Wed 14 Dec 14:37:05 GMT 2016 Using executable: /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial. Test id: 141216. Benchmark: 7.1. Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename methane-efield.param .param) 2> test.err.141216.inp=methane-efield.param >&2 && mv $(basename methane-efield.param .param).castep test.out.141216.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. Passed. Charge Charge Charge Charge Charge Energy Force Force benchmark 0.29 0.32 0.32 0.32 -1.25 -212.0291663 -0.43154 -0.43154 test 0.29 0.32 0.32 0.32 -1.25 -212.0291663 -0.43153 -0.43153 Force Force Force Force Force Force Force benchmark -0.43154 -0.32778 -0.32778 -0.32217 -0.32778 -0.32217 -0.32778 test -0.43153 -0.32779 -0.32779 -0.32215 -0.32779 -0.32215 -0.32779 Force Force Force Force Force Force FreeEnergy benchmark -0.32217 -0.32778 -0.32778 1.40928 1.40928 1.40928 -212.0291663 test -0.32215 -0.32779 -0.32779 1.40927 1.40927 1.40927 -212.0291663 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.3489 -12.0991 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.3489 -12.0991 Pseudo Pseudo Species Species Species Species Species Total Total benchmark C H H H H H C 0.71 0.68 test C H H H H H C 0.71 0.68 Total Total Total d d d d d f f f f f p p benchmark 0.68 0.68 5.25 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.68 0.68 5.25 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 p p p s s s s s benchmark 0.0 0.0 3.68 0.71 0.68 0.68 0.68 1.57 test 0.0 0.0 3.68 0.71 0.68 0.68 0.68 1.57 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BN-dipole-sc.param .param) 2> test.err.141216.inp=BN-dipole-sc.param >&2 && mv $(basename BN-dipole-sc.param .param).castep test.out.141216.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. Passed. Charge Charge Energy Force Force Force Force benchmark 0.56 -0.56 -340.96333384 0.0017 0.0017 0.0017 -0.0017 test 0.56 -0.56 -340.96333422 0.00169 0.00169 0.00169 -0.00169 Force Force FreeEnergy Identity_Diff Identity_Diff Ion Ion benchmark -0.0017 -0.0017 -341.10374871 0.0 0.0 1.0 1.0 test -0.00169 -0.00169 -341.10374923 0.0 0.0 1.0 1.0 PS_Energy PS_Energy Pseudo Pseudo Species Species Total Total d d benchmark -70.1822 -261.9535 B N B N 2.44 5.56 0.0 0.0 test -70.1822 -261.9535 B N B N 2.44 5.56 0.0 0.0 f f p p s s benchmark 0.0 0.0 1.59 3.78 0.85 1.78 test 0.0 0.0 1.59 3.78 0.85 1.78 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BN-dipole-static.param .param) 2> test.err.141216.inp=BN-dipole-static.param >&2 && mv $(basename BN-dipole-static.param .param).castep test.out.141216.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. Passed. Charge Charge Energy Force Force Force Force benchmark 0.62 -0.62 -341.12600385 0.05127 0.05127 0.05127 -0.05127 test 0.62 -0.62 -341.12600691 0.05123 0.05123 0.05123 -0.05123 Force Force FreeEnergy Identity_Diff Identity_Diff Ion Ion benchmark -0.05127 -0.05127 -341.24413919 0.0 0.0 1.0 1.0 test -0.05123 -0.05123 -341.24413821 0.0 0.0 1.0 1.0 PS_Energy PS_Energy Pseudo Pseudo Species Species Total Total d d benchmark -70.1822 -261.9535 B N B N 2.38 5.62 0.0 0.0 test -70.1822 -261.9535 B N B N 2.38 5.62 0.0 0.0 f f p p s s benchmark 0.0 0.0 1.58 3.84 0.8 1.78 test 0.0 0.0 1.58 3.84 0.8 1.78 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H-Gamma.param .param) 2> test.err.141216.inp=H-Gamma.param >&2 && mv $(basename H-Gamma.param .param).castep test.out.141216.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/H-Gamma Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/H-Gamma. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/H-Gamma. Passed. AbsSpin Charge Energy Force Force Force FreeEnergy benchmark 1.00752 0.0 -13.54022624 0.0 0.0 0.0 -13.54022624 test 1.00752 0.0 -13.54022624 0.0 0.0 0.0 -13.54022624 Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p benchmark 0.0 1.0 -12.4156 H H 1.0 1.0 1.0 0.0 0.0 0.0 test 0.0 1.0 -12.4156 H H 1.0 1.0 1.0 0.0 0.0 0.0 s benchmark 1.0 test 1.0 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename K-edft-24extra.param .param) 2> test.err.141216.inp=K-edft-24extra.param >&2 && mv $(basename K-edft-24extra.param .param).castep test.out.141216.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft. Passed. Charge Energy Force Force Force FreeEnergy Identity_Diff Ion benchmark 0.0 -778.68289235 0.0 0.0 0.0 -778.77716009 0.0 1.0 test 0.0 -778.68289488 0.0 0.0 0.0 -778.77716666 0.0 1.0 PS_Energy Pseudo Species Total d f p s benchmark -777.3954 K K 9.0 0.0 0.0 6.34 2.66 test -777.3954 K K 9.0 0.0 0.0 6.34 2.66 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename K-edft.param .param) 2> test.err.141216.inp=K-edft.param >&2 && mv $(basename K-edft.param .param).castep test.out.141216.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft. Passed. Charge Energy Force Force Force FreeEnergy Identity_Diff Ion benchmark 0.0 -778.6828943 0.0 0.0 0.0 -778.77716001 0.0 1.0 test 0.0 -778.68289545 0.0 0.0 0.0 -778.77716659 0.0 1.0 PS_Energy Pseudo Species Total d f p s benchmark -777.3954 K K 9.0 0.0 0.0 6.34 2.66 test -777.3954 K K 9.0 0.0 0.0 6.34 2.66 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename KCl-stress.param .param) 2> test.err.141216.inp=KCl-stress.param >&2 && mv $(basename KCl-stress.param .param).castep test.out.141216.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/KCl-Gamma Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/KCl-Gamma. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/KCl-Gamma. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.97 -0.97 -0.97 -0.97 0.97 0.97 0.97 0.97 -4767.03452115 test -0.97 -0.97 -0.97 -0.97 0.97 0.97 0.97 0.97 -4767.03452115 Force Force Force Force Force Force Force benchmark 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 test 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 Force Force Force Force Force Force Force benchmark 0.08817 0.08817 0.08817 0.08817 0.08817 -0.08817 -0.08817 test 0.08817 0.08817 0.08817 0.08817 0.08817 -0.08817 -0.08817 Force Force Force Force Force Force Force benchmark -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 test -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 Force Force Force Identity_Diff Identity_Diff Ion Ion Ion Ion benchmark -0.08817 -0.08817 -0.08817 0.0 0.0 1.0 2.0 3.0 4.0 test -0.08817 -0.08817 -0.08817 0.0 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species Species benchmark 1.0 2.0 3.0 4.0 -407.2505 -779.7947 Cl K Cl Cl test 1.0 2.0 3.0 4.0 -407.2505 -779.7947 Cl K Cl Cl Species Species Species Species Species Species Stress Stress benchmark Cl Cl K K K K -29.5527 0.280911 test Cl Cl K K K K -29.5527 0.280928 Stress Stress Stress Stress Total Total Total Total Total benchmark 0.280911 -29.5527 0.280911 -29.5527 7.97 7.97 7.97 7.97 8.03 test 0.280928 -29.5527 0.280928 -29.5527 7.97 7.97 7.97 7.97 8.03 Total Total Total d d d d d d d d f f f f f benchmark 8.03 8.03 8.03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 8.03 8.03 8.03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f p p p p p p p p s s s benchmark 0.0 0.0 0.0 6.03 6.03 6.03 6.03 5.96 5.96 5.96 5.96 1.94 1.94 1.94 test 0.0 0.0 0.0 6.03 6.03 6.03 6.03 5.96 5.96 5.96 5.96 1.94 1.94 1.94 s s s s s benchmark 1.94 2.06 2.06 2.06 2.06 test 1.94 2.06 2.06 2.06 2.06 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename D-MnO2-1x1.param .param) 2> test.err.141216.inp=D-MnO2-1x1.param >&2 && mv $(basename D-MnO2-1x1.param .param).castep test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/MnO2-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/MnO2-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/MnO2-spe. Passed. AbsSpin Charge Charge Charge Energy Force Force Force benchmark 3.18578 -0.54 -0.54 1.08 -1526.92396758 0.0 0.0 1.14889 test 3.18578 -0.54 -0.54 1.08 -1526.92396763 0.0 0.0 1.14888 Force Force Force Force Force Force FreeEnergy benchmark 0.0 0.0 -1.14889 0.0 0.0 0.0 -1526.92397578 test 0.0 0.0 -1.14888 0.0 0.0 0.0 -1526.92397582 Identity_Diff Identity_Diff Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn test 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn Pseudo Species Species Species Spin Spin Spin Spin benchmark O O O Mn 2.99999 -0.01 -0.01 3.03 test O O O Mn 2.99999 -0.01 -0.01 3.03 Stress Stress Stress Stress Stress Stress Total Total benchmark -7.75704 0.0 0.0 -7.75704 0.0 -4.91574 6.54 6.54 test -7.75704 0.0 0.0 -7.75704 0.0 -4.91575 6.54 6.54 Total d d d f f f p p p s s s benchmark 5.92 0.0 0.0 5.34 0.0 0.0 0.0 4.65 4.65 0.31 1.89 1.89 0.28 test 5.92 0.0 0.0 5.34 0.0 0.0 0.0 4.65 4.65 0.31 1.89 1.89 0.28 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-allbands Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-allbands. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-allbands. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.10723013 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -216.10723053 0.0 0.0 -0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d benchmark 0.0 1.0 2.0 -102.1063 Si Si Si 4.0 4.0 0.0 test 0.0 1.0 2.0 -102.1063 Si Si Si 4.0 4.0 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.66 2.66 1.34 1.34 test 0.0 0.0 0.0 2.66 2.66 1.34 1.34 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-fine-grid Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-fine-grid. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-fine-grid. Passed. Charge Charge Eigenvalue Eigenvalue Energy Energy benchmark 0.0 0.0 -0.39997928 -0.15318264 -337.63411976 -337.66115786 test 0.0 0.0 -0.39997928 -0.15318264 -337.63415804 -337.66119614 Energy Force Force Force Force Force Force Identity_Diff Ion benchmark -337.69863142 0.0 0.0 0.0 -0.0 0.0 -0.0 0.00031 1.0 test -337.6986697 0.0 0.0 -0.0 -0.0 0.0 0.0 0.00031 1.0 Ion PS_Energy Pseudo Species Species Stress Stress Stress benchmark 2.0 -162.9411 Si Si Si -1.47265 0.0 0.0 test 2.0 -162.9411 Si Si Si -1.47265 0.0 0.0 Stress Stress Stress Total Total d d dEtot/dlogE f f benchmark -1.47265 0.0 -1.47265 4.0 4.0 0.0 0.0 -0.865606 0.0 0.0 test -1.47265 -0.0 -1.47265 4.0 4.0 0.0 0.0 -0.865606 0.0 0.0 p p s s benchmark 2.66 2.66 1.34 1.34 test 2.66 2.66 1.34 1.34 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-spe. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -215.12804997 -0.0 0.0 0.0 0.0 0.0 -0.0 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d benchmark 0.0 1.0 2.0 -101.58 Si Si Si 4.0 4.0 0.0 test 0.0 1.0 2.0 -101.58 Si Si Si 4.0 4.0 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.68 2.68 1.32 1.32 test 0.0 0.0 0.0 2.68 2.68 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si.param .param) 2> test.err.141216.inp=Si.param >&2 && mv $(basename Si.param .param).castep test.out.141216.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si8-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si8-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si8-spe. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -855.76091369 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -855.76091368 Force Force Force Force Force Force Force Force Force Force Force benchmark 0.0 -0.0 -0.0 0.0 0.0 -0.0 -0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 Force Force Force Force Force Force Force Force Force Force Force benchmark 0.0 -0.0 -0.0 0.0 -0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 -0.0 0.0 -0.0 -0.0 Force Force FreeEnergy Identity_Diff Ion Ion Ion Ion Ion Ion Ion benchmark -0.0 -0.0 -855.76091369 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 test 0.0 0.0 -855.76091368 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 Ion PS_Energy Pseudo Species Species Species Species Species Species benchmark 8.0 -101.323 Si Si Si Si Si Si Si test 8.0 -101.323 Si Si Si Si Si Si Si Species Species Total Total Total Total Total Total Total Total d benchmark Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 test Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 d d d d d d d f f f f f f f f p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.64 2.64 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.64 2.64 p p p p p p s s s s s s s s benchmark 2.64 2.64 2.64 2.64 2.64 2.64 1.36 1.36 1.36 1.36 1.36 1.36 1.36 1.36 test 2.64 2.64 2.64 2.64 2.64 2.64 1.36 1.36 1.36 1.36 1.36 1.36 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename GaAs.param .param) 2> test.err.141216.inp=GaAs.param >&2 && mv $(basename GaAs.param .param).castep test.out.141216.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral. Passed. Energy Force Force Force Force Force Force benchmark -236.59532042 0.366 0.28295 0.28238 -0.366 -0.28295 -0.28238 test -236.5953205 0.3664 0.28237 0.28214 -0.3664 -0.28237 -0.28214 FreeEnergy Identity_Diff Identity_Diff PS_Energy PS_Energy Pseudo benchmark -236.59532042 0.0 0.0 -167.7948 -57.541 As test -236.5953205 0.0 0.0 -167.7948 -57.541 As Pseudo benchmark Ga test Ga Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename D-MnO2-1x1.param .param) 2> test.err.141216.inp=D-MnO2-1x1.param >&2 && mv $(basename D-MnO2-1x1.param .param).castep test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/MnO2-bs Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/MnO2-bs. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/MnO2-bs. Passed. AbsSpin Charge Charge Charge Eigenvalue Eigenvalue Eigenvalue benchmark 3.18579 -0.54 -0.54 1.08 -23.158752 -21.033926 -9.689601 test 3.18579 -0.54 -0.54 1.08 -23.158752 -21.033926 -9.689601 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -9.685974 -9.684372 -6.356981 -6.356651 -5.219208 -5.004824 test -9.685974 -9.684372 -6.356981 -6.356651 -5.219208 -5.004824 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -4.990363 -4.26416 -1.27711 -1.267979 2.583319 6.135292 test -4.990363 -4.26416 -1.27711 -1.267979 2.583319 6.135292 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 7.891469 14.315421 14.971426 14.971717 18.236222 19.238571 test 7.891469 14.315421 14.971426 14.971717 18.236222 19.238571 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.239243 21.042916 22.514256 23.706705 23.706811 -21.877056 test 19.239243 21.042916 22.514256 23.706705 23.706811 -21.877056 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -21.387531 -10.282381 -8.904484 -8.630027 -7.872363 -6.90853 test -21.387531 -10.282381 -8.904484 -8.630027 -7.872363 -6.90853 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -5.825485 -5.420919 -5.416378 -4.854892 -2.220952 -1.463793 test -5.825485 -5.420919 -5.416378 -4.854892 -2.220952 -1.463793 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.499113 9.000403 9.472537 10.305172 12.35135 12.773584 test 6.499113 9.000403 9.472537 10.305172 12.35135 12.773584 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.224237 17.39157 17.947764 19.024461 21.431562 22.476188 test 16.224237 17.39157 17.947764 19.024461 21.431562 22.476188 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.350229 -22.081302 -21.311572 -9.697089 -9.37445 -8.519502 test 23.350229 -22.081302 -21.311572 -9.697089 -9.37445 -8.519502 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.805093 -7.780366 -5.53342 -5.441377 -4.893383 -4.361424 test -7.805093 -7.780366 -5.53342 -5.441377 -4.893383 -4.361424 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.247358 -1.945982 6.105035 8.131379 11.202417 11.354984 test -2.247358 -1.945982 6.105035 8.131379 11.202417 11.354984 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.810349 12.992716 15.297885 15.789108 18.76053 19.242708 test 11.810349 12.992716 15.297885 15.789108 18.76053 19.242708 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.732221 22.437111 25.972814 -23.101872 -21.060195 -8.799581 test 20.732221 22.437111 25.972814 -23.101872 -21.060195 -8.799581 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.682538 -8.671837 -5.176818 -5.070248 -5.05026 -3.090229 test -8.682538 -8.671837 -5.176818 -5.070248 -5.05026 -3.090229 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.088214 -1.565188 0.327217 0.338986 2.83373 6.701202 test -3.088214 -1.565188 0.327217 0.338986 2.83373 6.701202 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.322236 14.475424 16.076192 16.076736 18.900954 19.902185 test 8.322236 14.475424 16.076192 16.076736 18.900954 19.902185 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.903532 22.041137 22.912718 23.842399 23.842531 -21.868474 test 19.903532 22.041137 22.912718 23.842399 23.842531 -21.868474 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -21.374261 -9.559855 -8.308612 -7.927748 -6.94676 -6.503922 test -21.374261 -9.559855 -8.308612 -7.927748 -6.94676 -6.503922 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -5.484046 -2.669441 -2.368722 -2.093939 -0.371096 0.182565 test -5.484046 -2.669441 -2.368722 -2.093939 -0.371096 0.182565 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.649308 9.455211 9.968019 10.896529 12.914931 13.350219 test 6.649308 9.455211 9.968019 10.896529 12.914931 13.350219 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.259942 17.841432 18.266201 19.160028 21.745951 22.718035 test 17.259942 17.841432 18.266201 19.160028 21.745951 22.718035 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.932912 -22.071138 -21.295551 -8.972958 -8.682738 -7.862269 test 23.932912 -22.071138 -21.295551 -8.972958 -8.682738 -7.862269 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.995071 -6.904316 -5.143352 -2.44508 -2.147635 -2.102844 test -6.995071 -6.904316 -5.143352 -2.44508 -2.147635 -2.102844 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.447201 -0.212809 6.21288 8.601106 12.011439 12.027113 test -0.447201 -0.212809 6.21288 8.601106 12.011439 12.027113 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.197968 13.317055 16.100292 16.25383 19.502029 19.584474 test 12.197968 13.317055 16.100292 16.25383 19.502029 19.584474 Eigenvalue Eigenvalue Eigenvalue Energy Force Force benchmark 21.107273 22.819104 26.180117 -1526.92396752 -0.0 -0.0 test 21.107273 22.819104 26.180117 -1526.92396752 0.0 0.0 Force Force Force Force Force Force Force FreeEnergy benchmark 1.1493 0.0 0.0 -1.1493 0.0 0.0 0.0 -1526.92397571 test 1.1493 0.0 -0.0 -1.1493 0.0 0.0 0.0 -1526.92397571 Identity_Diff Identity_Diff Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn test 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn Pseudo Species Species Species Spin Spin Spin Spin Total benchmark O O O Mn 2.99999 -0.01 -0.01 3.03 6.54 test O O O Mn 2.99999 -0.01 -0.01 3.03 6.54 Total Total d d d f f f k k k k k k k k benchmark 6.54 5.92 0.0 0.0 5.34 0.0 0.0 0.0 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 test 6.54 5.92 0.0 0.0 5.34 0.0 0.0 0.0 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 k k k k k k k k k k p p p s s s benchmark 0.5 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 0.5 4.65 4.65 0.31 1.89 1.89 0.28 test 0.5 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 0.5 4.65 4.65 0.31 1.89 1.89 0.28 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-k222.param .param) 2> test.err.141216.inp=Si2-k222.param >&2 && mv $(basename Si2-k222.param .param).castep test.out.141216.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-Elnes Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-Elnes. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-Elnes. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -6.960819 0.288499 3.311192 3.323993 6.243523 test -6.960819 0.288499 3.311192 3.323993 6.243523 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.229974 8.232763 10.521079 12.475961 12.480043 test 8.229974 8.232763 10.521079 12.475961 12.480044 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.157561 16.779087 19.75657 19.757177 22.431033 test 14.157561 16.779088 19.75657 19.757177 22.431033 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 22.939262 22.944685 25.265287 29.127003 29.128053 test 22.939262 22.944685 25.265287 29.127003 29.128053 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 30.769653 30.777738 32.832075 34.400715 35.76357 test 30.769653 30.777738 32.832075 34.400715 35.76357 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 37.26784 37.268014 38.980992 38.981956 39.975329 test 37.26784 37.268014 38.980992 38.981956 39.975329 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 39.977879 43.577547 -5.275524 -2.053931 0.923013 test 39.977879 43.577547 -5.275524 -2.053931 0.923013 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.066672 6.310558 8.987651 10.143306 10.582079 test 2.066672 6.310558 8.987651 10.143306 10.582079 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.416665 15.51372 16.733999 17.169995 18.076231 test 14.416665 15.51372 16.733999 17.169996 18.076231 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.762659 22.806577 22.899722 24.412905 24.648048 test 21.762659 22.806577 22.899722 24.412905 24.648048 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.202025 28.133931 28.759753 30.361636 30.885031 test 25.202025 28.133932 28.759753 30.361636 30.885031 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 33.091578 33.93882 34.755268 34.928105 36.591255 test 33.091578 33.93882 34.755268 34.928105 36.591255 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 37.58836 39.830112 40.87757 41.585285 -6.570609 test 37.58836 39.830112 40.87757 41.585285 -6.570609 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.678854 3.649016 3.662869 6.706366 8.696643 test 0.678854 3.649016 3.662869 6.706366 8.696643 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.703038 10.962587 12.924963 12.929383 14.716921 test 8.703038 10.962587 12.924964 12.929383 14.716921 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.312005 20.265501 20.267924 22.894356 23.379162 test 17.312005 20.265501 20.267924 22.894356 23.379162 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.384506 25.850184 29.561452 29.566701 31.159012 test 23.384506 25.850184 29.561452 29.566701 31.159012 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 31.17326 33.264871 34.888463 36.163748 37.751266 test 31.17326 33.264871 34.888463 36.163748 37.751266 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 37.752285 39.471627 39.472507 40.459291 40.46054 test 37.752285 39.471627 39.472507 40.459291 40.46054 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 44.10919 -4.908148 -1.654036 1.328338 2.43415 test 44.10919 -4.908148 -1.654036 1.328338 2.43415 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 6.799868 9.455026 10.592452 11.044048 14.888457 test 6.799868 9.455026 10.592452 11.044048 14.888457 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.93931 17.150296 17.597507 18.596425 22.238026 test 15.93931 17.150296 17.597507 18.596425 22.238026 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.269786 23.325339 24.889236 25.123244 25.70994 test 23.269786 23.325339 24.889236 25.123244 25.70994 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.602032 29.24121 30.847374 31.390464 33.618807 test 28.602032 29.24121 30.847374 31.390464 33.618807 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 34.351434 35.245637 35.398376 37.070623 38.094469 test 34.351434 35.245637 35.398376 37.070623 38.094469 Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force benchmark 40.325518 41.373962 42.05599 -390.04652264 0.0 0.0 0.0 test 40.325518 41.373962 42.055991 -390.04650881 -0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 0.00126 1.0 1.0 -205.1678 Si Si test 0.0 0.0 0.0 0.00126 1.0 1.0 -205.1678 Si Si Species Spin Spin Spin Total Total d d f f k k k benchmark Si:c 1.0 0.55 0.45 4.1 4.9 0.0 0.0 0.0 0.0 -0.25 -0.25 -0.25 test Si:c 1.0 0.55 0.45 4.1 4.9 0.0 0.0 0.0 0.0 -0.25 -0.25 -0.25 k k k k k k k k k p p s benchmark 0.25 -0.25 -0.25 -0.25 -0.25 -0.25 0.25 -0.25 -0.25 2.55 3.34 1.55 test 0.25 -0.25 -0.25 -0.25 -0.25 -0.25 0.25 -0.25 -0.25 2.55 3.34 1.55 s benchmark 1.56 test 1.56 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-bs.param .param) 2> test.err.141216.inp=Si2-bs.param >&2 && mv $(basename Si2-bs.param .param).castep test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-bs Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-bs. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-bs. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -3.923971 1.380928 3.604133 4.083845 7.62526 test 0.0 0.0 -3.923971 1.380928 3.604133 4.083845 7.62526 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.178759 12.390898 12.686083 16.526494 16.661786 18.00495 test 9.178759 12.390898 12.686083 16.526494 16.661786 18.00495 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.811426 20.119264 21.404225 22.349537 23.585407 25.160901 test 19.811426 20.119264 21.404225 22.349537 23.585407 25.160901 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 26.646429 28.946862 31.022069 32.11761 33.443754 33.708878 test 26.646429 28.946862 31.022069 32.117611 33.443754 33.708878 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.396186 -0.525595 2.81489 3.602247 7.136975 8.235863 test -2.396186 -0.525595 2.81489 3.602247 7.136976 8.235863 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.706547 14.777898 17.206959 17.323392 18.931949 19.34113 test 14.706546 14.777898 17.206959 17.323392 18.931949 19.34113 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.382692 21.677639 22.432855 25.184676 25.529717 26.012082 test 21.382691 21.677639 22.432855 25.184677 25.529717 26.012082 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 27.434772 28.957209 29.47257 30.476042 31.133723 -3.485972 test 27.434772 28.957209 29.47257 30.476042 31.133723 -3.485973 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.446456 2.941326 4.36363 9.191584 9.887836 11.370805 test 0.446456 2.941326 4.36363 9.191584 9.887836 11.370805 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.330243 15.483733 16.135336 18.41065 19.497032 20.708868 test 12.330243 15.483733 16.135336 18.41065 19.497031 20.708868 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 21.688405 23.826316 24.948535 25.896043 27.689196 28.817345 test 21.688405 23.826316 24.948535 25.896043 27.689196 28.817345 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 29.575426 31.403412 32.479723 32.730464 -2.759413 -0.367414 test 29.575426 31.403412 32.479723 32.730464 -2.759414 -0.367414 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.248757 4.414208 8.1229 11.808515 11.879406 13.347784 test 2.248757 4.414208 8.1229 11.808515 11.879406 13.347784 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.398356 14.433254 18.960304 21.524747 21.537745 22.642259 test 14.398356 14.433254 18.960304 21.524747 21.537745 22.642258 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.131212 25.262551 26.220739 26.693323 28.758884 28.819101 test 23.131212 25.262551 26.220739 26.693323 28.758884 28.819101 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 31.595095 32.168405 32.479148 -4.471801 1.668359 3.976301 test 31.595095 32.168405 32.479149 -4.471801 1.668359 3.976301 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.551403 9.073841 10.042464 10.19598 12.661305 12.893858 test 5.551403 9.07384 10.042464 10.19598 12.661305 12.893858 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.137119 16.589402 18.820528 20.591534 21.852561 23.183838 test 16.137119 16.589402 18.820528 20.591534 21.852561 23.183838 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 24.730409 25.490428 28.210702 28.966784 30.064159 33.296608 test 24.730408 25.490428 28.210702 28.966784 30.064159 33.296608 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 33.800589 34.469545 -2.206666 -0.63645 2.169274 3.302026 test 33.800589 34.469545 -2.206666 -0.63645 2.169274 3.302026 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.67649 10.594765 11.655306 13.843761 14.843199 17.598768 test 8.67649 10.594765 11.655306 13.843761 14.843199 17.598768 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.753844 20.69639 22.026914 22.646463 24.123952 24.913038 test 18.753843 20.69639 22.026914 22.646462 24.123952 24.913038 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 25.536214 26.281216 27.739734 28.636634 29.772584 30.87042 test 25.536214 26.281215 27.739734 28.636634 29.772584 30.87042 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 31.804845 -4.990295 3.097415 4.988719 5.076022 8.464661 test 31.804845 -4.990296 3.097415 4.988719 5.076022 8.464661 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.107175 10.861693 11.103026 13.961016 14.707678 16.285857 test 10.107175 10.861693 11.103026 13.961016 14.707678 16.285857 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.932048 19.628786 20.947066 24.2889 24.742532 25.803296 test 17.932048 19.628786 20.947066 24.2889 24.742532 25.803296 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 28.389543 28.611922 30.063117 33.705612 34.305906 35.835875 test 28.389543 28.611922 30.063116 33.705612 34.305906 35.835875 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.267326 -0.503685 4.017011 4.746182 8.515063 9.856992 test -3.267326 -0.503685 4.017011 4.746182 8.515063 9.856992 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.472288 13.745035 15.320945 17.041074 17.952013 18.184756 test 10.472288 13.745035 15.320945 17.041074 17.952013 18.184756 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.029661 21.60074 25.045157 26.415012 27.01409 28.021251 test 19.029661 21.60074 25.045157 26.415012 27.01409 28.021251 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 29.037121 29.294962 31.54609 32.878818 33.126247 -5.537642 test 29.037121 29.294962 31.54609 32.878818 33.126247 -5.537642 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.728072 6.042295 6.042295 8.868671 9.347519 9.347519 test 4.728072 6.042295 6.042295 8.868671 9.347519 9.347519 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.138151 13.720509 13.720509 14.948162 17.008965 18.855155 test 11.138151 13.720509 13.720509 14.948162 17.008965 18.855155 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.855155 22.908134 27.999889 27.999889 28.260381 31.293366 test 18.855155 22.908134 27.999889 27.999889 28.26038 31.293366 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 31.293366 33.224951 33.224951 34.393973 -4.014893 0.312749 test 31.293366 33.224951 33.224951 34.393973 -4.014894 0.312749 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.23287 5.23287 7.996158 9.807424 9.807424 14.101723 test 5.23287 5.23287 7.996158 9.807424 9.807424 14.101723 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.071743 15.071743 16.050843 20.372368 20.372368 20.418289 test 15.071743 15.071743 16.050843 20.372368 20.372368 20.418289 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 23.365851 25.20407 25.20407 29.389124 30.878355 31.317088 test 23.365851 25.20407 25.20407 29.389124 30.878355 31.317088 Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force benchmark 31.317088 33.867205 33.867205 -216.31468783 0.0 0.0 0.0 0.0 test 31.317088 33.867205 33.867205 -216.31468783 0.0 0.0 -0.0 0.0 Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark 0.0 0.0 -216.31469747 0.0 1.0 2.0 -102.1518 Si test 0.0 0.0 -216.31469748 0.0 1.0 2.0 -102.1518 Si Species Species Total Total d d f f k k k benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 -0.375 -0.375 -0.125 test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 -0.375 -0.375 -0.125 k k k k k k k k k k benchmark -0.375 0.125 -0.375 -0.375 0.125 -0.125 -0.375 0.375 -0.375 -0.125 test -0.375 0.125 -0.375 -0.375 0.125 -0.125 -0.375 0.375 -0.375 -0.125 k k k k k k k k k k benchmark -0.125 -0.375 0.125 -0.375 0.375 0.125 -0.125 0.125 0.125 0.125 test -0.125 -0.375 0.125 -0.375 0.375 0.125 -0.125 0.125 0.125 0.125 k k k k k k k p p s s benchmark -0.375 0.125 0.125 0.125 0.375 0.375 0.375 2.64 2.64 1.36 1.36 test -0.375 0.125 0.125 0.125 0.375 0.375 0.375 2.64 2.64 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-optics.param .param) 2> test.err.141216.inp=Si2-optics.param >&2 && mv $(basename Si2-optics.param .param).castep test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-optics Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-optics. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-optics. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.31468783 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -216.31468783 0.0 0.0 -0.0 0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si test -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-optics.param .param) 2> test.err.141216.inp=Si2-optics.param >&2 && mv $(basename Si2-optics.param .param).castep test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.31468783 0.0 0.0 0.0 0.0 0.0 -0.0 test 0.0 0.0 -216.31468783 0.0 0.0 -0.0 -0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si test -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-core.param .param) 2> test.err.141216.inp=Si2-core.param >&2 && mv $(basename Si2-core.param .param).castep test.out.141216.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 Energy Force Force Force Force Force Force Identity_Diff Ion benchmark -390.04652263 0.0 0.0 -0.0 0.0 0.0 0.0 0.00126 1.0 test -390.04650881 0.0 0.0 -0.0 -0.0 0.0 0.0 0.00126 1.0 Ion PS_Energy Pseudo Species Species Spin Spin Spin Total Total d benchmark 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 test 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.55 3.34 1.55 1.56 test 0.0 0.0 0.0 2.55 3.34 1.55 1.56 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-bs.param .param) 2> test.err.141216.inp=Si2-bs.param >&2 && mv $(basename Si2-bs.param .param).castep test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.31468784 0.0 0.0 0.0 0.0 0.0 -0.0 test 0.0 0.0 -216.31468783 0.0 0.0 0.0 0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si test -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-all.param .param) 2> test.err.141216.inp=Si2-all.param >&2 && mv $(basename Si2-all.param .param).castep test.out.141216.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 Energy Force Force Force Force Force Force Identity_Diff Ion benchmark -390.04652263 0.0 0.0 -0.0 0.0 0.0 0.0 0.00126 1.0 test -390.04650881 0.0 0.0 -0.0 -0.0 0.0 0.0 0.00126 1.0 Ion PS_Energy Pseudo Species Species Spin Spin Spin Total Total d benchmark 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 test 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.55 3.34 1.55 1.56 test 0.0 0.0 0.0 2.55 3.34 1.55 1.56 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-dos.param .param) 2> test.err.141216.inp=Si2-dos.param >&2 && mv $(basename Si2-dos.param .param).castep test.out.141216.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.31468782 0.0 0.0 0.0 0.0 0.0 -0.0 test 0.0 0.0 -216.31468783 -0.0 0.0 0.0 0.0 0.0 -0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -216.31469746 0.0 1.0 2.0 -102.1518 Si Si Si test -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA-spin-geom.param .param) 2> test.err.141216.inp=N2-LDA-spin-geom.param >&2 && mv $(basename N2-LDA-spin-geom.param .param).castep test.out.141216.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom. Passed. AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy benchmark 0.0 0.0 0.0 0.0 0.0 -521.2553606 0.0 test 0.0 0.0 0.0 0.0 0.0 -521.2553606 0.0 Energy Energy Energy Energy Force benchmark -520.595309 0.0 -520.43455946 0.0 7.83579 test -520.59531978 0.0 -520.43453996 0.0 7.8357 Force Force Force Force Force Force Force benchmark 0.0 0.0 -7.83579 0.0 0.0 1.11312 0.0 test -0.0 -0.0 -7.8357 0.0 0.0 1.11329 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -1.11312 0.0 0.0 0.04844 0.0 0.0 test -0.0 -1.11329 0.0 0.0 0.04837 -0.0 -0.0 Force Force Force Force Force Force Force benchmark -0.04844 0.0 0.0 0.04844 0.0 0.0 -0.04844 test -0.04837 0.0 0.0 0.04837 -0.0 -0.0 -0.04837 Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 1.0 2.0 -253.2142 N N test 0.0 0.0 0.0 1.0 2.0 -253.2142 N N Species Spin Spin Spin Spin Spin TDDFT_Eigenvalues TDDFT_Eigenvalues benchmark N 0.0 0.0 -0.0 0.0 0.0 4.48924976119 3.33991859164 test N -0.0 -0.0 0.0 0.0 0.0 4.48925000027 3.33993108266 TDDFT_Eigenvalues Total Total d d f f p p s s benchmark 3.16882985835 5.0 5.0 0.0 0.0 0.0 0.0 3.09 3.09 1.91 1.91 test 3.16881138337 5.0 5.0 0.0 0.0 0.0 0.0 3.09 3.09 1.91 1.91 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA-geom.param .param) 2> test.err.141216.inp=N2-LDA-geom.param >&2 && mv $(basename N2-LDA-geom.param .param).castep test.out.141216.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 0.0 -527.59007561 0.0 -527.11283976 0.0 test 0.0 0.0 -527.59007561 0.0 -527.11283432 0.0 Energy Energy Force Force Force Force benchmark -527.10205734 0.0 3.58529 0.0 0.0 -3.58529 test -527.10207957 0.0 3.58533 -0.0 -0.0 -3.58533 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.07041 0.0 0.0 -0.07041 0.0 test 0.0 0.0 0.07023 -0.0 -0.0 -0.07023 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.00426 0.0 0.0 -0.00426 0.0 0.0 test 0.0 0.00417 -0.0 -0.0 -0.00417 0.0 0.0 Force Force Force Force Force Force Identity_Diff benchmark 0.00426 0.0 0.0 -0.00426 0.0 0.0 0.0 test 0.00417 -0.0 -0.0 -0.00417 0.0 0.0 0.0 Ion Ion PS_Energy Pseudo Species Species TDDFT_Eigenvalues benchmark 1.0 2.0 -256.4404 N N N 5.75350631766 test 1.0 2.0 -256.4404 N N N 5.75350457905 TDDFT_Eigenvalues TDDFT_Eigenvalues Total Total d d f f p benchmark 5.18615798803 5.17533140714 5.0 5.0 0.0 0.0 0.0 0.0 3.12 test 5.18614935501 5.17535714115 5.0 5.0 0.0 0.0 0.0 0.0 3.12 p s s benchmark 3.12 1.88 1.88 test 3.12 1.88 1.88 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-PBE.param .param) 2> test.err.141216.inp=N2-PBE.param >&2 && mv $(basename N2-PBE.param .param).castep test.out.141216.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. Charge Charge Energy Energy Force Force Force benchmark 0.0 0.0 -530.23961933 0.0 3.59275 0.0 0.0 test 0.0 0.0 -530.23961933 0.0 3.5927 -0.0 -0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo benchmark -3.59275 0.0 0.0 0.0 1.0 2.0 -258.0326 N test -3.5927 0.0 0.0 0.0 1.0 2.0 -258.0326 N Species Species TDDFT_Eigenvalues Total Total d d f f p benchmark N N 5.69988975317 5.0 5.0 0.0 0.0 0.0 0.0 3.14 test N N 5.69989167718 5.0 5.0 0.0 0.0 0.0 0.0 3.14 p s s benchmark 3.14 1.86 1.86 test 3.14 1.86 1.86 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA-cg.param .param) 2> test.err.141216.inp=N2-LDA-cg.param >&2 && mv $(basename N2-LDA-cg.param .param).castep test.out.141216.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. Charge Charge Energy Energy Force Force Force benchmark -0.0 0.0 -527.59007561 0.0 3.58543 0.0 0.0 test 0.0 0.0 -527.59007561 0.0 3.58546 -0.0 -0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo benchmark -3.58543 0.0 0.0 0.0 1.0 2.0 -256.4404 N test -3.58546 0.0 0.0 0.0 1.0 2.0 -256.4404 N Species Species TDDFT_Eigenvalues Total Total d d f f p benchmark N N 5.75350315969 5.0 5.0 0.0 0.0 0.0 0.0 3.14 test N N 5.75350328611 5.0 5.0 0.0 0.0 0.0 0.0 3.14 p s s benchmark 3.14 1.86 1.86 test 3.14 1.86 1.86 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-PBE-spin.param .param) 2> test.err.141216.inp=N2-PBE-spin.param >&2 && mv $(basename N2-PBE-spin.param .param).castep test.out.141216.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. AbsSpin Charge Charge Energy Energy Force Force benchmark 1e-06 -0.0 0.0 -530.23961933 0.0 3.60363 0.0 test 1e-06 0.0 0.0 -530.23961933 0.0 3.60239 -0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy benchmark 0.0 -3.60363 0.0 0.0 0.0 1.0 2.0 -258.0326 test -0.0 -3.60239 0.0 0.0 0.0 1.0 2.0 -258.0326 Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total benchmark N N N -0.0 0.0 0.0 3.76149632415 5.0 5.0 test N N N 0.0 -0.0 -0.0 3.7615031566 5.0 5.0 d d f f p p s s benchmark 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 test 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA-dav.param .param) 2> test.err.141216.inp=N2-LDA-dav.param >&2 && mv $(basename N2-LDA-dav.param .param).castep test.out.141216.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. Charge Charge Energy Energy Force Force Force benchmark -0.0 0.0 -527.59007561 0.0 3.58529 0.0 0.0 test 0.0 0.0 -527.59007561 0.0 3.58533 -0.0 -0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo benchmark -3.58529 0.0 0.0 0.0 1.0 2.0 -256.4404 N test -3.58533 0.0 0.0 0.0 1.0 2.0 -256.4404 N Species Species TDDFT_Eigenvalues Total Total d d f f p benchmark N N 5.75350631766 5.0 5.0 0.0 0.0 0.0 0.0 3.14 test N N 5.75350457905 5.0 5.0 0.0 0.0 0.0 0.0 3.14 p s s benchmark 3.14 1.86 1.86 test 3.14 1.86 1.86 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-PBE0.param .param) 2> test.err.141216.inp=N2-PBE0.param >&2 && mv $(basename N2-PBE0.param .param).castep test.out.141216.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. Charge Charge Energy Energy Force Force Force benchmark 0.0 0.0 -518.1378579 0.0 0.45076 0.0 0.0 test 0.0 0.0 -518.1378579 0.0 0.45075 -0.0 -0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo benchmark -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 N test -0.45075 0.0 0.0 0.0 1.0 2.0 -249.1731 N Species Species TDDFT_Eigenvalues Total Total d d f f p benchmark N N 6.12079145761 5.0 5.0 0.0 0.0 0.0 0.0 3.11 test N N 6.12079918802 5.0 5.0 0.0 0.0 0.0 0.0 3.11 p s s benchmark 3.11 1.89 1.89 test 3.11 1.89 1.89 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA-spin.param .param) 2> test.err.141216.inp=N2-LDA-spin.param >&2 && mv $(basename N2-LDA-spin.param .param).castep test.out.141216.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. AbsSpin Charge Charge Energy Energy Force Force benchmark 0.0 -0.0 0.0 -527.59007697 0.0 3.67083 0.0 test 0.0 0.0 0.0 -527.59007697 0.0 3.67076 -0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy benchmark 0.0 -3.67083 0.0 0.0 0.0 1.0 2.0 -256.4404 test -0.0 -3.67076 0.0 0.0 0.0 1.0 2.0 -256.4404 Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total benchmark N N N -0.0 -0.0 -0.0 4.24878749177 5.0 5.0 test N N N -0.0 0.0 0.0 4.24878524732 5.0 5.0 d d f f p p s s benchmark 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 test 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-PBE0-spin.param .param) 2> test.err.141216.inp=N2-PBE0-spin.param >&2 && mv $(basename N2-PBE0-spin.param .param).castep test.out.141216.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. AbsSpin Charge Charge Energy Energy Force Force benchmark 5e-06 -0.0 -0.0 -518.1378579 0.0 0.45076 0.0 test 6e-06 0.0 0.0 -518.1378579 0.0 0.45076 -0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy benchmark 0.0 -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 test -0.0 -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total benchmark N N N -0.0 0.0 0.0 4.19570409562 5.0 5.0 test N N N 0.0 0.0 0.0 4.19717351159 5.0 5.0 d d f f p p s s benchmark 0.0 0.0 0.0 0.0 3.11 3.11 1.89 1.89 test 0.0 0.0 0.0 0.0 3.11 3.11 1.89 1.89 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-PBE-gammaoff.param .param) 2> test.err.141216.inp=N2-PBE-gammaoff.param >&2 && mv $(basename N2-PBE-gammaoff.param .param).castep test.out.141216.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. Passed. Charge Charge Energy Energy Force Force Force benchmark 0.0 0.0 -530.23961934 0.0 3.59258 0.0 0.0 test 0.0 0.0 -530.23961934 0.0 3.59258 -0.0 -0.0 Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo benchmark -3.59258 0.0 0.0 0.0 1.0 2.0 -258.0326 N test -3.59258 0.0 0.0 0.0 1.0 2.0 -258.0326 N Species Species TDDFT_Eigenvalues Total Total d d f f p benchmark N N 5.6998905556 5.0 5.0 0.0 0.0 0.0 0.0 3.13 test N N 5.69989317688 5.0 5.0 0.0 0.0 0.0 0.0 3.13 p s s benchmark 3.13 1.87 1.87 test 3.13 1.87 1.87 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA.param .param) 2> test.err.141216.inp=N2-LDA.param >&2 && mv $(basename N2-LDA.param .param).castep test.out.141216.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spectral Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spectral. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spectral. Passed. Charge Charge Energy Force Force Force Force benchmark -0.0 0.0 -527.59007561 -8.27769 0.0 0.0 8.27769 test 0.0 0.0 -527.59007561 -8.2777 0.0 0.0 8.2777 Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 1.0 2.0 -256.4404 N N test -0.0 -0.0 0.0 1.0 2.0 -256.4404 N N Species TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues benchmark N 5.75350276603 6.40209472026 6.40294924043 test N 5.75350290016 6.40209497982 6.40294920762 TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues benchmark 6.80728740962 6.80728813651 8.41652644931 test 6.80728726672 6.80728807862 8.41652666687 TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues benchmark 8.41652764141 8.91971727587 11.5317815972 test 8.41652764942 8.91971674311 11.5317819601 TDDFT_Eigenvalues Total Total d d f f p p s s benchmark 11.7423153577 5.0 5.0 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 test 11.7423138995 5.0 5.0 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BC2N-geom.param .param) 2> test.err.141216.inp=BC2N-geom.param >&2 && mv $(basename BC2N-geom.param .param).castep test.out.141216.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/BC2N-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/BC2N-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/BC2N-geom. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark 0.46 0.46 -0.3 -0.3 0.2 0.2 -0.36 -0.36 -1317.7038525 test 0.46 0.46 -0.3 -0.3 0.2 0.2 -0.36 -0.36 -1317.7038525 Energy Energy Energy Energy Force benchmark -1317.70586732 -1317.70711555 -1317.70717524 -1317.70721572 -0.0 test -1317.70586732 -1317.70711555 -1317.70717524 -1317.70721572 0.0 Force Force Force Force Force Force Force benchmark 0.09078 0.0 0.0 -0.09078 0.0 0.06366 0.0 test 0.09078 0.0 0.0 -0.09078 0.0 0.06366 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.06366 0.0 0.0 0.0 -0.35418 0.0 test 0.0 -0.06366 0.0 0.0 0.0 -0.35418 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.35418 0.0 0.13374 0.0 0.0 -0.13374 test -0.0 0.35418 0.0 0.13374 0.0 0.0 -0.13374 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.03344 0.0 0.0 -0.03344 test 0.0 0.0 -0.0 0.03344 0.0 0.0 -0.03344 Force Force Force Force Force Force Force benchmark 0.0 0.04141 0.0 0.0 -0.04141 0.0 0.0 test 0.0 0.04141 0.0 0.0 -0.04141 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.21221 0.0 0.0 0.21221 0.0 0.09985 test 0.0 -0.21221 0.0 0.0 0.21221 0.0 0.09985 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.09985 0.0 0.0 0.0 -0.05129 test 0.0 0.0 -0.09985 0.0 0.0 0.0 -0.05129 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.05129 0.0 0.01011 0.0 0.0 test 0.0 0.0 0.05129 0.0 0.01011 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.01011 0.0 0.0 0.0 0.0015 0.0 0.0 test -0.01011 0.0 0.0 0.0 0.0015 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.0015 0.0 0.04176 0.0 0.0 -0.04176 0.0 test -0.0015 0.0 0.04176 0.0 0.0 -0.04176 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.0305 0.0 0.0 0.0305 0.0 test 0.0 0.0 -0.0305 0.0 0.0 0.0305 0.0 Force Force Force Force Force Force Force benchmark 0.00578 0.0 0.0 -0.00578 0.0 0.0 0.0 test 0.00578 0.0 0.0 -0.00578 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.00056 0.0 -0.0 0.00056 0.0 0.02564 0.0 test -0.00056 0.0 0.0 0.00056 0.0 0.02564 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.02564 0.0 0.0 0.0 -0.00219 0.0 test 0.0 -0.02564 0.0 0.0 0.0 -0.00219 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.00219 0.0 -0.00243 0.0 0.0 0.00243 test 0.0 0.00219 0.0 -0.00243 0.0 0.0 0.00243 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 -0.00067 0.0 0.0 0.00067 test 0.0 0.0 0.0 -0.00067 0.0 0.0 0.00067 Force Force Force Force Force Force Force benchmark 0.0 -0.00258 0.0 0.0 0.00258 0.0 0.0 test 0.0 -0.00258 0.0 0.0 0.00258 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00219 0.0 0.0 0.00219 0.0 -0.00243 test 0.0 -0.00219 0.0 0.0 0.00219 0.0 -0.00243 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.00243 0.0 0.0 0.0 -0.00067 test 0.0 0.0 0.00243 0.0 0.0 0.0 -0.00067 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.00067 0.0 -0.00258 0.0 0.0 test 0.0 0.0 0.00067 0.0 -0.00258 0.0 0.0 Force Force Force FreeEnergy FreeEnergy benchmark 0.00258 0.0 0.0 -1317.7038525 -1317.70586732 test 0.00258 0.0 0.0 -1317.7038525 -1317.70586732 FreeEnergy FreeEnergy FreeEnergy Identity_Diff benchmark -1317.70711555 -1317.70717524 -1317.70721572 0.0 test -1317.70711555 -1317.70717524 -1317.70721572 0.0 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 1.0 2.0 1.0 2.0 3.0 4.0 1.0 2.0 -70.1517 test 0.0 0.0 1.0 2.0 1.0 2.0 3.0 4.0 1.0 2.0 -70.1517 PS_Energy PS_Energy Pseudo Pseudo Pseudo Species Species Species benchmark -145.2891 -260.5166 B C N B B C test -145.2891 -260.5166 B C N B B C Species Species Species Species Species Total Total Total Total Total benchmark C C C N N 2.54 2.54 4.3 4.3 3.8 test C C C N N 2.54 2.54 4.3 4.3 3.8 Total Total Total d d d d d d d d f f f f f benchmark 3.8 5.36 5.36 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 3.8 5.36 5.36 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f p p p p p p p p s s s benchmark 0.0 0.0 0.0 1.94 1.94 3.22 3.22 2.74 2.74 3.91 3.91 0.6 0.6 1.08 test 0.0 0.0 0.0 1.94 1.94 3.22 3.22 2.74 2.74 3.91 3.91 0.6 0.6 1.08 s s s s s benchmark 1.08 1.07 1.07 1.45 1.45 test 1.08 1.07 1.07 1.45 1.45 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-cellopt.param .param) 2> test.err.141216.inp=Si2-cellopt.param >&2 && mv $(basename Si2-cellopt.param .param).castep test.out.141216.inp=Si2-cellopt.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-cellopt.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-cellopt.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.419122 -216.44582616 -216.46770554 -216.66058654 test 0.0 -0.0 -216.41912202 -216.44582616 -216.46770554 -216.66058646 Energy Energy Energy Energy Energy benchmark -216.80051496 -216.89427124 -216.95037418 -216.980708 -216.99457246 test -216.80051488 -216.89427118 -216.95037414 -216.980708 -216.99457247 Energy Energy Energy Energy Energy benchmark -217.00112771 -217.00555353 -217.00712556 -217.00986984 -217.01037475 test -217.00112771 -217.00555342 -217.00712551 -217.0098698 -217.01037473 Energy Energy Energy Energy Energy benchmark -217.0102381 -217.01063846 -217.01086627 -217.01099814 -217.01107316 test -217.01023809 -217.01063845 -217.01086627 -217.01099814 -217.01107316 Energy Energy Force Force Force Force benchmark -217.01111509 -217.01113735 -0.0 0.0 -1.08498 0.0 test -217.01111509 -217.01113735 1e-05 0.0 -1.08498 -1e-05 Force Force Force Force Force Force Force benchmark -0.0 1.08498 -0.0 1e-05 -0.89409 0.0 -1e-05 test -0.0 1.08498 1e-05 1e-05 -0.8941 -1e-05 -1e-05 Force Force Force Force Force Force Force benchmark 0.89409 -0.0 1e-05 -0.71898 0.0 -1e-05 0.71898 test 0.8941 1e-05 1e-05 -0.71898 -1e-05 -1e-05 0.71898 Force Force Force Force Force Force Force benchmark -0.0 0.0 -0.56163 0.0 -0.0 0.56163 -0.0 test 1e-05 0.0 -0.56164 -1e-05 -0.0 0.56164 1e-05 Force Force Force Force Force Force Force benchmark 1e-05 -0.42092 0.0 -1e-05 0.42092 -0.0 0.0 test 1e-05 -0.42092 -1e-05 -1e-05 0.42092 1e-05 0.0 Force Force Force Force Force Force Force benchmark -0.30201 0.0 -0.0 0.30201 -0.0 0.0 -0.20769 test -0.30201 -1e-05 -0.0 0.30201 -0.0 0.0 -0.20769 Force Force Force Force Force Force Force benchmark 0.0 -0.0 0.20769 0.0 -1e-05 -0.13929 -0.0 test 0.0 -0.0 0.20769 -0.0 -0.0 -0.13927 0.0 Force Force Force Force Force Force Force benchmark 1e-05 0.13929 0.0 -1e-05 -0.08988 -0.0 1e-05 test 0.0 0.13927 -2e-05 -1e-05 -0.08988 2e-05 1e-05 Force Force Force Force Force Force Force benchmark 0.08988 0.0 -1e-05 -0.05445 -0.0 1e-05 0.05445 test 0.08988 -2e-05 -1e-05 -0.05445 2e-05 1e-05 0.05445 Force Force Force Force Force Force Force benchmark 0.0 -1e-05 -0.02738 -0.0 1e-05 0.02738 0.0 test -1e-05 -1e-05 -0.02738 1e-05 1e-05 0.02738 -1e-05 Force Force Force Force Force Force Force benchmark -0.0 -0.00736 -0.0 0.0 0.00736 0.0 -0.0 test -0.0 -0.00736 1e-05 0.0 0.00736 -1e-05 -0.0 Force Force Force Force Force Force Force benchmark 0.00487 -0.0 0.0 -0.00487 0.0 -0.0 0.01525 test 0.00487 1e-05 0.0 -0.00487 -0.0 -0.0 0.01525 Force Force Force Force Force Force Force benchmark -0.0 0.0 -0.01525 0.0 -0.0 0.01782 -0.0 test 0.0 0.0 -0.01525 -0.0 -0.0 0.01782 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.01782 0.0 -0.0 0.01937 -0.0 0.0 test 0.0 -0.01782 -0.0 -0.0 0.01937 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.01937 -0.0 0.0 0.01994 0.0 -0.0 -0.01994 test -0.01937 0.0 0.0 0.01994 -0.0 -0.0 -0.01994 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.02042 0.0 -0.0 -0.02042 -0.0 test 0.0 0.0 0.02042 -0.0 -0.0 -0.02042 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.02032 0.0 -0.0 -0.02032 -0.0 0.0 test 0.0 0.02032 -0.0 -0.0 -0.02032 0.0 0.0 Force Force Force Force FreeEnergy FreeEnergy benchmark 0.02032 0.0 -0.0 -0.02032 -216.42016411 -216.44693237 test 0.02032 -0.0 -0.0 -0.02032 -216.42016411 -216.44693237 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.46881405 -216.66074391 -216.80052808 -216.89427229 -216.95037487 test -216.46881405 -216.66074383 -216.80052801 -216.89427223 -216.95037483 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.98070869 -216.9945731 -217.00112837 -217.00555426 -217.0071263 test -216.98070869 -216.9945731 -217.00112837 -217.00555415 -217.00712624 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00987058 -217.01037549 -217.01023883 -217.01063919 -217.010867 test -217.00987054 -217.01037547 -217.01023882 -217.01063918 -217.01086699 FreeEnergy FreeEnergy FreeEnergy FreeEnergy Identity_Diff benchmark -217.01099886 -217.01107388 -217.01111581 -217.01113807 0.0 test -217.01099886 -217.01107388 -217.01111581 -217.01113807 0.0 Ion Ion PS_Energy Pseudo Species Species Stress Stress Stress benchmark 1.0 2.0 -102.9121 Si Si Si 15.6291 4e-06 2e-06 test 1.0 2.0 -102.9121 Si Si Si 15.6291 3e-06 -1.6e-05 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 Stress Stress Stress Stress Stress Stress Stress benchmark -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 test -0.685524 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 test 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 test 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 3e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 test -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 Stress Stress Stress Stress Stress Stress Stress benchmark -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 test -0.685524 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 test 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 test 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 3e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 test -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 Stress Stress Stress Stress Stress Stress Stress benchmark -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 test -0.685524 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 test 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 test 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 3e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 test -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 Stress Stress Stress Stress Stress Stress Stress benchmark -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 test -0.685524 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 test 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 test 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 3e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 test -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 Stress Stress Stress Stress Stress Stress Stress benchmark -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 test -0.685524 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 test 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark 4e-06 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 test 3e-06 -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 3e-06 Stress Stress Stress Stress Stress Stress Stress benchmark 2e-06 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 test -1.6e-05 15.6291 -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 test 15.6291 -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 Stress Stress Stress Stress Stress Stress Stress benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 test -7e-06 -0.685524 15.6291 3e-06 -1.6e-05 15.6291 -7e-06 Stress Total Total d d dEtot/dlogE f f p p s s benchmark -0.685521 4.0 4.0 0.0 0.0 -0.749585 0.0 0.0 2.63 2.63 1.37 1.37 test -0.685524 4.0 4.0 0.0 0.0 -0.749585 0.0 0.0 2.63 2.63 1.37 1.37 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-Constr.param .param) 2> test.err.141216.inp=Si8-Constr.param >&2 && mv $(basename Si8-Constr.param .param).castep test.out.141216.inp=Si8-Constr.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-Constr.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-Constr.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -864.55639676 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -864.55639677 Force Force Force Force Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 -0.0 -0.0 Force Force Force Force Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 -0.0 -0.0 0.0 0.0 Force Force FreeEnergy Identity_Diff Ion Ion Ion Ion Ion Ion Ion benchmark -0.0 0.0 -864.55639676 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 test 0.0 0.0 -864.55639677 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 Ion PS_Energy Pseudo Species Species Species Species Species Species benchmark 8.0 -102.1518 Si Si Si Si Si Si Si test 8.0 -102.1518 Si Si Si Si Si Si Si Species Species Total Total Total Total Total Total Total Total d benchmark Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 test Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 d d d d d d d f f f f f f f f p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.65 2.65 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.65 2.65 p p p p p p s s s s s s s s benchmark 2.65 2.65 2.65 2.65 2.65 2.65 1.35 1.35 1.35 1.35 1.35 1.35 1.35 1.35 test 2.65 2.65 2.65 2.65 2.65 2.65 1.35 1.35 1.35 1.35 1.35 1.35 1.35 1.35 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-nonlinear.param .param) 2> test.err.141216.inp=Si8-nonlinear.param >&2 && mv $(basename Si8-nonlinear.param .param).castep test.out.141216.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. Passed. Energy Energy Energy Energy Energy benchmark -864.1663104 -864.26229141 -864.45053809 -864.49660395 -864.49852152 test -864.1663104 -864.26229137 -864.45053783 -864.49660351 -864.49852108 Energy Energy Energy Energy Energy benchmark -864.49866473 -864.49862175 -864.49857152 -864.49854273 -864.49847161 test -864.49866444 -864.49862164 -864.49857146 -864.49854267 -864.49847157 Energy Energy Energy Energy Force benchmark -864.49836102 -864.49830192 -864.49828194 -864.49827298 0.72523 test -864.498361 -864.49830191 -864.49828194 -864.49827298 0.72529 Force Force Force Force Force Force Force benchmark 0.63869 0.67594 0.00819 0.26937 0.30027 0.62408 -0.41489 test 0.63867 0.67603 0.00819 0.26933 0.30029 0.62407 -0.41483 Force Force Force Force Force Force Force benchmark 0.58813 0.49332 0.42586 -0.22275 0.17087 -0.23248 0.14254 test 0.58809 0.49329 0.42587 -0.22285 0.17082 -0.23241 0.14248 Force Force Force Force Force Force Force benchmark -1.88522 -0.92171 -1.36132 -0.30696 0.11736 0.14166 0.17049 test -1.88525 -0.92176 -1.36128 -0.30695 0.11728 0.14172 0.17054 Force Force Force Force Force Force Force benchmark 0.1178 -0.26448 0.70229 0.63821 0.66562 0.00815 0.21408 test 0.11785 -0.26448 0.70228 0.63821 0.66561 0.00815 0.21409 Force Force Force Force Force Force Force benchmark 0.23795 0.48454 -0.30351 0.45874 0.38468 0.33874 -0.16339 test 0.23795 0.48454 -0.30352 0.45875 0.38469 0.33873 -0.16338 Force Force Force Force Force Force Force benchmark 0.11285 -0.17474 0.08558 -1.58022 -0.86536 -1.18076 -0.22324 test 0.11285 -0.17475 0.08559 -1.58021 -0.86535 -1.18077 -0.22324 Force Force Force Force Force Force Force benchmark 0.07651 0.08955 0.11095 0.07606 -0.19329 0.5236 0.52248 test 0.07652 0.08955 0.11095 0.07606 -0.19329 0.52359 0.52248 Force Force Force Force Force Force Force benchmark 0.52349 -0.01025 0.05693 0.05223 0.10868 -0.07538 0.10991 test 0.52349 -0.01025 0.05693 0.05222 0.10868 -0.07538 0.10991 Force Force Force Force Force Force Force benchmark 0.07364 0.10678 -0.03511 -0.03424 -0.00711 -0.04979 -0.63531 test 0.07365 0.10677 -0.0351 -0.03424 -0.00711 -0.04979 -0.63531 Force Force Force Force Force Force Force benchmark -0.55501 -0.58118 0.02299 -0.02432 -0.03467 -0.0491 -0.02438 test -0.55501 -0.58118 0.02299 -0.02431 -0.03467 -0.0491 -0.02438 Force Force Force Force Force Force Force benchmark 0.01511 0.28857 0.3067 0.29957 -0.02676 -0.03782 -0.05679 test 0.01511 0.28856 0.3067 0.29956 -0.02676 -0.03782 -0.05679 Force Force Force Force Force Force Force benchmark -0.09211 0.00864 -0.08155 -0.10241 -0.02405 0.01767 -0.08198 test -0.09211 0.00863 -0.08154 -0.10241 -0.02405 0.01767 -0.08198 Force Force Force Force Force Force Force benchmark 0.09731 -0.1053 -0.05907 -0.21418 -0.13976 0.18212 -0.06818 test 0.09731 -0.1053 -0.05907 -0.21417 -0.13976 0.18211 -0.06817 Force Force Force Force Force Force Force benchmark -0.08282 -0.10834 -0.06842 0.14898 0.18354 0.20138 0.19402 test -0.08282 -0.10835 -0.06842 0.14898 0.18353 0.20138 0.19401 Force Force Force Force Force Force Force benchmark -0.03395 -0.04763 -0.06488 -0.11278 0.01546 -0.10308 -0.11805 test -0.03395 -0.04762 -0.06488 -0.11277 0.01546 -0.10307 -0.11804 Force Force Force Force Force Force Force benchmark -0.04177 0.01844 -0.07105 0.10117 -0.0966 0.06816 -0.10244 test -0.04177 0.01844 -0.07105 0.10116 -0.09659 0.06816 -0.10243 Force Force Force Force Force Force Force benchmark -0.02388 0.18143 -0.06299 -0.07441 -0.0973 -0.06319 0.15038 test -0.02388 0.18142 -0.06299 -0.07441 -0.0973 -0.06319 0.15037 Force Force Force Force Force Force Force benchmark 0.06762 0.08102 0.07474 -0.03886 -0.03604 -0.04531 -0.08908 test 0.06761 0.08102 0.07473 -0.03886 -0.03604 -0.04531 -0.08908 Force Force Force Force Force Force Force benchmark 0.00882 -0.08337 -0.09063 -0.03528 0.00677 -0.03707 0.07402 test 0.00881 -0.08337 -0.09063 -0.03529 0.00677 -0.03706 0.07402 Force Force Force Force Force Force Force benchmark -0.06226 0.12186 -0.01333 0.04705 0.1242 -0.03964 -0.04413 test -0.06226 0.12186 -0.01333 0.04705 0.1242 -0.03963 -0.04413 Force Force Force Force Force Force Force benchmark -0.05804 -0.03956 0.10651 -0.00744 -0.00083 -0.00514 -0.0362 test -0.05804 -0.03956 0.10651 -0.00744 -0.00083 -0.00515 -0.0362 Force Force Force Force Force Force Force benchmark -0.00935 -0.00804 -0.0308 -0.00757 -0.03053 -0.03203 -0.00849 test -0.00935 -0.00804 -0.0308 -0.00757 -0.03052 -0.03203 -0.00849 Force Force Force Force Force Force Force benchmark -0.01078 0.00417 0.02789 -0.0171 0.07494 0.01547 0.04107 test -0.01077 0.00417 0.02788 -0.0171 0.07494 0.01547 0.04107 Force Force Force Force Force Force Force benchmark 0.0354 -0.0087 -0.00572 -0.00803 -0.00841 0.03623 -0.0064 test 0.0354 -0.00869 -0.00572 -0.00803 -0.00842 0.03623 -0.0064 Force Force Force Force Force Force Force benchmark -0.00325 -0.0062 -0.02906 0.00293 0.00763 -0.00165 -0.01471 test -0.00324 -0.0062 -0.02906 0.00294 0.00763 -0.00165 -0.01472 Force Force Force Force Force Force Force benchmark -0.00315 -0.00412 0.00581 -0.01605 0.01549 0.00721 -0.00125 test -0.00315 -0.00412 0.00581 -0.01605 0.01549 0.0072 -0.00125 Force Force Force Force Force Force Force benchmark 0.01839 -0.00221 0.00604 -0.00045 0.00199 0.00654 0.00779 test 0.01839 -0.00221 0.00603 -0.00044 0.00199 0.00654 0.00779 Force Force Force Force Force Force Force benchmark 0.00223 0.00645 0.00017 0.00214 -0.00012 -0.02319 0.00407 test 0.00223 0.00645 0.00017 0.00214 -0.00012 -0.02318 0.00407 Force Force Force Force Force Force Force benchmark 0.00858 0.00299 -0.01364 0.0015 0.00041 0.00725 -0.01415 test 0.00858 0.00299 -0.01364 0.0015 0.00041 0.00725 -0.01414 Force Force Force Force Force Force Force benchmark 0.0138 0.00325 0.00031 0.00329 -0.00872 -0.00419 -0.0052 test 0.0138 0.00325 0.00032 0.00329 -0.00871 -0.00419 -0.00519 Force Force Force Force Force Force Force benchmark 0.00272 0.00665 0.00773 0.00293 0.00142 0.00641 0.00694 test 0.00272 0.00665 0.00772 0.00292 0.00142 0.00641 0.00694 Force Force Force Force Force Force Force benchmark 0.00574 -0.0133 0.00334 0.00669 0.00536 -0.00986 0.00431 test 0.00574 -0.0133 0.00334 0.00669 0.00536 -0.00986 0.00431 Force Force Force Force Force Force Force benchmark 0.0031 0.0063 -0.00949 0.00853 -0.00015 0.0008 -0.00782 test 0.0031 0.00629 -0.00949 0.00853 -0.00015 0.0008 -0.00782 Force Force Force Force Force Force Force benchmark -0.01127 -0.01039 -0.00728 0.00229 0.00473 0.005 0.00242 test -0.01127 -0.01039 -0.00727 0.00229 0.00473 0.005 0.00242 Force Force Force Force Force Force Force benchmark -0.0024 0.00874 0.00765 0.00784 0.00022 0.001 0.00229 test -0.00239 0.00874 0.00765 0.00784 0.00022 0.001 0.00229 Force Force Force Force Force Force Force benchmark 0.00555 -0.00341 0.0053 0.0042 0.00298 -0.00228 0.00057 test 0.00555 -0.00341 0.0053 0.0042 0.00298 -0.00228 0.00057 Force Force Force Force Force Force Force benchmark -0.00343 0.00092 -0.01218 -0.00712 -0.0098 -0.00766 0.00115 test -0.00343 0.00092 -0.01218 -0.00712 -0.00979 -0.00766 0.00115 Force Force Force Force Force Force Force benchmark 0.0014 0.00055 0.00116 -0.00568 0.0055 0.00411 0.00498 test 0.0014 0.00055 0.00116 -0.00567 0.0055 0.00411 0.00498 Force Force Force Force Force Force Force benchmark 0.00759 -0.00101 -0.00142 0.00366 0.00091 0.00422 0.00318 test 0.00759 -0.00101 -0.00142 0.00366 0.00091 0.00422 0.00318 Force Force Force Force Force Force Force benchmark -4e-05 0.0021 -0.00422 -0.00458 0.00079 -0.00739 0.00026 test -4e-05 0.00209 -0.00422 -0.00458 0.00079 -0.00739 0.00026 Force Force Force Force Force Force Force benchmark -0.00335 -0.00624 0.0002 -0.00097 -0.00209 0.00014 -0.00634 test -0.00335 -0.00624 0.0002 -0.00097 -0.00209 0.00015 -0.00634 Force Force Force Force Force Force Force benchmark 0.0021 0.0011 0.00201 0.00859 -0.00159 -0.00265 0.00212 test 0.0021 0.0011 0.00201 0.00859 -0.00159 -0.00265 0.00212 Force Force Force Force Force Force Force benchmark 0.00222 0.00299 0.00205 -0.00116 0.00312 -0.00502 -0.00435 test 0.00222 0.00299 0.00205 -0.00116 0.00312 -0.00502 -0.00435 Force Force Force Force Force Force Force benchmark 0.00067 -0.00255 0.00415 0.00111 -0.00483 -0.00016 -0.00165 test 0.00067 -0.00255 0.00415 0.00111 -0.00483 -0.00016 -0.00165 Force Force Force Force Force Force Force benchmark -0.00246 -0.00022 -0.00559 -5e-05 -0.00055 0.00019 0.0073 test -0.00246 -0.00022 -0.00559 -5e-05 -0.00055 0.00019 0.0073 Force Force Force Force Force Force Force benchmark -0.00148 -0.00275 0.00094 0.00238 0.00183 0.0011 -0.00141 test -0.00148 -0.00275 0.00094 0.00238 0.00183 0.0011 -0.00141 Force Force Force Force Force Force Force benchmark 0.00295 -0.00443 -0.00341 0.00045 0.00038 0.00519 0.00313 test 0.00295 -0.00443 -0.00341 0.00045 0.00038 0.00519 0.00313 Force Force Force Force Force Force Force benchmark -0.00311 -0.00033 -0.00172 -0.00213 -0.00038 -0.00408 -5e-05 test -0.00311 -0.00034 -0.00172 -0.00213 -0.00038 -0.00408 -5e-05 Force Force Force Force Force Force Force benchmark -0.00055 0.00019 0.0073 -0.00148 -0.00275 0.00094 0.00238 test -0.00055 0.00019 0.0073 -0.00148 -0.00275 0.00094 0.00238 Force Force Force Force Force Force Force benchmark 0.00183 0.0011 -0.00141 0.00295 -0.00443 -0.00341 0.00045 test 0.00183 0.0011 -0.00141 0.00295 -0.00443 -0.00341 0.00045 Force Force Force Force Force Force Force benchmark 0.00038 0.00519 0.00313 -0.00311 -0.00033 -0.00172 -0.00213 test 0.00038 0.00519 0.00313 -0.00311 -0.00034 -0.00172 -0.00213 Force Force FreeEnergy FreeEnergy FreeEnergy benchmark -0.00038 -0.00408 -864.1663104 -864.26229141 -864.45053809 test -0.00038 -0.00408 -864.1663104 -864.26229137 -864.45053783 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -864.49660395 -864.49852152 -864.49866473 -864.49862175 -864.49857152 test -864.49660351 -864.49852108 -864.49866444 -864.49862164 -864.49857146 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -864.49854273 -864.49847161 -864.49836102 -864.49830192 -864.49828194 test -864.49854267 -864.49847157 -864.498361 -864.49830191 -864.49828194 FreeEnergy Identity_Diff PS_Energy Pseudo benchmark -864.49827298 0.0 -102.1518 Si test -864.49827298 0.0 -102.1518 Si Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename polyacetylene-constr.param .param) 2> test.err.141216.inp=polyacetylene-constr.param >&2 && mv $(basename polyacetylene-constr.param .param).castep test.out.141216.inp=polyacetylene-constr.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=polyacetylene-constr.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=polyacetylene-constr.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. Passed. Charge Charge Charge Charge Energy Energy Energy benchmark 0.28 0.28 -0.28 -0.28 -341.43021158 -341.50118159 -341.55308283 test 0.28 0.28 -0.28 -0.28 -341.43021159 -341.50118159 -341.55308283 Energy Energy Energy Energy Energy benchmark -341.5613881 -341.56697397 -341.57078715 -341.57250971 -341.5741242 test -341.5613881 -341.56697397 -341.57078715 -341.57250969 -341.57412424 Energy Energy Energy Energy Energy benchmark -341.57510142 -341.57319869 -341.57177251 -341.57242073 -341.57294015 test -341.57510145 -341.57319871 -341.57177253 -341.57242075 -341.57294014 Energy Energy Energy Energy Energy benchmark -341.5733538 -341.57368649 -341.57395355 -341.57416849 -341.5743422 test -341.57335379 -341.57368648 -341.57395354 -341.57416848 -341.5743422 Energy Energy Force Force Force Force benchmark -341.57448274 -341.57459662 0.0 -0.53991 0.0 0.0 test -341.57448274 -341.57459662 0.0 -0.53991 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.53991 0.0 0.0 1.12901 -0.0 0.0 -1.12901 test 0.53991 -0.0 0.0 1.12901 0.0 0.0 -1.12901 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.1346 0.0 0.0 -0.1346 -0.0 test -0.0 0.0 0.1346 0.0 0.0 -0.1346 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.76721 0.0 0.0 0.76721 0.0 0.0 test 0.0 -0.76721 0.0 0.0 0.76721 -0.0 -0.0 Force Force Force Force Force Force Force benchmark -0.20039 -0.0 -0.0 0.20039 -0.0 0.0 0.3686 test -0.20039 0.0 0.0 0.20039 -0.0 0.0 0.3686 Force Force Force Force Force Force Force benchmark -0.0 0.0 -0.3686 -0.0 0.0 0.02601 0.0 test 0.0 0.0 -0.3686 -0.0 0.0 0.02601 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.02601 0.0 0.0 -0.26675 0.0 -0.0 test -0.0 -0.02601 -0.0 -0.0 -0.26676 -0.0 0.0 Force Force Force Force Force Force Force benchmark 0.26675 -0.0 0.0 -0.08193 0.0 0.0 0.08193 test 0.26676 0.0 0.0 -0.08193 -0.0 0.0 0.08193 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.11409 -0.0 -0.0 -0.11409 0.0 test 0.0 0.0 0.11409 -0.0 0.0 -0.11409 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00366 0.0 0.0 0.00366 -0.0 0.0 test 0.0 -0.00365 0.0 0.0 0.00365 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.09599 -0.0 0.0 0.09599 0.0 0.0 -0.03611 test -0.096 0.0 0.0 0.096 0.0 0.0 -0.03611 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.03611 0.0 0.0 0.02717 -0.0 test 0.0 0.0 0.03611 0.0 0.0 0.02718 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.02717 -0.0 0.0 -0.01117 -0.0 -0.0 test 0.0 -0.02718 -0.0 0.0 -0.01117 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.01117 0.0 0.0 -0.03335 -0.0 -0.0 0.03335 test 0.01117 -0.0 0.0 -0.03335 -0.0 0.0 0.03335 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.01754 0.0 0.0 0.01754 0.0 test 0.0 -0.0 -0.01754 0.0 0.0 0.01754 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00682 -0.0 0.0 0.00682 0.0 0.0 test 0.0 -0.00682 0.0 0.0 0.00682 -0.0 0.0 Force Force Force Force Force Force Force benchmark -0.01295 0.0 -0.0 0.01295 0.0 -0.0 -0.00846 test -0.01295 0.0 0.0 0.01295 0.0 0.0 -0.00846 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.00846 0.0 0.0 -0.01001 0.0 test -0.0 0.0 0.00846 0.0 -0.0 -0.01001 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.01001 0.0 0.0 -0.00834 0.0 0.0 test 0.0 0.01001 0.0 0.0 -0.00834 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00834 0.0 0.0 -0.00841 0.0 0.0 0.00841 test 0.00834 -0.0 -0.0 -0.00842 0.0 0.0 0.00842 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.00567 0.0 0.0 0.00567 0.0 test 0.0 0.0 -0.00567 0.0 0.0 0.00567 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00669 0.0 0.0 0.00669 0.0 -0.0 test -0.0 -0.00669 0.0 0.0 0.00669 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.00479 -0.0 0.0 0.00479 -0.0 0.0 -0.00536 test -0.00479 0.0 -0.0 0.00479 -0.0 -0.0 -0.00536 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.00536 0.0 0.0 -0.00408 0.0 test -0.0 0.0 0.00536 0.0 0.0 -0.00408 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.00408 0.0 0.0 -0.0044 -0.0 0.0 test -0.0 0.00408 -0.0 0.0 -0.0044 -0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0044 0.0 0.0 -0.00323 0.0 0.0 0.00323 test 0.0044 0.0 -0.0 -0.00323 0.0 0.0 0.00323 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.00357 0.0 0.0 0.00357 0.0 test 0.0 0.0 -0.00357 -0.0 0.0 0.00357 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00266 0.0 0.0 0.00266 0.0 0.0 test 0.0 -0.00266 -0.0 0.0 0.00266 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.00291 0.0 0.0 0.00291 -0.0 0.0 -0.00217 test -0.00291 0.0 0.0 0.00291 0.0 -0.0 -0.00217 Force Force Force Force Force Force Force benchmark -0.0 -0.0 0.00217 0.0 0.0 -0.00237 0.0 test -0.0 0.0 0.00217 0.0 0.0 -0.00237 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.00237 0.0 0.0 -0.00177 0.0 -0.0 test 0.0 0.00237 0.0 -0.0 -0.00177 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00177 0.0 0.0 -0.00237 0.0 0.0 0.00237 test 0.00177 0.0 0.0 -0.00237 0.0 0.0 0.00237 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.00177 0.0 -0.0 0.00177 0.0 test 0.0 -0.0 -0.00177 0.0 0.0 0.00177 0.0 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -341.45842106 -341.52939107 -341.58129231 -341.58959758 -341.59518345 test -341.45842107 -341.52939107 -341.58129231 -341.58959758 -341.59518345 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -341.59899663 -341.60071919 -341.60233368 -341.6033109 -341.60140817 test -341.59899663 -341.60071917 -341.60233372 -341.60331093 -341.60140819 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -341.59998199 -341.60063021 -341.60114963 -341.60156328 -341.60189597 test -341.59998201 -341.60063023 -341.60114962 -341.60156327 -341.60189596 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -341.60216303 -341.60237797 -341.60255168 -341.60269222 -341.6028061 test -341.60216302 -341.60237796 -341.60255168 -341.60269222 -341.6028061 Identity_Diff Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 0.0 1.0 2.0 1.0 2.0 -145.3489 -12.0991 C test 0.0 0.0 1.0 2.0 1.0 2.0 -145.3489 -12.0991 C Pseudo Species Species Species Species Stress Stress Stress benchmark H H H C C 2.89374 0.0 0.0 test H H H C C 2.89375 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 test -1.75255 0.0 -1.06644 2.89375 0.0 0.0 -1.75255 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 test 0.0 -1.06644 2.89375 0.0 0.0 -1.75255 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 test -1.06644 2.89375 0.0 0.0 -1.75255 0.0 -1.06644 Stress Stress Stress Stress Stress Stress Stress benchmark 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 test 2.89375 0.0 0.0 -1.75255 0.0 -1.06644 2.89375 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 test 0.0 0.0 -1.75255 0.0 -1.06644 2.89375 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 test 0.0 -1.75255 0.0 -1.06644 2.89375 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 test -1.75255 0.0 -1.06644 2.89375 0.0 0.0 -1.75255 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 test 0.0 -1.06644 2.89375 0.0 0.0 -1.75255 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 test -1.06644 2.89375 0.0 0.0 -1.75255 0.0 -1.06644 Stress Stress Stress Stress Stress Stress Stress benchmark 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 test 2.89375 0.0 0.0 -1.75255 0.0 -1.06644 2.89375 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 test 0.0 0.0 -1.75255 0.0 -1.06644 2.89375 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 test 0.0 -1.75255 0.0 -1.06644 2.89375 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 test -1.75255 0.0 -1.06644 2.89375 0.0 0.0 -1.75255 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 test 0.0 -1.06644 2.89375 0.0 0.0 -1.75255 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 test -1.06644 2.89375 0.0 0.0 -1.75255 0.0 -1.06644 Stress Stress Stress Stress Stress Stress Stress benchmark 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 test 2.89375 0.0 0.0 -1.75255 0.0 -1.06644 2.89375 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 test 0.0 0.0 -1.75255 0.0 -1.06644 2.89375 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 test 0.0 -1.75255 0.0 -1.06644 2.89375 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 test -1.75255 0.0 -1.06644 2.89375 0.0 0.0 -1.75255 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 test 0.0 -1.06644 2.89375 0.0 0.0 -1.75255 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 test -1.06644 2.89375 0.0 0.0 -1.75255 0.0 -1.06644 Stress Stress Stress Stress Stress Stress Stress benchmark 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 test 2.89375 0.0 0.0 -1.75255 0.0 -1.06644 2.89375 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 test 0.0 0.0 -1.75255 0.0 -1.06644 2.89375 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 test 0.0 -1.75255 0.0 -1.06644 2.89375 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.75255 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 test -1.75255 0.0 -1.06644 2.89375 0.0 0.0 -1.75255 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.06644 2.89374 0.0 0.0 -1.75255 0.0 test 0.0 -1.06644 2.89375 0.0 0.0 -1.75255 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -1.06644 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 test -1.06644 2.89375 0.0 0.0 -1.75255 0.0 -1.06644 Stress Stress Stress Stress Stress Stress Stress benchmark 2.89374 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 test 2.89375 0.0 0.0 -1.75255 0.0 -1.06644 2.89375 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 test 0.0 0.0 -1.75255 0.0 -1.06644 2.89375 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -1.75255 0.0 -1.06644 2.89374 0.0 0.0 test 0.0 -1.75255 0.0 -1.06644 2.89375 0.0 0.0 Stress Stress Stress Total Total Total Total d d d d benchmark -1.75255 0.0 -1.06644 0.72 0.72 4.28 4.28 0.0 0.0 0.0 0.0 test -1.75255 0.0 -1.06644 0.72 0.72 4.28 4.28 0.0 0.0 0.0 0.0 dEtot/dlogE f f f f p p p p s s s s benchmark -2.34522 0.0 0.0 0.0 0.0 0.0 0.0 3.11 3.11 0.72 0.72 1.17 1.17 test -2.34522 0.0 0.0 0.0 0.0 0.0 0.0 3.11 3.11 0.72 0.72 1.17 1.17 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-cellopt-fix_vol.param .param) 2> test.err.141216.inp=Si2-cellopt-fix_vol.param >&2 && mv $(basename Si2-cellopt-fix_vol.param .param).castep test.out.141216.inp=Si2-cellopt-fix_vol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-cellopt-fix_vol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-cellopt-fix_vol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 0.0 -216.41912422 -216.44582837 -216.46770772 -216.53806777 test 0.0 0.0 -216.41912423 -216.44582837 -216.46770772 -216.53806777 Energy Energy Energy Energy Energy benchmark -216.58085739 -216.60505206 -216.62115033 -216.63218737 -216.63974086 test -216.58085739 -216.60505206 -216.62115033 -216.63218737 -216.63974086 Energy Energy Energy Energy Energy benchmark -216.64451689 -216.64634066 -216.64724951 -216.64907628 -216.65040111 test -216.64451689 -216.64634066 -216.64724951 -216.64907628 -216.65040111 Energy Energy Energy Energy Energy benchmark -216.65047899 -216.65245178 -216.65310024 -216.6532568 -216.65456815 test -216.65047899 -216.65245178 -216.65310024 -216.6532568 -216.65456815 Energy Energy Energy Energy Energy benchmark -216.65475924 -216.65490019 -216.65522335 -216.65530885 -216.65537539 test -216.65475924 -216.65490019 -216.65522335 -216.65530885 -216.65537539 Energy Energy Energy Energy Energy benchmark -216.65542772 -216.65546917 -216.65550227 -216.65657751 -216.6572599 test -216.65542772 -216.65546917 -216.65550227 -216.65657751 -216.6572599 Energy Energy Energy Energy Force benchmark -216.65830592 -216.65832408 -216.65833899 -216.65835136 -0.0 test -216.65830592 -216.65832408 -216.65833899 -216.65835136 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -1.08523 0.0 0.0 1.08523 0.0 0.0 test 0.0 -1.08523 0.0 0.0 1.08523 -0.0 -0.0 Force Force Force Force Force Force Force benchmark -0.74708 -0.0 0.0 0.74708 -0.0 0.0 -0.53266 test -0.74708 0.0 0.0 0.74708 -0.0 0.0 -0.53266 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.53266 0.0 0.0 -0.38409 -0.0 test 0.0 0.0 0.53266 0.0 0.0 -0.38409 -0.0 Force Force Force Force Force Force Force benchmark -0.0 0.38409 0.0 0.0 -0.27454 -0.0 0.0 test 0.0 0.38409 0.0 0.0 -0.27454 -0.0 0.0 Force Force Force Force Force Force Force benchmark 0.27454 -0.0 0.0 -0.19851 0.0 0.0 0.19851 test 0.27454 0.0 0.0 -0.19851 -0.0 0.0 0.19851 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.1369 -0.0 0.0 0.1369 0.0 test 0.0 -0.0 -0.1369 -0.0 0.0 0.1369 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.09425 -0.0 0.0 0.09425 0.0 -0.0 test 0.0 -0.09425 0.0 0.0 0.09425 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.06014 0.0 0.0 0.06014 -0.0 -0.0 -0.03555 test -0.06014 -0.0 0.0 0.06014 0.0 0.0 -0.03555 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.03555 -0.0 -0.0 -0.01596 0.0 test -0.0 0.0 0.03555 -0.0 0.0 -0.01596 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.01596 -0.0 0.0 -0.00112 0.0 -0.0 test 0.0 0.01596 -0.0 0.0 -0.00112 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00112 -0.0 0.0 0.01093 0.0 -0.0 -0.01093 test 0.00112 0.0 0.0 0.01093 -0.0 0.0 -0.01093 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.01881 0.0 0.0 -0.01881 0.0 test 0.0 0.0 0.01881 -0.0 0.0 -0.01881 -0.0 Force Force Force Force Force Force Force benchmark -0.0 0.02543 -0.0 0.0 -0.02543 0.0 0.0 test 0.0 0.02543 0.0 0.0 -0.02543 -0.0 0.0 Force Force Force Force Force Force Force benchmark 0.03009 -0.0 -0.0 -0.03009 0.0 -0.0 0.03574 test 0.03009 0.0 0.0 -0.03009 -0.0 0.0 0.03574 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.03574 0.0 0.0 0.03931 -0.0 test 0.0 0.0 -0.03574 -0.0 0.0 0.03931 0.0 Force Force Force Force Force Force Force benchmark -0.0 -0.03931 -0.0 -0.0 0.03885 0.0 0.0 test 0.0 -0.03931 -0.0 0.0 0.03885 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.03885 -0.0 0.0 0.03909 0.0 0.0 -0.03909 test -0.03885 -0.0 0.0 0.03909 0.0 -0.0 -0.03909 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.03817 0.0 0.0 -0.03817 -0.0 test 0.0 0.0 0.03817 -0.0 0.0 -0.03817 -0.0 Force Force Force Force Force Force Force benchmark -0.0 0.03684 0.0 0.0 -0.03684 0.0 -0.0 test 0.0 0.03684 0.0 0.0 -0.03684 -0.0 0.0 Force Force Force Force Force Force Force benchmark 0.03531 0.0 0.0 -0.03531 0.0 0.0 0.03366 test 0.03531 0.0 -0.0 -0.03531 -0.0 0.0 0.03366 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.03366 0.0 -0.0 0.03201 -0.0 test 0.0 -0.0 -0.03366 -0.0 -0.0 0.03201 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.03201 0.0 0.0 0.03099 0.0 -0.0 test 0.0 -0.03201 0.0 0.0 0.03099 -0.0 -0.0 Force Force Force Force Force Force Force benchmark -0.03099 0.0 -0.0 0.03005 -0.0 0.0 -0.03005 test -0.03099 0.0 0.0 0.03005 -0.0 -0.0 -0.03005 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.03002 -0.0 -0.0 -0.03002 -0.0 test 0.0 0.0 0.03002 -0.0 0.0 -0.03002 0.0 Force Force Force Force Force Force Force benchmark -0.0 0.02841 0.0 0.0 -0.02841 -0.0 0.0 test 0.0 0.02841 -0.0 0.0 -0.02841 -0.0 0.0 Force Force Force Force Force Force Force benchmark 0.02676 0.0 0.0 -0.02676 -0.0 -0.0 0.02516 test 0.02676 0.0 -0.0 -0.02676 -0.0 0.0 0.02516 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.02516 -0.0 -0.0 0.02516 0.0 test 0.0 0.0 -0.02516 -0.0 0.0 0.02516 0.0 Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.0 -0.02516 -216.42016623 -216.44693449 -216.46881617 test 0.0 -0.02516 -216.42016623 -216.44693449 -216.46881617 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.53858153 -216.58112407 -216.60519222 -216.62122829 -216.63223561 test -216.53858153 -216.58112407 -216.60519222 -216.62122829 -216.63223561 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.63977149 -216.64453745 -216.64635509 -216.6472605 -216.64908461 test -216.63977149 -216.64453745 -216.64635509 -216.6472605 -216.64908461 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.65040773 -216.65048443 -216.65245637 -216.6531042 -216.65326029 test -216.65040773 -216.65048443 -216.65245637 -216.6531042 -216.65326029 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.65457127 -216.65476207 -216.6549028 -216.65522578 -216.65531114 test -216.65457127 -216.65476207 -216.6549028 -216.65522578 -216.65531114 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.65537756 -216.65542979 -216.65547116 -216.65550419 -216.65657937 test -216.65537756 -216.65542979 -216.65547116 -216.65550419 -216.65657937 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.65726172 -216.65830769 -216.65832581 -216.65834069 -216.65835302 test -216.65726172 -216.65830769 -216.65832581 -216.65834069 -216.65835302 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Stress benchmark 0.0 1.0 2.0 -102.9121 Si Si Si 15.6296 test 0.0 1.0 2.0 -102.9121 Si Si Si 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 test 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 test -0.0 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 test 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 test 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.749585 0.0 0.0 2.54 2.54 1.46 1.46 test 4.0 4.0 0.0 0.0 -0.749585 0.0 0.0 2.54 2.54 1.46 1.46 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H2_Geom.param .param) 2> test.err.141216.inp=H2_Geom.param >&2 && mv $(basename H2_Geom.param .param).castep test.out.141216.inp=H2_Geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/H2-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H2_Geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/H2-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H2_Geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/H2-geom. Passed. Charge Charge Energy Energy Energy Energy benchmark -0.0 0.0 -30.17529816 -27.50676944 -30.36109425 -28.46608381 test -0.0 0.0 -30.17548905 -27.5068893 -30.3613073 -28.46630626 Energy Energy Energy Energy Energy benchmark -30.51502606 -30.3991055 -30.6678457 -30.68941607 -30.70141055 test -30.51525515 -30.39937657 -30.66807742 -30.68964531 -30.7016338 Energy Energy Force Force Force Force Force benchmark -30.7017345 -30.70174713 -0.0 -0.0 3.59983 0.0 0.0 test -30.70195746 -30.70197006 0.0 0.0 3.60007 -0.0 -0.0 Force Force Force Force Force Force Force benchmark -3.59983 -1e-05 -1e-05 -31.4199 1e-05 1e-05 31.4199 test -3.60007 0.0 5e-05 -31.4201 -0.0 -5e-05 31.4201 Force Force Force Force Force Force Force benchmark 0.0 0.0 3.20355 -0.0 -0.0 -3.20355 0.0001 test -0.0 -0.0 3.20375 0.0 0.0 -3.20375 -1e-05 Force Force Force Force Force Force Force benchmark 4e-05 -23.6762 -0.0001 -4e-05 23.6762 -0.0 -0.0 test -0.00034 -23.6758 1e-05 0.00034 23.6758 0.0 0.0 Force Force Force Force Force Force Force benchmark 2.63382 0.0 0.0 -2.63382 1e-05 0.0 -5.87107 test 2.63392 -0.0 -0.0 -2.63392 -0.0 -2e-05 -5.87055 Force Force Force Force Force Force Force benchmark -1e-05 -0.0 5.87107 -0.0 -0.0 1.32043 0.0 test 0.0 2e-05 5.87055 0.0 0.0 1.32033 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -1.32043 0.0 0.0 -0.94845 -0.0 -0.0 test -0.0 -1.32033 -0.0 -1e-05 -0.94822 0.0 1e-05 Force Force Force Force Force Force Force benchmark 0.94845 0.0 0.0 0.14815 -0.0 -0.0 -0.14815 test 0.94822 -0.0 -0.0 0.14809 0.0 0.0 -0.14809 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.02707 -0.0 -0.0 0.02707 0.0 test -0.0 -0.0 -0.02705 0.0 0.0 0.02705 -0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00025 -0.0 -0.0 0.00025 0.0 0.0 test -0.0 -0.00025 0.0 0.0 0.00025 -0.0 -0.0 Force Force Force Force FreeEnergy FreeEnergy benchmark -0.00025 -0.0 -0.0 0.00025 -30.17529816 -27.50676944 test -0.00025 0.0 0.0 0.00025 -30.17548905 -27.5068893 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.36109425 -28.46608381 -30.51502606 -30.3991055 -30.6678457 test -30.3613073 -28.46630626 -30.51525515 -30.39937657 -30.66807742 FreeEnergy FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion benchmark -30.68941607 -30.70141055 -30.7017345 -30.70174713 0.0 1.0 test -30.68964531 -30.7016338 -30.70195746 -30.70197006 0.0 1.0 Ion PS_Energy Pseudo Species Species Total Total d d f f p benchmark 2.0 -12.0487 H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 test 2.0 -12.0488 H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 p s s benchmark 0.0 1.0 1.0 test 0.0 1.0 1.0 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename HeNe_G06_PBE-geom.param .param) 2> test.err.141216.inp=HeNe_G06_PBE-geom.param >&2 && mv $(basename HeNe_G06_PBE-geom.param .param).castep test.out.141216.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/HeNe_SEDC Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/HeNe_SEDC. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/HeNe_SEDC. Passed. Charge Charge Energy Energy Energy benchmark -0.0 -0.0 -1034.28977342 -1034.29156503 -1034.28611238 test 0.0 0.0 -1034.28977342 -1034.29156503 -1034.28611238 Energy Energy Energy Force Force benchmark -1034.29141409 -1034.29207275 -1034.29187795 0.0 0.0 test -1034.29141409 -1034.29207275 -1034.29187795 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.01712 0.0 0.0 -0.01712 0.0 0.0 0.05409 test 0.01712 0.0 0.0 -0.01712 -0.0 0.0 0.05409 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.05409 0.0 0.0 -0.03335 0.0 test 0.0 0.0 -0.05409 0.0 -0.0 -0.03335 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.03335 0.0 0.0 -0.00702 0.0 0.0 test -0.0 0.03335 0.0 0.0 -0.00702 0.0 -0.0 Force Force Force Force Force Force Force benchmark 0.00702 0.0 0.0 0.00391 0.0 0.0 -0.00391 test 0.00702 -0.0 -0.0 0.00391 0.0 0.0 -0.00391 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.00461 0.0 0.0 -0.00461 0.0 test -0.0 0.0 0.00461 0.0 0.0 -0.00461 -0.0 Force Force Force Force Force FreeEnergy benchmark 0.0 0.00461 0.0 0.0 -0.00461 -1034.28977342 test 0.0 0.00461 0.0 0.0 -0.00461 -1034.28977342 FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -1034.29156503 -1034.28611238 -1034.29141409 -1034.29207275 test -1034.29156503 -1034.28611238 -1034.29141409 -1034.29207275 FreeEnergy Hirshfeld Hirshfeld Identity_Diff Identity_Diff Ion Ion benchmark -1034.29187795 -0.0 0.0 0.0 0.0 1.0 1.0 test -1034.29187795 -0.0 0.0 0.0 0.0 1.0 1.0 Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species Species Species benchmark 1.0 1.0 -77.1162 -956.8168 He Ne He Ne He test 1.0 1.0 -77.1162 -956.8168 He Ne He Ne He Species Total Total d d f f p p s s benchmark Ne 2.0 8.0 0.0 0.0 0.0 0.0 0.0 6.0 2.0 2.0 test Ne 2.0 8.0 0.0 0.0 0.0 0.0 0.0 6.0 2.0 2.0 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename MgCl2-geom.param .param) 2> test.err.141216.inp=MgCl2-geom.param >&2 && mv $(basename MgCl2-geom.param .param).castep test.out.141216.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MgCl2-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MgCl2-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MgCl2-geom. Passed. Charge Charge Charge Energy Energy Energy benchmark 1.02 -0.51 -0.51 -976.17901249 -976.21083725 -976.25156418 test 1.02 -0.51 -0.51 -976.17901249 -976.21083725 -976.25156418 Energy Energy Energy Energy Energy benchmark -976.25237268 -976.32531135 -976.35165954 -976.32833999 -976.32908338 test -976.25237268 -976.32531135 -976.35165954 -976.32833999 -976.32908338 Energy Energy Energy Force Force Force benchmark -976.32930722 -976.32978167 -976.32944533 0.0 0.0 -0.0 test -976.32930722 -976.32978167 -976.32944533 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.75571 -0.0 -0.0 0.75571 0.0 test 0.0 0.0 -0.75571 0.0 -0.0 0.75571 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.0 0.0 0.0 0.83004 0.0 0.0 test 0.0 0.0 0.0 0.0 0.83004 0.0 -0.0 Force Force Force Force Force Force Force benchmark -0.83004 0.0 0.0 -0.0 0.0 0.0 -0.15417 test -0.83004 0.0 0.0 0.0 0.0 0.0 -0.15417 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.15417 0.0 0.0 0.0 0.0 test 0.0 0.0 0.15417 0.0 0.0 0.0 -0.0 Force Force Force Force Force Force Force benchmark 0.0 0.04238 0.0 -0.0 -0.04238 0.0 0.0 test 0.0 0.04238 0.0 0.0 -0.04238 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.03013 0.0 0.0 -0.03013 test 0.0 0.0 0.0 0.03013 0.0 0.0 -0.03013 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.01812 -0.0 test 0.0 0.0 0.0 0.0 -0.0 0.01812 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.01812 0.0 0.0 0.0 -0.0 0.0 test 0.0 -0.01812 0.0 0.0 0.0 -0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00655 -0.0 0.0 -0.00655 0.0 0.0 -0.0 test 0.00655 -0.0 0.0 -0.00655 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.00041 0.0 0.0 -0.00041 0.0 test 0.0 -0.0 0.00041 -0.0 0.0 -0.00041 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 -0.00097 -0.0 0.0 test 0.0 0.0 -0.0 -0.0 -0.00097 -0.0 -0.0 Force Force Force Force Force Force Force benchmark 0.00097 0.0 0.0 0.0 0.0 0.0 -0.00097 test 0.00097 0.0 0.0 0.0 -0.0 -0.0 -0.00097 Force Force Force Identity_Diff Identity_Diff Ion Ion Ion benchmark -0.0 0.0 0.00097 0.0 0.0 1.0 1.0 2.0 test -0.0 -0.0 0.00097 0.0 0.0 1.0 1.0 2.0 PS_Energy PS_Energy Pseudo Pseudo Species Species Species Stress benchmark -423.5624 -118.3393 Cl Mg Mg Cl Cl 0.274762 test -423.5624 -118.3393 Cl Mg Mg Cl Cl 0.274762 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 0.0 test 0.0 0.0 0.274762 0.0 2.49578 0.274762 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 test 0.0 0.274762 0.0 2.49578 0.274762 0.0 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 0.274762 test 0.274762 0.0 2.49578 0.274762 0.0 0.0 0.274762 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 2.49578 0.274762 0.0 -0.0 0.274762 -0.0 test 0.0 2.49578 0.274762 0.0 0.0 0.274762 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 2.49578 0.274762 0.0 -0.0 0.274762 -0.0 2.49578 test 2.49578 0.274762 0.0 0.0 0.274762 0.0 2.49578 Stress Stress Stress Stress Stress Stress Stress benchmark 0.274762 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 test 0.274762 0.0 0.0 0.274762 0.0 2.49578 0.274762 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 0.0 test 0.0 0.0 0.274762 0.0 2.49578 0.274762 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 test 0.0 0.274762 0.0 2.49578 0.274762 0.0 0.0 Stress Stress Stress Total Total Total d d d dEtot/dlogE benchmark 0.274762 -0.0 2.49578 0.98 7.51 7.51 0.0 0.0 0.0 -1.413933 test 0.274762 0.0 2.49578 0.98 7.51 7.51 0.0 0.0 0.0 -1.413933 f f f p p p s s s benchmark 0.0 0.0 0.0 0.55 5.56 5.56 0.43 1.95 1.95 test 0.0 0.0 0.0 0.55 5.56 5.56 0.43 1.95 1.95 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename MoS2_mono_1x1-small.param .param) 2> test.err.141216.inp=MoS2_mono_1x1-small.param >&2 && mv $(basename MoS2_mono_1x1-small.param .param).castep test.out.141216.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MoS2 Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MoS2. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MoS2. Passed. Charge Charge Charge Energy Energy Energy benchmark -0.0 -0.0 0.0 -2495.02697934 -2495.02779986 -2494.93445592 test -0.0 -0.0 0.0 -2495.02697934 -2495.02779986 -2494.93444931 Energy Energy Force Force Force Force benchmark -2494.8481384 -2494.88699845 0.0 -0.0 0.29446 0.0 test -2494.84813583 -2494.88699827 0.0 -0.0 0.29446 0.0 Force Force Force Force Force Force Force benchmark -0.0 -0.52493 0.0 0.0 0.23047 0.0 -0.0 test -0.0 -0.52493 0.0 0.0 0.23047 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.29259 0.0 0.0 -0.52268 -0.0 -0.0 0.23009 test 0.29259 0.0 0.0 -0.52268 0.0 -0.0 0.23009 Force Force Force Force Force Force Force benchmark -0.0 0.0 -0.16773 0.0 0.0 0.03913 -0.0 test 0.0 0.0 -0.16768 0.0 -0.0 0.03907 -0.0 Force Force Force Force Force Force Force benchmark 0.0 0.1286 -0.0 0.0 -0.34336 -0.0 0.0 test 0.0 0.12861 0.0 0.0 -0.34343 -0.0 -0.0 Force Force Force Force Force Force Force benchmark 0.32701 0.0 0.0 0.01635 0.0 0.0 -0.18464 test 0.32708 0.0 0.0 0.01634 0.0 -0.0 -0.18462 Force Force Force Force Force Force Force benchmark 0.0 -0.0 0.18215 -0.0 0.0 0.00249 0.0 test 0.0 0.0 0.18213 -0.0 -0.0 0.00249 0.0 Force Force Force Force Force Force Force benchmark -0.0 -0.18464 -0.0 0.0 0.18215 -0.0 0.0 test 0.0 -0.18462 -0.0 -0.0 0.18213 -0.0 -0.0 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark 0.00249 -2495.02697934 -2495.02779986 -2494.93445592 -2494.8481384 test 0.00249 -2495.02697934 -2495.02779986 -2494.93444931 -2494.84813583 FreeEnergy Hirshfeld Hirshfeld Hirshfeld Identity_Diff benchmark -2494.88699845 -0.1 -0.1 0.2 0.0 test -2494.88699827 -0.1 -0.1 0.2 0.0 Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 1.0 2.0 1.0 1.0 2.0 1.0 -1925.0517 -273.8401 Mo test 0.0 1.0 2.0 1.0 1.0 2.0 1.0 -1925.0517 -273.8401 Mo Pseudo Species Species Species Species Species Species Stress Stress benchmark S S S Mo S S Mo 5.31009 -0.0 test S S S Mo S S Mo 5.31009 -0.0 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 test 0.0 5.31009 -0.0 7.45271 5.31009 -0.0 0.0 5.31009 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 test -0.0 7.45271 5.31009 -0.0 0.0 5.31009 -0.0 7.45271 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 5.31009 -0.0 0.0 5.31009 0.0 7.4527 5.31009 -0.0 test 5.31009 -0.0 0.0 5.31009 -0.0 7.45271 5.31009 -0.0 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 test 0.0 5.31009 -0.0 7.45271 5.31009 -0.0 0.0 5.31009 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 test -0.0 7.45271 5.31009 -0.0 0.0 5.31009 -0.0 7.45271 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 5.31009 -0.0 0.0 5.31009 0.0 7.4527 5.31009 -0.0 test 5.31009 -0.0 0.0 5.31009 -0.0 7.45271 5.31009 -0.0 Stress Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 test 0.0 5.31009 -0.0 7.45271 5.31009 -0.0 0.0 5.31009 Stress Stress Stress Stress Stress Stress Stress Stress Total benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 6.0 test -0.0 7.45271 5.31009 -0.0 0.0 5.31009 -0.0 7.45271 6.0 Total Total d d d f f f p p p s s s benchmark 6.0 14.0 0.0 0.0 5.09 0.0 0.0 0.0 4.15 4.15 6.44 1.85 1.85 2.46 test 6.0 14.0 0.0 0.0 5.09 0.0 0.0 0.0 4.15 4.15 6.44 1.85 1.85 2.47 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-cellopt-aniso.param .param) 2> test.err.141216.inp=Si2-cellopt-aniso.param >&2 && mv $(basename Si2-cellopt-aniso.param .param).castep test.out.141216.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 0.0 -216.41912423 -216.44582837 -216.46770772 -216.67056726 test 0.0 0.0 -216.41912423 -216.44582837 -216.46770772 -216.67056717 Energy Energy Energy Energy Energy benchmark -216.98100104 -216.99642207 -217.00127133 -217.00395097 -217.0048827 test -216.98100106 -216.99642207 -217.00127134 -217.00395097 -217.0048827 Energy Energy Energy Force Force Force benchmark -217.00542443 -217.00532385 -217.00531702 -0.0 -0.0 -1.08523 test -217.00542443 -217.00532385 -217.00531702 -0.0 0.0 -1.08523 Force Force Force Force Force Force Force benchmark 0.0 0.0 1.08523 0.0 0.0 -0.95086 -0.0 test 0.0 0.0 1.08523 -0.0 0.0 -0.95086 0.0 Force Force Force Force Force Force Force benchmark -0.0 0.95086 -0.0 0.0 -0.09048 0.0 -0.0 test -0.0 0.95086 -0.0 0.0 -0.09048 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.09048 -0.0 0.0 -0.24103 0.0 -0.0 0.24103 test 0.09048 0.0 0.0 -0.24103 -0.0 0.0 0.24103 Force Force Force Force Force Force Force benchmark 0.0 -0.0 -0.13533 -0.0 0.0 0.13533 0.0 test 0.0 0.0 -0.13533 -0.0 0.0 0.13533 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.0624 0.0 -0.0 0.0624 -0.0 0.0 test 0.0 -0.0624 -0.0 0.0 0.0624 -0.0 0.0 Force Force Force Force Force Force Force benchmark -0.02033 0.0 -0.0 0.02033 0.0 -0.0 -0.01224 test -0.02033 0.0 0.0 0.02033 -0.0 0.0 -0.01224 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.01224 -0.0 0.0 -0.00858 0.0 test 0.0 0.0 0.01224 0.0 0.0 -0.00858 -0.0 Force Force Force Force Force Force Force benchmark -0.0 0.00858 0.0 0.0 -0.00854 -0.0 0.0 test 0.0 0.00858 -0.0 0.0 -0.00854 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00854 0.0 0.0 -0.00854 -0.0 0.0 0.00854 test 0.00854 -0.0 0.0 -0.00854 0.0 0.0 0.00854 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.42016623 -216.44693449 -216.46881617 -216.67071815 -216.98100373 test -216.42016623 -216.44693449 -216.46881617 -216.67071806 -216.98100375 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.99642362 -217.00127295 -217.00395246 -217.00488411 -217.00542576 test -216.99642362 -217.00127296 -217.00395246 -217.00488411 -217.00542576 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -217.00532514 -217.00531832 0.0 1.0 2.0 -102.9121 Si test -217.00532514 -217.00531832 0.0 1.0 2.0 -102.9121 Si Species Species Stress Stress Stress Stress Stress benchmark Si Si 15.6297 0.0 0.0 15.6297 -0.0 test Si Si 15.6297 0.0 -0.0 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684347 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 0.0 test 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 15.6297 -0.0 -0.684347 15.6297 0.0 0.0 test -0.0 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6297 -0.0 -0.684347 15.6297 0.0 0.0 15.6297 test 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 Stress Stress Stress Stress Stress Stress Stress benchmark -0.0 -0.684347 15.6297 0.0 0.0 15.6297 -0.0 test 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -0.684347 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 Stress Stress Stress Stress Stress Stress Stress benchmark 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 Stress Stress Stress Stress Stress Total Total d d benchmark 0.0 0.0 15.6297 -0.0 -0.684347 4.0 4.0 0.0 0.0 test 0.0 -0.0 15.6297 0.0 -0.684352 4.0 4.0 0.0 0.0 dEtot/dlogE f f p p s s benchmark -0.749585 0.0 0.0 2.64 2.64 1.36 1.36 test -0.749585 0.0 0.0 2.64 2.64 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-deloc.param .param) 2> test.err.141216.inp=si2-deloc.param >&2 && mv $(basename si2-deloc.param .param).castep test.out.141216.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.99172724 -217.00331244 -217.00429068 test 0.0 -0.0 -216.98562183 -216.99172724 -217.00331244 -217.00429068 Energy Energy Force Force Force Force benchmark -217.00432995 -217.00433177 -0.08392 -0.46106 -0.46106 0.08392 test -217.00432995 -217.00433177 -0.08392 -0.46106 -0.46106 0.08392 Force Force Force Force Force Force Force benchmark 0.46106 0.46106 -0.06266 -0.38833 -0.38833 0.06266 0.38833 test 0.46106 0.46106 -0.06266 -0.38833 -0.38833 0.06266 0.38833 Force Force Force Force Force Force Force benchmark 0.38833 -0.01378 0.13111 0.13111 0.01378 -0.13111 -0.13111 test 0.38833 -0.01378 0.13111 0.13111 0.01378 -0.13111 -0.13111 Force Force Force Force Force Force Force benchmark -0.01445 -0.02301 -0.02301 0.01445 0.02301 0.02301 -0.01093 test -0.01445 -0.02301 -0.02301 0.01445 0.02301 0.02301 -0.01093 Force Force Force Force Force Force Force benchmark -0.00033 -0.00033 0.01093 0.00033 0.00033 -0.00808 0.0012 test -0.00033 -0.00033 0.01093 0.00033 0.00033 -0.00808 0.0012 Force Force Force Force Force Force Force benchmark 0.0012 0.00808 -0.0012 -0.0012 -0.00808 0.0012 0.0012 test 0.0012 0.00808 -0.0012 -0.0012 -0.00808 0.0012 0.0012 Force Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.00808 -0.0012 -0.0012 -216.98562467 -216.99172911 -217.00331316 test 0.00808 -0.0012 -0.0012 -216.98562467 -216.99172911 -217.00331316 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -217.0042913 -217.00433058 -217.0043324 0.0 1.0 2.0 test -217.0042913 -217.00433058 -217.0043324 0.0 1.0 2.0 PS_Energy Pseudo Species Species Total Total d d f f p p benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 s s benchmark 1.36 1.36 test 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-tpsd.param .param) 2> test.err.141216.inp=si2-tpsd.param >&2 && mv $(basename si2-tpsd.param .param).castep test.out.141216.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.98617226 -217.00311832 -217.00426795 test 0.0 -0.0 -216.98562183 -216.98617226 -217.00311832 -217.00426795 Energy Energy Force Force Force Force benchmark -217.00433376 -217.00433402 -0.08392 -0.46106 -0.46106 0.08392 test -217.00433376 -217.00433402 -0.08392 -0.46106 -0.46106 0.08392 Force Force Force Force Force Force Force benchmark 0.46106 0.46106 -0.08162 -0.4547 -0.4547 0.08162 0.4547 test 0.46106 0.46106 -0.08162 -0.4547 -0.4547 0.08162 0.4547 Force Force Force Force Force Force Force benchmark 0.4547 0.00565 0.14209 0.14209 -0.00565 -0.14209 -0.14209 test 0.4547 0.00565 0.14209 0.14209 -0.00565 -0.14209 -0.14209 Force Force Force Force Force Force Force benchmark 0.01587 -0.03057 -0.03057 -0.01587 0.03057 0.03057 8e-05 test 0.01587 -0.03057 -0.03057 -0.01587 0.03057 0.03057 8e-05 Force Force Force Force Force Force Force benchmark -0.00214 -0.00214 -8e-05 0.00214 0.00214 -0.00018 4e-05 test -0.00214 -0.00214 -8e-05 0.00214 0.00214 -0.00018 4e-05 Force Force Force Force Force Force Force benchmark 4e-05 0.00018 -4e-05 -4e-05 -0.00018 4e-05 4e-05 test 4e-05 0.00018 -4e-05 -4e-05 -0.00018 4e-05 4e-05 Force Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.00018 -4e-05 -4e-05 -216.98562467 -216.98617501 -217.00311902 test 0.00018 -4e-05 -4e-05 -216.98562467 -216.98617501 -217.00311902 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -217.00426856 -217.00433437 -217.00433464 0.0 1.0 2.0 test -217.00426856 -217.00433437 -217.00433464 0.0 1.0 2.0 PS_Energy Pseudo Species Species Total Total d d f f p p benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 s s benchmark 1.36 1.36 test 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-bfgs.param .param) 2> test.err.141216.inp=si2-bfgs.param >&2 && mv $(basename si2-bfgs.param .param).castep test.out.141216.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 test 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 Energy Energy Force Force Force Force benchmark -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 test -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 Force Force Force Force Force Force Force benchmark 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 test 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 Force Force Force Force Force Force Force benchmark 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 test 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 Force Force Force Force Force Force Force benchmark -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 test -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 Force Force Force Force Force Force Force benchmark -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 test -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 Force Force Force Force Force Force Force benchmark 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 test 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 Force Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 test 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 test -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 PS_Energy Pseudo Species Species Total Total d d f f p p benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 s s benchmark 1.36 1.36 test 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-dmd.param .param) 2> test.err.141216.inp=si2-dmd.param >&2 && mv $(basename si2-dmd.param .param).castep test.out.141216.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.98577007 -216.98591719 -216.98632045 test 0.0 -0.0 -216.98562183 -216.98577007 -216.98591719 -216.98632041 Energy Energy Energy Energy Energy benchmark -216.9869399 -216.98773589 -216.98867043 -216.98970829 -216.99081747 test -216.98693977 -216.98773559 -216.9886699 -216.98970745 -216.99081625 Energy Energy Energy Energy Energy benchmark -216.99196937 -216.99313868 -216.99430314 -216.99544337 -216.99654267 test -216.99196773 -216.99313658 -216.99430056 -216.99544031 -216.99653917 Energy Energy Energy Energy Energy benchmark -216.99758696 -216.99856477 -216.9994672 -217.00028796 -217.00102328 test -216.99758306 -216.99856053 -216.99946271 -217.0002833 -217.00101855 Energy Energy Energy Energy Energy benchmark -217.00167179 -217.00223435 -217.00271377 -217.00311453 -217.00344243 test -217.0016671 -217.00222979 -217.00270944 -217.00311051 -217.00343879 Energy Energy Energy Energy Energy benchmark -217.00370421 -217.00390727 -217.00405929 -217.00416796 -217.00424074 test -217.003701 -217.00390453 -217.00405705 -217.00416622 -217.00423948 Energy Energy Force Force Force Force benchmark -217.00428463 -217.00430605 -0.08392 -0.46106 -0.46106 0.08392 test -217.00428384 -217.00430569 -0.08392 -0.46106 -0.46106 0.08392 Force Force Force Force Force Force Force benchmark 0.46106 0.46106 -0.08329 -0.45936 -0.45936 0.08329 0.45936 test 0.46106 0.46106 -0.08329 -0.45936 -0.45936 0.08329 0.45936 Force Force Force Force Force Force Force benchmark 0.45936 -0.08267 -0.45764 -0.45764 0.08267 0.45764 0.45764 test 0.45936 -0.08267 -0.45763 -0.45763 0.08267 0.45763 0.45763 Force Force Force Force Force Force Force benchmark -0.08103 -0.45294 -0.45294 0.08103 0.45294 0.45294 -0.07862 test -0.08103 -0.45294 -0.45294 0.08103 0.45294 0.45294 -0.07862 Force Force Force Force Force Force Force benchmark -0.44584 -0.44584 0.07862 0.44584 0.44584 -0.07562 -0.43656 test -0.44584 -0.44584 0.07862 0.44584 0.44584 -0.07562 -0.43657 Force Force Force Force Force Force Force benchmark -0.43656 0.07562 0.43656 0.43656 -0.07226 -0.42558 -0.42558 test -0.43657 0.07562 0.43657 0.43657 -0.07226 -0.42559 -0.42559 Force Force Force Force Force Force Force benchmark 0.07226 0.42558 0.42558 -0.06873 -0.41317 -0.41317 0.06873 test 0.07226 0.42559 0.42559 -0.06873 -0.41318 -0.41318 0.06873 Force Force Force Force Force Force Force benchmark 0.41317 0.41317 -0.06517 -0.39958 -0.39958 0.06517 0.39958 test 0.41318 0.41318 -0.06517 -0.3996 -0.3996 0.06517 0.3996 Force Force Force Force Force Force Force benchmark 0.39958 -0.06169 -0.38494 -0.38493 0.06169 0.38494 0.38493 test 0.3996 -0.06169 -0.38495 -0.38495 0.06169 0.38495 0.38495 Force Force Force Force Force Force Force benchmark -0.05836 -0.36934 -0.36934 0.05836 0.36934 0.36934 -0.05523 test -0.05837 -0.36936 -0.36936 0.05837 0.36936 0.36936 -0.05524 Force Force Force Force Force Force Force benchmark -0.35282 -0.35281 0.05523 0.35282 0.35281 -0.0523 -0.33541 test -0.35285 -0.35285 0.05524 0.35285 0.35285 -0.05232 -0.33545 Force Force Force Force Force Force Force benchmark -0.3354 0.0523 0.33541 0.3354 -0.04958 -0.31715 -0.31714 test -0.33546 0.05232 0.33545 0.33546 -0.0496 -0.3172 -0.31721 Force Force Force Force Force Force Force benchmark 0.04958 0.31715 0.31714 -0.04706 -0.29809 -0.29808 0.04706 test 0.0496 0.3172 0.31721 -0.04708 -0.29816 -0.29816 0.04708 Force Force Force Force Force Force Force benchmark 0.29809 0.29808 -0.04474 -0.27833 -0.27831 0.04474 0.27833 test 0.29816 0.29816 -0.04476 -0.2784 -0.27841 0.04476 0.2784 Force Force Force Force Force Force Force benchmark 0.27831 -0.04261 -0.25798 -0.25796 0.04261 0.25798 0.25796 test 0.27841 -0.04264 -0.25806 -0.25807 0.04264 0.25806 0.25807 Force Force Force Force Force Force Force benchmark -0.04067 -0.2372 -0.23718 0.04067 0.2372 0.23718 -0.0389 test -0.04069 -0.2373 -0.23732 0.04069 0.2373 0.23732 -0.03893 Force Force Force Force Force Force Force benchmark -0.21615 -0.21613 0.0389 0.21615 0.21613 -0.03732 -0.19505 test -0.21627 -0.21629 0.03893 0.21627 0.21629 -0.03736 -0.1952 Force Force Force Force Force Force Force benchmark -0.19502 0.03732 0.19505 0.19502 -0.03591 -0.17409 -0.17406 test -0.19522 0.03736 0.1952 0.19522 -0.03594 -0.17425 -0.17426 Force Force Force Force Force Force Force benchmark 0.03591 0.17409 0.17406 -0.03465 -0.15345 -0.15342 0.03465 test 0.03594 0.17425 0.17426 -0.03468 -0.15362 -0.15364 0.03468 Force Force Force Force Force Force Force benchmark 0.15345 0.15342 -0.03353 -0.13332 -0.13329 0.03353 0.13332 test 0.15362 0.15364 -0.03356 -0.1335 -0.13352 0.03356 0.1335 Force Force Force Force Force Force Force benchmark 0.13329 -0.03252 -0.11386 -0.11382 0.03252 0.11386 0.11382 test 0.13352 -0.03256 -0.11406 -0.11408 0.03256 0.11406 0.11408 Force Force Force Force Force Force Force benchmark -0.03162 -0.09522 -0.09518 0.03162 0.09522 0.09518 -0.03078 test -0.03165 -0.09544 -0.09546 0.03165 0.09544 0.09546 -0.03081 Force Force Force Force Force Force Force benchmark -0.07755 -0.07751 0.03078 0.07755 0.07751 -0.02998 -0.06092 test -0.07777 -0.0778 0.03081 0.07777 0.0778 -0.03002 -0.06116 Force Force Force Force Force Force Force benchmark -0.06088 0.02998 0.06092 0.06088 -0.0292 -0.04544 -0.0454 test -0.06118 0.03002 0.06116 0.06118 -0.02924 -0.04569 -0.04571 Force Force Force Force Force Force Force benchmark 0.0292 0.04544 0.0454 -0.02843 -0.03115 -0.03111 0.02843 test 0.02924 0.04569 0.04571 -0.02846 -0.03141 -0.03143 0.02846 Force Force Force Force Force Force Force benchmark 0.03115 0.03111 -0.02763 -0.0181 -0.01806 0.02763 0.0181 test 0.03141 0.03143 -0.02767 -0.01836 -0.01839 0.02767 0.01836 Force Force Force Force Force Force Force benchmark 0.01806 -0.0268 -0.0063 -0.00625 0.0268 0.0063 0.00625 test 0.01839 -0.02684 -0.00656 -0.00658 0.02684 0.00656 0.00658 Force Force Force Force Force Force FreeEnergy benchmark -0.0268 -0.0063 -0.00625 0.0268 0.0063 0.00625 -216.98562467 test -0.02684 -0.00656 -0.00658 0.02684 0.00656 0.00658 -216.98562467 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.98577289 -216.98591998 -216.98632317 -216.98694252 -216.98773837 test -216.98577289 -216.98591998 -216.98632313 -216.98694239 -216.98773808 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.98867276 -216.98971045 -216.99081947 -216.99197121 -216.99314035 test -216.98867223 -216.98970961 -216.99081825 -216.99196957 -216.99313825 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.99430466 -216.99544475 -216.99654393 -216.99758811 -216.99856582 test -216.99430208 -216.9954417 -216.99654043 -216.99758421 -216.99856158 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.99946817 -217.00028886 -217.00102411 -217.00167258 -217.00223509 test -216.99946368 -217.0002842 -217.00101939 -217.00166788 -217.00223054 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00271448 -217.00311522 -217.00344309 -217.00370486 -217.00390792 test -217.00271015 -217.0031112 -217.00343945 -217.00370166 -217.00390518 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00405993 -217.0041686 -217.00424138 -217.00428527 -217.00430669 test -217.00405769 -217.00416686 -217.00424012 -217.00428448 -217.00430633 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d benchmark 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 test 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-fire.param .param) 2> test.err.141216.inp=si2-fire.param >&2 && mv $(basename si2-fire.param .param).castep test.out.141216.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.98577007 -216.98621032 -216.98692951 test 0.0 -0.0 -216.98562183 -216.98577007 -216.98621032 -216.98692951 Energy Energy Energy Energy Energy benchmark -216.9879067 -216.98911406 -216.99051796 -216.99224313 -216.99429114 test -216.9879067 -216.98911407 -216.99051799 -216.99224318 -216.99429122 Energy Energy Energy Energy Energy benchmark -216.99662102 -216.99911551 -217.00153361 -217.0034643 -217.00432539 test -216.99662112 -216.99911563 -217.00153373 -217.00346438 -217.0043254 Energy Energy Energy Energy Energy benchmark -217.00355299 -217.00356319 -217.0035932 -217.00364143 -217.00370534 test -217.00355292 -217.00356312 -217.00359312 -217.00364136 -217.00370528 Energy Energy Energy Energy Energy benchmark -217.00378153 -217.00386597 -217.0039632 -217.00406833 -217.00417257 test -217.00378147 -217.00386593 -217.00396317 -217.00406831 -217.00417255 Energy Energy Energy Force Force Force benchmark -217.00426257 -217.00432074 -217.00432775 -0.08392 -0.46106 -0.46106 test -217.00426256 -217.00432074 -217.00432775 -0.08392 -0.46106 -0.46106 Force Force Force Force Force Force Force benchmark 0.08392 0.46106 0.46106 -0.08329 -0.45936 -0.45936 0.08329 test 0.08392 0.46106 0.46106 -0.08329 -0.45936 -0.45936 0.08329 Force Force Force Force Force Force Force benchmark 0.45936 0.45936 -0.08146 -0.45425 -0.45425 0.08146 0.45425 test 0.45936 0.45936 -0.08146 -0.45424 -0.45425 0.08146 0.45424 Force Force Force Force Force Force Force benchmark 0.45425 -0.07852 -0.4459 -0.4459 0.07852 0.4459 0.4459 test 0.45425 -0.07852 -0.44591 -0.44591 0.07852 0.44591 0.44591 Force Force Force Force Force Force Force benchmark -0.07466 -0.4345 -0.4345 0.07466 0.4345 0.4345 -0.07008 test -0.07466 -0.43451 -0.43451 0.07466 0.43451 0.43451 -0.07009 Force Force Force Force Force Force Force benchmark -0.42026 -0.42026 0.07008 0.42026 0.42026 -0.06501 -0.40326 test -0.42029 -0.42028 0.07009 0.42029 0.42028 -0.065 -0.40326 Force Force Force Force Force Force Force benchmark -0.40326 0.06501 0.40326 0.40326 -0.0591 -0.38133 -0.38133 test -0.40327 0.065 0.40326 0.40327 -0.05909 -0.38134 -0.38134 Force Force Force Force Force Force Force benchmark 0.0591 0.38133 0.38133 -0.05246 -0.35302 -0.35302 0.05246 test 0.05909 0.38134 0.38134 -0.05246 -0.35302 -0.35301 0.05246 Force Force Force Force Force Force Force benchmark 0.35302 0.35302 -0.04517 -0.31595 -0.31595 0.04517 0.31595 test 0.35302 0.35301 -0.04518 -0.31597 -0.31598 0.04518 0.31597 Force Force Force Force Force Force Force benchmark 0.31595 -0.03725 -0.26662 -0.26662 0.03725 0.26662 0.26662 test 0.31598 -0.03725 -0.26661 -0.26661 0.03725 0.26661 0.26661 Force Force Force Force Force Force Force benchmark -0.02878 -0.20063 -0.20062 0.02878 0.20063 0.20062 -0.02042 test -0.02878 -0.2006 -0.20061 0.02878 0.2006 0.20061 -0.02044 Force Force Force Force Force Force Force benchmark -0.11421 -0.11422 0.02042 0.11421 0.11422 -0.01294 -0.0061 test -0.11423 -0.11422 0.02044 0.11423 0.11422 -0.01293 -0.0061 Force Force Force Force Force Force Force benchmark -0.0061 0.01294 0.0061 0.0061 0.00455 0.11384 0.11383 test -0.00609 0.01293 0.0061 0.00609 0.00456 0.11383 0.11382 Force Force Force Force Force Force Force benchmark -0.00455 -0.11384 -0.11383 0.00463 0.11294 0.11293 -0.00463 test -0.00456 -0.11383 -0.11382 0.00464 0.11294 0.11294 -0.00464 Force Force Force Force Force Force Force benchmark -0.11294 -0.11293 0.00479 0.11067 0.11066 -0.00479 -0.11067 test -0.11294 -0.11294 0.0048 0.11067 0.11067 -0.0048 -0.11067 Force Force Force Force Force Force Force benchmark -0.11066 0.00504 0.10685 0.10685 -0.00504 -0.10685 -0.10685 test -0.11067 0.00505 0.10686 0.10686 -0.00505 -0.10686 -0.10686 Force Force Force Force Force Force Force benchmark 0.00538 0.10155 0.10156 -0.00538 -0.10155 -0.10156 0.00579 test 0.00539 0.10158 0.10157 -0.00539 -0.10158 -0.10157 0.00581 Force Force Force Force Force Force Force benchmark 0.09494 0.09495 -0.00579 -0.09494 -0.09495 0.00625 0.08735 test 0.09497 0.09495 -0.00581 -0.09497 -0.09495 0.00626 0.08733 Force Force Force Force Force Force Force benchmark 0.08735 -0.00625 -0.08735 -0.08735 0.00677 0.07774 0.07774 test 0.08733 -0.00626 -0.08733 -0.08733 0.00677 0.07773 0.07773 Force Force Force Force Force Force Force benchmark -0.00677 -0.07774 -0.07774 0.00731 0.06557 0.06557 -0.00731 test -0.00677 -0.07773 -0.07773 0.00732 0.06557 0.06557 -0.00732 Force Force Force Force Force Force Force benchmark -0.06557 -0.06557 0.0078 0.05074 0.05074 -0.0078 -0.05074 test -0.06557 -0.06557 0.0078 0.05074 0.05074 -0.0078 -0.05074 Force Force Force Force Force Force Force benchmark -0.05074 0.00809 0.03319 0.03319 -0.00809 -0.03319 -0.03319 test -0.05074 0.00809 0.0332 0.0332 -0.00809 -0.0332 -0.0332 Force Force Force Force Force Force Force benchmark 0.00792 0.01305 0.01305 -0.00792 -0.01305 -0.01305 0.00651 test 0.00792 0.01304 0.01304 -0.00792 -0.01304 -0.01304 0.00651 Force Force Force Force Force Force Force benchmark -0.00921 -0.00921 -0.00651 0.00921 0.00921 0.00651 -0.00921 test -0.00921 -0.00921 -0.00651 0.00921 0.00921 0.00651 -0.00921 Force Force Force Force FreeEnergy FreeEnergy benchmark -0.00921 -0.00651 0.00921 0.00921 -216.98562467 -216.98577289 test -0.00921 -0.00651 0.00921 0.00921 -216.98562467 -216.98577289 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.98621306 -216.98693213 -216.98790915 -216.98911633 -216.99052001 test -216.98621306 -216.98693213 -216.98790916 -216.98911634 -216.99052004 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -216.99224494 -216.99429269 -216.9966223 -216.99911654 -217.00153442 test -216.99224499 -216.99429276 -216.99662239 -216.99911666 -217.00153454 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00346497 -217.00432602 -217.00355366 -217.00356386 -217.00359386 test -217.00346505 -217.00432603 -217.00355358 -217.00356378 -217.00359379 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00364209 -217.003706 -217.00378218 -217.00386662 -217.00396384 test -217.00364202 -217.00370593 -217.00378212 -217.00386658 -217.0039638 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -217.00406896 -217.00417319 -217.00426318 -217.00432135 -217.00432837 test -217.00406893 -217.00417317 -217.00426318 -217.00432135 -217.00432837 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d benchmark 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 test 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.64 2.64 1.36 1.36 test 0.0 0.0 0.0 2.64 2.64 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-lbfgs.param .param) 2> test.err.141216.inp=si2-lbfgs.param >&2 && mv $(basename si2-lbfgs.param .param).castep test.out.141216.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 test 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 Energy Energy Force Force Force Force benchmark -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 test -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 Force Force Force Force Force Force Force benchmark 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 test 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 Force Force Force Force Force Force Force benchmark 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 test 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 Force Force Force Force Force Force Force benchmark -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 test -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 Force Force Force Force Force Force Force benchmark -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 test -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 Force Force Force Force Force Force Force benchmark 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 test 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 Force Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 test 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 test -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 PS_Energy Pseudo Species Species Total Total d d f f p p benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 s s benchmark 1.36 1.36 test 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h2-qst.param .param) 2> test.err.141216.inp=h2-qst.param >&2 && mv $(basename h2-qst.param .param).castep test.out.141216.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -32.02906017 -32.02906018 -32.02905872 -29.52328595 test 0.0 -0.0 -32.02906018 -32.02906018 -32.02905872 -29.52328595 Energy Energy Energy Energy Energy benchmark -29.54714909 -29.50183282 -30.01659016 -29.50186684 -29.50183217 test -29.54714909 -29.50183282 -30.01659016 -29.50186684 -29.50183217 Energy Energy Energy Energy Energy benchmark -29.50183884 -29.50183345 -29.50298701 -29.50314996 -29.50242326 test -29.50183884 -29.50183345 -29.50298701 -29.50314996 -29.50242326 Energy Energy Energy Energy Energy benchmark -29.5045834 -29.51001096 -29.50986113 -29.51065671 -29.51065689 test -29.5045834 -29.51001096 -29.50986113 -29.51065671 -29.51065689 Force Force Force Force Force Force FreeEnergy benchmark 0.0 -1e-05 0.00353 -0.0 1e-05 -0.00353 -32.02906017 test 0.0 -1e-05 0.00353 -0.0 1e-05 -0.00353 -32.02906018 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.02906018 -32.02905872 -29.52328595 -29.54714909 -29.50183282 test -32.02906018 -32.02905872 -29.52328595 -29.54714909 -29.50183282 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.01659016 -29.50186684 -29.50183217 -29.50183884 -29.50183345 test -30.01659016 -29.50186684 -29.50183217 -29.50183884 -29.50183345 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -29.50298701 -29.50314996 -29.50242326 -29.5045834 -29.51001096 test -29.50298701 -29.50314996 -29.50242326 -29.5045834 -29.51001096 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy benchmark -29.50986113 -29.51065671 -29.51065689 0.0 1.0 2.0 -12.4146 test -29.50986113 -29.51065671 -29.51065689 0.0 1.0 2.0 -12.4146 Pseudo Species Species Total Total d d f f p p s s benchmark H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 test H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h2-lst.param .param) 2> test.err.141216.inp=h2-lst.param >&2 && mv $(basename h2-lst.param .param).castep test.out.141216.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. Passed. Charge Charge Energy Energy Energy Energy benchmark -0.0 0.0 -32.02904358 -32.02904359 -32.02904344 -30.75856653 test -0.0 0.0 -32.02904359 -32.02904359 -32.02904344 -30.75856653 Energy Energy Energy Energy Energy benchmark -29.64543803 -29.64543792 -30.75856647 -32.02904359 -31.54300152 test -29.64543803 -29.64543792 -30.75856647 -32.02904359 -31.54300152 Energy Energy Energy Energy Energy benchmark -30.75856646 -30.07456942 -29.64543797 -29.51037763 -29.64543784 test -30.75856646 -30.07456942 -29.64543797 -29.51037763 -29.64543784 Energy Energy Energy Energy Energy benchmark -29.52886868 -29.52887343 -29.51300347 -29.51300292 -29.51075875 test -29.52886868 -29.52887343 -29.51300347 -29.51300292 -29.51075875 Energy Energy Energy Energy Energy benchmark -29.51075851 -29.51043321 -29.5104332 -29.51038586 -29.5103859 test -29.51075851 -29.51043321 -29.5104332 -29.51038586 -29.5103859 Energy Energy Energy Energy Force Force benchmark -29.51037781 -29.51160707 -29.51160709 -29.51037753 -0.0 -0.0 test -29.51037781 -29.51160707 -29.51160709 -29.51037753 -0.0 -0.0 Force Force Force Force FreeEnergy FreeEnergy benchmark -0.00023 0.0 0.0 0.00023 -32.02904358 -32.02904359 test -0.00023 0.0 0.0 0.00023 -32.02904359 -32.02904359 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.02904344 -30.75856653 -29.64543803 -29.64543792 -30.75856647 test -32.02904344 -30.75856653 -29.64543803 -29.64543792 -30.75856647 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.02904359 -31.54300152 -30.75856646 -30.07456942 -29.64543797 test -32.02904359 -31.54300152 -30.75856646 -30.07456942 -29.64543797 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -29.51037763 -29.64543784 -29.52886868 -29.52887343 -29.51300347 test -29.51037763 -29.64543784 -29.52886868 -29.52887343 -29.51300347 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -29.51300292 -29.51075875 -29.51075851 -29.51043321 -29.5104332 test -29.51300292 -29.51075875 -29.51075851 -29.51043321 -29.5104332 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -29.51038586 -29.5103859 -29.51037781 -29.51160707 -29.51160709 test -29.51038586 -29.5103859 -29.51037781 -29.51160707 -29.51160709 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -29.51037753 0.0 1.0 2.0 -12.4146 H H H test -29.51037753 0.0 1.0 2.0 -12.4146 H H H Total Total d d f f p p s s benchmark 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 test 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h2-neb.param .param) 2> test.err.141216.inp=h2-neb.param >&2 && mv $(basename h2-neb.param .param).castep test.out.141216.inp=h2-neb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2-neb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2-neb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. Passed. Charge Charge Energy Energy Energy Energy benchmark 0.0 -0.0 -32.02906017 -32.02906018 -32.02905872 -29.52328595 test 0.0 -0.0 -32.02906018 -32.02906018 -32.02905872 -29.52328595 Energy Energy Energy Energy Energy benchmark -31.4261793 -30.52934847 -29.83849992 -29.62107525 -30.24533119 test -31.4261793 -30.52934847 -29.83849992 -29.62107525 -30.24533119 Energy Energy Energy Energy Energy benchmark -31.26230214 -31.42617923 -31.53352831 -31.5538526 -31.54835727 test -31.26230214 -31.42617923 -31.53352831 -31.5538526 -31.54835727 Energy Energy Energy Energy Energy benchmark -31.54576982 -31.54575772 -30.52934847 -30.7009944 -30.7344502 test -31.54576982 -31.54575772 -30.52934847 -30.7009944 -30.7344502 Energy Energy Energy Energy Energy benchmark -30.74419998 -30.73621065 -30.73540446 -30.73555947 -29.83849983 test -30.74419998 -30.73621065 -30.73540446 -30.73555947 -29.83849983 Energy Energy Energy Energy Energy benchmark -29.99865443 -29.98314515 -30.02644129 -30.10917141 -30.0731093 test -29.99865443 -29.98314515 -30.02644129 -30.10917141 -30.0731093 Energy Energy Energy Energy Energy benchmark -30.0762325 -30.07550278 -30.07415119 -30.07368229 -30.07364752 test -30.0762325 -30.07550278 -30.07415119 -30.07368229 -30.07364752 Energy Energy Energy Energy Energy benchmark -29.62107536 -29.63646818 -29.64273759 -29.64179498 -29.6402227 test -29.62107536 -29.63646818 -29.64273759 -29.64179498 -29.6402227 Energy Energy Energy Energy Energy benchmark -29.64008506 -30.24533119 -30.3314639 -30.37184377 -30.36471379 test -29.64008506 -30.24533119 -30.3314639 -30.37184377 -30.36471379 Energy Energy Energy Energy Energy benchmark -30.35792948 -30.35794041 -31.26230214 -31.42293681 -31.47750571 test -30.35792948 -30.35794041 -31.26230214 -31.42293681 -31.47750571 Energy Energy Energy Energy Energy benchmark -31.46846539 -31.45986917 -31.45994638 -31.54575763 -31.56357415 test -31.46846539 -31.45986917 -31.45994638 -31.54575763 -31.56357415 Energy Energy Energy Energy Energy benchmark -31.69246829 -31.67518287 -31.68057978 -31.68089 -30.73555942 test -31.69246829 -31.67518287 -31.68057978 -31.68089 -30.73555942 Energy Energy Energy Energy Energy benchmark -30.83438748 -31.12911683 -31.39453745 -31.34932049 -31.36631176 test -30.83438748 -31.12911683 -31.39453745 -31.34932049 -31.36631176 Energy Energy Energy Energy Energy benchmark -31.36970824 -31.37585479 -31.37608765 -29.98314501 -30.1916627 test -31.36970824 -31.37585479 -31.37608765 -29.98314501 -30.1916627 Energy Energy Energy Energy Energy benchmark -30.33285366 -30.60048746 -30.87141154 -30.99443979 -30.92565156 test -30.33285366 -30.60048746 -30.87141154 -30.99443979 -30.92565156 Energy Energy Energy Energy Energy benchmark -30.88474241 -30.8627323 -30.86614979 -30.86691847 -30.86698516 test -30.88474241 -30.8627323 -30.86614979 -30.86691847 -30.86698516 Energy Energy Energy Energy Energy benchmark -29.64008506 -29.66384617 -29.67538945 -29.6877544 -29.68343115 test -29.64008506 -29.66384617 -29.67538945 -29.6877544 -29.68343115 Energy Energy Energy Energy Energy benchmark -29.6828865 -29.68285116 -30.35794038 -30.42230502 -30.64824413 test -29.6828865 -29.68285116 -30.35794038 -30.42230502 -30.64824413 Energy Energy Energy Energy Energy benchmark -30.86291449 -30.76352579 -30.78477637 -30.78877027 -30.78799462 test -30.86291449 -30.76352579 -30.78477637 -30.78877027 -30.78799462 Energy Energy Energy Energy Energy benchmark -30.78633607 -30.78645249 -31.45994636 -31.43349432 -31.60779731 test -30.78633607 -30.78645249 -31.45994636 -31.43349432 -31.60779731 Energy Energy Energy Energy Energy benchmark -31.92801762 -32.03883096 -32.02152671 -32.03325643 -32.03840112 test -31.92801762 -32.03883096 -32.0215267 -32.03325642 -32.03840112 Energy Energy Energy Energy Energy benchmark -32.03819652 -31.68089 -31.68674135 -31.82518311 -31.9479582 test -32.03819652 -31.68089 -31.68674135 -31.82518311 -31.9479582 Energy Energy Energy Energy Energy benchmark -31.97750315 -32.03513518 -32.03797888 -32.03813481 -32.03813556 test -31.97750315 -32.03513518 -32.03797888 -32.03813481 -32.03813556 Energy Energy Energy Energy Energy benchmark -31.37608762 -31.38445005 -31.51572432 -31.7221593 -32.0238549 test -31.37608762 -31.38445005 -31.51572432 -31.7221593 -32.0238549 Energy Energy Energy Energy Energy benchmark -32.01891999 -32.02976206 -32.03079978 -32.03086346 -32.03086683 test -32.01891999 -32.02976206 -32.03079978 -32.03086346 -32.03086683 Energy Energy Energy Energy Energy benchmark -30.86698505 -30.67205973 -30.51760583 -30.58499263 -30.79110937 test -30.86698505 -30.67205973 -30.51760583 -30.58499263 -30.79110937 Energy Energy Energy Energy Energy benchmark -30.7383067 -30.72739323 -30.72233117 -30.72211746 -30.72201901 test -30.7383067 -30.72739323 -30.72233117 -30.72211746 -30.72201901 Energy Energy Energy Energy Energy benchmark -29.68285098 -29.76921922 -29.81143605 -29.90411651 -30.10233626 test -29.68285098 -29.76921922 -29.81143605 -29.90411651 -30.10233626 Energy Energy Energy Energy Energy benchmark -30.30260672 -30.27870761 -30.25038437 -30.2370536 -30.23790148 test -30.30260672 -30.27870761 -30.25038437 -30.2370536 -30.23790148 Energy Energy Energy Energy Energy benchmark -30.23768991 -30.23769672 -30.78645244 -30.79007631 -31.00413748 test -30.23768991 -30.23769672 -30.78645244 -30.7900763 -31.00413748 Energy Energy Energy Energy Energy benchmark -31.51461088 -31.92488134 -31.98002938 -32.01944354 -32.02443534 test -31.51461088 -31.92488133 -31.98002938 -32.01944354 -32.02443534 Energy Energy Energy Energy Energy benchmark -32.02906932 -32.02906065 -32.03819657 -32.04610076 -32.01648538 test -32.02906932 -32.02906065 -32.03819657 -32.04610076 -32.01648538 Energy Energy Energy Energy Energy benchmark -31.98540263 -32.0121936 -32.02854981 -32.02846422 -32.02847214 test -31.98540263 -32.0121936 -32.02854981 -32.02846422 -32.02847214 Energy Energy Energy Energy Energy benchmark -32.03813556 -32.02430009 -32.02743875 -32.02789081 -32.02863793 test -32.03813556 -32.02430009 -32.02743875 -32.02789081 -32.02863793 Energy Energy Energy Energy Energy benchmark -32.02886686 -32.02886992 -32.03086663 -32.00454723 -31.9071725 test -32.02886686 -32.02886992 -32.03086663 -32.00454723 -31.9071725 Energy Energy Energy Energy Energy benchmark -31.92998183 -32.0011739 -32.00881448 -32.00358336 -31.99794229 test -31.92998183 -32.0011739 -32.00881448 -32.00358336 -31.99794229 Energy Energy Energy Energy Energy benchmark -31.99804373 -31.998079 -30.72211737 -30.70831766 -30.9321012 test -31.99804373 -31.998079 -30.72211737 -30.70831766 -30.9321012 Energy Energy Energy Energy Energy benchmark -31.29417227 -31.32433707 -31.27471854 -31.27150965 -31.26351871 test -31.29417227 -31.32433707 -31.27471854 -31.27150965 -31.26351871 Energy Energy Energy Energy Energy benchmark -31.26481488 -31.26481798 -30.23769671 -30.12312198 -30.19626518 test -31.26481488 -31.26481798 -30.23769671 -30.12312198 -30.19626518 Energy Energy Energy Energy Energy benchmark -30.37355338 -30.33756984 -30.33200361 -30.31856559 -30.3218528 test -30.37355339 -30.33756986 -30.33200363 -30.3185656 -30.32185282 Energy Energy Energy Energy Energy benchmark -30.32183893 -32.02906066 -31.95672289 -31.57684281 -31.54141892 test -30.32183894 -32.02906066 -31.9567229 -31.57684285 -31.54141895 Energy Energy Energy Energy Energy benchmark -31.58551256 -31.61163533 -31.60014841 -31.59884652 -31.59801672 test -31.5855126 -31.61163538 -31.60014845 -31.59884656 -31.59801676 Energy Energy Energy Energy Energy benchmark -31.59799372 -32.02847213 -32.02801517 -32.03202762 -32.03365144 test -31.59799376 -32.02847213 -32.02801517 -32.03202762 -32.03365144 Energy Energy Energy Energy Energy benchmark -32.03383614 -32.03374784 -32.03371944 -31.998079 -31.99364461 test -32.03383614 -32.03374784 -32.03371944 -31.998079 -31.99364461 Energy Energy Energy Energy Energy benchmark -31.98642345 -31.99320529 -32.02554147 -32.03642965 -32.03414374 test 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-31.27150965 -31.26351871 -31.26481488 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.26481798 -30.23769671 -30.12312198 -30.19626518 -30.37355338 test -31.26481798 -30.23769671 -30.12312198 -30.19626518 -30.37355339 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.33756984 -30.33200361 -30.31856559 -30.3218528 -30.32183893 test -30.33756986 -30.33200363 -30.3185656 -30.32185282 -30.32183894 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.02906066 -31.95672289 -31.57684281 -31.54141892 -31.58551256 test -32.02906066 -31.9567229 -31.57684285 -31.54141895 -31.5855126 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.61163533 -31.60014841 -31.59884652 -31.59801672 -31.59799372 test -31.61163538 -31.60014845 -31.59884656 -31.59801676 -31.59799376 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.02847213 -32.02801517 -32.03202762 -32.03365144 -32.03383614 test -32.02847213 -32.02801517 -32.03202762 -32.03365144 -32.03383614 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.03374784 -32.03371944 -31.998079 -31.99364461 -31.98642345 test -32.03374784 -32.03371944 -31.998079 -31.99364461 -31.98642345 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.99320529 -32.02554147 -32.03642965 -32.03414374 -32.03690609 test -31.99320529 -32.02554147 -32.03642965 -32.03414374 -32.03690609 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.04037519 -32.04004575 -32.03976066 -32.03975349 -31.26481794 test -32.04037519 -32.04004575 -32.03976066 -32.03975349 -31.26481794 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.11146683 -31.19352176 -31.4886825 -31.76068516 -31.5911743 test -31.11146683 -31.19352176 -31.4886825 -31.76068516 -31.5911743 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.61634806 -31.64227662 -31.62306317 -31.60397356 -31.6039548 test -31.61634806 -31.64227662 -31.62306317 -31.60397356 -31.6039548 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.32183892 -30.16512401 -30.22406017 -30.33907005 -30.28358692 test -30.32183894 -30.16512403 -30.22406022 -30.33907013 -30.28358698 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.28095019 -30.27501972 -30.27275319 -30.27258103 -30.27257982 test -30.28095025 -30.27501979 -30.27275325 -30.27258109 -30.27257989 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.59801665 -31.51489014 -31.54152104 -31.71607601 -31.98346893 test -31.5980167 -31.5148902 -31.54152107 -31.71607602 -31.98346895 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.00333377 -31.98962678 -31.9805028 -31.97629715 -31.97714534 test -32.00333382 -31.98962682 -31.98050285 -31.97629718 -31.97714538 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.97747184 -31.97752419 -31.97752362 -32.03371929 -32.01478429 test -31.97747188 -31.97752423 -31.97752366 -32.03371929 -32.01478428 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.01744473 -32.03255416 -32.03517447 -32.03504509 -32.03507903 test -32.01744473 -32.03255416 -32.03517448 -32.03504509 -32.03507903 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.0397535 -32.03548271 -31.99998459 -31.98470198 -32.02945383 test -32.0397535 -32.03548271 -31.99998459 -31.98470198 -32.02945383 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.03108681 -32.03222578 -32.03206562 -32.03206653 -31.60395443 test -32.03108681 -32.03222578 -32.03206562 -32.03206653 -31.60395443 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.33181202 -30.81832611 -30.50309191 -30.53280695 -30.70620836 test -31.33181202 -30.81832611 -30.50309191 -30.53280695 -30.70620836 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.66748071 -30.65827805 -30.65358933 -30.65381452 -30.65381933 test -30.66748071 -30.65827805 -30.65358933 -30.65381452 -30.65381933 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.27258103 -30.30339962 -30.50476187 -30.88135006 -31.19257336 test -30.27258109 -30.30339963 -30.50476186 -30.88135008 -31.19257339 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.00362616 -31.00430623 -31.01911015 -30.99704395 -30.99419775 test -31.00362622 -31.00430627 -31.0191102 -30.99704401 -30.99419781 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.99355657 -30.9936471 -30.99364785 -31.97752357 -31.99571232 test -30.99355663 -30.99364716 -30.99364791 -31.97752361 -31.99571235 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.00960452 -32.03708539 -32.02946337 -32.03138363 -32.03181624 test -32.00960454 -32.0370854 -32.02946337 -32.03138363 -32.03181624 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.03173409 -32.03171338 -32.03507898 -32.02552438 -32.03191679 test -32.03173409 -32.03171338 -32.03507898 -32.02552438 -32.03191679 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.02831026 -32.02871436 -32.02881145 -32.02880635 -32.03206653 test -32.02831026 -32.02871436 -32.02881145 -32.02880635 -32.03206653 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.9284978 -31.51024879 -31.60460656 -31.62195552 -31.61619969 test -31.9284978 -31.51024879 -31.60460656 -31.62195552 -31.61619969 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.60544718 -31.60447209 -31.60450185 -30.65381926 -30.36450857 test -31.60544718 -31.60447209 -31.60450185 -30.65381926 -30.36450857 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.26616973 -30.27386888 -30.28591751 -30.27913229 -30.27917557 test -30.26616973 -30.27386888 -30.28591751 -30.27913229 -30.27917557 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.27915363 -30.99364785 -30.70455494 -30.23020911 -30.21571206 test -30.27915363 -30.99364791 -30.70455498 -30.23020915 -30.21571205 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.29118086 -30.39349163 -30.33728983 -30.33834944 -30.33614283 test -30.2911808 -30.39349162 -30.33728981 -30.33834942 -30.33614282 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.33475527 -30.33461496 -32.02880635 -32.02880427 -31.60450185 test -30.33475525 -30.33461494 -32.02880635 -32.02880427 -31.60450185 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.47286808 -31.55138356 -31.65755976 -31.60465327 -31.60546901 test -31.47286808 -31.55138356 -31.65755976 -31.60465327 -31.60546901 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.60121509 -31.59917915 -31.59882481 -31.59883916 -30.27915348 test -31.60121509 -31.59917915 -31.59882481 -31.59883916 -30.27915348 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.41434187 -30.66933946 -30.86557146 -30.73763333 -30.72252389 test -30.41434187 -30.66933946 -30.86557146 -30.73763333 -30.72252389 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.72152361 -30.71705726 -30.71582538 -30.71583432 -30.29118092 test -30.72152361 -30.71705726 -30.71582538 -30.71583432 -30.29118085 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.29602819 -30.36757771 -30.3322303 -30.33532694 -30.33513134 test -30.29602815 -30.36757775 -30.33223028 -30.33532692 -30.33513133 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.33470867 -30.33461637 -30.3346151 -31.59883916 -31.54154055 test -30.33470866 -30.33461635 -30.33461508 -31.59883916 -31.54154055 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.51585309 -31.62355612 -31.8476029 -31.72810764 -31.76407646 test -31.51585309 -31.62355612 -31.8476029 -31.72810764 -31.76407646 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.79088035 -31.78124986 -31.78122177 -31.78034635 -31.77992993 test -31.79088035 -31.78124986 -31.78122177 -31.78034635 -31.77992993 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.71583425 -30.59009683 -30.70216756 -31.01334374 -31.333041 test -30.71583425 -30.59009683 -30.70216756 -31.01334374 -31.333041 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.25878483 -31.23782755 -31.23152796 -31.22312705 -31.22136819 test -31.25878483 -31.23782755 -31.23152796 -31.22312705 -31.22136819 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.22134685 -30.3346151 -30.33461417 -30.33461506 -31.78034636 test -31.22134685 -30.33461508 -30.33461415 -30.33461504 -31.78034636 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -31.81847342 -31.87295197 -31.97936417 -32.00799642 -32.03362742 test -31.81847342 -31.87295197 -31.97936417 -32.00799642 -32.03362742 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -32.03594873 -32.03596916 -32.03597229 -31.22136814 -30.98894138 test -32.03594873 -32.03596916 -32.03597229 -31.22136814 -30.98894138 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.54556167 -30.58465374 -30.79163475 -30.81205765 -30.75729462 test -30.54556167 -30.58465374 -30.79163475 -30.81205765 -30.75729462 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -30.7648827 -30.7634258 -30.76329381 -30.76329838 -29.52328577 test -30.7648827 -30.7634258 -30.76329381 -30.76329838 -29.52328577 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d benchmark 0.0 1.0 2.0 -12.4146 H H H 1.0 1.0 0.0 test 0.0 1.0 2.0 -12.4146 H H H 1.0 1.0 0.0 d f f p p s s benchmark 0.0 0.0 0.0 0.0 0.0 1.0 1.0 test 0.0 0.0 0.0 0.0 0.0 1.0 1.0 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom.param .param) 2> test.err.141216.inp=TiO2-geom.param >&2 && mv $(basename TiO2-geom.param .param).castep test.out.141216.inp=TiO2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TiO2-geom Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TiO2-geom. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TiO2-geom. Passed. Charge Charge Charge Charge Charge Charge Energy benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 Energy Energy Energy Energy benchmark -2293.30447395 -2293.72447028 -2293.68734001 -2293.6540776 test -2293.30447395 -2293.72447028 -2293.68734001 -2293.6540776 Energy Energy Force Force Force Force benchmark -2293.67344175 -2293.66786478 -0.30169 -0.30169 -0.0 0.30169 test -2293.67344175 -2293.66786478 -0.30169 -0.30169 0.0 0.30169 Force Force Force Force Force Force Force benchmark 0.30169 -0.0 -0.30169 0.30169 0.0 0.30169 -0.30169 test 0.30169 -0.0 -0.30169 0.30169 -0.0 0.30169 -0.30169 Force Force Force Force Force Force Force benchmark 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.29755 0.29755 0.0 -0.29755 -0.29755 -0.0 0.29755 test 0.29755 0.29755 0.0 -0.29755 -0.29755 -0.0 0.29755 Force Force Force Force Force Force Force benchmark -0.29755 0.0 -0.29755 0.29755 0.0 0.0 -0.0 test -0.29755 -0.0 -0.29755 0.29755 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.02023 0.02023 0.0 test 0.0 0.0 0.0 0.0 0.02023 0.02023 -0.0 Force Force Force Force Force Force Force benchmark -0.02023 -0.02023 -0.0 0.02023 -0.02023 0.0 -0.02023 test -0.02023 -0.02023 0.0 0.02023 -0.02023 0.0 -0.02023 Force Force Force Force Force Force Force benchmark 0.02023 0.0 0.0 0.0 0.0 0.0 0.0 test 0.02023 0.0 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 -0.00184 -0.00184 0.0 0.00184 0.00184 0.0 test 0.0 -0.00184 -0.00184 -0.0 0.00184 0.00184 0.0 Force Force Force Force Force Force Force benchmark -0.00184 0.00184 0.0 0.00184 -0.00184 0.0 0.0 test -0.00184 0.00184 0.0 0.00184 -0.00184 -0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 -0.00064 -0.00064 test 0.0 0.0 0.0 0.0 0.0 -0.00064 -0.00064 Force Force Force Force Force Force Force benchmark -0.0 0.00064 0.00064 0.0 -0.00064 0.00064 0.0 test -0.0 0.00064 0.00064 0.0 -0.00064 0.00064 -0.0 Force Force Force Force Force Force Force benchmark 0.00064 -0.00064 0.0 -0.0 0.0 0.0 0.0 test 0.00064 -0.00064 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.0 0.0 -0.00064 -0.00064 -0.0 0.00064 0.00064 test 0.0 0.0 -0.00064 -0.00064 -0.0 0.00064 0.00064 Force Force Force Force Force Force Force benchmark 0.0 -0.00064 0.00064 0.0 0.00064 -0.00064 0.0 test 0.0 -0.00064 0.00064 -0.0 0.00064 -0.00064 0.0 Force Force Force Force Force Force Identity_Diff benchmark -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O test 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O Pseudo Species Species Species Species Species Species Stress benchmark Ti O O O O Ti Ti -10.0801 test Ti O O O O Ti Ti -10.0801 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -10.0801 0.0 -12.7849 -10.0801 0.0 test 0.0 -0.0 -10.0801 0.0 -12.7849 -10.0801 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -10.0801 0.0 -12.7849 -10.0801 0.0 0.0 test -0.0 -10.0801 0.0 -12.7849 -10.0801 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -10.0801 0.0 -12.7849 -10.0801 0.0 0.0 -10.0801 test -10.0801 0.0 -12.7849 -10.0801 0.0 -0.0 -10.0801 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -12.7849 -10.0801 0.0 0.0 -10.0801 0.0 test 0.0 -12.7849 -10.0801 0.0 -0.0 -10.0801 0.0 Stress Stress Stress Stress Stress Stress Stress Total benchmark -12.7849 -10.0801 0.0 0.0 -10.0801 0.0 -12.7849 6.61 test -12.7849 -10.0801 0.0 -0.0 -10.0801 0.0 -12.7849 6.61 Total Total Total Total Total d d d d d d benchmark 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 test 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 dEtot/dlogE f f f f f f p p p p p p s benchmark -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 test -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 s s s s s benchmark 1.86 1.86 1.86 0.17 0.17 test 1.86 1.86 1.86 0.17 0.17 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-NVE-extrap0.param .param) 2> test.err.141216.inp=Si8-md-NVE-extrap0.param >&2 && mv $(basename Si8-md-NVE-extrap0.param .param).castep test.out.141216.inp=Si8-md-NVE-extrap0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVE-extrap0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE-extrap0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 test -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.4600958 -855.46460901 -855.47440886 -855.48853301 -855.50541126 test -855.4600958 -855.46460901 -855.47440886 -855.48853301 -855.50541126 Energy Energy Energy Energy Energy benchmark -855.5231209 -855.53973017 -855.55379015 -855.56437671 -855.57092621 test -855.5231209 -855.53973017 -855.55379015 -855.56437671 -855.57092621 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 test -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 Force Force Force Force Force Force Force benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 test 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 Force Force Force Force Force Force Force benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 Force Force Force Force Force Force Force benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23642 test 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23642 Force Force Force Force Force Force Force benchmark -0.17601 0.50857 0.58761 0.37635 -1.06619 0.23501 0.51166 test -0.17601 0.50857 0.58761 0.37635 -1.06619 0.23501 0.51166 Force Force Force Force Force Force Force benchmark -1.05429 -0.14649 -0.37465 -0.14758 -0.99706 -0.13222 0.68734 test -1.05429 -0.14649 -0.37465 -0.14758 -0.99706 -0.13222 0.68734 Force Force Force Force Force Force Force benchmark 0.45548 0.03813 0.39085 0.07121 -0.67375 0.42942 0.03066 test 0.45548 0.03813 0.39085 0.07121 -0.67375 0.42942 0.03066 Force Force Force Force Force Force Force benchmark 0.4305 0.25189 -0.22599 -0.09179 0.58855 0.65986 0.3763 test 0.4305 0.25189 -0.22599 -0.09179 0.58855 0.65986 0.3763 Force Force Force Force Force Force Force benchmark -1.05695 0.1686 0.57841 -0.94594 -0.07804 -0.43826 -0.07795 test -1.05695 0.1686 0.57841 -0.94594 -0.07804 -0.43826 -0.07795 Force Force Force Force Force Force Force benchmark -1.02685 -0.13525 0.7201 0.38615 0.02785 0.31096 0.03577 test -1.02685 -0.13525 0.7201 0.38615 0.02785 0.31096 0.03577 Force Force Force Force Force Force Force benchmark -0.68412 0.34964 0.0805 0.36687 0.11159 -0.21122 -0.00698 test -0.68412 0.34964 0.0805 0.36687 0.11159 -0.21122 -0.00698 Force Force Force Force Force Force Force benchmark 0.65532 0.70775 0.3548 -1.01188 0.08419 0.63193 -0.80418 test 0.65532 0.70775 0.3548 -1.01188 0.08419 0.63193 -0.80418 Force Force Force Force Force Force Force benchmark -0.00682 -0.4989 0.00365 -1.02282 -0.1239 0.72757 0.31618 test -0.00682 -0.4989 0.00365 -1.02282 -0.1239 0.72757 0.31618 Force Force Force Force Force Force Force benchmark 0.01871 0.22026 0.00208 -0.67015 0.25689 0.13066 0.29448 test 0.01871 0.22026 0.00208 -0.67015 0.25689 0.13066 0.29448 Force Force Force Force Force Force Force benchmark -0.04761 -0.19097 0.07707 0.70689 0.73116 0.31207 -0.93169 test -0.04761 -0.19097 0.07707 0.70689 0.73116 0.31207 -0.93169 Force Force Force Force Force Force Force benchmark -0.01599 0.67223 -0.63193 0.066 -0.55661 0.09561 -0.98445 test -0.01599 0.67223 -0.63193 0.066 -0.55661 0.09561 -0.98445 Force Force Force Force Force Force Force benchmark -0.09877 0.70867 0.24566 0.01107 0.12148 -0.03307 -0.63285 test -0.09877 0.70867 0.24566 0.01107 0.12148 -0.03307 -0.63285 Force Force Force Force Force Force Force benchmark 0.15349 0.18165 0.2158 -0.22252 -0.16478 0.15811 0.74003 test 0.15349 0.18165 0.2158 -0.22252 -0.16478 0.15811 0.74003 Force Force Force Force Force Force Force benchmark 0.73072 0.2498 -0.8196 -0.12743 0.69844 -0.43566 0.13781 test 0.73072 0.2498 -0.8196 -0.12743 0.69844 -0.43566 0.13781 Force Force Force Force Force Force Force benchmark -0.6097 0.19417 -0.91246 -0.06207 0.66468 0.17525 0.00555 test -0.6097 0.19417 -0.91246 -0.06207 0.66468 0.17525 0.00555 Force Force Force Force Force Force Force benchmark 0.01831 -0.07188 -0.57395 0.0434 0.23275 0.13381 -0.40534 test 0.01831 -0.07188 -0.57395 0.0434 0.23275 0.13381 -0.40534 Force Force Force Force Force Force Force benchmark -0.13204 0.23499 0.75196 0.70801 0.1717 -0.68089 -0.24385 test -0.13204 0.23499 0.75196 0.70801 0.1717 -0.68089 -0.24385 Force Force Force Force Force Force Force benchmark 0.70915 -0.22274 0.2063 -0.65547 0.29548 -0.80956 -0.01731 test 0.70915 -0.22274 0.2063 -0.65547 0.29548 -0.80956 -0.01731 Force Force Force Force Force Force Force benchmark 0.59735 0.10432 0.00206 -0.08598 -0.11588 -0.49668 -0.06913 test 0.59735 0.10432 0.00206 -0.08598 -0.11588 -0.49668 -0.06913 Force Force Force Force Force Force Force benchmark 0.2827 0.05156 -0.58605 -0.09444 0.30555 0.73726 0.66225 test 0.2827 0.05156 -0.58605 -0.09444 0.30555 0.73726 0.66225 Force Force Force Force Force Force Force benchmark 0.08037 -0.52362 -0.36042 0.69958 -0.00252 0.26685 -0.69247 test 0.08037 -0.52362 -0.36042 0.69958 -0.00252 0.26685 -0.69247 Force Force Force Force Force Force Force benchmark 0.39256 -0.66994 0.03354 0.50775 0.02935 -0.00108 -0.18309 test 0.39256 -0.66994 0.03354 0.50775 0.02935 -0.00108 -0.18309 Force Force Force Force Force Force Force benchmark -0.16082 -0.39555 -0.18164 0.32718 -0.02994 -0.74671 -0.04858 test -0.16082 -0.39555 -0.18164 0.32718 -0.02994 -0.74671 -0.04858 Force Force Force Force Force Force Force benchmark 0.37212 0.69837 0.59932 -0.01458 -0.35299 -0.46411 0.67104 test 0.37212 0.69837 0.59932 -0.01458 -0.35299 -0.46411 0.67104 Force Force Force Force Force Force Force benchmark 0.21731 0.32073 -0.71208 0.48522 -0.51632 0.0836 0.40169 test 0.21731 0.32073 -0.71208 0.48522 -0.51632 0.0836 0.40169 Force Force Force Force Force Force Force benchmark -0.04759 -0.00302 -0.27955 -0.2099 -0.29296 -0.28548 0.36646 test -0.04759 -0.00302 -0.27955 -0.2099 -0.29296 -0.28548 0.36646 Force Force Force Force Force Force Force benchmark -0.10412 -0.88458 0.00336 0.43323 0.64368 0.51918 -0.10145 test -0.10412 -0.88458 0.00336 0.43323 0.64368 0.51918 -0.10145 Force Force Force Force Force Force Force benchmark -0.17486 -0.53743 0.61885 0.4269 0.36185 -0.71308 0.5668 test -0.17486 -0.53743 0.61885 0.4269 0.36185 -0.71308 0.5668 Force Force Force Force Force Force Force benchmark -0.34872 0.12593 0.27983 -0.13067 -0.00672 -0.37047 -0.26333 test -0.34872 0.12593 0.27983 -0.13067 -0.00672 -0.37047 -0.26333 Force Force Force Force Force Force Force benchmark -0.18786 -0.37843 0.39577 -0.16891 -0.99344 0.00336 0.43323 test -0.18786 -0.37843 0.39577 -0.16891 -0.99344 0.00336 0.43323 Force Force Force Force Force Force Force benchmark 0.64368 0.51918 -0.10145 -0.17486 -0.53743 0.61885 0.4269 test 0.64368 0.51918 -0.10145 -0.17486 -0.53743 0.61885 0.4269 Force Force Force Force Force Force Force benchmark 0.36185 -0.71308 0.5668 -0.34872 0.12593 0.27983 -0.13067 test 0.36185 -0.71308 0.5668 -0.34872 0.12593 0.27983 -0.13067 Force Force Force Force Force Force Force benchmark -0.00672 -0.37047 -0.26333 -0.18786 -0.37843 0.39577 -0.16891 test -0.00672 -0.37047 -0.26333 -0.18786 -0.37843 0.39577 -0.16891 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -0.99344 -855.46457838 -855.46354152 -855.46789802 -855.47742094 test -0.99344 -855.46457838 -855.46354152 -855.46789802 -855.47742094 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.49119181 -855.50770134 -855.52509146 -855.5414839 -855.55547406 test -855.49119181 -855.50770134 -855.52509146 -855.5414839 -855.55547406 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.56612253 -855.57285456 -854.776739 -854.778319 -854.781417 test -855.56612253 -855.57285456 -854.776739 -854.778319 -854.781417 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.785939 -854.791729 -854.798585 -854.806258 -854.814431 test -854.785939 -854.791729 -854.798585 -854.806258 -854.814431 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.822933 -854.831543 -854.839745 0.0 1.0 2.0 3.0 4.0 test -854.822933 -854.831543 -854.839745 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 test 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.691482 0.699463 0.709117 0.718834 0.727053 test 0.691482 0.699463 0.709117 0.718834 0.727053 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 0.732541 0.734579 0.733109 -101.0726 -855.464578 test 0.732541 0.734579 0.733109 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463542 -855.467898 -855.477421 -855.491192 test -855.463542 -855.467898 -855.477421 -855.491192 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.507701 -855.525091 -855.541484 -855.555474 test -855.507701 -855.525091 -855.541484 -855.555474 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.566123 -855.572855 Si Si Si Si Si test -855.566123 -855.572855 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 662.639724 663.856959 test Si Si Si Si 665.170048 662.639724 663.856959 Temperature Temperature Temperature Temperature Temperature benchmark 668.693066 676.411023 685.746363 695.143128 703.091954 test 668.693066 676.411023 685.746363 695.143128 703.091954 Temperature Temperature Temperature Total Total Total Total Total benchmark 708.398646 710.369818 708.948387 4.0 4.0 4.0 4.0 3.99 test 708.398646 710.369818 708.948387 4.0 4.0 4.0 4.0 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785939 test 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785939 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.791729 -854.798585 -854.806258 -854.814431 -854.822933 test -854.791729 -854.798585 -854.806258 -854.814431 -854.822933 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.831543 -854.839745 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.831543 -854.839745 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.37 1.35 1.36 test 1.35 1.36 1.36 1.37 1.35 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-NVE-extrapm.param .param) 2> test.err.141216.inp=Si8-md-NVE-extrapm.param >&2 && mv $(basename Si8-md-NVE-extrapm.param .param).castep test.out.141216.inp=Si8-md-NVE-extrapm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVE-extrapm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE-extrapm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 test -0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.4600958 -855.4646088 -855.47441085 -855.48853731 -855.50542005 test -855.4600958 -855.46460879 -855.47441087 -855.48853721 -855.50541983 Energy Energy Energy Energy Energy benchmark -855.52313544 -855.53975595 -855.55383179 -855.56444071 -855.57101477 test -855.52313527 -855.53975584 -855.55383176 -855.56444062 -855.57101463 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 test -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 Force Force Force Force Force Force Force benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 test 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 Force Force Force Force Force Force Force benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 Force Force Force Force Force Force Force benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23655 test 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23654 Force Force Force Force Force Force Force benchmark -0.17613 0.5088 0.58788 0.37653 -1.06634 0.23511 0.51183 test -0.17612 0.5088 0.58788 0.37653 -1.06634 0.23511 0.51183 Force Force Force Force Force Force Force benchmark -1.05444 -0.14644 -0.37474 -0.14771 -0.99735 -0.13235 0.68757 test -1.05444 -0.14642 -0.37474 -0.14771 -0.99735 -0.13235 0.68757 Force Force Force Force Force Force Force benchmark 0.45545 0.03812 0.39092 0.0711 -0.67382 0.42928 0.03079 test 0.45545 0.03812 0.39092 0.0711 -0.67382 0.42927 0.03078 Force Force Force Force Force Force Force benchmark 0.43056 0.25192 -0.22601 -0.09171 0.58879 0.66012 0.37636 test 0.43056 0.25192 -0.22601 -0.0917 0.5888 0.66009 0.37634 Force Force Force Force Force Force Force benchmark -1.05694 0.1684 0.57854 -0.94571 -0.07785 -0.43838 -0.07782 test -1.05695 0.16842 0.57853 -0.9457 -0.07783 -0.43838 -0.07782 Force Force Force Force Force Force Force benchmark -1.02692 -0.13528 0.72017 0.38598 0.02781 0.31089 0.03565 test -1.02693 -0.13527 0.72013 0.38599 0.02784 0.31091 0.03566 Force Force Force Force Force Force Force benchmark -0.68403 0.34933 0.08063 0.3667 0.11128 -0.21101 -0.00654 test -0.68404 0.3493 0.08061 0.36668 0.11133 -0.21101 -0.00654 Force Force Force Force Force Force Force benchmark 0.65598 0.70809 0.35508 -1.01195 0.08415 0.63218 -0.80356 test 0.65599 0.70808 0.35507 -1.01195 0.08414 0.63218 -0.80356 Force Force Force Force Force Force Force benchmark -0.00641 -0.49918 0.00414 -1.02319 -0.12395 0.72726 0.3157 test -0.00641 -0.49917 0.00412 -1.02319 -0.12395 0.72728 0.31571 Force Force Force Force Force Force Force benchmark 0.01852 0.21994 0.00175 -0.6705 0.25635 0.13093 0.29439 test 0.01853 0.21994 0.00174 -0.67052 0.25635 0.13094 0.29439 Force Force Force Force Force Force Force benchmark -0.04816 -0.19063 0.07768 0.70738 0.73125 0.31209 -0.93146 test -0.04816 -0.19062 0.07769 0.70739 0.73126 0.3121 -0.93148 Force Force Force Force Force Force Force benchmark -0.01626 0.67228 -0.6309 0.06635 -0.55687 0.09626 -0.98437 test -0.01628 0.67228 -0.63088 0.06638 -0.5569 0.09627 -0.98437 Force Force Force Force Force Force Force benchmark -0.09862 0.70813 0.24514 0.01092 0.12097 -0.03336 -0.63304 test -0.09862 0.70813 0.24512 0.01092 0.12097 -0.03338 -0.63304 Force Force Force Force Force Force Force benchmark 0.15293 0.18189 0.21558 -0.2233 -0.16457 0.15859 0.74053 test 0.15293 0.18189 0.21557 -0.22333 -0.16459 0.15859 0.74052 Force Force Force Force Force Force Force benchmark 0.73083 0.24994 -0.81949 -0.12753 0.69848 -0.43483 0.13801 test 0.73083 0.24995 -0.8195 -0.12753 0.69849 -0.43483 0.13801 Force Force Force Force Force Force Force benchmark -0.61005 0.19462 -0.91248 -0.06194 0.6643 0.17485 0.00546 test -0.61006 0.19462 -0.91247 -0.06194 0.6643 0.17485 0.00544 Force Force Force Force Force Force Force benchmark 0.01785 -0.07217 -0.57434 0.04297 0.23307 0.13387 -0.40594 test 0.01785 -0.07215 -0.57433 0.04297 0.23306 0.13387 -0.40594 Force Force Force Force Force Force Force benchmark -0.13174 0.23555 0.75211 0.70782 0.17159 -0.68052 -0.24415 test -0.13175 0.23554 0.7521 0.70781 0.1716 -0.68056 -0.2441 Force Force Force Force Force Force Force benchmark 0.70893 -0.22166 0.20648 -0.65572 0.29601 -0.80913 -0.01703 test 0.70894 -0.22173 0.20647 -0.6557 0.29599 -0.80913 -0.01704 Force Force Force Force Force Force Force benchmark 0.59677 0.1039 0.00197 -0.0865 -0.11609 -0.49684 -0.06951 test 0.5968 0.1039 0.00195 -0.08647 -0.1161 -0.49685 -0.06947 Force Force Force Force Force Force Force benchmark 0.28291 0.05154 -0.5867 -0.09449 0.30547 0.73728 0.66227 test 0.2829 0.05156 -0.58667 -0.09447 0.30547 0.73727 0.66228 Force Force Force Force Force Force Force benchmark 0.08035 -0.52377 -0.36041 0.69962 -0.00264 0.26683 -0.69243 test 0.08035 -0.52377 -0.36042 0.69961 -0.00264 0.26683 -0.69242 Force Force Force Force Force Force Force benchmark 0.39262 -0.66991 0.03354 0.50788 0.0294 -0.0011 -0.18306 test 0.39262 -0.66992 0.03354 0.50788 0.0294 -0.0011 -0.18307 Force Force Force Force Force Force Force benchmark -0.16082 -0.39554 -0.18167 0.32713 -0.02991 -0.74664 -0.04849 test -0.16082 -0.39556 -0.18166 0.32713 -0.0299 -0.74664 -0.04849 Force Force Force Force Force Force Force benchmark 0.37207 0.69809 0.59909 -0.01473 -0.35308 -0.46408 0.67087 test 0.37209 0.69805 0.59908 -0.01479 -0.35303 -0.46412 0.6708 Force Force Force Force Force Force Force benchmark 0.21713 0.3206 -0.71188 0.48525 -0.51603 0.08367 0.40172 test 0.2172 0.3206 -0.71191 0.48526 -0.51599 0.08374 0.40168 Force Force Force Force Force Force Force benchmark -0.04752 -0.00303 -0.27952 -0.2098 -0.29287 -0.28525 0.36623 test -0.04752 -0.00302 -0.2795 -0.20981 -0.29282 -0.28528 0.36624 Force Force Force Force Force Force Force benchmark -0.1041 -0.88434 0.00331 0.4331 0.64345 0.51907 -0.10156 test -0.10409 -0.88439 0.00332 0.4331 0.64345 0.51907 -0.10156 Force Force Force Force Force Force Force benchmark -0.17506 -0.53743 0.61879 0.42662 0.36176 -0.71292 0.56678 test -0.17506 -0.53745 0.61879 0.42663 0.36175 -0.71294 0.56677 Force Force Force Force Force Force Force benchmark -0.34859 0.12598 0.28 -0.13049 -0.00672 -0.37037 -0.26322 test -0.34859 0.12598 0.28 -0.13048 -0.00672 -0.37037 -0.26322 Force Force Force Force Force Force Force benchmark -0.18786 -0.37822 0.39559 -0.16881 -0.99321 0.00331 0.4331 test -0.18785 -0.37821 0.3956 -0.1688 -0.99321 0.00332 0.4331 Force Force Force Force Force Force Force benchmark 0.64345 0.51907 -0.10156 -0.17506 -0.53743 0.61879 0.42662 test 0.64345 0.51907 -0.10156 -0.17506 -0.53745 0.61879 0.42663 Force Force Force Force Force Force Force benchmark 0.36176 -0.71292 0.56678 -0.34859 0.12598 0.28 -0.13049 test 0.36175 -0.71294 0.56677 -0.34859 0.12598 0.28 -0.13048 Force Force Force Force Force Force Force benchmark -0.00672 -0.37037 -0.26322 -0.18786 -0.37822 0.39559 -0.16881 test -0.00672 -0.37037 -0.26322 -0.18785 -0.37821 0.3956 -0.1688 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -0.99321 -855.46457838 -855.46354152 -855.46789801 -855.4774228 test -0.99321 -855.46457838 -855.46354152 -855.46789801 -855.47742279 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.49119611 -855.50770984 -855.52510599 -855.54150963 -855.55551577 test -855.491196 -855.50770965 -855.52510585 -855.54150957 -855.55551575 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.56618611 -855.57294271 -854.776739 -854.778319 -854.781417 test -855.56618604 -855.57294259 -854.776739 -854.778319 -854.781417 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.785945 -854.791754 -854.798643 -854.806352 -854.814564 test -854.785945 -854.791753 -854.798643 -854.806353 -854.814564 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.823091 -854.831708 -854.839917 0.0 1.0 2.0 3.0 4.0 test -854.82309 -854.831708 -854.839918 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 test 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.691478 0.699442 0.709067 0.718754 0.726945 test 0.691478 0.699443 0.709066 0.718753 0.726946 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 0.732425 0.734478 0.733026 -101.0726 -855.464578 test 0.732426 0.734478 0.733024 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463542 -855.467898 -855.477423 -855.491196 test -855.463542 -855.467898 -855.477423 -855.491196 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.50771 -855.525106 -855.54151 -855.555516 test -855.50771 -855.525106 -855.54151 -855.555516 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.566186 -855.572943 Si Si Si Si Si test -855.566186 -855.572943 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 662.639724 663.856711 test Si Si Si Si 665.170048 662.639724 663.856633 Temperature Temperature Temperature Temperature Temperature benchmark 668.689297 676.391121 685.698155 695.065789 702.987644 test 668.689351 676.391374 685.697875 695.065056 702.987881 Temperature Temperature Temperature Total Total Total Total Total benchmark 708.286214 710.272382 708.867894 4.0 4.0 4.0 4.0 3.99 test 708.287466 710.27216 708.866024 4.0 4.0 4.0 4.0 4.0 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785945 test 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785945 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.791754 -854.798643 -854.806352 -854.814564 -854.823091 test -854.791753 -854.798643 -854.806353 -854.814564 -854.82309 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.831708 -854.839917 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.831708 -854.839918 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.63 2.64 2.62 2.65 2.65 1.36 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.37 1.35 1.36 test 1.35 1.36 1.36 1.37 1.35 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-NPH.param .param) 2> test.err.141216.inp=Si8-md-NPH.param >&2 && mv $(basename Si8-md-NPH.param .param).castep test.out.141216.inp=Si8-md-NPH.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NPH.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NPH.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.03 0.01 0.01 0.02 0.0 0.01 0.0 -0.02 -855.25110395 test -0.03 0.01 0.01 0.02 0.0 0.01 0.0 -0.02 -855.25110395 Energy Energy Energy Energy Energy benchmark -855.37198176 -855.46111473 -855.42175886 -855.42771718 -855.29401559 test -855.37198176 -855.46111473 -855.42175886 -855.42771716 -855.29401562 Energy Energy Energy Energy Energy benchmark -855.08028729 -855.12647399 -855.46873809 -855.3774237 -854.57562897 test -855.08029341 -855.12648681 -855.46874751 -855.37742341 -854.57563645 Energy Energy Enthalpy Enthalpy Enthalpy benchmark -854.49743724 -854.93486328 -854.785225 -854.760651 -854.795683 test -854.49745709 -854.93486524 -854.785225 -854.760651 -854.795683 Enthalpy Enthalpy Enthalpy Enthalpy Enthalpy benchmark -854.685235 -854.462691 -854.490024 -854.781745 -854.628532 test -854.685234 -854.462695 -854.490034 -854.78175 -854.628529 Enthalpy Enthalpy Enthalpy Force Force Force benchmark -853.790899 -853.737919 -854.279596 -0.24418 -0.33042 0.32253 test -853.790908 -853.737945 -854.279604 -0.24418 -0.33042 0.32253 Force Force Force Force Force Force Force benchmark 0.37922 0.32243 -0.98582 0.31348 0.33991 -1.16067 -0.26756 test 0.37922 0.32243 -0.98582 0.31348 0.33991 -1.16067 -0.26756 Force Force Force Force Force Force Force benchmark -0.23552 -0.24203 -0.84915 -0.08912 0.5506 0.584 0.0575 test -0.23552 -0.24203 -0.84915 -0.08912 0.5506 0.584 0.0575 Force Force Force Force Force Force Force benchmark 0.5058 0.1543 -0.58674 0.53935 -0.07011 0.52196 0.47025 test 0.5058 0.1543 -0.58674 0.53935 -0.07011 0.52196 0.47025 Force Force Force Force Force Force Force benchmark -0.0536 -0.04041 0.69164 0.72536 0.3538 -1.12991 0.28302 test -0.0536 -0.04041 0.69164 0.72536 0.3538 -1.12991 0.28302 Force Force Force Force Force Force Force benchmark 0.67669 -1.1846 -0.22517 -0.33053 0.04173 -1.21592 -0.03333 test 0.67669 -1.1846 -0.22517 -0.33053 0.04173 -1.21592 -0.03333 Force Force Force Force Force Force Force benchmark 0.41213 0.53453 0.07433 0.47701 0.18952 -0.9424 0.27113 test 0.41213 0.53453 0.07433 0.47701 0.18952 -0.9424 0.27113 Force Force Force Force Force Force Force benchmark -0.23775 0.24185 0.42086 0.14429 0.25542 0.9799 0.96562 test -0.23775 0.24185 0.42086 0.14429 0.25541 0.97989 0.96561 Force Force Force Force Force Force Force benchmark 0.32159 -1.1839 0.19293 0.92802 -1.08479 -0.14989 -0.38586 test 0.32159 -1.18391 0.19294 0.92801 -1.0848 -0.14989 -0.38585 Force Force Force Force Force Force Force benchmark 0.34724 -1.47364 0.06278 0.21268 0.46982 0.07598 0.41185 test 0.34723 -1.47364 0.06277 0.21268 0.46982 0.07598 0.41186 Force Force Force Force Force Force Force benchmark 0.24819 -1.23091 -0.02619 -0.39732 -0.02701 0.34321 0.19548 test 0.2482 -1.2309 -0.02618 -0.39732 -0.02701 0.34322 0.19547 Force Force Force Force Force Force Force benchmark 0.36896 0.97515 0.9418 0.25633 -1.07061 0.09002 0.91887 test 0.36896 0.97515 0.9418 0.25633 -1.0706 0.09003 0.91887 Force Force Force Force Force Force Force benchmark -0.86335 -0.06913 -0.38743 0.46481 -1.36954 0.07515 0.14262 test -0.86335 -0.06913 -0.38743 0.46481 -1.36954 0.07515 0.14262 Force Force Force Force Force Force Force benchmark 0.37693 0.04161 0.30154 0.20874 -1.17576 -0.13803 -0.37429 test 0.37693 0.04161 0.30154 0.20874 -1.17575 -0.13803 -0.37429 Force Force Force Force Force Force Force benchmark -0.09774 0.18785 0.07493 0.26104 0.68975 0.68605 0.21105 test -0.09774 0.18786 0.07493 0.26103 0.68975 0.68604 0.21105 Force Force Force Force Force Force Force benchmark -0.89477 0.02297 0.66719 -0.63242 0.00012 -0.35092 0.31291 test -0.89477 0.02297 0.66719 -0.63242 0.00012 -0.35092 0.3129 Force Force Force Force Force Force Force benchmark -0.99964 -0.00676 0.30978 0.28231 -0.0054 0.18215 0.07287 test -0.99964 -0.00676 0.30979 0.28231 -0.0054 0.18215 0.07287 Force Force Force Force Force Force Force benchmark -0.83388 0.02399 -0.13961 0.05768 0.00861 -0.15876 0.00548 test -0.83388 0.024 -0.13961 0.05768 0.00861 -0.15876 0.00548 Force Force Force Force Force Force Force benchmark 0.32784 0.36221 0.19836 -0.71588 -0.01111 0.31247 -0.46006 test 0.32784 0.36221 0.19836 -0.71589 -0.01111 0.31247 -0.46006 Force Force Force Force Force Force Force benchmark 0.05231 -0.3418 0.00574 -0.56614 -0.10292 0.61335 0.20448 test 0.05231 -0.3418 0.00573 -0.56614 -0.10292 0.61336 0.20447 Force Force Force Force Force Force Force benchmark -0.04243 0.0827 -0.06709 -0.36379 0.29784 0.1841 0.33462 test -0.04243 0.08271 -0.0671 -0.36378 0.29785 0.18411 0.33462 Force Force Force Force Force Force Force benchmark -0.15154 -0.45712 -0.30839 0.00481 0.06562 0.21532 -0.57468 test -0.15154 -0.45712 -0.30839 0.00481 0.06563 0.21532 -0.57468 Force Force Force Force Force Force Force benchmark -0.02963 -0.03804 -0.34793 0.11122 -0.39024 -0.36945 -0.20785 test -0.02964 -0.03804 -0.34793 0.11122 -0.39024 -0.36945 -0.20785 Force Force Force Force Force Force Force benchmark -0.17005 1.00321 0.13479 -0.06205 -0.00809 -0.1735 0.09755 test -0.17005 1.00321 0.13479 -0.06205 -0.00809 -0.1735 0.09755 Force Force Force Force Force Force Force benchmark 0.57329 0.55647 0.65589 -0.28115 -0.73465 -0.55065 -0.15952 test 0.57329 0.55647 0.65589 -0.28115 -0.73465 -0.55064 -0.15951 Force Force Force Force Force Force Force benchmark -0.09277 0.23649 -0.47593 -0.07881 -0.231 -0.27432 0.1859 test -0.09276 0.23649 -0.47594 -0.07881 -0.23099 -0.27432 0.1859 Force Force Force Force Force Force Force benchmark -0.52051 -0.65683 0.00733 -0.19593 1.3805 0.05733 -0.04974 test -0.52052 -0.65682 0.00732 -0.19593 1.3805 0.05733 -0.04974 Force Force Force Force Force Force Force benchmark -0.10001 -0.2549 0.45465 0.71391 0.91058 0.85669 -0.4278 test -0.10001 -0.2549 0.45465 0.71391 0.91058 0.85668 -0.4278 Force Force Force Force Force Force Force benchmark -0.65116 -0.31863 0.21148 0.26178 0.20333 -0.47763 -0.26833 test -0.65115 -0.31861 0.21149 0.26179 0.20333 -0.47763 -0.26833 Force Force Force Force Force Force Force benchmark 0.18885 -0.14973 0.27606 -0.7619 -0.3397 -0.21027 -0.15781 test 0.18887 -0.14973 0.27606 -0.76191 -0.33968 -0.21029 -0.1578 Force Force Force Force Force Force Force benchmark 1.31936 6e-05 0.01502 -0.18017 -0.31686 0.34253 0.35588 test 1.31935 7e-05 0.01502 -0.18017 -0.31686 0.34251 0.35586 Force Force Force Force Force Force Force benchmark 0.90872 0.4886 -0.73949 0.09091 0.63409 1.29201 1.24416 test 0.90871 0.48859 -0.7395 0.09092 0.6341 1.29202 1.24417 Force Force Force Force Force Force Force benchmark -0.06644 -0.58273 -0.72781 1.35648 0.13401 0.34689 -1.10466 test -0.06644 -0.58273 -0.72781 1.3565 0.13402 0.34689 -1.10466 Force Force Force Force Force Force Force benchmark 0.85535 -1.15661 0.2006 0.25598 0.06847 0.1242 -0.16524 test 0.85536 -1.15663 0.2006 0.25596 0.06847 0.1242 -0.16524 Force Force Force Force Force Force Force benchmark -0.11465 -0.68242 -0.80462 0.24864 -0.46186 -0.98476 0.77059 test -0.11464 -0.68243 -0.80463 0.24862 -0.46187 -0.98476 0.77059 Force Force Force Force Force Force Force benchmark 1.36681 1.86269 1.72459 -0.41721 -0.44547 -0.92782 1.97435 test 1.36681 1.86268 1.72459 -0.41721 -0.44547 -0.92781 1.97435 Force Force Force Force Force Force Force benchmark 0.28795 0.19999 -1.09687 1.72598 -1.6476 0.67871 -0.93025 test 0.28796 0.19999 -1.09686 1.72597 -1.64759 0.6787 -0.93025 Force Force Force Force Force Force Force benchmark 0.13943 0.1424 -0.14625 0.35597 -1.30261 -1.66947 -0.61515 test 0.13943 0.1424 -0.14625 0.35596 -1.30261 -1.66947 -0.61515 Force Force Force Force Force Force Force benchmark -1.34558 -0.68517 0.77059 1.36681 1.86269 1.72459 -0.41721 test -1.34557 -0.68517 0.77059 1.36681 1.86268 1.72459 -0.41721 Force Force Force Force Force Force Force benchmark -0.44547 -0.92782 1.97435 0.28795 0.19999 -1.09687 1.72598 test -0.44547 -0.92781 1.97435 0.28796 0.19999 -1.09686 1.72597 Force Force Force Force Force Force Force benchmark -1.6476 0.67871 -0.93025 0.13943 0.1424 -0.14625 0.35597 test -1.64759 0.6787 -0.93025 0.13943 0.1424 -0.14625 0.35596 Force Force Force Force Force FreeEnergy benchmark -1.30261 -1.66947 -0.61515 -1.34558 -0.68517 -855.25429902 test -1.30261 -1.66947 -0.61515 -1.34557 -0.68517 -855.25429902 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.37539396 -855.46457833 -855.42562402 -855.43118219 -855.29635952 test -855.37539396 -855.46457833 -855.42562402 -855.43118219 -855.29635957 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.08140766 -855.12717986 -855.46988071 -855.38061814 -854.5813568 test -855.08141377 -855.12719268 -855.46989014 -855.38061786 -854.58136421 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.50306019 -854.94110288 -854.785225 -854.679344 -854.576127 test -854.50307998 -854.94110476 -854.785225 -854.679344 -854.576127 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.538702 -854.462459 -854.272514 -854.144199 -854.136274 test -854.538704 -854.462464 -854.272521 -854.144211 -854.136286 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -853.790086 -852.779171 -851.53764 0.0 1.0 2.0 3.0 4.0 test -853.790095 -852.779188 -851.537685 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.673459 0.642928 test 5.0 6.0 7.0 8.0 0.687839 0.673459 0.642928 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.616187 0.611108 0.633955 0.683648 0.74959 test 0.616188 0.611109 0.633956 0.683649 0.74959 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 0.795613 0.762036 0.660916 -101.0726 -855.473064 test 0.795612 0.762035 0.660915 -101.0726 -855.473064 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.43411 -855.438611 -855.301422 -855.0738 test -855.43411 -855.438611 -855.301422 -855.073805 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.12398 -855.465392 -855.378122 -854.586512 test -855.12399 -855.465398 -855.378119 -854.58652 PotentialEnergy PotentialEnergy Pressure Pressure Pressure benchmark -854.499955 -854.940512 4.317695 4.322884 0.998116 test -854.499979 -854.94052 4.317695 4.322884 0.998114 Pressure Pressure Pressure Pressure Pressure Pressure Pressure benchmark -3.479694 -6.341167 -6.474333 -2.948797 5.848234 16.984547 17.395109 test -3.479789 -6.341142 -6.474276 -2.948693 5.848337 16.984492 17.394826 Pressure Pseudo Species Species Species Species Species Species benchmark 2.907696 Si Si Si Si Si Si Si test 2.907467 Si Si Si Si Si Si Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 test Si Si 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 Stress Stress Stress Stress Stress Stress Stress benchmark 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 test 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 test 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 test 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 Stress Stress Stress Stress Stress Stress Stress benchmark -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 test -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 Stress Stress Stress Stress Stress Stress Stress benchmark 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 test 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 Stress Stress Stress Stress Stress Stress Stress benchmark -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 test -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 Stress Stress Stress Stress Stress Stress Stress benchmark 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 test 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 test 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 test 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 Stress Stress Stress Temperature Temperature Temperature benchmark -6.07047 4.82612 -7.54584 665.170048 651.264263 621.739202 test -6.07047 4.82612 -7.54584 665.170048 651.264263 621.739344 Temperature Temperature Temperature Temperature Temperature benchmark 595.87986 590.968326 613.062356 661.116887 724.885654 test 595.880169 590.969038 613.063296 661.117916 724.886353 Temperature Temperature Temperature Total Total Total Total Total benchmark 769.391825 736.921855 639.134584 4.03 3.99 3.99 3.98 4.0 test 769.391501 736.920559 639.133883 4.03 3.99 3.99 3.98 4.0 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 3.99 4.0 4.02 -854.785225 -854.760651 -854.795683 -854.685235 test 3.99 4.0 4.02 -854.785225 -854.760651 -854.795683 -854.685234 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.462691 -854.490024 -854.781745 -854.628532 -853.790899 test -854.462695 -854.490034 -854.78175 -854.628529 -853.790908 TotalEnergy TotalEnergy d d d d d d d d dEtot/dlogE benchmark -853.737919 -854.279596 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335215 test -853.737945 -854.279604 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335215 f f f f f f f f p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.7 2.62 2.63 2.61 2.65 2.56 2.66 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.7 2.62 2.63 2.61 2.65 2.56 2.66 p s s s s s s s s benchmark 2.67 1.33 1.38 1.37 1.37 1.35 1.42 1.34 1.35 test 2.67 1.33 1.38 1.37 1.37 1.35 1.42 1.34 1.35 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-Berensen.param .param) 2> test.err.141216.inp=Si8-md-Berensen.param >&2 && mv $(basename Si8-md-Berensen.param .param).castep test.out.141216.inp=Si8-md-Berensen.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-Berensen.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-Berensen.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.0 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 test -0.0 0.0 -0.0 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.4600958 -855.46428199 -855.47321374 -855.48553066 -855.49909455 test -855.4600958 -855.46428198 -855.47321371 -855.48553052 -855.49909432 Energy Energy Energy Energy Energy benchmark -855.51139897 -855.52040415 -855.52432518 -855.52230548 -855.51472371 test -855.51139861 -855.52040371 -855.52432474 -855.52230517 -855.51472356 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 test -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 Force Force Force Force Force Force Force benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 test 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 Force Force Force Force Force Force Force benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 Force Force Force Force Force Force Force benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23647 test 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23646 Force Force Force Force Force Force Force benchmark -0.17006 0.51637 0.59678 0.37927 -1.07066 0.23194 0.51942 test -0.17006 0.51637 0.59677 0.37927 -1.07067 0.23194 0.51941 Force Force Force Force Force Force Force benchmark -1.05058 -0.14157 -0.38062 -0.1439 -1.00425 -0.13434 0.69368 test -1.05057 -0.14155 -0.38062 -0.1439 -1.00425 -0.13434 0.69368 Force Force Force Force Force Force Force benchmark 0.45083 0.03739 0.38678 0.06766 -0.67804 0.4254 0.03508 test 0.45082 0.03738 0.38678 0.06765 -0.67804 0.42539 0.03507 Force Force Force Force Force Force Force benchmark 0.42699 0.24291 -0.22574 -0.07442 0.60951 0.684 0.38306 test 0.42699 0.24291 -0.22577 -0.07444 0.60952 0.68399 0.38305 Force Force Force Force Force Force Force benchmark -1.0674 0.15742 0.6001 -0.93187 -0.06352 -0.45558 -0.0656 test -1.06738 0.15742 0.6001 -0.93187 -0.06353 -0.45556 -0.06563 Force Force Force Force Force Force Force benchmark -1.04496 -0.13994 0.73617 0.37362 0.02582 0.29866 0.02584 test -1.04496 -0.13993 0.73617 0.37363 0.02582 0.29865 0.02586 Force Force Force Force Force Force Force benchmark -0.69492 0.33765 0.09334 0.35589 0.08288 -0.20999 0.02661 test -0.6949 0.33764 0.09335 0.35587 0.0829 -0.20999 0.02661 Force Force Force Force Force Force Force benchmark 0.69347 0.75061 0.36478 -1.02708 0.05823 0.67319 -0.77099 test 0.69349 0.7506 0.36477 -1.02709 0.05822 0.67319 -0.77099 Force Force Force Force Force Force Force benchmark 0.02206 -0.53357 0.03045 -1.05318 -0.13023 0.75429 0.29353 test 0.02206 -0.53357 0.03046 -1.05317 -0.13023 0.75429 0.29353 Force Force Force Force Force Force Force benchmark 0.015 0.19599 -0.01781 -0.68816 0.23266 0.15655 0.27239 test 0.01501 0.19598 -0.0178 -0.68818 0.23264 0.15654 0.27239 Force Force Force Force Force Force Force benchmark -0.10878 -0.18814 0.12973 0.76337 0.7942 0.3225 -0.94819 test -0.10878 -0.18814 0.12974 0.76337 0.79419 0.32249 -0.9482 Force Force Force Force Force Force Force benchmark -0.06423 0.73754 -0.5715 0.11293 -0.61454 0.14166 -1.02523 test -0.06424 0.73753 -0.57149 0.11292 -0.61454 0.14167 -1.02523 Force Force Force Force Force Force Force benchmark -0.10457 0.7458 0.21247 0.00592 0.0831 -0.06705 -0.6565 test -0.10458 0.74579 0.21248 0.00593 0.08311 -0.06706 -0.6565 Force Force Force Force Force Force Force benchmark 0.1134 0.22505 0.17992 -0.32765 -0.15975 0.23123 0.81301 test 0.11339 0.22507 0.17993 -0.32764 -0.15974 0.23124 0.81301 Force Force Force Force Force Force Force benchmark 0.81318 0.255 -0.83274 -0.20683 0.79006 -0.34052 0.2047 test 0.81318 0.25501 -0.83275 -0.20684 0.79006 -0.34052 0.20471 Force Force Force Force Force Force Force benchmark -0.69788 0.26307 -0.95207 -0.06549 0.70898 0.12989 -0.00153 test -0.6979 0.26306 -0.95208 -0.06549 0.70899 0.1299 -0.00151 Force Force Force Force Force Force Force benchmark -0.03075 -0.12624 -0.59229 -0.01728 0.29711 0.0809 -0.56377 test -0.03075 -0.12623 -0.59229 -0.01727 0.2971 0.0809 -0.56377 Force Force Force Force Force Force Force benchmark -0.12428 0.32905 0.83712 0.80656 0.16752 -0.68207 -0.35932 test -0.12427 0.32906 0.8371 0.80655 0.16751 -0.68205 -0.35931 Force Force Force Force Force Force Force benchmark 0.82716 -0.08944 0.29452 -0.77722 0.38871 -0.84559 -0.01012 test 0.82715 -0.08943 0.29453 -0.77721 0.38873 -0.84559 -0.01011 Force Force Force Force Force Force Force benchmark 0.64209 0.04438 -0.00841 -0.15115 -0.18685 -0.50849 -0.15649 test 0.6421 0.04436 -0.00843 -0.15116 -0.18686 -0.50849 -0.15649 Force Force Force Force Force Force Force benchmark 0.37058 -0.01949 -0.78876 -0.07831 0.42426 0.83862 0.77693 test 0.37058 -0.01948 -0.78879 -0.07831 0.42427 0.83862 0.77692 Force Force Force Force Force Force Force benchmark 0.06974 -0.514 -0.50211 0.84468 0.17524 0.38117 -0.84498 test 0.06974 -0.514 -0.5021 0.84468 0.17525 0.38118 -0.84497 Force Force Force Force Force Force Force benchmark 0.51465 -0.71012 0.04856 0.54985 -0.04942 -0.01521 -0.27088 test 0.51465 -0.71011 0.04856 0.54986 -0.04943 -0.01521 -0.27088 Force Force Force Force Force Force Force benchmark -0.26121 -0.40908 -0.29416 0.44306 -0.11798 -0.99931 -0.02254 test -0.26121 -0.40909 -0.29417 0.44305 -0.11797 -0.99933 -0.02253 Force Force Force Force Force Force Force benchmark 0.51506 0.80678 0.72264 -0.03893 -0.32621 -0.63176 0.83361 test 0.51503 0.80678 0.72267 -0.03892 -0.3262 -0.63175 0.83364 Force Force Force Force Force Force Force benchmark 0.43764 0.46157 -0.89296 0.63311 -0.54862 0.10593 0.43225 test 0.43763 0.46156 -0.89294 0.63311 -0.54863 0.10593 0.43226 Force Force Force Force Force Force Force benchmark -0.15425 -0.01566 -0.38936 -0.33918 -0.29593 -0.41995 0.51213 test -0.15425 -0.01568 -0.38937 -0.33917 -0.29592 -0.41995 0.51211 Force Force Force Force Force Force Force benchmark -0.21113 -1.17427 0.04638 0.59909 0.73649 0.64692 -0.15512 test -0.21114 -1.17427 0.04639 0.59912 0.7365 0.64694 -0.15514 Force Force Force Force Force Force Force benchmark -0.13593 -0.73524 0.79573 0.69005 0.52582 -0.90253 0.7394 test -0.13594 -0.73526 0.79576 0.69004 0.52583 -0.90252 0.73941 Force Force Force Force Force Force Force benchmark -0.36964 0.15426 0.3038 -0.26463 -0.02206 -0.50221 -0.4131 test -0.36965 0.15425 0.30378 -0.26461 -0.02207 -0.5022 -0.41313 Force Force Force Force Force Force Force benchmark -0.17653 -0.5318 0.56349 -0.29285 -1.29981 0.04638 0.59909 test -0.17654 -0.53178 0.56349 -0.29287 -1.29981 0.04639 0.59912 Force Force Force Force Force Force Force benchmark 0.73649 0.64692 -0.15512 -0.13593 -0.73524 0.79573 0.69005 test 0.7365 0.64694 -0.15514 -0.13594 -0.73526 0.79576 0.69004 Force Force Force Force Force Force Force benchmark 0.52582 -0.90253 0.7394 -0.36964 0.15426 0.3038 -0.26463 test 0.52583 -0.90252 0.73941 -0.36965 0.15425 0.30378 -0.26461 Force Force Force Force Force Force Force benchmark -0.02206 -0.50221 -0.4131 -0.17653 -0.5318 0.56349 -0.29285 test -0.02207 -0.5022 -0.41313 -0.17654 -0.53178 0.56349 -0.29287 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -1.29981 -855.46457838 -855.46354152 -855.46757046 -855.47622098 test -1.29981 -855.46457838 -855.46354152 -855.46757046 -855.47622096 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.48818002 -855.50138032 -855.51339992 -855.52226878 -855.52622905 test -855.48817989 -855.50138008 -855.51339956 -855.52226835 -855.52622862 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.52443485 -855.51725569 -854.776739 -854.663815 -854.563803 test -855.52443453 -855.51725555 -854.776739 -854.663815 -854.563803 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.476096 -854.399845 -854.333871 -854.276694 -854.226819 test -854.476095 -854.399844 -854.333871 -854.276694 -854.226819 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.182222 -854.140969 -854.10155 0.0 1.0 2.0 3.0 4.0 test -854.182223 -854.14097 -854.10155 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.799727 0.903767 test 5.0 6.0 7.0 8.0 0.687839 0.799727 0.903767 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 1.000125 1.088335 1.167509 1.236706 1.29545 test 1.000126 1.088336 1.167509 1.236706 1.295449 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 1.344007 1.383466 1.415706 -101.0726 -855.464578 test 1.344005 1.383465 1.415705 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463542 -855.46757 -855.476221 -855.48818 test -855.463542 -855.46757 -855.476221 -855.48818 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.50138 -855.5134 -855.522269 -855.526229 test -855.50138 -855.5134 -855.522268 -855.526229 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.524435 -855.517256 Si Si Si Si Si test -855.524435 -855.517256 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 773.370221 873.981874 test Si Si Si Si 665.170048 773.370221 873.981788 Temperature Temperature Temperature Temperature Temperature benchmark 967.16441 1052.467525 1129.031806 1195.947777 1252.755776 test 967.164714 1052.468105 1129.032059 1195.947794 1252.755208 Temperature Temperature Temperature Total Total Total Total Total benchmark 1299.712685 1337.871208 1369.048734 4.0 4.0 4.01 3.99 3.99 test 1299.711422 1337.870249 1369.048329 4.0 4.0 4.0 3.99 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.01 -854.776739 -854.663815 -854.563803 -854.476096 test 4.0 4.0 4.01 -854.776739 -854.663815 -854.563803 -854.476095 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.399845 -854.333871 -854.276694 -854.226819 -854.182222 test -854.399844 -854.333871 -854.276694 -854.226819 -854.182223 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.140969 -854.10155 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.14097 -854.10155 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.63 2.63 2.62 2.65 2.65 1.37 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.63 2.63 2.62 2.65 2.65 1.37 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.38 1.35 1.35 test 1.35 1.36 1.36 1.38 1.35 1.35 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-NVE.param .param) 2> test.err.141216.inp=Si8-md-NVE.param >&2 && mv $(basename Si8-md-NVE.param .param).castep test.out.141216.inp=Si8-md-NVE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 test -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.4600958 -855.4646088 -855.47441066 -855.48853866 -855.5054218 test -855.4600958 -855.46460879 -855.47441063 -855.48853866 -855.50542173 Energy Energy Energy Energy Energy benchmark -855.52313839 -855.53975816 -855.55383283 -855.56443823 -855.57100856 test -855.52313832 -855.53975799 -855.55383258 -855.56443791 -855.57100828 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 test -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 Force Force Force Force Force Force Force benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 test 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 Force Force Force Force Force Force Force benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 Force Force Force Force Force Force Force benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23655 test 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23654 Force Force Force Force Force Force Force benchmark -0.17613 0.5088 0.58788 0.37653 -1.06634 0.23511 0.51183 test -0.17612 0.5088 0.58788 0.37653 -1.06634 0.23511 0.51183 Force Force Force Force Force Force Force benchmark -1.05444 -0.14644 -0.37474 -0.14771 -0.99735 -0.13235 0.68757 test -1.05444 -0.14642 -0.37474 -0.14771 -0.99735 -0.13235 0.68757 Force Force Force Force Force Force Force benchmark 0.45545 0.03812 0.39092 0.0711 -0.67382 0.42928 0.03079 test 0.45545 0.03812 0.39092 0.0711 -0.67382 0.42927 0.03078 Force Force Force Force Force Force Force benchmark 0.43056 0.25192 -0.22609 -0.09187 0.58879 0.66012 0.37645 test 0.43056 0.25192 -0.22609 -0.09187 0.58879 0.66011 0.37647 Force Force Force Force Force Force Force benchmark -1.05707 0.16866 0.57857 -0.94602 -0.07797 -0.43834 -0.07804 test -1.05707 0.16868 0.57858 -0.94604 -0.07797 -0.43834 -0.07803 Force Force Force Force Force Force Force benchmark -1.0271 -0.13536 0.7203 0.3861 0.02784 0.311 0.03568 test -1.02711 -0.13536 0.7203 0.38609 0.02783 0.311 0.03568 Force Force Force Force Force Force Force benchmark -0.68418 0.34946 0.0806 0.36688 0.11158 -0.211 -0.00653 test -0.68418 0.34945 0.0806 0.36687 0.11159 -0.211 -0.00655 Force Force Force Force Force Force Force benchmark 0.65598 0.70808 0.35506 -1.01195 0.08413 0.63217 -0.80355 test 0.65598 0.70808 0.35506 -1.01192 0.08413 0.63218 -0.80354 Force Force Force Force Force Force Force benchmark -0.00641 -0.49916 0.00414 -1.02318 -0.12395 0.72726 0.3157 test -0.00642 -0.49917 0.00413 -1.02318 -0.12394 0.72726 0.31569 Force Force Force Force Force Force Force benchmark 0.01852 0.21994 0.00174 -0.6705 0.25634 0.13094 0.29438 test 0.01852 0.21993 0.00175 -0.67048 0.25634 0.13093 0.29438 Force Force Force Force Force Force Force benchmark -0.04816 -0.19073 0.07755 0.70751 0.73138 0.31225 -0.93163 test -0.04818 -0.19071 0.07755 0.70751 0.73137 0.31224 -0.93165 Force Force Force Force Force Force Force benchmark -0.0161 0.67238 -0.63115 0.0663 -0.55693 0.09612 -0.98461 test -0.01609 0.67238 -0.63114 0.0663 -0.55691 0.09612 -0.98462 Force Force Force Force Force Force Force benchmark -0.09873 0.70828 0.2452 0.01093 0.12104 -0.03337 -0.63321 test -0.09873 0.70829 0.2452 0.01094 0.12105 -0.03338 -0.63321 Force Force Force Force Force Force Force benchmark 0.15297 0.18193 0.21575 -0.22314 -0.16456 0.1586 0.74052 test 0.15295 0.18192 0.21574 -0.22313 -0.16457 0.15858 0.74054 Force Force Force Force Force Force Force benchmark 0.73082 0.24991 -0.81948 -0.12758 0.69848 -0.43478 0.13802 test 0.73082 0.24992 -0.81944 -0.12757 0.69849 -0.43478 0.13802 Force Force Force Force Force Force Force benchmark -0.61005 0.19464 -0.91245 -0.06194 0.66428 0.17484 0.00546 test -0.61002 0.19465 -0.91246 -0.06196 0.66426 0.17484 0.00545 Force Force Force Force Force Force Force benchmark 0.01784 -0.07216 -0.57431 0.04295 0.23307 0.13385 -0.40596 test 0.01781 -0.07215 -0.57431 0.04292 0.23305 0.13384 -0.40595 Force Force Force Force Force Force Force benchmark -0.13185 0.23546 0.75232 0.70798 0.17174 -0.68068 -0.24404 test -0.13186 0.23546 0.7523 0.70798 0.17174 -0.68068 -0.24405 Force Force Force Force Force Force Force benchmark 0.70907 -0.22184 0.20648 -0.65579 0.29594 -0.80938 -0.01712 test 0.70906 -0.22184 0.20647 -0.6558 0.29593 -0.80937 -0.01712 Force Force Force Force Force Force Force benchmark 0.59694 0.10395 0.00198 -0.08645 -0.11611 -0.49697 -0.06955 test 0.59694 0.10396 0.00198 -0.08645 -0.11611 -0.49697 -0.06953 Force Force Force Force Force Force Force benchmark 0.28297 0.05164 -0.58666 -0.09445 0.30549 0.73727 0.66224 test 0.28298 0.05165 -0.58666 -0.09447 0.30549 0.73727 0.66223 Force Force Force Force Force Force Force benchmark 0.08031 -0.5237 -0.36047 0.69962 -0.00258 0.26686 -0.6924 test 0.08031 -0.52369 -0.36047 0.69961 -0.00257 0.26685 -0.69241 Force Force Force Force Force Force Force benchmark 0.39266 -0.66987 0.03355 0.50784 0.02938 -0.0011 -0.1831 test 0.39266 -0.66986 0.03356 0.50785 0.02939 -0.00111 -0.18311 Force Force Force Force Force Force Force benchmark -0.16081 -0.39549 -0.18171 0.32712 -0.02998 -0.74669 -0.04861 test -0.1608 -0.39549 -0.18171 0.32713 -0.02996 -0.74669 -0.04862 Force Force Force Force Force Force Force benchmark 0.37202 0.69825 0.59924 -0.01471 -0.35312 -0.46419 0.67102 test 0.37203 0.69826 0.59923 -0.01471 -0.35312 -0.4642 0.67101 Force Force Force Force Force Force Force benchmark 0.21719 0.3207 -0.71199 0.4853 -0.51616 0.08365 0.4018 test 0.2172 0.32071 -0.712 0.48531 -0.51615 0.08366 0.4018 Force Force Force Force Force Force Force benchmark -0.0475 -0.00303 -0.2795 -0.20985 -0.29287 -0.28541 0.36637 test -0.04749 -0.00302 -0.27952 -0.20985 -0.29288 -0.28542 0.36638 Force Force Force Force Force Force Force benchmark -0.1041 -0.88451 0.00335 0.43314 0.64342 0.51902 -0.10163 test -0.10409 -0.88451 0.00335 0.43312 0.64343 0.51903 -0.10163 Force Force Force Force Force Force Force benchmark -0.17496 -0.53751 0.61878 0.42675 0.36178 -0.71293 0.56685 test -0.17498 -0.53752 0.61879 0.42672 0.36177 -0.71294 0.56685 Force Force Force Force Force Force Force benchmark -0.3485 0.12601 0.27994 -0.13052 -0.00673 -0.37043 -0.26321 test -0.3485 0.12601 0.27995 -0.13052 -0.00672 -0.37042 -0.2632 Force Force Force Force Force Force Force benchmark -0.18776 -0.37826 0.39559 -0.16889 -0.9933 0.00335 0.43314 test -0.18776 -0.37826 0.39559 -0.16888 -0.99329 0.00335 0.43312 Force Force Force Force Force Force Force benchmark 0.64342 0.51902 -0.10163 -0.17496 -0.53751 0.61878 0.42675 test 0.64343 0.51903 -0.10163 -0.17498 -0.53752 0.61879 0.42672 Force Force Force Force Force Force Force benchmark 0.36178 -0.71293 0.56685 -0.3485 0.12601 0.27994 -0.13052 test 0.36177 -0.71294 0.56685 -0.3485 0.12601 0.27995 -0.13052 Force Force Force Force Force Force Force benchmark -0.00673 -0.37043 -0.26321 -0.18776 -0.37826 0.39559 -0.16889 test -0.00672 -0.37042 -0.2632 -0.18776 -0.37826 0.39559 -0.16888 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -0.9933 -855.46457838 -855.46354152 -855.46789801 -855.47742285 test -0.99329 -855.46457838 -855.46354152 -855.46789801 -855.47742283 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.49119745 -855.50771177 -855.52510891 -855.54151196 -855.55551684 test -855.49119744 -855.5077117 -855.52510883 -855.54151179 -855.55551659 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.56618397 -855.57293669 -854.776739 -854.778319 -854.781417 test -855.56618366 -855.57293642 -854.776739 -854.778319 -854.781417 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.78594 -854.791743 -854.798628 -854.806332 -854.814539 test -854.78594 -854.791743 -854.798628 -854.806332 -854.814538 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.82306 -854.831673 -854.83988 0.0 1.0 2.0 3.0 4.0 test -854.82306 -854.831673 -854.839879 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 test 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.691483 0.699454 0.709084 0.718776 0.726973 test 0.691483 0.699454 0.709084 0.718777 0.726973 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 0.732457 0.734511 0.733057 -101.0726 -855.464578 test 0.732457 0.73451 0.733057 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463542 -855.467898 -855.477423 -855.491197 test -855.463542 -855.467898 -855.477423 -855.491197 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.507712 -855.525109 -855.541512 -855.555517 test -855.507712 -855.525109 -855.541512 -855.555517 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.566184 -855.572937 Si Si Si Si Si test -855.566184 -855.572936 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 662.639724 663.856711 test Si Si Si Si 665.170048 662.639724 663.856633 Temperature Temperature Temperature Temperature Temperature benchmark 668.694238 676.402351 685.714658 695.087951 703.014564 test 668.694199 676.402409 685.71464 695.088042 703.014715 Temperature Temperature Temperature Total Total Total Total Total benchmark 708.317507 710.303497 708.897856 4.0 4.0 4.0 4.0 3.99 test 708.317614 710.303292 708.897819 4.0 4.0 4.0 4.0 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.78594 test 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.78594 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.791743 -854.798628 -854.806332 -854.814539 -854.82306 test -854.791743 -854.798628 -854.806332 -854.814538 -854.82306 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.831673 -854.83988 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.831673 -854.839879 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.37 1.35 1.36 test 1.35 1.36 1.36 1.37 1.35 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-NVE-extrap2.param .param) 2> test.err.141216.inp=Si8-md-NVE-extrap2.param >&2 && mv $(basename Si8-md-NVE-extrap2.param .param).castep test.out.141216.inp=Si8-md-NVE-extrap2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVE-extrap2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE-extrap2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 -855.46111436 test -0.0 0.0 -0.0 0.01 0.01 0.0 -0.0 -0.0 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.4600958 -855.4646088 -855.47441085 -855.48853764 -855.50541862 test -855.4600958 -855.46460879 -855.47441087 -855.48853743 -855.50541836 Energy Energy Energy Energy Energy benchmark -855.52313368 -855.53975348 -855.55383115 -855.56444347 -855.5710234 test -855.52313312 -855.53975247 -855.55382949 -855.56444073 -855.57101913 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 test -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 Force Force Force Force Force Force Force benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 test 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 Force Force Force Force Force Force Force benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 Force Force Force Force Force Force Force benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23655 test 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23654 Force Force Force Force Force Force Force benchmark -0.17613 0.5088 0.58788 0.37653 -1.06634 0.23511 0.51183 test -0.17612 0.5088 0.58788 0.37653 -1.06634 0.23511 0.51183 Force Force Force Force Force Force Force benchmark -1.05444 -0.14644 -0.37474 -0.14771 -0.99735 -0.13235 0.68757 test -1.05444 -0.14642 -0.37474 -0.14771 -0.99735 -0.13235 0.68757 Force Force Force Force Force Force Force benchmark 0.45545 0.03812 0.39092 0.0711 -0.67382 0.42928 0.03079 test 0.45545 0.03812 0.39092 0.0711 -0.67382 0.42927 0.03078 Force Force Force Force Force Force Force benchmark 0.43056 0.25192 -0.22601 -0.09171 0.58879 0.66012 0.37636 test 0.43056 0.25192 -0.22601 -0.0917 0.5888 0.66009 0.37634 Force Force Force Force Force Force Force benchmark -1.05694 0.1684 0.57854 -0.94571 -0.07785 -0.43838 -0.07782 test -1.05695 0.16842 0.57853 -0.9457 -0.07783 -0.43838 -0.07782 Force Force Force Force Force Force Force benchmark -1.02692 -0.13528 0.72017 0.38598 0.02781 0.31089 0.03565 test -1.02693 -0.13527 0.72013 0.38599 0.02784 0.31091 0.03566 Force Force Force Force Force Force Force benchmark -0.68403 0.34933 0.08063 0.3667 0.11128 -0.21089 -0.00637 test -0.68404 0.3493 0.08061 0.36668 0.11133 -0.21088 -0.00641 Force Force Force Force Force Force Force benchmark 0.65595 0.708 0.3549 -1.01178 0.08385 0.63211 -0.80321 test 0.65593 0.70796 0.35494 -1.01179 0.08396 0.6321 -0.8033 Force Force Force Force Force Force Force benchmark -0.0063 -0.4992 0.00438 -1.02294 -0.12384 0.72708 0.31561 test -0.00634 -0.49913 0.00432 -1.02293 -0.12385 0.7271 0.31558 Force Force Force Force Force Force Force benchmark 0.01852 0.21982 0.00176 -0.67035 0.25621 0.13091 0.29423 test 0.01849 0.21985 0.00176 -0.67036 0.25626 0.13089 0.29421 Force Force Force Force Force Force Force benchmark -0.04844 -0.19059 0.0777 0.7074 0.73124 0.31208 -0.9315 test -0.04836 -0.19063 0.07769 0.70739 0.73125 0.31205 -0.93149 Force Force Force Force Force Force Force benchmark -0.0163 0.6723 -0.6309 0.0664 -0.55686 0.09628 -0.98439 test -0.01634 0.67229 -0.63085 0.06639 -0.55689 0.09628 -0.98435 Force Force Force Force Force Force Force benchmark -0.09867 0.70808 0.24516 0.01094 0.12103 -0.03339 -0.63307 test -0.09862 0.70813 0.24516 0.01095 0.12096 -0.03337 -0.63306 Force Force Force Force Force Force Force benchmark 0.15288 0.18187 0.21559 -0.22326 -0.16445 0.15873 0.74042 test 0.15292 0.18191 0.2156 -0.22333 -0.16446 0.15876 0.74038 Force Force Force Force Force Force Force benchmark 0.73071 0.2498 -0.81926 -0.12772 0.69837 -0.43448 0.13809 test 0.73069 0.24972 -0.81928 -0.12775 0.69838 -0.43447 0.13811 Force Force Force Force Force Force Force benchmark -0.61002 0.19488 -0.91218 -0.06187 0.66406 0.17472 0.00543 test -0.61006 0.19486 -0.91217 -0.06182 0.66407 0.17476 0.00546 Force Force Force Force Force Force Force benchmark 0.01773 -0.07218 -0.57415 0.04284 0.23301 0.1337 -0.40618 test 0.01772 -0.0722 -0.57417 0.04288 0.23302 0.13373 -0.40616 Force Force Force Force Force Force Force benchmark -0.13172 0.23568 0.75206 0.70786 0.17159 -0.68057 -0.2442 test -0.13176 0.23555 0.75211 0.70786 0.17162 -0.68057 -0.24413 Force Force Force Force Force Force Force benchmark 0.70894 -0.22145 0.20657 -0.65577 0.29616 -0.80908 -0.01706 test 0.70894 -0.2217 0.20648 -0.65573 0.296 -0.80914 -0.01704 Force Force Force Force Force Force Force benchmark 0.59675 0.10379 0.0019 -0.08665 -0.11611 -0.49677 -0.06959 test 0.59679 0.10388 0.00196 -0.08648 -0.1161 -0.49685 -0.06949 Force Force Force Force Force Force Force benchmark 0.28291 0.05149 -0.58671 -0.09438 0.30554 0.73703 0.6621 test 0.2829 0.05155 -0.58666 -0.09438 0.30554 0.73706 0.66213 Force Force Force Force Force Force Force benchmark 0.08025 -0.52364 -0.36045 0.69948 -0.00251 0.26678 -0.69233 test 0.08026 -0.52365 -0.36043 0.69946 -0.00255 0.26678 -0.69238 Force Force Force Force Force Force Force benchmark 0.39263 -0.66969 0.03364 0.50776 0.02937 -0.00113 -0.18313 test 0.39265 -0.66972 0.03362 0.50776 0.02937 -0.0011 -0.18313 Force Force Force Force Force Force Force benchmark -0.16077 -0.39551 -0.18154 0.32705 -0.02994 -0.7466 -0.04853 test -0.16079 -0.39547 -0.18152 0.32705 -0.02994 -0.74663 -0.04851 Force Force Force Force Force Force Force benchmark 0.37203 0.6981 0.59911 -0.01469 -0.35312 -0.46405 0.67085 test 0.37201 0.69811 0.59915 -0.01469 -0.35314 -0.46404 0.67089 Force Force Force Force Force Force Force benchmark 0.2171 0.32057 -0.71189 0.48518 -0.51604 0.08369 0.40175 test 0.21708 0.32058 -0.71189 0.48519 -0.51609 0.08366 0.40178 Force Force Force Force Force Force Force benchmark -0.04747 -0.00304 -0.27949 -0.20983 -0.29295 -0.28521 0.36625 test -0.04751 -0.00303 -0.27949 -0.20983 -0.29294 -0.2852 0.36624 Force Force Force Force Force Force Force benchmark -0.104 -0.88431 0.00343 0.43309 0.64323 0.51895 -0.10157 test -0.10401 -0.88433 0.00344 0.43312 0.64328 0.51895 -0.10163 Force Force Force Force Force Force Force benchmark -0.17503 -0.53733 0.61866 0.42657 0.36164 -0.71284 0.56667 test -0.175 -0.53738 0.61867 0.42663 0.36166 -0.7128 0.5667 Force Force Force Force Force Force Force benchmark -0.34848 0.12603 0.27997 -0.13052 -0.00674 -0.37036 -0.26318 test -0.34846 0.12599 0.2799 -0.13052 -0.00671 -0.37039 -0.26317 Force Force Force Force Force Force Force benchmark -0.18788 -0.37798 0.39549 -0.16876 -0.99306 0.00343 0.43309 test -0.18785 -0.37806 0.39548 -0.16879 -0.99305 0.00344 0.43312 Force Force Force Force Force Force Force benchmark 0.64323 0.51895 -0.10157 -0.17503 -0.53733 0.61866 0.42657 test 0.64328 0.51895 -0.10163 -0.175 -0.53738 0.61867 0.42663 Force Force Force Force Force Force Force benchmark 0.36164 -0.71284 0.56667 -0.34848 0.12603 0.27997 -0.13052 test 0.36166 -0.7128 0.5667 -0.34846 0.12599 0.2799 -0.13052 Force Force Force Force Force Force Force benchmark -0.00674 -0.37036 -0.26318 -0.18788 -0.37798 0.39549 -0.16876 test -0.00671 -0.37039 -0.26317 -0.18785 -0.37806 0.39548 -0.16879 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -0.99306 -855.46457838 -855.46354152 -855.46789801 -855.4774228 test -0.99305 -855.46457838 -855.46354152 -855.46789801 -855.47742279 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.49119605 -855.50770839 -855.525104 -855.54150717 -855.55551506 test -855.49119596 -855.50770814 -855.52510345 -855.54150618 -855.5555134 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.56618878 -855.57295104 -854.776739 -854.778319 -854.781417 test -855.56618605 -855.57294688 -854.776739 -854.778319 -854.781417 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.785945 -854.79176 -854.798655 -854.806373 -854.814596 test -854.785945 -854.791758 -854.798652 -854.806371 -854.81459 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.823133 -854.831755 -854.839969 0.0 1.0 2.0 3.0 4.0 test -854.823122 -854.831744 -854.839957 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 test 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.691478 0.699436 0.709053 0.718731 0.726911 test 0.691478 0.699438 0.709056 0.718733 0.726916 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 0.732382 0.734433 0.732982 -101.0726 -855.464578 test 0.732391 0.734442 0.73299 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463542 -855.467898 -855.477423 -855.491196 test -855.463542 -855.467898 -855.477423 -855.491196 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.507708 -855.525104 -855.541507 -855.555515 test -855.507708 -855.525103 -855.541506 -855.555513 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.566189 -855.572951 Si Si Si Si Si test -855.566186 -855.572947 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 662.639724 663.856711 test Si Si Si Si 665.170048 662.639724 663.856633 Temperature Temperature Temperature Temperature Temperature benchmark 668.689297 676.385293 685.684886 695.044309 702.954137 test 668.689351 676.3871 685.687494 695.045843 702.958982 Temperature Temperature Temperature Total Total Total Total Total benchmark 708.245506 710.228803 708.824997 4.0 4.0 4.0 4.0 4.0 test 708.254052 710.237632 708.832946 4.0 4.0 4.0 3.99 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785945 test 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785945 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.79176 -854.798655 -854.806373 -854.814596 -854.823133 test -854.791758 -854.798652 -854.806371 -854.81459 -854.823122 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.831755 -854.839969 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.831744 -854.839957 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.63 2.64 2.62 2.65 2.65 1.36 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.37 1.35 1.36 test 1.35 1.36 1.36 1.37 1.35 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-NPT.param .param) 2> test.err.141216.inp=Si8-md-NPT.param >&2 && mv $(basename Si8-md-NPT.param .param).castep test.out.141216.inp=Si8-md-NPT.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NPT.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NPT.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.01 0.0 -0.0 0.0 0.01 -0.0 -0.0 -0.0 -855.25110395 test -0.01 0.0 -0.0 0.0 0.01 -0.0 -0.0 -0.0 -855.25110395 Energy Energy Energy Energy Energy benchmark -855.37198176 -855.46111473 -855.52166954 -855.54078729 -855.44523839 test -855.37198176 -855.46111473 -855.52166954 -855.54078729 -855.44523701 Energy Energy Energy Energy Energy benchmark -855.40998288 -855.50255664 -855.56546012 -855.54368375 -855.52439413 test -855.40998052 -855.50255535 -855.56546043 -855.54368438 -855.5243949 Energy Energy Enthalpy Enthalpy Enthalpy benchmark -855.51681617 -855.47847654 -854.785225 -854.906371 -854.61702 test -855.5168169 -855.47847612 -854.785225 -854.906371 -854.61702 Enthalpy Enthalpy Enthalpy Enthalpy Enthalpy benchmark -854.069726 -853.62837 -853.265893 -853.183121 -853.573727 test -854.069725 -853.628369 -853.265893 -853.18312 -853.573726 Enthalpy Enthalpy Enthalpy Force Force Force benchmark -854.271673 -854.644678 -854.563514 -0.24418 -0.33042 0.32253 test -854.271673 -854.644678 -854.563514 -0.24418 -0.33042 0.32253 Force Force Force Force Force Force Force benchmark 0.37922 0.32243 -0.98582 0.31348 0.33991 -1.16067 -0.26756 test 0.37922 0.32243 -0.98582 0.31348 0.33991 -1.16067 -0.26756 Force Force Force Force Force Force Force benchmark -0.23552 -0.24203 -0.84915 -0.08912 0.5506 0.584 0.0575 test -0.23552 -0.24203 -0.84915 -0.08912 0.5506 0.584 0.0575 Force Force Force Force Force Force Force benchmark 0.5058 0.1543 -0.58674 0.53935 -0.07011 0.52196 0.47025 test 0.5058 0.1543 -0.58674 0.53935 -0.07011 0.52196 0.47025 Force Force Force Force Force Force Force benchmark -0.22686 -0.24215 0.39575 0.46219 0.33804 -1.01194 0.26666 test -0.22686 -0.24215 0.39575 0.46219 0.33804 -1.01194 0.26666 Force Force Force Force Force Force Force benchmark 0.40922 -1.08748 -0.20117 -0.28277 -0.18724 -0.89699 -0.11068 test 0.40922 -1.08748 -0.20117 -0.28277 -0.18724 -0.89699 -0.11068 Force Force Force Force Force Force Force benchmark 0.6036 0.51126 0.04141 0.44316 0.10988 -0.61919 0.48163 test 0.6036 0.51126 0.04141 0.44316 0.10988 -0.61919 0.48163 Force Force Force Force Force Force Force benchmark -0.02497 0.46613 0.36253 -0.17916 -0.1273 0.44002 0.50622 test -0.02497 0.46613 0.36253 -0.17916 -0.1273 0.44002 0.50622 Force Force Force Force Force Force Force benchmark 0.31846 -0.97925 0.1981 0.44258 -0.93424 -0.11243 -0.30496 test 0.31846 -0.97925 0.19809 0.44258 -0.93424 -0.11243 -0.30496 Force Force Force Force Force Force Force benchmark -0.09727 -0.88348 -0.11328 0.60505 0.40728 0.01546 0.34693 test -0.09727 -0.88348 -0.11328 0.60506 0.40727 0.01546 0.34693 Force Force Force Force Force Force Force benchmark 0.06127 -0.61512 0.39589 0.00221 0.38416 0.22287 -0.13498 test 0.06126 -0.61512 0.39589 0.00221 0.38416 0.22287 -0.13499 Force Force Force Force Force Force Force benchmark -0.00117 0.49794 0.5445 0.29554 -0.9233 0.11156 0.48606 test -0.00117 0.49794 0.5445 0.29554 -0.92331 0.11156 0.48606 Force Force Force Force Force Force Force benchmark -0.74889 -0.02462 -0.33876 0.01367 -0.86145 -0.11029 0.58891 test -0.7489 -0.02462 -0.33876 0.01367 -0.86145 -0.11029 0.58891 Force Force Force Force Force Force Force benchmark 0.3089 -0.01306 0.23053 0.01522 -0.61346 0.2921 0.04088 test 0.3089 -0.01306 0.23054 0.01521 -0.61346 0.2921 0.04088 Force Force Force Force Force Force Force benchmark 0.29515 0.04905 -0.10972 0.10936 0.57663 0.60589 0.27644 test 0.29515 0.04905 -0.10972 0.10937 0.57662 0.6059 0.27644 Force Force Force Force Force Force Force benchmark -0.87701 0.0169 0.55277 -0.57489 0.059 -0.41719 0.12069 test -0.87701 0.0169 0.55277 -0.57489 0.059 -0.41719 0.12069 Force Force Force Force Force Force Force benchmark -0.86638 -0.09918 0.59307 0.22738 -0.02565 0.12016 -0.03587 test -0.86638 -0.09918 0.59306 0.22738 -0.02564 0.12016 -0.03587 Force Force Force Force Force Force Force benchmark -0.6186 0.1913 0.10278 0.22204 -0.14995 -0.10454 0.22346 test -0.6186 0.1913 0.10278 0.22204 -0.14995 -0.10454 0.22346 Force Force Force Force Force Force Force benchmark 0.69342 0.7069 0.26756 -0.8351 -0.10817 0.67255 -0.38811 test 0.69342 0.70691 0.26756 -0.8351 -0.10817 0.67256 -0.38811 Force Force Force Force Force Force Force benchmark 0.15556 -0.54838 0.23706 -0.90137 -0.08807 0.62423 0.15125 test 0.15555 -0.5484 0.23705 -0.90135 -0.08805 0.62424 0.15125 Force Force Force Force Force Force Force benchmark -0.03263 0.00688 -0.10204 -0.63019 0.06948 0.20241 0.1357 test -0.03262 0.00688 -0.10204 -0.6302 0.06949 0.2024 0.13569 Force Force Force Force Force Force Force benchmark -0.40785 -0.10867 0.33947 0.81904 0.82773 0.23407 -0.78369 test -0.40786 -0.10867 0.33947 0.81905 0.82773 0.23407 -0.78369 Force Force Force Force Force Force Force benchmark -0.2914 0.82255 -0.15963 0.27951 -0.73854 0.36614 -0.92051 test -0.29139 0.82255 -0.15964 0.2795 -0.73853 0.36614 -0.92052 Force Force Force Force Force Force Force benchmark -0.05862 0.67182 0.06458 -0.02777 -0.10477 -0.19352 -0.59887 test -0.05862 0.67183 0.06459 -0.02776 -0.10477 -0.19351 -0.59887 Force Force Force Force Force Force Force benchmark -0.0834 0.34227 0.0277 -0.72551 -0.10336 0.45659 0.9178 test -0.0834 0.34227 0.02769 -0.72552 -0.10337 0.45659 0.9178 Force Force Force Force Force Force Force benchmark 0.91217 0.17156 -0.67861 -0.50351 0.95849 0.11582 0.41084 test 0.91217 0.17156 -0.67861 -0.50351 0.95849 0.11583 0.41084 Force Force Force Force Force Force Force benchmark -0.91894 0.51598 -0.89029 -0.01089 0.67215 -0.03044 -0.02632 test -0.91894 0.51598 -0.89029 -0.01089 0.67214 -0.03044 -0.02633 Force Force Force Force Force Force Force benchmark -0.23991 -0.28976 -0.53252 -0.26786 0.49436 -0.09797 -1.03537 test -0.23991 -0.28977 -0.53252 -0.26786 0.49436 -0.09797 -1.03537 Force Force Force Force Force Force Force benchmark -0.06336 0.55582 0.94726 0.92318 0.09486 -0.54251 -0.64862 test -0.06336 0.55582 0.94727 0.92318 0.09486 -0.5425 -0.64862 Force Force Force Force Force Force Force benchmark 1.0172 0.36627 0.51208 -1.01248 0.63836 -0.80739 0.03233 test 1.0172 0.36627 0.51208 -1.01248 0.63836 -0.8074 0.03233 Force Force Force Force Force Force Force benchmark 0.60802 -0.13224 -0.03291 -0.35796 -0.38056 -0.45332 -0.40695 test 0.60802 -0.13223 -0.03291 -0.35796 -0.38056 -0.45331 -0.40695 Force Force Force Force Force Force Force benchmark 0.59691 -0.20151 -1.25249 -0.01116 0.6264 0.89687 0.87349 test 0.59692 -0.20151 -1.2525 -0.01117 0.62639 0.89685 0.87351 Force Force Force Force Force Force Force benchmark 0.01548 -0.42063 -0.72043 0.99452 0.54678 0.56261 -1.02814 test 0.01549 -0.42063 -0.72044 0.99452 0.54678 0.5626 -1.02814 Force Force Force Force Force Force Force benchmark 0.71606 -0.69207 0.07272 0.50933 -0.21296 -0.04625 -0.434 test 0.71606 -0.69207 0.07274 0.50932 -0.21297 -0.04626 -0.43399 Force Force Force Force Force Force Force benchmark -0.43482 -0.3843 -0.47319 0.63534 -0.25044 -1.34122 0.03466 test -0.43479 -0.38428 -0.47319 0.63533 -0.25045 -1.3412 0.03465 Force Force Force Force Force Force Force benchmark 0.67738 0.81856 0.79851 -0.05369 -0.29767 -0.74809 0.93438 test 0.67738 0.81856 0.79851 -0.05369 -0.29768 -0.74809 0.93437 Force Force Force Force Force Force Force benchmark 0.68236 0.57755 -0.99801 0.76867 -0.5646 0.09841 0.4023 test 0.68235 0.57756 -0.998 0.76868 -0.56459 0.09841 0.40229 Force Force Force Force Force Force Force benchmark -0.27362 -0.06339 -0.49523 -0.4685 -0.32726 -0.51078 0.64409 test -0.27363 -0.0634 -0.49523 -0.4685 -0.32724 -0.51079 0.64409 Force Force Force Force Force Force Force benchmark -0.26782 -1.3682 0.03466 0.67738 0.81856 0.79851 -0.05369 test -0.26782 -1.36819 0.03465 0.67738 0.81856 0.79851 -0.05369 Force Force Force Force Force Force Force benchmark -0.29767 -0.74809 0.93438 0.68236 0.57755 -0.99801 0.76867 test -0.29768 -0.74809 0.93437 0.68235 0.57756 -0.998 0.76868 Force Force Force Force Force Force Force benchmark -0.5646 0.09841 0.4023 -0.27362 -0.06339 -0.49523 -0.4685 test -0.56459 0.09841 0.40229 -0.27363 -0.0634 -0.49523 -0.4685 Force Force Force Force Force FreeEnergy benchmark -0.32726 -0.51078 0.64409 -0.26782 -1.3682 -855.25429902 test -0.32724 -0.51079 0.64409 -0.26782 -1.36819 -855.25429902 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.37539396 -855.46457833 -855.52459154 -855.54281491 -855.44668152 test -855.37539396 -855.46457833 -855.52459154 -855.5428149 -855.44668016 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.41117363 -855.50373347 -855.56681459 -855.54542956 -855.52635381 test -855.41117127 -855.50373218 -855.5668149 -855.54543018 -855.52635458 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.51870501 -855.48029383 -854.380211 -854.367307 -854.358399 test -855.51870578 -855.48029341 -854.380211 -854.367307 -854.358399 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.356258 -854.192582 -854.220763 -854.239063 -854.261147 test -854.356257 -854.192581 -854.220762 -854.239062 -854.261146 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.252362 -854.254903 -854.269796 0.0 1.0 2.0 3.0 4.0 test -854.252361 -854.254902 -854.269794 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.618935 0.921983 test 5.0 6.0 7.0 8.0 0.687839 0.618935 0.921983 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 1.380173 1.788056 2.228485 2.377854 1.970878 test 1.380173 1.788056 2.228484 2.377855 1.970879 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 1.252247 0.872496 0.919088 -101.0726 -855.473064 test 1.252248 0.872496 0.919089 -101.0726 -855.473064 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.525306 -855.539003 -855.449899 -855.416426 test -855.525306 -855.539003 -855.449898 -855.416425 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.494378 -855.560975 -855.544605 -855.52392 test -855.494377 -855.560976 -855.544605 -855.52392 PotentialEnergy PotentialEnergy Pressure Pressure Pressure benchmark -855.517174 -855.482603 4.317695 2.549076 -0.595873 test -855.517175 -855.482603 4.317695 2.549076 -0.595848 Pressure Pressure Pressure Pressure Pressure Pressure Pressure benchmark -2.762315 -3.126823 -1.645898 0.761473 2.389534 1.955131 0.250983 test -2.762325 -3.126846 -1.64592 0.761476 2.38956 1.955168 0.250993 Pressure Pseudo Species Species Species Species Species Species benchmark -1.275175 Si Si Si Si Si Si Si test -1.275195 Si Si Si Si Si Si Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 test Si Si 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 Stress Stress Stress Stress Stress Stress Stress benchmark 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 test 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 test 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 test 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 Stress Stress Stress Stress Stress Stress Stress benchmark -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 test -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 Stress Stress Stress Stress Stress Stress Stress benchmark 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 test 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 Stress Stress Stress Stress Stress Stress Stress benchmark -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 test -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 Stress Stress Stress Stress Stress Stress Stress benchmark 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 test 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 test 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 test 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 Stress Stress Stress Temperature Temperature Temperature benchmark -6.07047 4.82612 -7.54584 665.170048 598.536811 891.597315 test -6.07047 4.82612 -7.54584 665.170048 598.536811 891.59723 Temperature Temperature Temperature Temperature Temperature benchmark 1334.687019 1729.127581 2155.040994 2299.488095 1905.924265 test 1334.686653 1729.127092 2155.040787 2299.488827 1905.925269 Temperature Temperature Temperature Total Total Total Total Total benchmark 1210.977313 843.741338 888.798262 4.01 4.0 4.0 4.0 3.99 test 1210.977749 843.741793 888.798829 4.01 4.0 4.0 4.0 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.0 -854.785225 -854.906371 -854.61702 -854.069726 test 4.0 4.0 4.0 -854.785225 -854.906371 -854.61702 -854.069725 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -853.62837 -853.265893 -853.183121 -853.573727 -854.271673 test -853.628369 -853.265893 -853.18312 -853.573726 -854.271673 TotalEnergy TotalEnergy d d d d d d d d dEtot/dlogE benchmark -854.644678 -854.563514 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335215 test -854.644678 -854.563514 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335215 f f f f f f f f p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.61 2.6 2.63 2.6 2.6 2.59 2.62 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.61 2.6 2.63 2.6 2.6 2.59 2.62 p s s s s s s s s benchmark 2.62 1.4 1.39 1.38 1.39 1.39 1.41 1.38 1.38 test 2.62 1.4 1.39 1.38 1.39 1.39 1.41 1.38 1.38 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-NVT.param .param) 2> test.err.141216.inp=Si8-md-NVT.param >&2 && mv $(basename Si8-md-NVT.param .param).castep test.out.141216.inp=Si8-md-NVT.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVT.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVT.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.01 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 test -0.0 0.01 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.46047067 -855.46559403 -855.47655272 -855.48884774 -855.49653445 test -855.46047067 -855.46559402 -855.47655276 -855.48884794 -855.49653466 Energy Energy Energy Energy Energy benchmark -855.49417301 -855.48029609 -855.46228474 -855.44903088 -855.44349602 test -855.49417323 -855.48029626 -855.46228492 -855.44903104 -855.44349615 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24241 -0.26028 0.41341 0.4862 test -0.07004 0.52196 0.47033 -0.24241 -0.26028 0.41341 0.4862 Force Force Force Force Force Force Force benchmark 0.35474 -1.03716 0.28425 0.42647 -1.12718 -0.21317 -0.30346 test 0.35474 -1.03716 0.28425 0.42647 -1.12718 -0.21317 -0.30346 Force Force Force Force Force Force Force benchmark -0.20461 -0.93072 -0.11416 0.62509 0.52517 0.04882 0.45877 test -0.20461 -0.93072 -0.11416 0.62509 0.52517 0.04882 0.45877 Force Force Force Force Force Force Force benchmark 0.11285 -0.63686 0.49531 -0.02217 0.48474 0.37637 -0.23596 test 0.11285 -0.63686 0.49531 -0.02217 0.48474 0.37637 -0.23595 Force Force Force Force Force Force Force benchmark -0.17676 0.50643 0.58378 0.37408 -1.06153 0.23439 0.50842 test -0.17675 0.50643 0.58377 0.37408 -1.06155 0.2344 0.50842 Force Force Force Force Force Force Force benchmark -1.05169 -0.14697 -0.37272 -0.14729 -0.99263 -0.13086 0.68371 test -1.0517 -0.14697 -0.37272 -0.14727 -0.99263 -0.13086 0.68373 Force Force Force Force Force Force Force benchmark 0.4555 0.03813 0.38989 0.07236 -0.67036 0.42808 0.02951 test 0.4555 0.03813 0.3899 0.07237 -0.67036 0.42809 0.0295 Force Force Force Force Force Force Force benchmark 0.43007 0.25239 -0.22304 -0.06436 0.61491 0.6844 0.37721 test 0.43007 0.25237 -0.22305 -0.06436 0.6149 0.68441 0.37722 Force Force Force Force Force Force Force benchmark -1.05467 0.14611 0.60178 -0.90989 -0.05515 -0.46007 -0.05471 test -1.05468 0.14612 0.60178 -0.9099 -0.05514 -0.46007 -0.05473 Force Force Force Force Force Force Force benchmark -1.03796 -0.13682 0.73164 0.36437 0.02453 0.28531 0.02359 test -1.03798 -0.13682 0.73164 0.36437 0.02454 0.28532 0.02359 Force Force Force Force Force Force Force benchmark -0.68807 0.32367 0.09767 0.3458 0.06376 -0.20381 0.06631 test -0.68808 0.32368 0.09767 0.3458 0.06376 -0.20379 0.06631 Force Force Force Force Force Force Force benchmark 0.72526 0.77541 0.35707 -1.00782 0.01648 0.70221 -0.7031 test 0.72526 0.7754 0.35708 -1.00781 0.01646 0.7022 -0.70309 Force Force Force Force Force Force Force benchmark 0.05695 -0.56487 0.07014 -1.05462 -0.12655 0.75943 0.2629 test 0.05694 -0.56489 0.07014 -1.0546 -0.12656 0.75943 0.26291 Force Force Force Force Force Force Force benchmark 0.01088 0.15516 -0.03573 -0.68299 0.18929 0.18242 0.23794 test 0.01089 0.15516 -0.03572 -0.68298 0.1893 0.1824 0.23793 Force Force Force Force Force Force Force benchmark -0.18837 -0.17714 0.20788 0.82634 0.85023 0.3077 -0.9157 test -0.18838 -0.17714 0.20789 0.82634 0.85023 0.3077 -0.9157 Force Force Force Force Force Force Force benchmark -0.15692 0.80767 -0.43531 0.18469 -0.69006 0.22365 -1.02857 test -0.15692 0.80766 -0.43532 0.18469 -0.69006 0.22364 -1.02858 Force Force Force Force Force Force Force benchmark -0.09818 0.76052 0.15636 -0.00136 0.01131 -0.1136 -0.64472 test -0.09818 0.76052 0.15636 -0.00136 0.01131 -0.1136 -0.64472 Force Force Force Force Force Force Force benchmark 0.02884 0.28496 0.11107 -0.49964 -0.14315 0.35027 0.90348 test 0.02885 0.28497 0.11108 -0.49964 -0.14314 0.35028 0.90348 Force Force Force Force Force Force Force benchmark 0.90177 0.22953 -0.77932 -0.3627 0.91045 -0.12693 0.31955 test 0.90178 0.22953 -0.7793 -0.3627 0.91045 -0.12692 0.31955 Force Force Force Force Force Force Force benchmark -0.82849 0.39312 -0.959 -0.0479 0.72796 0.04632 -0.01339 test -0.82849 0.39313 -0.959 -0.04789 0.72796 0.04632 -0.0134 Force Force Force Force Force Force Force benchmark -0.13977 -0.20399 -0.57415 -0.15215 0.40119 -0.02633 -0.82639 test -0.13978 -0.20399 -0.57414 -0.15217 0.4012 -0.02634 -0.8264 Force Force Force Force Force Force Force benchmark -0.09969 0.48274 0.95348 0.92653 0.13924 -0.62167 -0.55582 test -0.09968 0.48274 0.95348 0.92653 0.13925 -0.62169 -0.55582 Force Force Force Force Force Force Force benchmark 0.99525 0.1854 0.45051 -0.95462 0.55793 -0.86176 0.00823 test 0.99526 0.18541 0.45048 -0.95466 0.55795 -0.86176 0.00825 Force Force Force Force Force Force Force benchmark 0.66518 -0.06843 -0.02624 -0.28616 -0.30935 -0.48489 -0.32993 test 0.66515 -0.06845 -0.02625 -0.28613 -0.30936 -0.4849 -0.32993 Force Force Force Force Force Force Force benchmark 0.51802 -0.15972 -1.12423 -0.04655 0.58588 0.959 0.91916 test 0.51806 -0.15969 -1.12423 -0.04655 0.58588 0.95902 0.91916 Force Force Force Force Force Force Force benchmark 0.04109 -0.46829 -0.71113 1.03912 0.45269 0.55225 -1.03228 test 0.04107 -0.46828 -0.71112 1.03913 0.45268 0.55225 -1.03228 Force Force Force Force Force Force Force benchmark 0.68962 -0.75073 0.05724 0.58182 -0.17847 -0.03116 -0.41093 test 0.68961 -0.75073 0.05723 0.58181 -0.17848 -0.03117 -0.41091 Force Force Force Force Force Force Force benchmark -0.39966 -0.38822 -0.46887 0.61514 -0.27167 -1.33505 -0.00355 test -0.39966 -0.38819 -0.46887 0.61513 -0.27167 -1.33505 -0.00357 Force Force Force Force Force Force Force benchmark 0.66079 0.92627 0.88997 -0.04688 -0.3368 -0.80938 1.04532 test 0.66082 0.92627 0.88999 -0.0469 -0.3368 -0.80937 1.0453 Force Force Force Force Force Force Force benchmark 0.64828 0.61658 -1.07287 0.78137 -0.63683 0.09773 0.50233 test 0.64826 0.61657 -1.07287 0.78138 -0.63682 0.09774 0.50233 Force Force Force Force Force Force Force benchmark -0.26646 -0.03965 -0.50264 -0.46388 -0.30019 -0.56675 0.67355 test -0.26647 -0.03964 -0.50262 -0.46391 -0.30017 -0.56676 0.67357 Force Force Force Force Force Force Force benchmark -0.34425 -1.45207 0.0413 0.72 0.86134 0.8349 -0.13071 test -0.34427 -1.45207 0.04129 0.71999 0.86136 0.83489 -0.13072 Force Force Force Force Force Force Force benchmark -0.21144 -0.86211 1.0061 0.80204 0.65307 -1.07658 0.84258 test -0.21143 -0.86212 1.0061 0.80203 0.65307 -1.07658 0.84256 Force Force Force Force Force Force Force benchmark -0.51051 0.13251 0.41205 -0.35161 -0.04794 -0.5734 -0.50719 test -0.51048 0.1325 0.41205 -0.35161 -0.04792 -0.57341 -0.5072 Force Force Force Force Force Force Force benchmark -0.21574 -0.62838 0.70215 -0.38764 -1.50479 0.0413 0.72 test -0.21573 -0.62837 0.70216 -0.38764 -1.50479 0.04129 0.71999 Force Force Force Force Force Force Force benchmark 0.86134 0.8349 -0.13071 -0.21144 -0.86211 1.0061 0.80204 test 0.86136 0.83489 -0.13072 -0.21143 -0.86212 1.0061 0.80203 Force Force Force Force Force Force Force benchmark 0.65307 -1.07658 0.84258 -0.51051 0.13251 0.41205 -0.35161 test 0.65307 -1.07658 0.84256 -0.51048 0.1325 0.41205 -0.35161 Force Force Force Force Force Force Force benchmark -0.04794 -0.5734 -0.50719 -0.21574 -0.62838 0.70215 -0.38764 test -0.04792 -0.57341 -0.5072 -0.21573 -0.62837 0.70216 -0.38764 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -1.50479 -855.46457838 -855.4639119 -855.46886584 -855.47948837 test -1.50479 -855.46457838 -855.4639119 -855.46886584 -855.47948842 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.49137525 -855.4987093 -855.49619155 -855.48240224 -855.46465541 test -855.49137542 -855.49870951 -855.49619176 -855.48240241 -855.46465561 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.45171118 -855.44646123 -854.595775 -854.575421 -854.573165 test -855.45171134 -855.44646137 -854.595775 -854.575421 -854.573165 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.598774 -854.460434 -854.470051 -854.476682 -854.496236 test -854.598774 -854.460433 -854.470051 -854.476682 -854.496237 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.494543 -854.507207 -854.538223 0.0 1.0 2.0 3.0 4.0 test -854.494544 -854.507207 -854.538223 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.626544 0.957221 test 5.0 6.0 7.0 8.0 0.687839 0.626544 0.957221 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 1.461104 1.861523 2.21148 2.270102 1.889615 test 1.461104 1.861523 2.21148 2.270102 1.889614 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 1.247943 0.88044 0.915326 -101.0726 -855.464578 test 1.247943 0.88044 0.915326 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463912 -855.468866 -855.479488 -855.491375 test -855.463912 -855.468866 -855.479488 -855.491375 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.498709 -855.496192 -855.482402 -855.464655 test -855.49871 -855.496192 -855.482402 -855.464656 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.451711 -855.446461 Si Si Si Si Si test -855.451711 -855.446461 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 605.895623 925.674095 test Si Si Si Si 665.170048 605.895623 925.673973 Temperature Temperature Temperature Temperature Temperature benchmark 1412.95044 1800.17355 2138.597094 2195.286786 1827.33948 test 1412.950366 1800.173742 2138.597338 2195.286607 1827.338508 Temperature Temperature Temperature Total Total Total Total Total benchmark 1206.814944 851.424014 885.16011 4.0 3.99 4.01 3.99 3.99 test 1206.814563 851.423944 885.159878 4.0 3.99 4.01 3.99 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.01 -854.776739 -854.837367 -854.511645 -854.018385 test 4.0 4.0 4.01 -854.776739 -854.837367 -854.511645 -854.018385 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -853.629852 -853.287229 -853.22609 -853.592787 -854.216712 test -853.629852 -853.287229 -853.22609 -853.592788 -854.216713 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.571271 -854.531135 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.571271 -854.531135 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.63 2.63 2.62 2.65 2.65 1.37 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.63 2.63 2.62 2.65 2.65 1.37 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.38 1.35 1.35 test 1.35 1.36 1.36 1.38 1.35 1.35 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-NPH-ParrinelloRahman.param .param) 2> test.err.141216.inp=Si8-md-NPH-ParrinelloRahman.param >&2 && mv $(basename Si8-md-NPH-ParrinelloRahman.param .param).castep test.out.141216.inp=Si8-md-NPH-ParrinelloRahman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NPH-ParrinelloRahman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NPH-ParrinelloRahman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.01 0.01 -0.02 0.01 0.02 0.03 -0.02 -0.02 -855.25110408 test -0.01 0.01 -0.02 0.01 0.02 0.03 -0.02 -0.02 -855.25110408 Energy Energy Energy Energy Energy benchmark -855.37198172 -855.46111451 -855.40487598 -855.61943197 -855.34062048 test -855.37198172 -855.46111451 -855.40487598 -855.61943197 -855.34062047 Energy Energy Energy Energy Energy benchmark -855.10348152 -855.43473192 -856.71418119 -858.16547752 -857.9554644 test -855.10348151 -855.43473191 -856.71418119 -858.16547753 -857.95546438 Energy Energy Enthalpy Enthalpy Enthalpy benchmark -855.38979897 -853.63176738 -854.785225 -854.733909 -854.949354 test -855.38979883 -853.63176722 -854.785225 -854.733909 -854.949354 Enthalpy Enthalpy Enthalpy Enthalpy Enthalpy benchmark -854.665418 -854.384708 -854.589723 -855.629468 -856.658316 test -854.665418 -854.384708 -854.589723 -855.629468 -856.658316 Enthalpy Enthalpy Enthalpy Force Force Force benchmark -856.038642 -853.029346 -851.295734 -0.24426 -0.33046 0.32249 test -856.038642 -853.029346 -851.295734 -0.24426 -0.33046 0.32249 Force Force Force Force Force Force Force benchmark 0.3792 0.32245 -0.98587 0.31347 0.33996 -1.16078 -0.26765 test 0.3792 0.32245 -0.98587 0.31347 0.33996 -1.16078 -0.26765 Force Force Force Force Force Force Force benchmark -0.23554 -0.24212 -0.84912 -0.08912 0.55065 0.58406 0.05749 test -0.23554 -0.24212 -0.84912 -0.08912 0.55065 0.58406 0.05749 Force Force Force Force Force Force Force benchmark 0.50589 0.15433 -0.58675 0.53941 -0.07003 0.52196 0.47033 test 0.50589 0.15433 -0.58675 0.53941 -0.07003 0.52196 0.47033 Force Force Force Force Force Force Force benchmark -0.33818 -0.02504 0.65276 0.2093 0.20638 -1.20043 0.2852 test -0.33818 -0.02504 0.65276 0.2093 0.20638 -1.20043 0.2852 Force Force Force Force Force Force Force benchmark 0.71425 -1.44762 -0.30059 -0.57723 0.17253 -0.71166 0.17231 test 0.71425 -1.44762 -0.30059 -0.57723 0.17253 -0.71166 0.17231 Force Force Force Force Force Force Force benchmark 0.25684 0.6579 0.20632 0.57503 0.09549 -0.8559 0.27719 test 0.25684 0.6579 0.20632 0.57503 0.09549 -0.8559 0.27719 Force Force Force Force Force Force Force benchmark 0.10254 0.15891 0.71371 -0.67841 0.24251 0.91122 -0.13185 test 0.10254 0.15891 0.71371 -0.67841 0.24251 0.91122 -0.13185 Force Force Force Force Force Force Force benchmark -0.11518 -1.34042 -0.0319 0.82965 -1.55532 -0.48533 -0.9151 test -0.11518 -1.34042 -0.0319 0.82965 -1.55532 -0.48533 -0.9151 Force Force Force Force Force Force Force benchmark 0.4941 -0.26082 0.51648 -0.00655 0.77522 0.42484 0.65544 test 0.4941 -0.26082 0.51648 -0.00655 0.77522 0.42484 0.65544 Force Force Force Force Force Force Force benchmark 0.37656 -0.95524 -0.05246 0.43652 -0.02795 0.89399 -1.15052 test 0.37656 -0.95524 -0.05246 0.43652 -0.02795 0.89399 -1.15052 Force Force Force Force Force Force Force benchmark 0.3913 0.9129 -0.52284 -0.40792 -1.31853 -0.47188 0.674 test 0.3913 0.9129 -0.52284 -0.40792 -1.31853 -0.47188 0.674 Force Force Force Force Force Force Force benchmark -1.4032 -0.70566 -1.03946 0.43635 0.34714 0.70229 0.01222 test -1.4032 -0.70566 -1.03946 0.43635 0.34714 0.70229 0.01222 Force Force Force Force Force Force Force benchmark 0.8153 0.55298 0.69415 0.79904 -0.88703 -0.19537 0.88941 test 0.8153 0.55298 0.69415 0.79904 -0.88703 -0.19537 0.88941 Force Force Force Force Force Force Force benchmark 0.01383 0.86148 -1.49678 0.26177 0.49467 -0.97054 -0.60128 test 0.01383 0.86148 -1.49678 0.26177 0.49467 -0.97054 -0.60128 Force Force Force Force Force Force Force benchmark -1.20325 -0.91254 0.2802 -1.16835 -0.95341 -1.02385 -0.09664 test -1.20325 -0.91254 0.2802 -1.16835 -0.95341 -1.02385 -0.09664 Force Force Force Force Force Force Force benchmark 0.92931 0.76007 0.42402 0.91541 0.60634 0.68269 1.09538 test 0.92931 0.76007 0.42402 0.91541 0.60634 0.68269 1.09538 Force Force Force Force Force Force Force benchmark -0.51684 0.09634 1.39316 0.2336 0.77052 -1.86461 -0.0119 test -0.51684 0.09634 1.39316 0.2336 0.77052 -1.86461 -0.0119 Force Force Force Force Force Force Force benchmark 0.04697 -1.52983 -0.75507 -1.07404 -1.4249 -0.09752 -1.03846 test 0.04697 -1.52983 -0.75507 -1.07404 -1.4249 -0.09752 -1.03846 Force Force Force Force Force Force Force benchmark -1.30084 -1.09274 -0.70042 1.57145 0.90196 0.90958 1.24073 test -1.30084 -1.09274 -0.70042 1.57145 0.90196 0.90958 1.24073 Force Force Force Force Force Force Force benchmark 0.6797 0.65472 1.33685 -0.07921 0.50078 1.97114 0.45478 test 0.6797 0.65472 1.33685 -0.07921 0.50078 1.97114 0.45478 Force Force Force Force Force Force Force benchmark 0.70088 -2.27366 -0.18337 -0.11118 -2.00294 -0.71949 -0.89063 test 0.70088 -2.27366 -0.18337 -0.11118 -2.00294 -0.71949 -0.89063 Force Force Force Force Force Force Force benchmark -1.83082 -0.17289 -0.91362 -1.55981 -1.16438 -1.04133 1.9567 test -1.83082 -0.17289 -0.91362 -1.55981 -1.16438 -1.04133 1.9567 Force Force Force Force Force Force Force benchmark 0.99627 1.22932 1.46852 0.61831 0.51206 1.65834 0.15698 test 0.99627 1.22932 1.46852 0.61831 0.51206 1.65834 0.15698 Force Force Force Force Force Force Force benchmark 0.71914 2.58366 0.46858 0.49624 -2.64094 0.1147 0.20718 test 0.71914 2.58366 0.46858 0.49624 -2.64094 0.1147 0.20718 Force Force Force Force Force Force Force benchmark -1.98701 -0.33566 -0.59052 -1.64436 0.30835 -0.53386 -1.37319 test -1.98701 -0.33566 -0.59052 -1.64436 0.30835 -0.53386 -1.37319 Force Force Force Force Force Force Force benchmark -0.93401 -1.04895 2.07516 0.66188 1.28845 1.13817 0.30304 test -0.93401 -1.04895 2.07516 0.66188 1.28845 1.13817 0.30304 Force Force Force Force Force Force Force benchmark 0.20421 1.65181 -0.16032 0.57129 2.78036 0.04202 -0.09779 test 0.20421 1.65181 -0.16032 0.57129 2.78036 0.04202 -0.09779 Force Force Force Force Force Force Force benchmark -2.4374 1.0122 1.05785 -0.96621 0.25737 -0.19162 -1.03152 test -2.4374 1.0122 1.05785 -0.96621 0.25737 -0.19162 -1.03152 Force Force Force Force Force Force Force benchmark 1.19501 0.08583 -0.88101 -0.14369 -0.65497 1.34995 -0.3041 test 1.19501 0.08583 -0.88101 -0.14369 -0.65497 1.34995 -0.3041 Force Force Force Force Force Force Force benchmark 1.01976 0.39604 -0.21983 -0.26369 1.42667 -1.18252 -0.07634 test 1.01976 0.39604 -0.21983 -0.26369 1.42667 -1.18252 -0.07634 Force Force Force Force Force Force Force benchmark 2.14348 -0.61444 -0.97682 -1.77785 2.15024 1.97417 0.60294 test 2.14348 -0.61444 -0.97682 -1.77785 2.15024 1.97417 0.60294 Force Force Force Force Force Force Force benchmark 0.16141 -0.08499 -0.2759 2.31558 0.38718 -0.19695 0.1695 test 0.16141 -0.08499 -0.2759 2.31558 0.38718 -0.19695 0.1695 Force Force Force Force Force Force Force benchmark -0.27707 0.26744 -0.96911 0.84731 -0.40029 -0.23825 -0.27272 test -0.27707 0.26744 -0.96911 0.84731 -0.40029 -0.23825 -0.27272 Force Force Force Force Force Force Force benchmark 0.84217 -2.47734 -0.5813 0.93844 -1.11204 -1.99256 -0.41219 test 0.84217 -2.47734 -0.5813 0.93844 -1.11204 -1.99256 -0.41219 Force Force Force Force Force Force Force benchmark 2.74594 0.95018 1.12255 0.57268 -0.39426 0.49994 3.04476 test 2.74594 0.95018 1.12255 0.57268 -0.39426 0.49994 3.04476 Force Force Force Force Force Force Force benchmark -0.52447 0.2533 0.09432 0.28037 -0.59288 -1.386 0.66079 test -0.52447 0.2533 0.09432 0.28037 -0.59288 -1.386 0.66079 Force Force Force Force Force Force Force benchmark -0.61282 -0.44076 -0.03705 -0.14086 -2.90952 0.05792 -0.11703 test -0.61282 -0.44076 -0.03705 -0.14086 -2.90952 0.05792 -0.11703 Force Force Force Force Force Force Force benchmark -1.72142 -0.99348 -0.41219 2.74594 0.95018 1.12255 0.57268 test -1.72142 -0.99348 -0.41219 2.74594 0.95018 1.12255 0.57268 Force Force Force Force Force Force Force benchmark -0.39426 0.49994 3.04476 -0.52447 0.2533 0.09432 0.28037 test -0.39426 0.49994 3.04476 -0.52447 0.2533 0.09432 0.28037 Force Force Force Force Force Force Force benchmark -0.59288 -1.386 0.66079 -0.61282 -0.44076 -0.03705 -0.14086 test -0.59288 -1.386 0.66079 -0.61282 -0.44076 -0.03705 -0.14086 Force Force Force Force Force FreeEnergy benchmark -2.90952 0.05792 -0.11703 -1.72142 -0.99348 -855.25429903 test -2.90952 0.05792 -0.11703 -1.72142 -0.99348 -855.25429903 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.37539398 -855.4645784 -855.40880046 -855.62715824 -855.35992884 test -855.37539398 -855.4645784 -855.40880046 -855.62715824 -855.35992884 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.1460686 -855.49303064 -856.77145541 -858.21591547 -858.05124209 test -855.1460686 -855.49303063 -856.77145541 -858.21591548 -858.05124207 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.47898248 -853.69969578 -854.785225 -854.502426 -854.221827 test -855.47898235 -853.69969562 -854.785225 -854.502426 -854.221827 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -853.762852 -853.501142 -853.178971 -853.040279 -853.097858 test -853.762852 -853.501142 -853.178971 -853.040279 -853.097858 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -853.00212 -852.037308 -849.319105 0.0 1.0 2.0 3.0 4.0 test -853.00212 -852.037308 -849.319105 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.683377 0.684474 test 5.0 6.0 7.0 8.0 0.687839 0.683377 0.684474 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.707095 0.773684 0.909948 1.153836 1.535848 test 0.707095 0.773684 0.909948 1.153836 1.535848 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 2.029759 2.433746 2.373568 -101.0726 -855.473064 test 2.029759 2.433746 2.373568 -101.0726 -855.473064 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.417286 -855.633828 -855.372513 -855.158392 test -855.417286 -855.633828 -855.372513 -855.158392 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.499672 -856.783304 -858.194164 -858.068401 test -855.499672 -856.783304 -858.194164 -858.068401 PotentialEnergy PotentialEnergy Pressure Pressure Pressure benchmark -855.463092 -853.669302 4.316773 4.365802 0.900628 test -855.463091 -853.669302 4.316773 4.365802 0.900628 Pressure Pressure Pressure Pressure Pressure Pressure Pressure benchmark -4.41012 -7.107325 -7.394966 -5.803184 -0.617488 12.159112 30.120563 test -4.41012 -7.107325 -7.394966 -5.803184 -0.617488 12.159112 30.120564 Pressure Pseudo Species Species Species Species Species Species benchmark 27.035677 Si Si Si Si Si Si Si test 27.035678 Si Si Si Si Si Si Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 test Si Si 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 Stress Stress Stress Stress Stress Stress Stress benchmark 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 test 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 test 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 test 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 Stress Stress Stress Stress Stress Stress Stress benchmark -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 -6.06959 test -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 -6.06959 Stress Stress Stress Stress Stress Stress Stress benchmark 4.82614 -7.5448 2.04074 1.43867 2.71921 -6.06959 4.82614 test 4.82614 -7.5448 2.04074 1.43867 2.71921 -6.06959 4.82614 Stress Stress Stress Stress Stress Stress Stress benchmark -7.5448 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 test -7.5448 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 Stress Stress Stress Stress Stress Stress Stress benchmark 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 test 2.04074 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 Stress Stress Stress Stress Stress Stress Stress benchmark 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 test 1.43867 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 Stress Stress Stress Stress Stress Stress Stress benchmark 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 test 2.71921 -6.06959 4.82614 -7.5448 2.04074 1.43867 2.71921 Stress Stress Stress Temperature Temperature Temperature benchmark -6.06959 4.82614 -7.5448 665.170048 660.855462 661.915749 test -6.06959 4.82614 -7.5448 665.170048 660.855462 661.915749 Temperature Temperature Temperature Temperature Temperature benchmark 683.791498 748.185657 879.959339 1115.809489 1485.231573 test 683.791499 748.185657 879.959339 1115.809491 1485.23158 Temperature Temperature Temperature Total Total Total Total Total benchmark 1962.864821 2353.537495 2295.34268 4.01 3.99 4.02 3.99 3.98 test 1962.86485 2353.537547 2295.342721 4.01 3.99 4.02 3.99 3.98 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 3.97 4.02 4.02 -854.785225 -854.733909 -854.949354 -854.665418 test 3.97 4.02 4.02 -854.785225 -854.733909 -854.949354 -854.665418 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.384708 -854.589723 -855.629468 -856.658316 -856.038642 test -854.384708 -854.589723 -855.629468 -856.658316 -856.038642 TotalEnergy TotalEnergy d d d d d d d d dEtot/dlogE benchmark -853.029346 -851.295734 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335216 test -853.029346 -851.295734 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.335216 f f f f f f f f p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.75 2.72 2.77 2.69 2.7 2.67 2.78 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.75 2.72 2.77 2.69 2.7 2.67 2.78 p s s s s s s s s benchmark 2.77 1.26 1.27 1.25 1.3 1.28 1.3 1.24 1.25 test 2.77 1.26 1.27 1.25 1.3 1.28 1.3 1.24 1.25 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-NVT-HooverLangevin.param .param) 2> test.err.141216.inp=Si8-md-NVT-HooverLangevin.param >&2 && mv $(basename Si8-md-NVT-HooverLangevin.param .param).castep test.out.141216.inp=Si8-md-NVT-HooverLangevin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD-Serial Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVT-HooverLangevin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD-Serial. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVT-HooverLangevin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD-Serial. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 0.01 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 test -0.0 0.01 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.45990441 -855.46345069 -855.46922987 -855.47498268 -855.47961941 test -855.45990441 -855.46345069 -855.46922986 -855.47498272 -855.47961937 Energy Energy Energy Energy Energy benchmark -855.47936455 -855.47089347 -855.45418744 -855.42554351 -855.38336267 test -855.47936445 -855.47089311 -855.45418667 -855.42554214 -855.38336047 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24247 -0.25136 0.42542 0.50084 test -0.07004 0.52196 0.47033 -0.24247 -0.25136 0.42542 0.50084 Force Force Force Force Force Force Force benchmark 0.35967 -1.04528 0.28065 0.43849 -1.12362 -0.20615 -0.31256 test 0.35967 -1.04528 0.28065 0.43849 -1.12362 -0.20615 -0.31256 Force Force Force Force Force Force Force benchmark -0.19989 -0.94255 -0.11781 0.63561 0.51805 0.04775 0.45326 test -0.19989 -0.94255 -0.11781 0.63561 0.51805 0.04775 0.45326 Force Force Force Force Force Force Force benchmark 0.10733 -0.6443 0.49025 -0.0157 0.48013 0.36425 -0.23589 test 0.10733 -0.6443 0.49025 -0.0157 0.48013 0.36425 -0.23588 Force Force Force Force Force Force Force benchmark -0.14813 0.54279 0.62719 0.38787 -1.08404 0.21962 0.54569 test -0.14814 0.54279 0.62719 0.38787 -1.08403 0.21962 0.54568 Force Force Force Force Force Force Force benchmark -1.03475 -0.124 -0.40139 -0.12953 -1.02701 -0.14067 0.71411 test -1.03476 -0.12402 -0.40137 -0.12952 -1.02702 -0.14067 0.71411 Force Force Force Force Force Force Force benchmark 0.43414 0.03474 0.37104 0.05565 -0.69178 0.4108 0.05031 test 0.43414 0.03474 0.37104 0.05564 -0.69178 0.4108 0.05032 Force Force Force Force Force Force Force benchmark 0.41367 0.20958 -0.22484 -0.02734 0.66483 0.74785 0.40042 test 0.41367 0.20959 -0.22483 -0.02733 0.66483 0.74784 0.40042 Force Force Force Force Force Force Force benchmark -1.09437 0.1253 0.65877 -0.89184 -0.02412 -0.50306 -0.03094 test -1.0944 0.1253 0.65876 -0.89184 -0.02411 -0.50304 -0.03091 Force Force Force Force Force Force Force benchmark -1.09251 -0.15166 0.77836 0.34099 0.02048 0.26546 -0.00107 test -1.09251 -0.15166 0.77836 0.341 0.02048 0.26547 -0.00109 Force Force Force Force Force Force Force benchmark -0.72353 0.30584 0.12842 0.3259 0.00265 -0.20932 0.09302 test -0.72354 0.30585 0.1284 0.3259 0.00265 -0.20933 0.09302 Force Force Force Force Force Force Force benchmark 0.77096 0.8427 0.38941 -1.06659 0.00559 0.76295 -0.71105 test 0.77095 0.8427 0.38941 -1.06658 0.00558 0.76293 -0.71105 Force Force Force Force Force Force Force benchmark 0.07993 -0.60822 0.08317 -1.12238 -0.14527 0.81532 0.25296 test 0.07993 -0.60822 0.08317 -1.12239 -0.14528 0.81533 0.25296 Force Force Force Force Force Force Force benchmark 0.00802 0.15261 -0.06054 -0.73049 0.18966 0.21107 0.23058 test 0.00803 0.15261 -0.06053 -0.73048 0.18964 0.21106 0.23059 Force Force Force Force Force Force Force benchmark -0.23407 -0.18718 0.2161 0.86027 0.9127 0.34713 -0.99324 test -0.23407 -0.1872 0.21609 0.86026 0.91271 0.34713 -0.99326 Force Force Force Force Force Force Force benchmark -0.14798 0.86036 -0.48452 0.19039 -0.72493 0.21579 -1.10122 test -0.14799 0.86035 -0.48453 0.19038 -0.72495 0.2158 -1.10122 Force Force Force Force Force Force Force benchmark -0.1203 0.82132 0.16367 -0.00347 0.03441 -0.13272 -0.69857 test -0.12029 0.82133 0.16368 -0.00345 0.03441 -0.13273 -0.69859 Force Force Force Force Force Force Force benchmark 0.05452 0.30233 0.12369 -0.50855 -0.15579 0.34545 0.92946 test 0.05455 0.30237 0.12372 -0.50855 -0.15577 0.34544 0.92947 Force Force Force Force Force Force Force benchmark 0.95925 0.27379 -0.87248 -0.33559 0.9534 -0.20952 0.31216 test 0.95923 0.27378 -0.87249 -0.33559 0.9534 -0.20955 0.31215 Force Force Force Force Force Force Force benchmark -0.8536 0.36831 -1.03997 -0.06918 0.7924 0.06695 -0.01589 test -0.8536 0.36829 -1.03997 -0.06918 0.79242 0.06697 -0.01588 Force Force Force Force Force Force Force benchmark -0.1012 -0.21444 -0.63859 -0.10532 0.40743 0.0046 -0.80165 test -0.10119 -0.21443 -0.63857 -0.10533 0.4074 0.00461 -0.80162 Force Force Force Force Force Force Force benchmark -0.11265 0.47295 0.9754 0.97774 0.18022 -0.7134 -0.52161 test -0.11265 0.47297 0.97542 0.9777 0.18021 -0.71341 -0.52163 Force Force Force Force Force Force Force benchmark 1.02882 0.08605 0.4375 -0.97478 0.52468 -0.94134 -0.0086 test 1.02881 0.08604 0.43752 -0.97477 0.52467 -0.94134 -0.00861 Force Force Force Force Force Force Force benchmark 0.72752 -0.04087 -0.03057 -0.24113 -0.3149 -0.55067 -0.27355 test 0.72751 -0.04084 -0.03055 -0.24111 -0.3149 -0.55069 -0.27358 Force Force Force Force Force Force Force benchmark 0.51612 -0.11738 -1.08556 -0.04975 0.59213 0.97786 0.9629 test 0.51614 -0.11738 -1.08556 -0.04977 0.59212 0.97786 0.96289 Force Force Force Force Force Force Force benchmark 0.05685 -0.53111 -0.70392 1.07247 0.3969 0.55195 -1.06547 test 0.05685 -0.53111 -0.70392 1.07247 0.39691 0.55195 -1.06548 Force Force Force Force Force Force Force benchmark 0.67841 -0.80492 0.05534 0.62383 -0.16645 -0.03914 -0.38588 test 0.67841 -0.80492 0.05536 0.62383 -0.16645 -0.03914 -0.38587 Force Force Force Force Force Force Force benchmark -0.41598 -0.4304 -0.43423 0.62616 -0.24178 -1.3258 0.01564 test -0.41597 -0.43039 -0.43423 0.62619 -0.24178 -1.3258 0.01564 Force Force Force Force Force Force Force benchmark 0.71576 0.92711 0.91655 -0.09444 -0.31068 -0.87006 1.08904 test 0.71576 0.9271 0.91654 -0.09445 -0.31067 -0.87007 1.08906 Force Force Force Force Force Force Force benchmark 0.72135 0.66085 -1.14039 0.83684 -0.62251 0.1233 0.4889 test 0.72135 0.66085 -1.1404 0.83683 -0.6225 0.1233 0.4889 Force Force Force Force Force Force Force benchmark -0.31402 -0.05517 -0.54133 -0.51379 -0.27143 -0.60382 0.72734 test -0.31402 -0.05518 -0.54134 -0.51376 -0.27143 -0.60381 0.72733 Force Force Force Force Force Force Force benchmark -0.36666 -1.51837 0.08613 0.83424 0.82739 0.8286 -0.25618 test -0.36667 -1.51836 0.08613 0.83425 0.8274 0.82861 -0.25618 Force Force Force Force Force Force Force benchmark -0.06988 -0.98641 1.05421 1.0367 0.74818 -1.17638 0.97559 test -0.06987 -0.9864 1.05423 1.0367 0.74819 -1.17637 0.97559 Force Force Force Force Force Force Force benchmark -0.4096 0.17988 0.32388 -0.48785 -0.06466 -0.6934 -0.58627 test -0.4096 0.17989 0.32388 -0.48784 -0.06467 -0.69339 -0.58629 Force Force Force Force Force Force Force benchmark -0.08476 -0.75308 0.80721 -0.48636 -1.6472 0.08613 0.83424 test -0.08475 -0.75309 0.80722 -0.48639 -1.64722 0.08613 0.83425 Force Force Force Force Force Force Force benchmark 0.82739 0.8286 -0.25618 -0.06988 -0.98641 1.05421 1.0367 test 0.8274 0.82861 -0.25618 -0.06987 -0.9864 1.05423 1.0367 Force Force Force Force Force Force Force benchmark 0.74818 -1.17638 0.97559 -0.4096 0.17988 0.32388 -0.48785 test 0.74819 -1.17637 0.97559 -0.4096 0.17989 0.32388 -0.48784 Force Force Force Force Force Force Force benchmark -0.06466 -0.6934 -0.58627 -0.08476 -0.75308 0.80721 -0.48636 test -0.06467 -0.69339 -0.58629 -0.08475 -0.75309 0.80722 -0.48639 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -1.6472 -855.46457838 -855.46335009 -855.46672821 -855.47222711 test -1.64722 -855.46457838 -855.46335009 -855.46672821 -855.4722271 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.4776612 -855.48199008 -855.4815345 -855.47305639 -855.45658357 test -855.47766122 -855.48199004 -855.48153441 -855.47305604 -855.4565828 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.42850436 -855.38720663 -854.621627 -854.432314 -853.860886 test -855.428503 -855.38720445 -854.621627 -854.432314 -853.860886 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -853.781613 -853.881155 -853.416143 -853.185589 -853.235612 test -853.781613 -853.881154 -853.416143 -853.185588 -853.235611 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -852.858699 -852.050512 -851.992845 0.0 1.0 2.0 3.0 4.0 test -852.858698 -852.050512 -851.992843 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.88758 1.461574 test 5.0 6.0 7.0 8.0 0.687839 0.88758 1.461574 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 1.526685 1.447959 1.917002 2.139831 2.082573 test 1.526685 1.447959 1.917002 2.139831 2.082574 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 2.450409 3.228234 3.234587 -101.0726 -855.464578 test 2.450409 3.228233 3.234587 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.46335 -855.466728 -855.472227 -855.477661 test -855.46335 -855.466728 -855.472227 -855.477661 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.48199 -855.481535 -855.473056 -855.456584 test -855.48199 -855.481534 -855.473056 -855.456583 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.428504 -855.387207 Si Si Si Si Si test -855.428503 -855.387204 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 858.32785 1413.405432 test Si Si Si Si 665.170048 858.32785 1413.405657 Temperature Temperature Temperature Temperature Temperature benchmark 1476.370493 1400.239082 1853.823951 2069.308737 2013.93782 test 1476.370763 1400.239286 1853.824064 2069.30946 2013.938922 Temperature Temperature Temperature Total Total Total Total Total benchmark 2369.651266 3121.841866 3127.986059 4.0 3.99 4.01 3.99 3.99 test 2369.651426 3121.841236 3127.985466 4.0 3.99 4.01 3.99 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.01 -854.776739 -854.575771 -854.005154 -853.945542 test 4.0 4.0 4.01 -854.776739 -854.575771 -854.005154 -853.945542 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.029702 -853.564988 -853.341704 -853.390484 -853.006175 test -854.029702 -853.564988 -853.341703 -853.390482 -853.006174 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -852.20027 -852.152619 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -852.20027 -852.152618 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.63 2.63 2.66 2.63 2.63 2.62 2.65 2.66 1.37 1.37 test 0.0 0.0 0.0 0.0 0.0 2.63 2.63 2.67 2.63 2.63 2.62 2.65 2.66 1.37 1.37 s s s s s s benchmark 1.34 1.36 1.36 1.38 1.35 1.35 test 1.34 1.36 1.36 1.38 1.35 1.35 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-NVT-Langevin.param .param) 2> test.err.141216.inp=Si8-md-NVT-Langevin.param >&2 && mv $(basename Si8-md-NVT-Langevin.param .param).castep test.out.141216.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD-Serial Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD-Serial. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD-Serial. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark -0.0 -0.0 -0.0 0.01 0.01 0.0 0.0 -0.01 -855.46111436 test -0.0 -0.0 -0.0 0.01 0.01 0.0 0.0 -0.01 -855.46111436 Energy Energy Energy Energy Energy benchmark -855.46010896 -855.46387579 -855.47389805 -855.4759955 -855.47399825 test -855.46010896 -855.46387578 -855.47389806 -855.47599544 -855.47399821 Energy Energy Energy Energy Energy benchmark -855.48130018 -855.47983582 -855.4737005 -855.46427879 -855.46677459 test -855.48130006 -855.47983555 -855.47369995 -855.46427798 -855.46677338 Force Force Force Force Force Force Force benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 test -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 Force Force Force Force Force Force Force benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 test 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 Force Force Force Force Force Force Force benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 test 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 Force Force Force Force Force Force Force benchmark -0.07004 0.52196 0.47033 -0.24253 -0.25684 0.4183 0.49236 test -0.07004 0.52196 0.47033 -0.24253 -0.25684 0.4183 0.49236 Force Force Force Force Force Force Force benchmark 0.35696 -1.04096 0.28303 0.43153 -1.12632 -0.21046 -0.30719 test 0.35696 -1.04096 0.28303 0.43153 -1.12632 -0.21046 -0.30719 Force Force Force Force Force Force Force benchmark -0.20294 -0.93591 -0.11578 0.62966 0.52247 0.04843 0.45687 test -0.20294 -0.93591 -0.11578 0.62966 0.52247 0.04843 0.45687 Force Force Force Force Force Force Force benchmark 0.11057 -0.6402 0.49361 -0.01953 0.4831 0.37178 -0.17727 test 0.11057 -0.6402 0.49361 -0.01953 0.4831 0.37178 -0.17728 Force Force Force Force Force Force Force benchmark -0.13299 0.45033 0.60006 0.37492 -1.06137 0.27602 0.5535 test -0.13299 0.45032 0.60005 0.37492 -1.06136 0.27601 0.55349 Force Force Force Force Force Force Force benchmark -1.02539 -0.13961 -0.33791 -0.16792 -1.05616 -0.18823 0.70774 test -1.02539 -0.13961 -0.33791 -0.16793 -1.05615 -0.18824 0.70775 Force Force Force Force Force Force Force benchmark 0.46082 -0.00051 0.35428 0.08199 -0.6731 0.49869 -0.04584 test 0.46083 -0.00052 0.35428 0.082 -0.67308 0.4987 -0.04584 Force Force Force Force Force Force Force benchmark 0.40433 0.24364 -0.10475 -0.00096 0.51406 0.66688 0.39855 test 0.40432 0.24364 -0.10474 -0.00095 0.51406 0.66687 0.39855 Force Force Force Force Force Force Force benchmark -1.05268 0.23459 0.66149 -0.84095 -0.03461 -0.38437 -0.11256 test -1.05269 0.23457 0.66147 -0.84096 -0.0346 -0.38437 -0.11256 Force Force Force Force Force Force Force benchmark -1.16545 -0.23049 0.75379 0.37222 -0.06288 0.20431 0.05833 test -1.16545 -0.23049 0.75378 0.37223 -0.06287 0.20432 0.05832 Force Force Force Force Force Force Force benchmark -0.67067 0.45357 -0.02721 0.28933 0.08046 -0.01306 0.13374 test -0.67067 0.45356 -0.0272 0.28933 0.08048 -0.01308 0.13375 Force Force Force Force Force Force Force benchmark 0.56404 0.72424 0.46394 -1.07198 0.13908 0.80372 -0.68002 test 0.56404 0.72424 0.46396 -1.07198 0.13908 0.80372 -0.68005 Force Force Force Force Force Force Force benchmark 0.08438 -0.39093 -0.03458 -1.2412 -0.28342 0.81476 0.28899 test 0.08436 -0.39092 -0.03459 -1.2412 -0.28344 0.81476 0.289 Force Force Force Force Force Force Force benchmark -0.16625 0.07921 0.00102 -0.6719 0.42539 0.01655 0.11111 test -0.16626 0.07922 0.00102 -0.67189 0.4254 0.01657 0.11109 Force Force Force Force Force Force Force benchmark -0.09682 0.03552 0.31124 0.63758 0.70994 0.5232 -1.02372 test -0.0968 0.03551 0.31125 0.63759 0.70994 0.5232 -1.02373 Force Force Force Force Force Force Force benchmark 0.02823 0.99056 -0.45915 0.15163 -0.41746 0.0462 -1.26237 test 0.02821 0.99056 -0.45916 0.15162 -0.41744 0.0462 -1.26235 Force Force Force Force Force Force Force benchmark -0.33747 0.82886 0.22954 -0.27083 -0.12135 -0.03211 -0.71532 test -0.33746 0.82885 0.22955 -0.27083 -0.12134 -0.03211 -0.71532 Force Force Force Force Force Force Force benchmark 0.39078 0.13963 -0.08393 -0.29919 0.12579 0.41827 0.63385 test 0.39079 0.13964 -0.08394 -0.29919 0.1258 0.41828 0.63385 Force Force Force Force Force Force Force benchmark 0.6657 0.4977 -0.93599 -0.14949 1.10827 -0.16347 0.19784 test 0.66568 0.49769 -0.93599 -0.14949 1.10827 -0.16346 0.19785 Force Force Force Force Force Force Force benchmark -0.4623 0.18524 -1.20584 -0.3746 0.76225 0.19135 -0.32578 test -0.46229 0.18527 -1.20584 -0.3746 0.76222 0.19135 -0.32578 Force Force Force Force Force Force Force benchmark -0.30149 -0.0615 -0.59348 0.32136 0.23615 -0.26808 -0.50175 test -0.30149 -0.0615 -0.59348 0.32134 0.23615 -0.26809 -0.50175 Force Force Force Force Force Force Force benchmark 0.21361 0.53954 0.5879 0.67347 0.4643 -0.84886 -0.31529 test 0.21361 0.53954 0.58791 0.67348 0.4643 -0.84885 -0.31527 Force Force Force Force Force Force Force benchmark 1.24912 0.1496 0.20183 -0.46313 0.279 -1.13452 -0.46343 test 1.2491 0.14959 0.20183 -0.46311 0.27899 -1.13453 -0.46343 Force Force Force Force Force Force Force benchmark 0.67954 0.10859 -0.3618 -0.4412 -0.10382 -0.52396 0.26451 test 0.67954 0.10859 -0.36181 -0.44119 -0.10382 -0.52395 0.2645 Force Force Force Force Force Force Force benchmark 0.35611 -0.44066 -0.67049 0.34765 0.61868 0.48486 0.66866 test 0.35611 -0.44065 -0.67049 0.34767 0.61868 0.48486 0.66865 Force Force Force Force Force Force Force benchmark 0.40701 -0.71913 -0.46579 1.34333 0.46356 0.21935 -0.50144 test 0.407 -0.71913 -0.46579 1.34333 0.46356 0.21936 -0.50145 Force Force Force Force Force Force Force benchmark 0.36749 -1.05643 -0.50081 0.59916 0.033 -0.37323 -0.62055 test 0.36749 -1.05643 -0.50081 0.59917 0.03299 -0.37322 -0.62056 Force Force Force Force Force Force Force benchmark -0.19276 -0.40618 0.23777 0.44631 -0.58736 -0.81316 0.41994 test -0.19276 -0.40617 0.23778 0.44632 -0.58735 -0.81317 0.41993 Force Force Force Force Force Force Force benchmark 0.72591 0.43572 0.69707 0.31713 -0.5874 -0.64011 1.41317 test 0.72588 0.43574 0.69709 0.31714 -0.58742 -0.6401 1.41316 Force Force Force Force Force Force Force benchmark 0.72876 0.21392 -0.49124 0.41792 -0.93832 -0.52758 0.51804 test 0.72873 0.21393 -0.49125 0.41791 -0.93832 -0.52759 0.51804 Force Force Force Force Force Force Force benchmark -0.05684 -0.39923 -0.73179 -0.20572 -0.35487 0.16841 0.51005 test -0.05685 -0.39922 -0.73177 -0.20571 -0.35487 0.16842 0.51004 Force Force Force Force Force Force Force benchmark -0.68329 -0.94965 0.48772 0.7539 0.38719 0.77377 0.19859 test -0.68327 -0.94966 0.48772 0.7539 0.38718 0.77376 0.19858 Force Force Force Force Force Force Force benchmark -0.4835 -0.75536 1.39156 0.90862 0.23623 -0.52878 0.50733 test -0.48348 -0.75534 1.39155 0.90864 0.23624 -0.52878 0.50732 Force Force Force Force Force Force Force benchmark -0.82475 -0.50783 0.40818 -0.15951 -0.31899 -0.75928 -0.27146 test -0.82476 -0.50782 0.40819 -0.15953 -0.31896 -0.7593 -0.27147 Force Force Force Force Force Force Force benchmark -0.28196 0.06235 0.51336 -0.7065 -1.03088 -2.36979 2.21791 test -0.28197 0.06234 0.51337 -0.7065 -1.0309 -2.36979 2.2179 Force Force Force Force Force Force Force benchmark -1.293 1.13661 2.46142 1.30026 -0.51296 0.78713 -1.01027 test -1.29301 1.1366 2.46141 1.30028 -0.51294 0.78712 -1.01024 Force Force Force Force Force Force Force benchmark 0.47655 1.61983 -0.48522 2.60776 -0.15301 1.34418 1.09409 test 0.47656 1.61983 -0.48524 2.60775 -0.15299 1.34419 1.09408 Force Force Force Force Force Force Force benchmark -0.53546 0.01872 -0.18725 1.10841 0.66367 0.29472 -1.1194 test -0.53544 0.0187 -0.18726 1.1084 0.66366 0.29473 -1.1194 Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -0.32185 -855.46457838 -855.46355469 -855.46733427 -855.47711161 test -0.32187 -855.46457838 -855.46355469 -855.46733427 -855.4771116 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -855.47911272 -855.47686323 -855.48370577 -855.48196023 -855.47561246 test -855.47911267 -855.47686317 -855.48370564 -855.48195993 -855.47561189 FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -855.46614575 -855.46858516 -854.776739 -854.782385 -854.717127 test -855.46614492 -855.46858394 -854.776739 -854.782385 -854.717127 HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy benchmark -854.668261 -854.599172 -854.554664 -854.556043 -854.515659 test -854.66826 -854.599172 -854.554662 -854.556042 -854.515657 HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion benchmark -854.468791 -854.425526 -854.320386 0.0 1.0 2.0 3.0 4.0 test -854.468789 -854.425524 -854.320383 0.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy benchmark 5.0 6.0 7.0 8.0 0.687839 0.68117 0.750207 test 5.0 6.0 7.0 8.0 0.687839 0.68117 0.750207 KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy benchmark 0.808851 0.87994 0.922199 0.927663 0.966302 test 0.808851 0.879941 0.922201 0.927664 0.966303 KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy benchmark 1.006821 1.04062 1.148199 -101.0726 -855.464578 test 1.006823 1.040621 1.148201 -101.0726 -855.464578 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.463555 -855.467334 -855.477112 -855.479113 test -855.463555 -855.467334 -855.477112 -855.479113 PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy benchmark -855.476863 -855.483706 -855.48196 -855.475612 test -855.476863 -855.483706 -855.48196 -855.475612 PotentialEnergy PotentialEnergy Pseudo Species Species Species Species benchmark -855.466146 -855.468585 Si Si Si Si Si test -855.466145 -855.468584 Si Si Si Si Si Species Species Species Species Temperature Temperature Temperature benchmark Si Si Si Si 665.170048 658.720822 725.482711 test Si Si Si Si 665.170048 658.720822 725.482812 Temperature Temperature Temperature Temperature Temperature benchmark 782.193836 850.940447 891.806693 897.089825 934.455493 test 782.19416 850.941148 891.80797 897.090985 934.45686 Temperature Temperature Temperature Total Total Total Total Total benchmark 973.63986 1006.324257 1110.358363 4.0 4.0 4.0 3.99 3.99 test 973.64145 1006.325802 1110.359796 4.0 4.0 4.0 3.99 3.99 Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark 4.0 4.0 4.01 -854.776739 -854.782385 -854.717127 -854.668261 test 4.0 4.0 4.01 -854.776739 -854.782385 -854.717127 -854.66826 TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy benchmark -854.599172 -854.554664 -854.556043 -854.515659 -854.468791 test -854.599172 -854.554662 -854.556042 -854.515657 -854.468789 TotalEnergy TotalEnergy d d d d d d d d f f f benchmark -854.425526 -854.320386 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -854.425524 -854.320383 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f f p p p p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.65 2.65 2.63 2.63 2.62 2.64 2.66 1.37 1.36 test 0.0 0.0 0.0 0.0 0.0 2.64 2.65 2.65 2.63 2.63 2.62 2.64 2.66 1.37 1.36 s s s s s s benchmark 1.35 1.36 1.36 1.37 1.35 1.35 test 1.35 1.36 1.36 1.37 1.35 1.35 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag. Passed. Charge Charge Energy Force Force Force Force Force benchmark 0.0 -0.0 -293.93727816 -2.0352 -2.0352 -2.0352 2.0352 2.0352 test -0.0 0.0 -293.93727867 -2.0352 -2.0352 -2.0352 2.0352 2.0352 Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 2.0352 -293.93727816 0.0 1.0 2.0 -144.6642 C C test 2.0352 -293.93727867 0.0 1.0 2.0 -144.6642 C C Species Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d benchmark C 4.0 4.0 175.37 175.37 0.0 0.0 162.02 162.01 0.0 test C 4.0 4.0 175.38 175.38 0.0 0.0 162.03 162.01 0.0 d f f p p s s benchmark 0.0 0.0 0.0 2.99 2.99 1.01 1.01 test 0.0 0.0 0.0 2.99 2.99 1.01 1.01 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -308.20400256 -0.0 0.0 0.0 0.0 0.0 -0.0 test 0.0 0.0 -308.20400306 0.0 0.0 0.0 0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -308.20400256 0.0 1.0 2.0 -144.6642 C C C test -308.20400306 0.0 1.0 2.0 -144.6642 C C C Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d d f benchmark 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 test 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 f p p s s benchmark 0.0 2.96 2.96 1.04 1.04 test 0.0 2.96 2.96 1.04 1.04 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -308.20400256 0.0 0.0 -0.0 -0.0 0.0 0.0 test 0.0 0.0 -308.20400306 0.0 0.0 0.0 0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -308.20400256 0.0 1.0 2.0 -144.6642 C C C test -308.20400306 0.0 1.0 2.0 -144.6642 C C C Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d d f benchmark 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 test 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 f p p s s benchmark 0.0 2.96 2.96 1.04 1.04 test 0.0 2.96 2.96 1.04 1.04 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ethanol.param .param) 2> test.err.141216.inp=ethanol.param >&2 && mv $(basename ethanol.param .param).castep test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Charge Cq benchmark 0.3 0.28 0.28 0.29 0.54 0.31 -0.87 -0.32 -0.81 0.2 test 0.3 0.28 0.27 0.29 0.54 0.32 -0.88 -0.32 -0.8 0.2 Cq Cq Cq Cq Cq Cq Cq Cq Energy Force benchmark 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498829 -0.36261 test 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498912 -0.36261 Force Force Force Force Force Force Force benchmark -0.04797 -0.27469 0.07803 -0.40079 0.22469 0.40638 0.11289 test -0.04797 -0.27469 0.07803 -0.40079 0.22469 0.40638 0.11289 Force Force Force Force Force Force Force benchmark -0.28921 -0.4022 -0.06202 0.24571 0.10023 -0.48022 0.32546 test -0.28921 -0.4022 -0.06202 0.24571 0.10023 -0.48022 0.32546 Force Force Force Force Force Force Force benchmark -0.1095 0.45741 -0.29361 -0.17146 0.64615 0.56649 0.34661 test -0.1095 0.45741 -0.29361 -0.17146 0.64615 0.56649 0.34661 Force Force Force Force Force FreeEnergy benchmark -0.71915 -0.43214 0.11451 0.49369 -0.0727 -842.66498829 test -0.71915 -0.43214 0.11451 0.4937 -0.07271 -842.66498912 Identity_Diff Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 Ion Ion PS_Energy PS_Energy PS_Energy Pseudo Pseudo Pseudo Species benchmark 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H test 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H Species Species Species Species Species Species Species Species Total benchmark H H H H H C C O 0.7 test H H H H H C C O 0.7 Total Total Total Total Total Total Total Total cs_aniso cs_aniso benchmark 0.72 0.72 0.71 0.46 0.69 4.87 4.32 6.81 8.55 9.29 test 0.72 0.73 0.71 0.46 0.68 4.88 4.32 6.8 8.55 9.29 cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta benchmark 7.26 8.8 14.61 -7.88 34.84 68.03 50.34 0.11 test 7.26 8.8 14.61 -7.88 34.84 68.03 50.34 0.11 cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso benchmark 0.22 0.02 0.92 0.35 0.82 0.74 0.42 0.82 28.24 28.75 test 0.22 0.02 0.92 0.35 0.82 0.74 0.42 0.82 28.24 28.75 cs_iso cs_iso cs_iso cs_iso cs_iso cs_iso cs_iso d d d d d benchmark 28.71 25.44 30.17 25.73 158.25 112.25 304.16 0.0 0.0 0.0 0.0 0.0 test 28.71 25.44 30.17 25.73 158.25 112.25 304.16 0.0 0.0 0.0 0.0 0.0 d d d d eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q benchmark 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 test 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 f f f f f f f f f p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.46 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 p p s s s s s s s s s benchmark 3.04 4.97 0.7 0.72 0.72 0.71 0.46 0.69 1.41 1.28 1.84 test 3.04 4.96 0.7 0.72 0.73 0.71 0.46 0.68 1.41 1.28 1.84 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ethanol.param .param) 2> test.err.141216.inp=ethanol.param >&2 && mv $(basename ethanol.param .param).castep test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Charge Cq benchmark 0.3 0.28 0.27 0.29 0.54 0.31 -0.87 -0.33 -0.8 0.2 test 0.3 0.28 0.28 0.29 0.54 0.31 -0.87 -0.33 -0.8 0.2 Cq Cq Cq Cq Cq Cq Cq Cq Energy Force benchmark 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498829 -0.36261 test 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498911 -0.36261 Force Force Force Force Force Force Force benchmark -0.04797 -0.27469 0.07803 -0.40078 0.22469 0.40638 0.1129 test -0.04797 -0.27469 0.07803 -0.40078 0.22469 0.40638 0.11289 Force Force Force Force Force Force Force benchmark -0.28921 -0.4022 -0.06201 0.24571 0.10023 -0.48022 0.32546 test -0.28921 -0.4022 -0.06201 0.24571 0.10023 -0.48022 0.32546 Force Force Force Force Force Force Force benchmark -0.1095 0.45742 -0.29361 -0.17146 0.64616 0.56647 0.34661 test -0.1095 0.45742 -0.29361 -0.17146 0.64616 0.56647 0.34661 Force Force Force Force Force FreeEnergy benchmark -0.71916 -0.43214 0.11453 0.49367 -0.07266 -842.66498829 test -0.71916 -0.43215 0.11453 0.49367 -0.07266 -842.66498911 Identity_Diff Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 Ion Ion PS_Energy PS_Energy PS_Energy Pseudo Pseudo Pseudo Species benchmark 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H test 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H Species Species Species Species Species Species Species Species Total benchmark H H H H H C C O 0.7 test H H H H H C C O 0.7 Total Total Total Total Total Total Total Total d d d d d benchmark 0.72 0.73 0.71 0.46 0.69 4.87 4.33 6.8 0.0 0.0 0.0 0.0 0.0 test 0.72 0.72 0.71 0.46 0.69 4.87 4.33 6.8 0.0 0.0 0.0 0.0 0.0 d d d d eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q benchmark 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 test 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 f f f f f f f f f p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 p p s s s s s s s s s benchmark 3.04 4.96 0.7 0.72 0.73 0.71 0.46 0.69 1.41 1.28 1.84 test 3.04 4.96 0.7 0.72 0.72 0.71 0.46 0.69 1.41 1.28 1.84 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag. Passed. Charge Charge Charge Charge Charge Energy Force Force benchmark 0.31 0.31 0.31 0.31 -1.24 -218.66764496 0.18853 0.18853 test 0.31 0.31 0.31 0.31 -1.24 -218.66764531 0.18853 0.18853 Force Force Force Force Force Force Force benchmark 0.18853 -0.18853 -0.18853 0.18853 -0.18853 0.18853 -0.18853 test 0.18853 -0.18853 -0.18853 0.18853 -0.18853 0.18853 -0.18853 Force Force Force Force Force Force FreeEnergy benchmark 0.18853 -0.18853 -0.18853 0.0 0.0 0.0 -218.66764496 test 0.18853 -0.18853 -0.18853 0.0 0.0 0.0 -218.66764531 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 Pseudo Pseudo Species Species Species Species Species Total Total benchmark C H H H H H C 0.69 0.69 test C H H H H H C 0.69 0.69 Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta benchmark 0.69 0.69 5.24 9.31 9.31 9.31 9.31 0.0 0.0 test 0.69 0.69 5.24 9.31 9.31 9.31 9.31 -0.0 0.0 cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d benchmark 0.0 0.0 0.0 0.0 30.74 30.74 30.74 30.74 186.25 0.0 0.0 test 0.0 0.0 0.0 0.0 30.74 30.74 30.74 30.74 186.25 0.0 0.0 d d d f f f f f p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.64 0.69 0.69 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.64 0.69 0.69 s s s benchmark 0.69 0.69 1.6 test 0.69 0.69 1.6 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag. Passed. Charge Charge Charge Charge Charge Energy Force Force benchmark 0.29 0.29 0.29 0.29 -1.17 -216.09462013 0.82147 0.82147 test 0.29 0.29 0.29 0.29 -1.17 -216.09462013 0.82147 0.82147 Force Force Force Force Force Force Force benchmark 0.82147 -0.82147 -0.82147 0.82147 -0.82147 0.82147 -0.82147 test 0.82147 -0.82147 -0.82147 0.82147 -0.82147 0.82147 -0.82147 Force Force Force Force Force Force FreeEnergy benchmark 0.82147 -0.82147 -0.82147 0.0 0.0 0.0 -216.09462013 test 0.82147 -0.82147 -0.82147 0.0 0.0 0.0 -216.09462013 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -144.1916 -12.0747 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -144.1916 -12.0747 Pseudo Pseudo Species Species Species Species Species Total Total benchmark C H H H H H C 0.71 0.71 test C H H H H H C 0.71 0.71 Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta benchmark 0.71 0.71 5.17 8.58 8.58 8.58 8.58 -0.0 0.0 test 0.71 0.71 5.17 8.58 8.58 8.58 8.58 0.0 0.0 cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d benchmark 0.0 0.0 0.0 0.0 30.14 30.14 30.14 30.14 2.84 0.0 0.0 test 0.0 0.0 0.0 0.0 30.14 30.14 30.14 30.14 2.84 0.0 0.0 d d d f f f f f p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.65 0.71 0.71 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.65 0.71 0.71 s s s benchmark 0.71 0.71 1.52 test 0.71 0.71 1.52 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag. Passed. Charge Charge Charge Charge Charge Energy Force Force benchmark 0.3 0.3 0.3 0.3 -1.21 -218.84895754 0.24076 0.24076 test 0.3 0.3 0.3 0.3 -1.21 -218.84895789 0.24076 0.24076 Force Force Force Force Force Force Force benchmark 0.24076 -0.24076 -0.24076 0.24076 -0.24076 0.24076 -0.24076 test 0.24076 -0.24076 -0.24076 0.24076 -0.24076 0.24076 -0.24076 Force Force Force Force Force Force FreeEnergy benchmark 0.24076 -0.24076 -0.24076 0.0 0.0 0.0 -218.84895754 test 0.24076 -0.24076 -0.24076 0.0 0.0 0.0 -218.84895789 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 Pseudo Pseudo Species Species Species Species Species Total Total benchmark C H H H H H C 0.7 0.7 test C H H H H H C 0.7 0.7 Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta benchmark 0.7 0.7 5.21 9.32 9.32 9.32 9.32 -0.0 0.0 test 0.7 0.7 5.21 9.32 9.32 9.32 9.32 -0.0 0.0 cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d benchmark 0.0 0.0 0.0 0.0 30.25 30.25 30.25 30.25 194.24 0.0 0.0 test 0.0 0.0 0.0 0.0 30.25 30.25 30.25 30.25 194.24 0.0 0.0 d d d f f f f f p p p p p s s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.69 0.7 0.7 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.69 0.7 0.7 s s s benchmark 0.7 0.7 1.53 test 0.7 0.7 1.53 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-hf-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-hf-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-hf-mag. Passed. AbsSpin Charge Energy Force Force Force Identity_Diff Ion benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 test 1.0 -0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 PS_Energy Pseudo Species Spin Spin Total d f hf_iso p s benchmark -12.3589 H H 1.0 1.0 1.0 0.0 0.0 -1227.0 0.0 1.0 test -12.3589 H H 1.0 1.0 1.0 0.0 0.0 -1227.0 0.0 1.0 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag. Passed. AbsSpin Charge Energy Force Force Force Identity_Diff Ion benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 test 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 PS_Energy Pseudo Species Spin Spin Total cs_aniso cs_eta cs_iso d benchmark -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 test -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 f p s benchmark 0.0 0.0 1.0 test 0.0 0.0 1.0 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag. Passed. AbsSpin Charge Energy Force Force Force Identity_Diff Ion benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 test 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 PS_Energy Pseudo Species Spin Spin Total cs_aniso cs_eta cs_iso d benchmark -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 test -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 f p s benchmark 0.0 0.0 1.0 test 0.0 0.0 1.0 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename CeO2-distorted-base.param .param) 2> test.err.141216.inp=CeO2-distorted-base.param >&2 && mv $(basename CeO2-distorted-base.param .param).castep test.out.141216.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. AbsSpin Energy Force Force Force Force Force benchmark 2.08069 -1936.47596043 -1.26421 -1.33839 -1.0909 1.26421 1.33839 test 2.08069 -1936.47596043 -1.26421 -1.33839 -1.0909 1.26421 1.33839 Force Force Force Force FreeEnergy Identity_Diff benchmark 1.0909 0.0 0.0 -0.0 -1936.52107732 0.0 test 1.0909 0.0 0.0 0.0 -1936.52107732 0.0 Identity_Diff PS_Energy PS_Energy Pseudo Pseudo Spin Stress benchmark 0.0 -1055.1626 -429.2137 Ce O 2.0 -19.5055 test 0.0 -1055.1626 -429.2137 Ce O 2.0 -19.5055 Stress Stress Stress Stress Stress benchmark 11.759 9.58454 -18.1638 10.1469 -22.3422 test 11.759 9.58454 -18.1638 10.1469 -22.3422 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename CeO2-distorted-cont.param .param) 2> test.err.141216.inp=CeO2-distorted-cont.param >&2 && mv $(basename CeO2-distorted-cont.param .param).castep test.out.141216.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. AbsSpin Energy Force Force Force Force Force benchmark 2.08015 -1936.64429464 -1.24748 -1.32068 -1.07646 1.24748 1.32068 test 2.0799 -1936.64428068 -1.24993 -1.32327 -1.07858 1.24993 1.32327 Force Force Force Force FreeEnergy Identity_Diff benchmark 1.07646 -0.0 0.0 0.0 -1936.68619009 0.0 test 1.07858 0.0 0.0 -0.0 -1936.68615116 0.0 Identity_Diff PS_Energy PS_Energy Pseudo Pseudo Spin Stress benchmark 0.0 -1055.1626 -429.2137 Ce O 2.0 -18.6384 test 0.0 -1055.1626 -429.2137 Ce O 2.0 -18.5124 Stress Stress Stress Stress Stress benchmark 11.607 9.46069 -17.3141 10.0158 -21.4384 test 11.5613 9.42346 -17.1933 9.97639 -21.3014 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-1-grid.param .param) 2> test.err.141216.inp=Si2-1-grid.param >&2 && mv $(basename Si2-1-grid.param .param).castep test.out.141216.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -215.28247608 0.0 0.0 0.0 0.0 0.0 -0.0 test 0.0 0.0 -215.28247608 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 519.014 519.014 519.014 104.271 104.271 373.07 420.676 test 519.014 519.014 519.014 104.25 104.25 373.088 420.68 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 497.361 497.361 136.024 136.024 413.759 413.759 470.079 test 497.358 497.358 136.02 136.02 413.759 413.759 470.08 Phonon Pseudo Species Species Total Total d d f f p p benchmark 470.079 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 test 470.08 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 q q q q q q q q q s s benchmark 0.0 0.0 0.0 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 test 0.0 0.0 0.0 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-2-interp.param .param) 2> test.err.141216.inp=Si2-2-interp.param >&2 && mv $(basename Si2-2-interp.param .param).castep test.out.141216.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Force Force Force Force Force Force Identity_Diff Ion benchmark 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 1.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 Ion PS_Energy Phonon Phonon Phonon Phonon Phonon benchmark 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 test 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.014 519.014 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 519.015 104.266 104.266 373.085 420.677 497.359 497.359 test 519.014 104.25 104.25 373.088 420.68 497.358 497.358 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo benchmark 136.019 136.019 413.759 413.759 470.082 470.082 Si test 136.02 136.02 413.759 413.759 470.08 470.08 Si Species Species Total Total d d f f p p q q q benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 q q q q q q s s benchmark 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 test 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-3-interp.param .param) 2> test.err.141216.inp=Si2-3-interp.param >&2 && mv $(basename Si2-3-interp.param .param).castep test.out.141216.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Force Force Force Force Force Force Identity_Diff Ion benchmark 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 1.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 Ion PS_Energy Phonon Phonon Phonon Phonon Phonon benchmark 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 test 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.014 519.014 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 519.015 16.2315 16.2315 41.374 518.375 518.375 518.669 test 519.014 16.2305 16.2305 41.3738 518.374 518.374 518.668 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 32.2744 32.2744 82.4036 516.466 516.466 517.574 47.9455 test 32.2724 32.2724 82.4031 516.465 516.465 517.573 47.9427 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 47.9455 122.756 513.332 513.332 515.569 63.0689 63.0689 test 47.9427 122.756 513.331 513.331 515.568 63.0653 63.0653 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 162.121 509.058 509.058 512.41 77.4682 77.4682 200.216 test 162.12 509.057 509.057 512.409 77.464 77.464 200.215 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 503.793 503.793 507.802 90.9507 90.9507 236.791 497.772 test 503.793 503.793 507.801 90.9461 90.9461 236.79 497.771 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 497.772 501.434 103.286 103.286 271.628 491.328 491.328 test 497.771 501.434 103.281 103.281 271.627 491.327 491.327 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 493.017 114.183 114.183 304.534 482.301 484.903 484.903 test 493.016 114.178 114.178 304.533 482.3 484.903 484.903 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 123.288 123.288 335.343 469.102 479.027 479.027 130.203 test 123.283 123.283 335.342 469.101 479.027 479.027 130.198 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 130.203 363.902 453.303 474.271 474.271 134.544 134.544 test 130.198 363.901 453.302 474.271 474.271 134.538 134.538 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 390.079 434.852 471.162 471.162 136.026 136.026 413.76 test 390.079 434.852 471.162 471.162 136.021 136.021 413.759 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 413.76 470.08 470.08 135.606 143.259 410.679 412.491 test 413.759 470.08 470.08 135.603 143.252 410.678 412.491 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 470.55 471.743 134.199 161.939 402.514 409.024 471.978 test 470.549 471.744 134.196 161.933 402.512 409.023 471.977 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 475.699 131.838 185.338 391.012 404.631 474.281 480.293 test 475.699 131.833 185.333 391.011 404.631 474.28 480.293 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 128.5 206.711 377.36 401.638 477.348 484.482 124.161 test 128.494 206.708 377.359 401.638 477.346 484.483 124.153 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 220.242 362.11 403.187 481.037 487.874 118.797 222.334 test 220.24 362.11 403.187 481.035 487.874 118.788 222.333 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 345.379 411.477 485.185 490.488 112.393 213.272 326.983 test 345.379 411.478 485.184 490.488 112.382 213.27 326.983 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 425.667 489.621 492.594 104.944 196.041 306.539 442.774 test 425.668 489.619 492.594 104.932 196.039 306.54 442.775 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 494.171 494.576 96.461 173.83 283.591 460.017 496.808 test 494.169 494.576 96.4486 173.828 283.592 460.018 496.808 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 498.67 86.9773 149.075 257.731 475.667 499.536 502.97 test 498.668 86.9648 149.073 257.733 475.667 499.536 502.967 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 76.5473 123.534 228.713 488.877 502.813 506.937 65.2494 test 76.5351 123.532 228.714 488.877 502.813 506.935 65.2381 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 98.5021 196.502 499.379 506.489 510.463 53.1853 74.9109 test 98.4998 196.504 499.379 506.488 510.461 53.1755 74.9087 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 161.286 507.26 510.259 513.459 40.4785 53.3385 123.446 test 161.288 507.26 510.258 513.457 40.4707 53.3365 123.447 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 512.809 513.741 515.854 27.2718 33.9498 83.5136 516.399 test 512.809 513.74 515.853 27.2664 33.9483 83.5144 516.398 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 516.555 517.599 13.7228 16.4312 42.1283 518.382 518.384 test 516.554 517.598 13.72 16.4304 42.1287 518.381 518.383 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 518.66 -0.026685 -0.026685 -0.026685 519.015 519.015 519.015 test 518.658 -0.026685 -0.026685 -0.026685 519.014 519.014 519.014 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 13.8248 13.8248 40.2379 518.368 518.614 518.614 27.4819 test 13.8234 13.8234 40.2383 518.367 518.612 518.612 27.479 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 27.4819 80.3178 516.371 517.433 517.433 40.7895 40.7895 test 27.479 80.3187 516.37 517.432 517.432 40.7852 40.7852 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 120.059 512.871 515.549 515.549 53.5402 53.5402 159.239 test 120.06 512.87 515.547 515.547 53.5347 53.5347 159.24 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 507.636 513.083 513.083 65.4934 65.4934 197.582 500.401 test 507.636 513.081 513.081 65.4868 65.4868 197.584 500.402 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 510.206 510.206 76.3747 76.3747 234.755 490.905 507.131 test 510.204 510.204 76.3672 76.3672 234.757 490.907 507.128 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 507.131 85.8827 85.8827 270.353 478.952 504.101 504.101 test 507.128 85.8744 85.8744 270.356 478.954 504.098 504.098 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 93.7059 93.7059 303.87 464.489 501.377 501.377 99.5492 test 93.6972 93.6972 303.873 464.492 501.375 501.375 99.5401 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 99.5492 334.519 447.822 499.211 499.211 103.166 103.166 test 99.5401 334.522 447.825 499.208 499.208 103.156 103.156 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 360.336 430.548 497.815 497.815 104.391 104.391 373.05 test 360.338 430.552 497.812 497.812 104.381 104.381 373.051 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 420.708 497.333 497.333 105.039 111.407 371.966 420.301 test 420.712 497.33 497.33 105.029 111.399 371.968 420.306 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 496.813 497.154 107.179 129.396 368.886 419.112 495.325 test 496.81 497.151 107.17 129.39 368.887 419.116 495.323 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 496.563 111.317 152.45 364.378 417.195 493.073 495.433 test 496.56 111.309 152.445 364.379 417.199 493.07 495.431 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 118.036 175.369 359.584 414.559 490.351 493.652 127.694 test 118.028 175.365 359.584 414.561 490.349 493.651 127.687 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 193.918 356.376 411.08 487.506 491.226 140.197 204.616 test 193.915 356.376 411.082 487.504 491.226 140.192 204.614 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 356.999 406.465 484.902 488.369 154.922 205.801 362.58 test 356.998 406.466 484.9 488.369 154.917 205.798 362.58 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 400.3 482.893 485.509 170.742 198.649 371.898 392.258 test 400.3 482.892 485.51 170.739 198.645 371.897 392.257 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 481.808 483.197 186.032 186.032 382.464 382.464 481.892 test 481.807 483.198 186.028 186.028 382.463 382.463 481.892 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 481.892 182.689 182.689 384.626 384.626 481.281 481.281 test 481.892 182.685 182.685 384.625 384.625 481.282 481.282 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 173.625 173.625 390.401 390.401 479.52 479.52 161.29 test 173.621 173.621 390.4 390.4 479.52 479.52 161.285 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 161.29 398.107 398.107 476.851 476.851 148.825 148.825 test 161.285 398.106 398.106 476.851 476.851 148.82 148.82 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 405.8 405.8 473.773 473.773 139.501 139.501 411.579 test 405.799 405.799 473.773 473.773 139.496 139.496 411.578 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 411.579 471.148 471.148 136.026 136.026 413.76 413.76 test 411.578 471.148 471.148 136.021 136.021 413.759 413.759 Phonon Phonon Pseudo Species Species Total Total d d f f benchmark 470.08 470.08 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 test 470.08 470.08 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 p p q q q q q q q q q q benchmark 2.66 2.66 0.0 0.0 0.0 0.042 0.042 0.0 0.083 0.083 0.0 0.125 test 2.66 2.66 0.0 0.0 0.0 0.042 0.042 0.0 0.083 0.083 0.0 0.125 q q q q q q q q q q q benchmark 0.125 0.0 0.167 0.167 0.0 0.208 0.208 0.0 0.25 0.25 0.0 test 0.125 0.0 0.167 0.167 0.0 0.208 0.208 0.0 0.25 0.25 0.0 q q q q q q q q q q q benchmark 0.292 0.292 0.0 0.333 0.333 0.0 0.375 0.375 0.0 0.417 0.417 test 0.292 0.292 0.0 0.333 0.333 0.0 0.375 0.375 0.0 0.417 0.417 q q q q q q q q q q q benchmark 0.0 0.458 0.458 0.0 0.5 0.5 0.0 0.529 0.529 0.059 0.559 test 0.0 0.458 0.458 0.0 0.5 0.5 0.0 0.529 0.529 0.059 0.559 q q q q q q q q q q q benchmark 0.559 0.118 0.588 0.588 0.176 0.618 0.618 0.235 0.647 0.647 0.294 test 0.559 0.118 0.588 0.588 0.176 0.618 0.618 0.235 0.647 0.647 0.294 q q q q q q q q q q q benchmark 0.676 0.676 0.353 0.706 0.706 0.412 0.735 0.735 0.471 0.765 0.765 test 0.676 0.676 0.353 0.706 0.706 0.412 0.735 0.735 0.471 0.765 0.765 q q q q q q q q q q q benchmark 0.529 0.794 0.794 0.588 0.824 0.824 0.647 0.853 0.853 0.706 0.882 test 0.529 0.794 0.794 0.588 0.824 0.824 0.647 0.853 0.853 0.706 0.882 q q q q q q q q q q q benchmark 0.882 0.765 0.912 0.912 0.824 0.941 0.941 0.882 0.971 0.971 0.941 test 0.882 0.765 0.912 0.912 0.824 0.941 0.941 0.882 0.971 0.971 0.941 q q q q q q q q q q q benchmark 1.0 1.0 1.0 0.955 0.955 0.955 0.909 0.909 0.909 0.864 0.864 test 1.0 1.0 1.0 0.955 0.955 0.955 0.909 0.909 0.909 0.864 0.864 q q q q q q q q q q q benchmark 0.864 0.818 0.818 0.818 0.773 0.773 0.773 0.727 0.727 0.727 0.682 test 0.864 0.818 0.818 0.818 0.773 0.773 0.773 0.727 0.727 0.727 0.682 q q q q q q q q q q q benchmark 0.682 0.682 0.636 0.636 0.636 0.591 0.591 0.591 0.545 0.545 0.545 test 0.682 0.682 0.636 0.636 0.636 0.591 0.591 0.591 0.545 0.545 0.545 q q q q q q q q q q q benchmark 0.5 0.5 0.5 0.5 0.528 0.472 0.5 0.556 0.444 0.5 0.583 test 0.5 0.5 0.5 0.5 0.528 0.472 0.5 0.556 0.444 0.5 0.583 q q q q q q q q q q q benchmark 0.417 0.5 0.611 0.389 0.5 0.639 0.361 0.5 0.667 0.333 0.5 test 0.417 0.5 0.611 0.389 0.5 0.639 0.361 0.5 0.667 0.333 0.5 q q q q q q q q q q q benchmark 0.694 0.306 0.5 0.722 0.278 0.5 0.75 0.25 0.5 0.708 0.208 test 0.694 0.306 0.5 0.722 0.278 0.5 0.75 0.25 0.5 0.708 0.208 q q q q q q q q q q q benchmark 0.5 0.667 0.167 0.5 0.625 0.125 0.5 0.583 0.083 0.5 0.542 test 0.5 0.667 0.167 0.5 0.625 0.125 0.5 0.583 0.083 0.5 0.542 q q q q s s benchmark 0.042 0.5 0.5 0.0 1.34 1.34 test 0.042 0.5 0.5 0.0 1.34 1.34 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-OTF-1.param .param) 2> test.err.141216.inp=Si2-OTF-1.param >&2 && mv $(basename Si2-OTF-1.param .param).castep test.out.141216.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -323.25802111 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -323.25804178 0.0 0.0 0.0 -0.0 0.0 -0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -323.25802111 0.0 1.0 2.0 -155.7488 Si Si Si test -323.25804178 0.0 1.0 2.0 -155.7488 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 test 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-OTF-2.param .param) 2> test.err.141216.inp=Si2-OTF-2.param >&2 && mv $(basename Si2-OTF-2.param .param).castep test.out.141216.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -323.25802112 0.0 0.0 -0.0 0.0 0.0 0.0 test 0.0 0.0 -323.25804178 0.0 0.0 -0.0 -0.0 0.0 0.0 FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species benchmark -323.25802112 0.0 1.0 2.0 -155.7488 Si Si Si test -323.25804178 0.0 1.0 2.0 -155.7488 Si Si Si Total Total d d f f p p s s benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 test 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-1-bfgs.param .param) 2> test.err.141216.inp=TiO2-geom-1-bfgs.param >&2 && mv $(basename TiO2-geom-1-bfgs.param .param).castep test.out.141216.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Energy benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 Energy Energy Energy Energy benchmark -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 test -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 Energy Force Force Force Force Force Force benchmark -2293.67273575 -0.30173 -0.30173 0.0 0.30173 0.30173 -0.0 test -2293.67273575 -0.30173 -0.30173 -0.0 0.30173 0.30173 0.0 Force Force Force Force Force Force Force benchmark -0.30173 0.30173 -0.0 0.30173 -0.30173 0.0 0.0 test -0.30173 0.30173 0.0 0.30173 -0.30173 -0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.29761 0.29761 test 0.0 0.0 0.0 0.0 0.0 0.29761 0.29761 Force Force Force Force Force Force Force benchmark 0.0 -0.29761 -0.29761 -0.0 0.29761 -0.29761 0.0 test -0.0 -0.29761 -0.29761 0.0 0.29761 -0.29761 0.0 Force Force Force Force Force Force Force benchmark -0.29761 0.29761 0.0 0.0 0.0 0.0 0.0 test -0.29761 0.29761 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.02029 0.02029 0.0 -0.02029 -0.02029 test 0.0 0.0 0.02029 0.02029 -0.0 -0.02029 -0.02029 Force Force Force Force Force Force Force benchmark -0.0 0.02029 -0.02029 -0.0 -0.02029 0.02029 0.0 test 0.0 0.02029 -0.02029 0.0 -0.02029 0.02029 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 -0.0017 test 0.0 0.0 0.0 0.0 0.0 0.0 -0.0017 Force Force Force Force Force Force Force benchmark -0.0017 0.0 0.0017 0.0017 -0.0 -0.0017 0.0017 test -0.0017 0.0 0.0017 0.0017 -0.0 -0.0017 0.0017 Force Force Force Force Force Force Force benchmark -0.0 0.0017 -0.0017 0.0 0.0 0.0 0.0 test -0.0 0.0017 -0.0017 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 -0.0017 -0.0017 0.0 0.0017 test 0.0 0.0 0.0 -0.0017 -0.0017 0.0 0.0017 Force Force Force Force Force Force Force benchmark 0.0017 -0.0 -0.0017 0.0017 -0.0 0.0017 -0.0017 test 0.0017 -0.0 -0.0017 0.0017 -0.0 0.0017 -0.0017 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 PS_Energy Pseudo Pseudo Species Species Species Species Species benchmark -262.9646 O Ti O O O O Ti test -262.9646 O Ti O O O O Ti Species Stress Stress Stress Stress Stress Stress Stress benchmark Ti -10.0777 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 test Ti -10.0777 0.0 -0.0 -10.0777 0.0 -12.7829 -10.0777 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 test 0.0 -0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 test -0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 -10.0777 test -10.0777 0.0 -12.7829 -10.0777 0.0 -0.0 -10.0777 Stress Stress Total Total Total Total Total Total d d d benchmark 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 test 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 d d d dEtot/dlogE f f f f f f p p p p benchmark 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 test 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 p p s s s s s s benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-1-lbfgs.param .param) 2> test.err.141216.inp=TiO2-geom-1-lbfgs.param >&2 && mv $(basename TiO2-geom-1-lbfgs.param .param).castep test.out.141216.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Energy benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 Energy Energy Energy Energy benchmark -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 test -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 Energy Force Force Force Force Force Force benchmark -2293.67273575 -0.30173 -0.30173 0.0 0.30173 0.30173 -0.0 test -2293.67273575 -0.30173 -0.30173 -0.0 0.30173 0.30173 0.0 Force Force Force Force Force Force Force benchmark -0.30173 0.30173 -0.0 0.30173 -0.30173 0.0 0.0 test -0.30173 0.30173 0.0 0.30173 -0.30173 -0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.29761 0.29761 test 0.0 0.0 0.0 0.0 0.0 0.29761 0.29761 Force Force Force Force Force Force Force benchmark 0.0 -0.29761 -0.29761 -0.0 0.29761 -0.29761 0.0 test -0.0 -0.29761 -0.29761 0.0 0.29761 -0.29761 0.0 Force Force Force Force Force Force Force benchmark -0.29761 0.29761 0.0 0.0 0.0 0.0 0.0 test -0.29761 0.29761 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.02029 0.02029 0.0 -0.02029 -0.02029 test 0.0 0.0 0.02029 0.02029 -0.0 -0.02029 -0.02029 Force Force Force Force Force Force Force benchmark -0.0 0.02029 -0.02029 -0.0 -0.02029 0.02029 0.0 test 0.0 0.02029 -0.02029 0.0 -0.02029 0.02029 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 -0.0017 test 0.0 0.0 0.0 0.0 0.0 0.0 -0.0017 Force Force Force Force Force Force Force benchmark -0.0017 0.0 0.0017 0.0017 -0.0 -0.0017 0.0017 test -0.0017 0.0 0.0017 0.0017 -0.0 -0.0017 0.0017 Force Force Force Force Force Force Force benchmark -0.0 0.0017 -0.0017 0.0 0.0 0.0 0.0 test -0.0 0.0017 -0.0017 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 -0.0017 -0.0017 0.0 0.0017 test 0.0 0.0 0.0 -0.0017 -0.0017 0.0 0.0017 Force Force Force Force Force Force Force benchmark 0.0017 -0.0 -0.0017 0.0017 -0.0 0.0017 -0.0017 test 0.0017 -0.0 -0.0017 0.0017 -0.0 0.0017 -0.0017 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 PS_Energy Pseudo Pseudo Species Species Species Species Species benchmark -262.9646 O Ti O O O O Ti test -262.9646 O Ti O O O O Ti Species Stress Stress Stress Stress Stress Stress Stress benchmark Ti -10.0777 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 test Ti -10.0777 0.0 -0.0 -10.0777 0.0 -12.7829 -10.0777 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 test 0.0 -0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 test -0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 -0.0 Stress Stress Stress Stress Stress Stress Stress benchmark -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 -10.0777 test -10.0777 0.0 -12.7829 -10.0777 0.0 -0.0 -10.0777 Stress Stress Total Total Total Total Total Total d d d benchmark 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 test 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 d d d dEtot/dlogE f f f f f f p p p p benchmark 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 test 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 p p s s s s s s benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-2-bfgs.param .param) 2> test.err.141216.inp=TiO2-geom-2-bfgs.param >&2 && mv $(basename TiO2-geom-2-bfgs.param .param).castep test.out.141216.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Energy benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2289.51463319 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2289.51463319 Energy Force Force Force Force Force Force benchmark -2293.67273406 -6.31714 -6.31714 -0.0 6.31714 6.31714 0.0 test -2293.67273406 -6.31714 -6.31714 0.0 6.31714 6.31714 -0.0 Force Force Force Force Force Force Force benchmark -6.31714 6.31714 0.0 6.31714 -6.31714 0.0 0.0 test -6.31714 6.31714 -0.0 6.31714 -6.31714 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 -0.00051 -0.00051 test 0.0 0.0 0.0 0.0 0.0 -0.00051 -0.00051 Force Force Force Force Force Force Force benchmark 0.0 0.00051 0.00051 -0.0 -0.00051 0.00051 0.0 test -0.0 0.00051 0.00051 0.0 -0.00051 0.00051 -0.0 Force Force Force Force Force Force Force benchmark 0.00051 -0.00051 -0.0 0.0 0.0 0.0 0.0 test 0.00051 -0.00051 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 -0.00051 -0.00051 0.0 0.00051 0.00051 test 0.0 0.0 -0.00051 -0.00051 -0.0 0.00051 0.00051 Force Force Force Force Force Force Force benchmark -0.0 -0.00051 0.00051 0.0 0.00051 -0.00051 -0.0 test 0.0 -0.00051 0.00051 -0.0 0.00051 -0.00051 0.0 Force Force Force Force Force Force Identity_Diff benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo benchmark 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O test 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O Pseudo Species Species Species Species Species Species Stress benchmark Ti O O O O Ti Ti -31.187 test Ti O O O O Ti Ti -31.187 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -31.187 0.0 -71.7825 -31.187 0.0 test 0.0 0.0 -31.187 0.0 -71.7825 -31.187 0.0 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 -31.187 0.0 -71.7825 -31.187 0.0 0.0 test 0.0 -31.187 0.0 -71.7825 -31.187 0.0 0.0 Stress Stress Stress Total Total Total Total Total Total d benchmark -31.187 0.0 -71.7825 6.61 6.61 6.61 6.61 2.78 2.78 0.0 test -31.187 0.0 -71.7825 6.61 6.61 6.61 6.61 2.78 2.78 0.0 d d d d d f f f f f f p p p p benchmark 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 test 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 p p s s s s s s benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-2-lbfgs.param .param) 2> test.err.141216.inp=TiO2-geom-2-lbfgs.param >&2 && mv $(basename TiO2-geom-2-lbfgs.param .param).castep test.out.141216.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Energy Force benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.66769243 -0.00061 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.66769243 -0.00061 Force Force Force Force Force Force Force benchmark -0.00061 0.0 0.00061 0.00061 -0.0 -0.00061 0.00061 test -0.00061 0.0 0.00061 0.00061 -0.0 -0.00061 0.00061 Force Force Force Force Force Force Force benchmark -0.0 0.00061 -0.00061 0.0 0.0 0.0 0.0 test 0.0 0.00061 -0.00061 -0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 -0.00061 -0.00061 0.0 0.00061 test 0.0 0.0 0.0 -0.00061 -0.00061 0.0 0.00061 Force Force Force Force Force Force Force benchmark 0.00061 -0.0 -0.00061 0.00061 -0.0 0.00061 -0.00061 test 0.00061 -0.0 -0.00061 0.00061 0.0 0.00061 -0.00061 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 PS_Energy Pseudo Pseudo Species Species Species Species Species benchmark -262.9646 O Ti O O O O Ti test -262.9646 O Ti O O O O Ti Species Stress Stress Stress Stress Stress Stress benchmark Ti -0.038605 0.0 0.0 -0.038605 0.0 0.05596 test Ti -0.038604 0.0 0.0 -0.038604 0.0 0.05596 Stress Stress Stress Stress Stress Stress Total benchmark -0.038605 0.0 0.0 -0.038605 0.0 0.05596 6.61 test -0.038604 0.0 0.0 -0.038604 0.0 0.05596 6.61 Total Total Total Total Total d d d d d d f f benchmark 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 test 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 f f f f p p p p p p s s s s s benchmark 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 1.86 1.86 0.17 test 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 1.86 1.86 0.17 s benchmark 0.17 test 0.17 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-3-cst-bin.param .param) 2> test.err.141216.inp=TiO2-geom-3-cst-bin.param >&2 && mv $(basename TiO2-geom-3-cst-bin.param .param).castep test.out.141216.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Eigenvalue Eigenvalue benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -27.188724 -26.501427 test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -27.188797 -26.501487 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -25.978406 -25.872518 -15.127621 -14.423902 -13.758976 -13.383824 test -25.978461 -25.872565 -15.127704 -14.423972 -13.759068 -13.383893 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -13.264562 -12.686415 -12.029939 -11.374908 -11.239109 -10.664205 test -13.264629 -12.686472 -12.029995 -11.374958 -11.239162 -10.664246 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -10.620193 -9.939324 -26.574068 -26.220595 -26.113659 -26.047634 test -10.620232 -9.939362 -26.574132 -26.220654 -26.113714 -26.047684 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -14.228076 -14.146601 -14.138873 -13.706541 -13.438069 -12.650557 test -14.228149 -14.146685 -14.13896 -13.706614 -13.438129 -12.650607 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -12.323678 -12.026851 -11.700374 -11.190076 -10.874773 -10.245252 test -12.323746 -12.026901 -11.700425 -11.190125 -10.874814 -10.245297 Energy Energy Force Force Force Force benchmark -2289.51727758 -2293.67257822 -6.3141 -6.3141 -0.0 6.3141 test -2289.51724437 -2293.67273345 -6.31431 -6.31431 0.0 6.31431 Force Force Force Force Force Force Force benchmark 6.3141 0.0 -6.3141 6.3141 -0.0 6.3141 -6.3141 test 6.31431 -0.0 -6.31431 6.31431 -0.0 6.31431 -6.31431 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark -0.00013 -0.00013 0.0 0.00013 0.00013 -0.0 -0.00013 test -0.00015 -0.00015 0.0 0.00015 0.00015 -0.0 -0.00015 Force Force Force Force Force Force Force benchmark 0.00013 -0.0 0.00013 -0.00013 0.0 0.0 0.0 test 0.00015 -0.0 0.00015 -0.00015 0.0 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 0.0 -0.00013 -0.00013 0.0 test 0.0 0.0 0.0 0.0 -0.00015 -0.00015 0.0 Force Force Force Force Force Force Force benchmark 0.00013 0.00013 -0.0 -0.00013 0.00013 -0.0 0.00013 test 0.00015 0.00015 -0.0 -0.00015 0.00015 -0.0 0.00015 Force Force Force Force Force Force Force benchmark -0.00013 0.0 0.0 0.0 0.0 0.0 0.0 test -0.00015 0.0 0.0 0.0 0.0 0.0 0.0 Force Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 PS_Energy Pseudo Pseudo Species Species Species Species Species benchmark -262.9646 O Ti O O O O Ti test -262.9646 O Ti O O O O Ti Species Stress Stress Stress Stress Stress Stress Stress benchmark Ti -31.1622 0.0 0.0 -31.1622 0.0 -71.7248 -31.1622 test Ti -31.1679 0.0 0.0 -31.1679 0.0 -71.7362 -31.1679 Stress Stress Stress Stress Stress Stress Stress benchmark 0.0 0.0 -31.1622 0.0 -71.7248 -31.1622 0.0 test 0.0 0.0 -31.1679 0.0 -71.7362 -31.1679 0.0 Stress Stress Stress Stress Total Total Total Total Total benchmark 0.0 -31.1622 0.0 -71.7248 6.61 6.61 6.61 6.61 2.78 test 0.0 -31.1679 0.0 -71.7362 6.61 6.61 6.61 6.61 2.78 Total d d d d d d f f f f f f k benchmark 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 -0.25 test 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 -0.25 k k k k k p p p p p p s s benchmark -0.25 0.0 0.25 -0.25 0.333 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 test -0.25 0.0 0.25 -0.25 0.333 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 s s s s benchmark 1.86 1.86 0.17 0.17 test 1.86 1.86 0.17 0.17 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-4-reuse.param .param) 2> test.err.141216.inp=TiO2-geom-4-reuse.param >&2 && mv $(basename TiO2-geom-4-reuse.param .param).castep test.out.141216.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. Passed. Charge Charge Charge Charge Charge Charge Energy Force benchmark -0.6 -0.6 -0.6 -0.6 1.2 1.2 -2296.09602549 0.05955 test -0.6 -0.6 -0.6 -0.6 1.2 1.2 -2296.09602517 0.05974 Force Force Force Force Force Force Force benchmark 0.05955 -0.0 -0.05955 -0.05955 0.0 0.05955 -0.05955 test 0.05974 0.0 -0.05974 -0.05974 0.0 0.05974 -0.05974 Force Force Force Force Force Force Force benchmark -0.0 -0.05955 0.05955 0.0 0.0 0.0 0.0 test -0.0 -0.05974 0.05974 0.0 0.0 0.0 0.0 Force Force Force FreeEnergy Identity_Diff Identity_Diff benchmark 0.0 0.0 0.0 -2296.09602549 0.0 0.0 test 0.0 0.0 0.0 -2296.09602517 0.0 0.0 Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species benchmark 1.0 2.0 3.0 4.0 1.0 2.0 -428.6367 -262.9835 O Ti O test 1.0 2.0 3.0 4.0 1.0 2.0 -428.6367 -262.9835 O Ti O Species Species Species Species Species Total Total Total Total Total benchmark O O O Ti Ti 6.6 6.6 6.6 6.6 2.8 test O O O Ti Ti 6.6 6.6 6.6 6.6 2.8 Total d d d d d d f f f f f f p p benchmark 2.8 0.0 0.0 0.0 0.0 2.42 2.42 0.0 0.0 0.0 0.0 0.0 0.0 4.74 4.74 test 2.8 0.0 0.0 0.0 0.0 2.42 2.42 0.0 0.0 0.0 0.0 0.0 0.0 4.74 4.74 p p p p s s s s s s benchmark 4.74 4.74 0.1 0.1 1.86 1.86 1.86 1.86 0.28 0.28 test 4.74 4.74 0.1 0.1 1.86 1.86 1.86 1.86 0.28 0.28 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-3.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-3.1.param >&2 && mv $(basename Si2-phonon-cont-from-3.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born benchmark -1.01585 0.0 0.0 0.0 -1.01585 0.0 0.0 test -1.01585 0.0 0.0 0.0 -1.01585 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01585 -1.01585 0.0 0.0 0.0 -1.01585 test 0.0 -1.01585 -1.01585 0.0 0.0 0.0 -1.01585 Born Born Born Born Charge Charge Force Force Force benchmark 0.0 0.0 0.0 -1.01585 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.01585 0.0 0.0 0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.909 523.058 523.058 523.058 151.956 151.956 test -0.026685 66.909 523.058 523.058 523.058 151.956 151.956 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.931 416.931 466.401 466.401 106.508 106.508 380.478 test 416.931 416.931 466.401 466.401 106.508 106.508 380.478 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.054 499.774 499.774 210.227 210.227 360.175 360.175 test 416.054 499.774 499.774 210.227 210.227 360.175 360.175 Phonon Phonon Pseudo Species Species Species Species Total Total benchmark 468.736 468.736 Si Si Si Si Si 4.0 4.0 test 468.736 468.736 Si Si Si Si Si 4.0 4.0 d d f f ir ir ir ir ir ir p p q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 q q q q q q q q s s benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-4.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-4.1.param >&2 && mv $(basename Si2-phonon-cont-from-4.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born Born benchmark -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 0.0 test -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 0.0 Born Born Born Born Born Born Born Born benchmark -1.0158 -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 test -1.0158 -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 Born Born Charge Charge Force Force Force Force Force Force benchmark 0.0 -1.0158 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 -1.0158 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 -0.026685 66.9068 test 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 -0.026685 66.9068 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 523.051 523.051 523.051 151.996 151.996 416.927 416.927 test 523.051 523.051 523.051 151.996 151.996 416.927 416.927 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 466.38 466.38 106.293 106.293 380.395 416.236 499.767 test 466.38 466.38 106.293 106.293 380.395 416.236 499.767 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 499.767 210.26 210.26 360.167 360.167 468.719 468.719 test 499.767 210.26 210.26 360.167 360.167 468.719 468.719 Pseudo Species Species Species Species Total Total d d f f ir benchmark Si Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 test Si Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir p p q q q q q q q q benchmark 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.5 test 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.5 q q q q s s benchmark 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.5 0.75 0.25 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-5.0.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-5.0.param >&2 && mv $(basename Si2-phonon-cont-from-5.0.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 Born Born Born Born Charge Charge Force Force Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 test -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.934 416.934 466.408 466.408 106.537 106.537 380.5 test 416.934 416.934 466.408 466.408 106.537 106.537 380.5 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.09 499.754 499.754 210.217 210.217 360.171 360.171 test 416.09 499.754 499.754 210.217 210.217 360.171 360.171 Phonon Phonon Pseudo Species Species Species Species Total Total benchmark 468.755 468.755 Si Si Si Si Si 4.0 4.0 test 468.755 468.755 Si Si Si Si Si 4.0 4.0 d d f f ir ir ir ir ir ir p p q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 q q q q q q q q s s benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-5.5.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-5.5.param >&2 && mv $(basename Si2-phonon-cont-from-5.5.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 Born Born Born Born Charge Charge Force Force Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 test -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.934 416.934 466.408 466.408 106.537 106.537 380.5 test 416.934 416.934 466.408 466.408 106.537 106.537 380.5 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.09 499.754 499.754 210.217 210.217 360.171 360.171 test 416.09 499.754 499.754 210.217 210.217 360.171 360.171 Phonon Phonon Pseudo Species Species Species Species Total Total benchmark 468.755 468.755 Si Si Si Si Si 4.0 4.0 test 468.755 468.755 Si Si Si Si Si 4.0 4.0 d d f f ir ir ir ir ir ir p p q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 q q q q q q q q s s benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-6.0.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-6.0.param >&2 && mv $(basename Si2-phonon-cont-from-6.0.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 Born Born Born Born Charge Charge Force Force Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 test -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.934 416.934 466.394 466.394 106.516 106.516 380.503 test 416.934 416.934 466.394 466.394 106.516 106.516 380.503 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.063 499.769 499.769 210.209 210.209 360.184 360.184 test 416.063 499.769 499.769 210.209 210.209 360.184 360.184 Phonon Phonon Pseudo Species Species Species Species Total Total benchmark 468.749 468.749 Si Si Si Si Si 4.0 4.0 test 468.749 468.749 Si Si Si Si Si 4.0 4.0 d d f f ir ir ir ir ir ir p p q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 q q q q q q q q s s benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-6.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-6.1.param >&2 && mv $(basename Si2-phonon-cont-from-6.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 Born Born Born Born Charge Charge Force Force Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 test -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.934 416.934 466.394 466.394 106.516 106.516 380.503 test 416.934 416.934 466.394 466.394 106.516 106.516 380.503 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 416.063 499.769 499.769 210.209 210.209 360.184 360.184 test 416.063 499.769 499.769 210.209 210.209 360.184 360.184 Phonon Phonon Pseudo Species Species Species Species Total Total benchmark 468.749 468.749 Si Si Si Si Si 4.0 4.0 test 468.749 468.749 Si Si Si Si Si 4.0 4.0 d d f f ir ir ir ir ir ir p p q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 q q q q q q q q s s benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename test.param .param) -dryrun 2> test.err.141216.inp=test.param.args=-dryrun >&2 && mv $(basename test.param .param).castep test.out.141216.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -102.1518 Si test 0.0 -102.1518 Si Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename test2.param .param) -dryrun 2> test.err.141216.inp=test2.param.args=-dryrun >&2 && mv $(basename test2.param .param).castep test.out.141216.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -102.1518 Si test 0.0 -102.1518 Si Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename test2b.param .param) -dryrun 2> test.err.141216.inp=test2b.param.args=-dryrun >&2 && mv $(basename test2b.param .param).castep test.out.141216.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -102.1518 Si test 0.0 -102.1518 Si Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-bandpar.param .param) 2> test.err.141216.inp=Si2-bandpar.param >&2 && mv $(basename Si2-bandpar.param .param).castep test.out.141216.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel. Passed. Energy Force Force Force Force Force Force Identity_Diff benchmark -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 0.0 PS_Energy Pseudo benchmark -101.58 Si test -101.58 Si Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-bandpar-allbands.param .param) 2> test.err.141216.inp=Si8-bandpar-allbands.param >&2 && mv $(basename Si8-bandpar-allbands.param .param).castep test.out.141216.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel. Passed. Energy Force Force Force Force Force Force Force Force Force benchmark -864.3948225 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test -864.39482271 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 Force Force Force Force Force Force Force Force Force Force Force benchmark 0.0 0.0 0.0 -0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 0.0 test -0.0 0.0 0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 0.0 Force Force Force Force Identity_Diff PS_Energy Pseudo benchmark -0.0 -0.0 0.0 0.0 0.0 -102.1063 Si test 0.0 -0.0 0.0 0.0 0.0 -102.1063 Si Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Al_PhonDOS.param .param) 2> test.err.141216.inp=Al_PhonDOS.param >&2 && mv $(basename Al_PhonDOS.param .param).castep test.out.141216.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Al-supercell Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Al-supercell. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Al-supercell. Passed. Energy Force Force Force FreeEnergy Identity_Diff PS_Energy benchmark -56.34315102 0.0 0.0 0.0 -56.34611062 0.0 -52.2584 test -56.34315101 0.0 0.0 0.0 -56.34611061 0.0 -52.2584 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 133.545 133.545 317.514 138.121 142.562 306.947 147.821 test 133.541 133.541 317.512 138.116 142.558 306.944 147.815 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 167.595 288.205 158.98 184.17 275.022 168.111 178.694 test 167.591 288.202 158.973 184.165 275.02 168.103 178.687 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 279.879 172.808 172.808 288.421 171.96 184.532 288.054 test 279.877 172.799 172.799 288.418 171.952 184.524 288.051 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 165.762 207.112 279.356 155.717 211.242 280.908 144.594 test 165.754 207.105 279.353 155.71 211.237 280.904 144.588 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 184.331 300.027 136.075 151.474 315.007 123.883 150.006 test 184.327 300.024 136.071 151.47 315.005 123.878 150.002 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 298.643 128.406 167.87 281.58 145.01 181.155 267.409 test 298.641 128.401 167.866 281.577 145.004 181.15 267.406 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 161.367 178.632 269.88 174.973 187.443 283.493 173.382 test 161.36 178.625 269.878 174.965 187.436 283.491 173.374 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 211.34 276.456 163.572 230.632 268.485 150.805 210.107 test 211.334 276.453 163.565 230.628 268.481 150.798 210.103 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 285.633 140.687 174.376 302.339 114.124 184.171 268.227 test 285.629 140.682 174.372 302.336 114.119 184.167 268.225 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 122.679 190.403 260.972 166.92 202.245 275.807 178.38 test 122.674 190.399 260.969 166.913 202.239 275.804 178.373 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 220.077 268.208 177.931 242.709 252.965 165.82 228.62 test 220.072 268.205 177.923 242.704 252.961 165.813 228.616 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 267.257 153.257 198.37 283.399 132.728 191.162 292.371 test 267.254 153.251 198.366 283.396 132.723 191.158 292.368 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 138.944 209.956 276.106 155.895 210.767 269.874 130.256 test 138.938 209.952 276.103 155.889 210.762 269.871 130.25 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 221.474 268.863 122.726 122.726 291.791 124.64 129.814 test 221.471 268.86 122.722 122.722 291.789 124.637 129.81 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 275.095 141.945 145.808 257.507 154.614 159.752 254.779 test 275.092 141.94 145.804 257.505 154.608 159.747 254.778 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 164.103 164.103 268.26 157.564 238.906 265.41 145.432 test 164.096 164.096 268.258 157.556 238.901 265.407 145.426 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 230.237 273.707 102.836 137.995 259.565 109.017 152.321 test 230.233 273.703 102.832 137.991 259.563 109.013 152.317 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 243.245 132.841 158.309 240.859 152.733 242.799 260.402 test 243.243 132.836 158.304 240.857 152.726 242.795 260.398 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 92.6707 159.183 235.177 101.965 101.965 242.429 100.742 test 92.6666 159.18 235.175 101.961 101.961 242.427 100.739 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 112.008 222.368 125.31 127.828 212.22 143.439 143.439 test 112.005 222.367 125.306 127.824 212.219 143.434 143.434 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 227.29 75.6045 116.03 202.275 90.1661 124.843 195.497 test 227.289 75.6014 116.027 202.274 90.1628 124.84 195.496 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 72.9425 72.9425 173.426 76.7941 86.759 154.382 107.866 test 72.9402 72.9402 173.425 76.7919 86.7564 154.381 107.862 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 107.866 165.962 48.0873 83.2479 137.173 38.011 38.011 test 107.862 165.961 48.0853 83.2459 137.172 38.0097 38.0097 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 90.374 58.2135 58.2135 87.7998 -0.027226 -0.027226 -0.027226 test 90.3733 58.2119 58.2119 87.7994 -0.027226 -0.027226 -0.027226 Pseudo q q q q q q q q q benchmark Al 0.455 0.455 0.455 0.455 0.455 0.364 0.455 0.455 0.273 test Al 0.455 0.455 0.455 0.455 0.455 0.364 0.455 0.455 0.273 q q q q q q q q q q benchmark 0.455 0.455 0.182 0.455 0.455 0.091 0.455 0.455 0.0 0.455 test 0.455 0.455 0.182 0.455 0.455 0.091 0.455 0.455 0.0 0.455 q q q q q q q q q q benchmark 0.455 -0.091 0.455 0.455 -0.182 0.455 0.455 -0.273 0.455 0.455 test 0.455 -0.091 0.455 0.455 -0.182 0.455 0.455 -0.273 0.455 0.455 q q q q q q q q q q benchmark -0.364 0.455 0.455 -0.455 0.455 0.364 0.364 0.455 0.364 0.273 test -0.364 0.455 0.455 -0.455 0.455 0.364 0.364 0.455 0.364 0.273 q q q q q q q q q q benchmark 0.455 0.364 0.182 0.455 0.364 0.091 0.455 0.364 -0.091 0.455 test 0.455 0.364 0.182 0.455 0.364 0.091 0.455 0.364 -0.091 0.455 q q q q q q q q q q benchmark 0.364 -0.182 0.455 0.364 -0.273 0.455 0.364 -0.364 0.455 0.364 test 0.364 -0.182 0.455 0.364 -0.273 0.455 0.364 -0.364 0.455 0.364 q q q q q q q q q q benchmark -0.455 0.455 0.273 0.273 0.455 0.273 0.182 0.455 0.273 -0.091 test -0.455 0.455 0.273 0.273 0.455 0.273 0.182 0.455 0.273 -0.091 q q q q q q q q q q benchmark 0.455 0.273 -0.182 0.455 0.273 -0.273 0.455 0.273 -0.364 0.455 test 0.455 0.273 -0.182 0.455 0.273 -0.273 0.455 0.273 -0.364 0.455 q q q q q q q q q q benchmark 0.273 -0.455 0.455 -0.182 -0.182 0.455 -0.182 -0.273 0.455 -0.182 test 0.273 -0.455 0.455 -0.182 -0.182 0.455 -0.182 -0.273 0.455 -0.182 q q q q q q q q q q benchmark -0.364 0.455 -0.273 -0.273 0.364 0.364 0.364 0.364 0.364 0.273 test -0.364 0.455 -0.273 -0.273 0.364 0.364 0.364 0.364 0.364 0.273 q q q q q q q q q q benchmark 0.364 0.364 0.182 0.364 0.364 0.091 0.364 0.364 0.0 0.364 test 0.364 0.364 0.182 0.364 0.364 0.091 0.364 0.364 0.0 0.364 q q q q q q q q q q benchmark 0.364 -0.273 0.364 0.364 -0.364 0.364 0.273 0.273 0.364 0.273 test 0.364 -0.273 0.364 0.364 -0.364 0.364 0.273 0.273 0.364 0.273 q q q q q q q q q q benchmark 0.182 0.364 0.273 0.091 0.364 0.273 -0.364 0.364 0.182 0.182 test 0.182 0.364 0.273 0.091 0.364 0.273 -0.364 0.364 0.182 0.182 q q q q q q q q q q benchmark 0.273 0.273 0.273 0.273 0.273 0.182 0.273 0.273 0.091 0.273 test 0.273 0.273 0.273 0.273 0.273 0.182 0.273 0.273 0.091 0.273 q q q q q q q q q q benchmark 0.273 0.0 0.273 0.182 0.182 0.273 0.182 0.091 0.182 0.182 test 0.273 0.0 0.273 0.182 0.182 0.273 0.182 0.091 0.182 0.182 q q q q q q q q q q benchmark 0.182 0.182 0.182 0.091 0.182 0.182 0.0 0.182 0.091 0.091 test 0.182 0.182 0.182 0.091 0.182 0.182 0.0 0.182 0.091 0.091 q q q q q q q q q benchmark 0.091 0.091 0.091 0.091 0.091 0.0 0.0 0.0 0.0 test 0.091 0.091 0.091 0.091 0.091 0.0 0.0 0.0 0.0 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BC2N-Pmm2-Raman.param .param) 2> test.err.141216.inp=BC2N-Pmm2-Raman.param >&2 && mv $(basename BC2N-Pmm2-Raman.param .param).castep test.out.141216.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/BC2N-Raman Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/BC2N-Raman. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/BC2N-Raman. Passed. Born Born Born Born Born Born Born benchmark 1.10729 0.0 0.0 0.0 1.29414 0.0 0.0 test 1.10729 0.0 0.0 0.0 1.29414 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.34899 1.4083 0.0 0.0 0.0 1.02891 test 0.0 1.34899 1.4083 0.0 0.0 0.0 1.02891 Born Born Born Born Born Born Born benchmark 0.0 0.0 0.0 1.01683 -0.99397 0.0 0.0 test 0.0 0.0 0.0 1.01683 -0.99397 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -0.70327 0.0 0.0 0.0 -0.87552 -1.52161 test 0.0 -0.70327 0.0 0.0 0.0 -0.87552 -1.52161 Born Born Born Born Born Born Born benchmark 0.0 0.0 0.0 -1.61978 0.0 0.0 0.0 test 0.0 0.0 0.0 -1.61978 0.0 0.0 0.0 Born Charge Charge Charge Charge Energy Force Force benchmark -1.4903 0.45 0.19 -0.28 -0.36 -660.68057738 0.0 0.0 test -1.4903 0.45 0.19 -0.28 -0.36 -660.68057738 0.0 0.0 Force Force Force Force Force Force Force benchmark 0.00092 0.0 0.0 0.00081 0.0 0.0 3e-05 test 0.00092 0.0 0.0 0.00081 0.0 0.0 3e-05 Force Force Force Identity_Diff Identity_Diff Identity_Diff benchmark 0.0 0.0 -0.00176 0.0 0.0 0.0 test 0.0 0.0 -0.00176 0.0 0.0 0.0 Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy PS_Energy benchmark 1.0 1.0 2.0 1.0 1.0 1.0 2.0 1.0 -70.1517 -145.2891 -260.5166 test 1.0 1.0 2.0 1.0 1.0 1.0 2.0 1.0 -70.1517 -145.2891 -260.5166 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.049572 -0.04047 -0.028618 711.648 716.049 746.86 952.537 test -0.049572 -0.04047 -0.028618 711.647 716.049 746.86 952.537 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1135.45 1161.62 1179.35 1201.69 1290.77 -0.049572 -0.04047 test 1135.45 1161.62 1179.35 1201.69 1290.77 -0.049572 -0.04047 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 0.461853 711.648 716.049 746.86 952.537 1156.02 1161.62 test 0.461827 711.647 716.049 746.86 952.537 1156.02 1161.62 Phonon Phonon Phonon Pseudo Pseudo Pseudo Raman Raman benchmark 1179.35 1204.94 1362.22 B C N 0.0 0.0 test 1179.35 1204.94 1362.22 B C N 0.0 0.0 Raman Raman Raman Raman Raman Raman Raman benchmark 0.0 20.9889 1.72378 1.50062 0.0154863 19.8209 0.0199432 test 0.0 21.0163 1.72483 1.55762 0.0 19.8199 0.0 Raman Raman Raman Species Species Species Species Species benchmark 16.182 1.84546 54.5364 B C C N B test 16.029 1.84357 54.5857 B C C N B Species Species Species Total Total Total Total d d d d f benchmark C C N 2.55 3.81 4.28 5.36 0.0 0.0 0.0 0.0 0.0 test C C N 2.55 3.81 4.28 5.36 0.0 0.0 0.0 0.0 0.0 f f f ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.0 0.0 0.0 4.48448 0.04014 0.710538 test 0.0 0.0 0.0 0.0 0.0 0.0 4.48447 0.04014 0.710552 ir ir ir ir ir ir ir benchmark 2.70787 3.34809 8.13112 6.94243 0.453033 7.19898 0.0 test 2.70787 3.34809 8.13112 6.94243 0.453033 7.19898 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 4.48448 0.04014 0.710538 2.70787 1.25534 test 0.0 0.0 4.48447 0.04014 0.710552 2.70787 1.25534 ir ir ir ir p p p p q q q benchmark 8.13112 6.94243 0.262452 9.48231 1.95 2.72 3.19 3.88 0.0 0.0 0.0 test 8.13112 6.94243 0.262453 9.4823 1.95 2.72 3.19 3.88 0.0 0.0 0.0 q q q s s s s benchmark 0.0 0.0 0.0 0.6 1.09 1.1 1.48 test 0.0 0.0 0.0 0.6 1.09 1.1 1.48 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename CV-PhonDOS-111.param .param) 2> test.err.141216.inp=CV-PhonDOS-111.param >&2 && mv $(basename CV-PhonDOS-111.param .param).castep test.out.141216.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/CV-realspace Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/CV-realspace. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/CV-realspace. Passed. Energy Force Force Force Force Force Force FreeEnergy benchmark -315.23938491 0.0 0.0 0.0 0.0 0.0 0.0 -315.25220721 test -315.2393857 0.0 0.0 0.0 0.0 0.0 0.0 -315.252208 Identity_Diff Identity_Diff PS_Energy PS_Energy Phonon Phonon benchmark 0.0 0.0 -144.3307 -153.6437 -5199.07 -5199.07 test 0.0 0.0 -144.3307 -153.6437 -5199.11 -5199.11 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -5199.07 -1885.92 -1885.92 -1885.92 -4989.22 -4989.22 -4989.22 test -5199.11 -1885.82 -1885.82 -1885.82 -4989.27 -4989.27 -4989.27 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -2386.36 -2386.36 -2386.36 -5153.38 -5153.38 -5153.38 -2007.42 test -2386.28 -2386.28 -2386.28 -5153.43 -5153.43 -5153.43 -2007.31 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -2007.42 -2007.42 -5056.52 -5056.52 -5056.52 -2240.25 -2240.25 test -2007.31 -2007.31 -5056.56 -5056.56 -5056.56 -2240.16 -2240.16 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -2240.25 -5054.44 -5054.44 -5054.44 -2244.93 -2244.93 -2244.93 test -2240.16 -5054.48 -5054.48 -5054.48 -2244.85 -2244.85 -2244.85 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -4998.02 -4998.02 -4998.02 -2367.89 -2367.89 -2367.89 -5322.97 test -4998.05 -4998.05 -4998.05 -2367.82 -2367.82 -2367.82 -5322.98 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -5322.97 -5322.97 -1501.01 -1501.01 -1501.01 -5470.05 -5470.05 test -5322.98 -5322.98 -1500.98 -1500.98 -1500.98 -5470.07 -5470.07 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -5470.05 -815.831 -815.831 -815.831 -5000.23 -5000.23 -5000.23 test -5470.07 -815.74 -815.74 -815.74 -5000.28 -5000.28 -5000.28 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -2363.2 -2363.2 -2363.2 -5093.55 -5093.55 -5093.55 -2154.71 test -2363.11 -2363.11 -2363.11 -5093.6 -5093.6 -5093.6 -2154.61 Phonon Phonon Pseudo Pseudo q q q q q benchmark -2154.71 -2154.71 C V -0.375 -0.125 -0.125 -0.375 0.375 test -2154.61 -2154.61 C V -0.375 -0.125 -0.125 -0.375 0.375 q q q q q q q q q q benchmark 0.375 -0.125 -0.375 -0.375 -0.125 0.375 0.375 0.125 -0.375 -0.125 test 0.375 -0.125 -0.375 -0.375 -0.125 0.375 0.375 0.125 -0.375 -0.125 q q q q q q q q q q benchmark 0.125 -0.375 0.125 0.125 -0.125 -0.125 0.125 0.125 0.125 0.375 test 0.125 -0.375 0.125 0.125 -0.125 -0.125 0.125 0.125 0.125 0.375 q q q q q benchmark 0.125 -0.375 0.375 0.375 0.375 test 0.125 -0.375 0.375 0.375 0.375 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fe-sc-small.param .param) 2> test.err.141216.inp=Fe-sc-small.param >&2 && mv $(basename Fe-sc-small.param .param).castep test.out.141216.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Fe-supercell Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Fe-supercell. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Fe-supercell. Passed. AbsSpin AbsSpin AbsSpin AbsSpin Charge Energy Energy benchmark 2.45859 4.95315 4.9531 4.9531 0.0 -866.05470161 -1732.14794576 test 2.45859 4.95315 4.9531 4.9531 0.0 -866.05470161 -1732.14794576 Energy Energy Force Force Force Force benchmark -1732.14781864 -1732.14781864 0.04481 0.0 0.0 -0.04481 test -1732.14781864 -1732.14781864 0.04481 0.0 0.0 -0.04481 Force Force Force Force Force Force Force benchmark -0.0 -0.0 -0.04481 0.0 0.0 0.04481 -0.0 test 0.0 0.0 -0.04481 0.0 0.0 0.04481 0.0 Force Force Force Force Force Force Force benchmark -0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -866.16715849 -1732.38582203 -1732.38570484 -1732.38570484 test -866.16715849 -1732.38582203 -1732.38570484 -1732.38570484 Identity_Diff Ion PS_Energy Phonon Phonon Phonon Phonon benchmark 0.0 1.0 -856.6553 -0.018924 -0.018924 -0.018924 74.328 test 0.0 1.0 -856.6553 -0.018924 -0.018924 -0.018924 74.328 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 74.328 74.328 143.591 143.591 143.591 203.068 203.068 test 74.328 74.328 143.591 143.591 143.591 203.068 203.068 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 203.068 248.706 248.706 248.706 277.396 277.396 277.396 test 203.068 248.706 248.706 248.706 277.396 277.396 277.396 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 287.181 287.181 287.181 276.966 276.966 276.966 251.141 test 287.181 287.181 287.181 276.966 276.966 276.966 251.141 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 251.141 251.141 222.735 222.735 222.735 206.042 206.042 test 251.141 251.141 222.735 222.735 222.735 206.042 206.042 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 206.042 203.068 203.068 203.068 200.049 200.049 200.049 test 206.042 203.068 203.068 203.068 200.049 200.049 200.049 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 181.28 181.28 181.28 139.289 139.289 139.289 75.9163 test 181.28 181.28 181.28 139.289 139.289 139.289 75.9163 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 75.9163 75.9163 -0.018924 -0.018924 -0.018924 77.7107 77.7107 test 75.9163 75.9163 -0.018924 -0.018924 -0.018924 77.7107 77.7107 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 77.7107 143.591 143.591 143.591 187.61 187.61 187.61 test 77.7107 143.591 143.591 143.591 187.61 187.61 187.61 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 217.429 217.429 217.429 248.706 248.706 248.706 276.467 test 217.429 217.429 217.429 248.706 248.706 248.706 276.467 Phonon Phonon Phonon Phonon Phonon Pseudo Species benchmark 276.467 276.467 287.181 287.181 287.181 Fe Fe test 276.467 276.467 287.181 287.181 287.181 Fe Fe Spin Spin Spin Spin Spin Total d f p q benchmark 2.30008 4.65058 4.65054 4.65054 2.3 8.0 6.63 0.0 0.72 0.0 test 2.30008 4.65058 4.65054 4.65054 2.3 8.0 6.63 0.0 0.72 0.0 q q q q q q q q q q benchmark 0.0 0.0 -0.083 0.083 0.083 -0.167 0.167 0.167 -0.25 0.25 test 0.0 0.0 -0.083 0.083 0.083 -0.167 0.167 0.167 -0.25 0.25 q q q q q q q q q q benchmark 0.25 -0.333 0.333 0.333 -0.417 0.417 0.417 -0.5 0.5 0.5 test 0.25 -0.333 0.333 0.333 -0.417 0.417 0.417 -0.5 0.5 0.5 q q q q q q q q q q benchmark -0.35 0.45 0.45 -0.2 0.4 0.4 -0.05 0.35 0.35 0.1 test -0.35 0.45 0.45 -0.2 0.4 0.4 -0.05 0.35 0.35 0.1 q q q q q q q q q q benchmark 0.3 0.3 0.25 0.25 0.25 0.2 0.2 0.2 0.15 0.15 test 0.3 0.3 0.25 0.25 0.25 0.2 0.2 0.2 0.15 0.15 q q q q q q q q q q benchmark 0.15 0.1 0.1 0.1 0.05 0.05 0.05 0.0 0.0 0.0 test 0.15 0.1 0.1 0.1 0.05 0.05 0.05 0.0 0.0 0.0 q q q q q q q q q q benchmark 0.125 0.0 0.0 0.25 0.0 0.0 0.375 0.0 0.0 0.5 test 0.125 0.0 0.0 0.25 0.0 0.0 0.375 0.0 0.0 0.5 q q q q q q q q q q benchmark 0.0 0.0 0.417 0.083 0.083 0.333 0.167 0.167 0.25 0.25 test 0.0 0.0 0.417 0.083 0.083 0.333 0.167 0.167 0.25 0.25 q q q q q q q q q q benchmark 0.25 0.333 0.167 0.167 0.417 0.083 0.083 0.5 0.0 0.0 test 0.25 0.333 0.167 0.167 0.417 0.083 0.083 0.5 0.0 0.0 q q q q q q q q q q benchmark 0.5 -0.125 0.125 0.5 -0.25 0.25 0.5 -0.375 0.375 0.5 test 0.5 -0.125 0.125 0.5 -0.25 0.25 0.5 -0.375 0.375 0.5 q q s benchmark -0.5 0.5 0.65 test -0.5 0.5 0.65 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h2o-vib-rb.param .param) 2> test.err.141216.inp=h2o-vib-rb.param >&2 && mv $(basename h2o-vib-rb.param .param).castep test.out.141216.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/H2O-Phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/H2O-Phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/H2O-Phonon. Passed. Born Born Born Born Born Born Born benchmark 0.11577 -0.2679 0.0 -0.09504 0.01181 0.0 -0.0 test 0.11577 -0.2679 0.0 -0.09504 0.01181 0.0 -0.0 Born Born Born Born Born Born Born benchmark -0.0 0.3362 0.11577 0.2679 -0.0 0.09504 0.01181 test -0.0 0.3362 0.11577 0.2679 -0.0 0.09504 0.01181 Born Born Born Born Born Born Born benchmark 0.0 0.0 -0.0 0.3362 -0.5322 -0.0 -0.0 test 0.0 0.0 -0.0 0.3362 -0.5322 -0.0 -0.0 Born Born Born Born Born Born Charge Charge benchmark -0.0 -0.56691 -0.0 -0.0 0.0 -2.27609 0.56 0.56 test -0.0 -0.56691 -0.0 -0.0 0.0 -2.27609 0.56 0.56 Charge Energy Force Force Force Force Force benchmark -1.12 -461.03685123 -0.00068 -0.00032 0.0 0.00067 -0.00032 test -1.12 -461.03685123 -0.00067 -0.00032 0.0 0.00067 -0.00032 Force Force Force Force Identity_Diff Identity_Diff Ion benchmark -0.0 0.0 0.00064 0.0 0.0 0.0 1.0 test 0.0 -0.0 0.00064 -0.0 0.0 0.0 1.0 Ion Ion Ion Ion Ion PS_Energy PS_Energy Permittivity Permittivity benchmark 2.0 1.0 1.0 2.0 1.0 -12.1091 -422.6406 1.35601 -0.0 test 2.0 1.0 1.0 2.0 1.0 -12.1091 -422.6406 1.35601 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark -0.0 1.35632 0.0 -0.0 -0.0 test -0.0 1.35632 0.0 -0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 1.53512 0.0 0.0 1.55864 0.0 test 1.53512 0.0 0.0 1.55864 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark -0.0 0.0 2.2195 -0.0 0.0 test -0.0 0.0 2.2195 -0.0 0.0 Permittivity Phonon Phonon Phonon Phonon Phonon benchmark 2.2195 -515.512 -444.762 -166.251 42.631 52.0553 test 2.2195 -515.513 -444.763 -166.25 42.6255 52.0535 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 94.1429 1600.83 3716.42 3813.47 -515.512 -473.288 -169.31 test 94.1402 1600.83 3716.42 3813.47 -515.513 -473.287 -169.31 Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.060493 -0.057888 -0.038184 1599.09 3716.04 3812.85 test -0.060493 -0.057888 -0.038185 1599.09 3716.04 3812.85 Polarisability Polarisability Polarisability Polarisability benchmark 2.00792 -0.0 -0.0 2.00966 test 2.00792 0.0 -0.0 2.00966 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 -0.0 -0.0 3.01808 test 0.0 -0.0 0.0 3.01808 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 3.15074 0.0 test 0.0 0.0 3.15074 0.0 Polarisability Polarisability Polarisability Polarisability benchmark -0.0 0.0 6.87802 -0.0 test -0.0 0.0 6.87802 -0.0 Polarisability Polarisability Pseudo Pseudo Species Species Species benchmark 0.0 6.87802 H O H H O test 0.0 6.87802 H O H H O Species Species Species Total Total Total d d d f f f benchmark H H O 0.44 0.44 7.12 0.0 0.0 0.0 0.0 0.0 0.0 test H H O 0.44 0.44 7.12 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.683436 test 0.0 0.0 0.0 0.0 0.0 0.0 0.683436 ir ir ir ir ir ir ir benchmark 0.694345 0.149186 0.0 0.0 0.0 0.0 0.0 test 0.694344 0.149186 0.0 0.0 0.0 0.0 0.0 ir ir ir ir p p p q q q q q benchmark 0.0 0.684672 0.695214 0.149123 0.0 0.0 5.23 0.0 0.0 0.0 0.0 0.0 test 0.0 0.684672 0.695212 0.149123 0.0 0.0 5.23 0.0 0.0 0.0 0.0 0.0 q s s s benchmark 0.0 0.44 0.44 1.89 test 0.0 0.44 0.44 1.89 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename He-fcc-Phon.param .param) 2> test.err.141216.inp=He-fcc-Phon.param >&2 && mv $(basename He-fcc-Phon.param .param).castep test.out.141216.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/He-phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/He-phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/He-phonon. Passed. Born Born Born Born Born Born Born Born benchmark 0.00873 0.0 0.0 0.0 0.00873 0.0 0.0 0.0 test 0.00873 0.0 0.0 0.0 0.00873 0.0 0.0 0.0 Born Charge Energy Force Force Force Identity_Diff Ion Ion benchmark 0.00873 -0.0 -77.79676397 0.0 0.0 0.0 0.0 1.0 1.0 test 0.00873 -0.0 -77.79676397 0.0 0.0 0.0 0.0 1.0 1.0 PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon benchmark -77.7855 -12.2652 -12.2652 -9.9385 95.4179 95.4179 159.45 test -77.7855 -12.2652 -12.2652 -9.93849 95.4179 95.4179 159.45 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo Species benchmark 58.8133 58.8133 161.32 95.4597 131.162 131.162 He He test 58.8133 58.8133 161.32 95.4597 131.162 131.162 He He Species Total d f ir ir ir p q q q q q q benchmark He 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.5 0.0 test He 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.5 0.0 q q q q q q s benchmark 0.5 0.5 0.5 0.5 0.75 0.25 2.0 test 0.5 0.5 0.5 0.5 0.75 0.25 2.0 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename MgCl2-phonon.param .param) 2> test.err.141216.inp=MgCl2-phonon.param >&2 && mv $(basename MgCl2-phonon.param .param).castep test.out.141216.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/MgCl2-phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/MgCl2-phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/MgCl2-phonon. Passed. Born Born Born Born Born Born Born benchmark 2.26574 -0.0 0.0 0.0 2.26574 0.0 0.0 test 2.26574 0.0 0.0 0.0 2.26574 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.41338 -2.08459 0.0 0.0 -0.0 -2.08459 test 0.0 1.41338 -2.08459 0.0 0.0 0.0 -2.08459 Born Born Born Born Born Born Born benchmark 0.0 0.0 0.0 -0.6729 -2.08459 0.0 0.0 test 0.0 0.0 0.0 -0.6729 -2.08459 0.0 0.0 Born Born Born Born Born Born Charge Charge benchmark -0.0 -2.08459 0.0 0.0 0.0 -0.6729 1.04 -0.52 test 0.0 -2.08459 0.0 0.0 0.0 -0.6729 1.04 -0.52 Charge Energy Force Force Force Force Force benchmark -0.52 -856.57817611 0.0 0.0 0.0 0.0 0.0 test -0.52 -856.57817611 0.0 0.0 0.0 -0.0 0.0 Force Force Force Force Identity_Diff Identity_Diff Ion benchmark -0.01685 -0.0 -0.0 0.01685 0.0 0.0 1.0 test -0.01685 0.0 -0.0 0.01685 0.0 0.0 1.0 Ion Ion Ion Ion Ion PS_Energy PS_Energy Phonon Phonon Phonon benchmark 1.0 2.0 1.0 1.0 2.0 -408.8695 -28.3323 -32.501 -32.501 26.5289 test 1.0 2.0 1.0 1.0 2.0 -408.8695 -28.3323 -32.5015 -32.5015 26.524 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 156.691 156.691 227.79 246.065 246.065 337.258 -32.501 test 156.69 156.69 227.791 246.065 246.065 337.258 -32.5015 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -32.501 26.7702 156.691 156.691 227.79 246.065 246.065 test -32.5015 26.7653 156.69 156.69 227.791 246.065 246.065 Phonon Pseudo Pseudo Species Species Species Species Species Species benchmark 380.074 Cl Mg Mg Cl Cl Mg Cl Cl test 380.074 Cl Mg Mg Cl Cl Mg Cl Cl Total Total Total d d d f f f ir ir ir benchmark 0.96 7.52 7.52 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.96 7.52 7.52 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 9.58089 9.58089 2.4842 0.0 0.0 test 0.0 0.0 0.0 9.58088 9.58088 2.4842 0.0 0.0 ir ir ir ir ir ir ir p p p benchmark 0.0 0.0 0.0 0.0 9.58089 9.58089 2.4847 0.6 5.59 5.59 test 0.0 0.0 0.0 0.0 9.58088 9.58088 2.48471 0.6 5.59 5.59 q q q q q q s s s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.36 1.94 1.94 test 0.0 0.0 0.0 0.0 0.0 0.0 0.36 1.94 1.94 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename NaI-O1-1114-PhonDisp.param .param) 2> test.err.141216.inp=NaI-O1-1114-PhonDisp.param >&2 && mv $(basename NaI-O1-1114-PhonDisp.param .param).castep test.out.141216.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/NaI-Supercell Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/NaI-Supercell. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/NaI-Supercell. Passed. Born Born Born Born Born Born Born benchmark 1.19445 0.0 0.0 0.0 1.19445 0.0 0.0 test 1.19445 0.0 0.0 0.0 1.19445 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 1.19445 -1.19445 0.0 0.0 0.0 -1.19445 test 0.0 1.19445 -1.19445 0.0 0.0 0.0 -1.19445 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.19445 0.19 -0.19 -319.13888532 0.0 test 0.0 0.0 0.0 -1.19445 0.19 -0.19 -319.13888532 0.0 Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 Ion PS_Energy PS_Energy Phonon Phonon Phonon Phonon benchmark 1.0 -307.9263 -5.0112 -0.016335 -0.016335 -0.015452 103.102 test 1.0 -307.9263 -5.0112 -0.016335 -0.016335 -0.016133 103.109 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 103.102 165.813 3.07336 3.07336 7.26305 103.125 103.125 test 103.109 165.818 3.07114 3.07114 7.26344 103.132 103.132 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 165.443 6.13056 6.13056 14.4662 103.193 103.193 164.379 test 165.447 6.12614 6.12614 14.4669 103.2 103.2 164.384 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 9.15527 9.15527 21.549 103.304 103.304 162.624 12.1312 test 9.14866 9.14866 21.5501 103.312 103.312 162.628 12.1225 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 12.1312 28.4506 103.458 103.458 160.204 15.042 15.042 test 12.1225 28.4519 103.465 103.465 160.208 15.0312 15.0312 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 35.108 103.65 103.65 157.157 17.8712 17.8712 41.456 test 35.1096 103.658 103.658 157.161 17.8584 17.8584 41.4575 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 103.877 103.877 153.537 20.6024 20.6024 47.4241 104.135 test 103.886 103.886 153.54 20.5877 20.5877 47.4256 104.144 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 104.135 149.412 23.2191 23.2191 52.9347 104.418 104.418 test 104.144 149.415 23.2025 23.2025 52.9358 104.427 104.427 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 144.874 25.7048 25.7048 57.8976 104.72 104.72 140.039 test 144.876 25.6864 25.6864 57.898 104.73 104.73 140.041 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 28.0431 28.0431 62.205 105.034 105.034 135.06 30.2181 test 28.0232 28.0232 62.2044 105.043 105.043 135.061 30.1966 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 30.2181 65.7255 105.351 105.351 130.131 32.214 32.214 test 30.1966 65.7231 105.361 105.361 130.133 32.1912 32.1912 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 68.3038 105.665 105.665 125.495 34.016 34.016 69.7815 test 68.299 105.675 105.675 125.497 33.992 33.992 69.7733 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 105.967 105.967 121.422 35.6098 35.6098 70.0578 106.248 test 105.977 105.977 121.426 35.5847 35.5847 70.0455 106.259 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 106.248 118.16 36.9825 36.9825 69.1883 106.502 106.502 test 106.259 118.165 36.9566 36.9566 69.1715 106.513 106.513 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 115.834 38.1226 38.1226 67.453 106.72 106.72 114.386 test 115.841 38.0959 38.0959 67.4317 106.732 106.732 114.396 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 39.0201 39.0201 65.316 106.897 106.897 113.612 39.6671 test 38.9928 38.9928 65.2909 106.909 106.909 113.623 39.6394 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 39.6671 63.3038 107.027 107.027 113.264 40.0577 40.0577 test 39.6394 63.2756 107.039 107.039 113.276 40.0297 40.0297 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 61.8826 107.107 107.107 113.138 40.1883 40.1883 61.3711 test 61.8525 107.119 107.119 113.15 40.1602 40.1602 61.3403 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 107.134 107.134 113.11 40.2651 40.6635 61.2262 106.964 test 107.146 107.146 113.122 40.2372 40.636 61.1954 106.976 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 107.238 113.054 40.4966 42.0379 60.7946 106.457 107.548 test 107.25 113.066 40.4691 42.0118 60.7638 106.469 107.559 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 112.889 40.8854 44.173 60.086 105.623 108.058 112.623 test 112.901 40.8585 44.149 60.0552 105.635 108.07 112.635 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 41.4351 46.8776 59.1158 104.479 108.765 112.268 42.1491 test 41.4091 46.8561 59.0851 104.49 108.776 112.28 42.1243 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 49.9422 57.9048 103.045 109.667 111.838 43.0287 53.1602 test 49.9235 57.8742 103.057 109.676 111.851 43.0053 53.1441 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 56.478 101.352 110.768 111.352 44.0703 54.8628 56.3364 test 56.4474 101.363 110.777 111.364 44.0485 54.8325 56.3229 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 99.4336 110.825 112.087 45.262 53.088 59.2907 97.3336 test 99.4444 110.837 112.095 45.242 53.0579 59.2796 97.344 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 110.273 113.649 46.5789 51.1814 61.8603 95.1045 109.71 test 110.285 113.656 46.5609 51.1518 61.8514 95.1143 109.722 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 115.489 47.9765 49.1685 63.906 92.8124 109.149 117.64 test 115.495 47.9606 49.1394 63.8991 92.8216 109.161 117.644 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 47.071 49.383 65.3211 90.5432 108.597 120.12 44.9056 test 47.0425 49.3692 65.3158 90.5517 108.609 120.123 44.8779 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 50.6887 66.0386 88.4108 108.062 122.924 42.6842 51.7383 test 50.6771 66.0347 88.4186 108.074 122.927 42.6574 51.7289 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 66.0326 86.5647 107.549 126.02 40.4137 52.3345 65.3122 test 66.0297 86.5717 107.561 126.022 40.388 52.3271 65.3101 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 85.1866 107.061 129.352 38.0967 52.2717 63.9108 84.4569 test 85.1928 107.072 129.354 38.0722 52.2662 63.9091 84.4623 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 106.598 132.85 35.7324 51.4061 61.8753 84.4864 106.162 test 106.609 132.852 35.7093 51.4021 61.8739 84.4913 106.173 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 136.438 33.3181 49.7149 59.2581 85.2586 105.752 140.041 test 136.44 33.2964 49.7121 59.2569 85.2632 105.762 140.043 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 30.8497 47.288 56.1122 86.6406 105.368 143.589 28.3231 test 30.8295 47.286 56.1111 86.6453 105.378 143.592 28.3046 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 44.264 52.4888 88.4485 105.01 147.022 25.7351 40.7765 test 44.2624 52.4878 88.4533 105.019 147.024 25.7183 40.7752 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 48.4371 90.5033 104.676 150.282 23.0837 36.9325 44.0037 test 48.4361 90.5085 104.685 150.285 23.0687 36.9313 44.0028 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 92.6545 104.37 153.323 20.369 32.812 39.2337 94.7819 test 92.6601 104.378 153.326 20.3558 32.8109 39.2327 94.7878 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 104.09 156.102 17.5928 28.4749 34.1705 96.7903 103.841 test 104.099 156.106 17.5814 28.4739 34.1696 96.7965 103.849 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 158.582 14.7592 23.9669 28.8569 98.6043 103.623 160.733 test 158.586 14.7497 23.966 28.8562 98.6109 103.631 160.737 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 11.8743 19.3249 23.3351 100.164 103.44 162.529 8.94589 test 11.8666 19.3242 23.3345 100.171 103.448 162.533 8.94016 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 14.5803 17.6469 101.424 103.294 163.947 5.98347 9.76092 test 14.5797 17.6464 101.431 103.302 163.951 5.97965 9.7605 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 11.8339 102.348 103.188 164.972 2.99766 4.89255 5.93774 test 11.8335 102.355 103.196 164.976 2.99574 4.89234 5.93757 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 102.912 103.124 165.591 -0.016335 -0.016335 -0.015452 103.102 test 102.92 103.131 165.596 -0.016335 -0.016335 -0.016133 103.109 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 103.102 165.813 -0.016335 -0.016335 -0.015452 103.102 103.102 test 103.109 165.818 -0.016335 -0.016335 -0.016133 103.109 103.109 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 165.813 4.29375 4.29375 5.43126 102.986 102.986 165.64 test 165.818 4.29333 4.29333 5.43095 102.993 102.993 165.644 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 8.56037 8.56037 10.8416 102.64 102.64 165.165 12.773 test 8.55954 8.55954 10.841 102.647 102.647 165.17 12.7718 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 12.773 16.21 102.071 102.071 164.383 16.9057 16.9057 test 12.7718 16.209 102.078 102.078 164.387 16.904 16.904 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 21.515 101.29 101.29 163.306 20.9334 20.9334 26.7347 test 21.5138 101.297 101.297 163.311 20.9313 20.9313 26.7331 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 100.312 100.312 161.954 24.8324 24.8324 31.8459 99.1574 test 100.319 100.319 161.958 24.83 24.83 31.8441 99.164 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 99.1574 160.349 28.5804 28.5804 36.824 97.8494 97.8494 test 99.164 160.353 28.5777 28.5777 36.8219 97.8559 97.8559 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 158.522 32.1562 32.1562 41.6419 96.4155 96.4155 156.509 test 158.526 32.1531 32.1531 41.6396 96.4218 96.4218 156.512 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 35.5394 35.5394 46.2689 94.8868 94.8868 154.351 38.7096 test 35.536 35.536 46.2663 94.8929 94.8929 154.354 38.706 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 38.7096 50.6694 93.2983 93.2983 152.098 41.6452 41.6452 test 38.706 50.6666 93.3041 93.3041 152.101 41.6413 41.6413 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 54.801 91.6894 91.6894 149.808 44.3216 44.3216 58.6128 test 54.798 91.695 91.695 149.811 44.3174 44.3174 58.6096 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 90.1045 90.1045 147.548 46.709 46.709 62.0438 88.5942 test 90.1099 90.1099 147.552 46.7046 46.7046 62.0404 88.5995 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 88.5942 145.397 48.7705 48.7705 65.0221 87.2162 87.2162 test 88.5995 145.4 48.7659 48.7659 65.0186 87.2213 87.2213 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 143.44 50.4603 50.4603 67.4669 86.0353 86.0353 141.774 test 143.443 50.4555 50.4555 67.4634 86.0404 86.0404 141.777 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 51.7253 51.7253 69.2943 85.121 85.121 140.494 52.5123 test 51.7204 51.7204 69.2906 85.126 85.126 140.497 52.5073 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 52.5123 70.4275 84.5391 84.5391 139.686 52.7799 52.7799 test 52.5073 70.4238 84.5441 84.5441 139.689 52.7749 52.7749 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 70.812 84.339 84.339 139.409 52.6528 52.7313 70.6225 test 70.8082 84.344 84.344 139.412 52.6475 52.726 70.6185 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 84.515 84.7854 139.135 52.2979 52.5922 70.1039 85.0309 test 84.5201 84.7907 139.138 52.2922 52.5861 70.0992 85.0362 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 86.0383 138.324 51.7839 52.381 69.3541 85.8534 87.9034 test 86.0443 138.327 51.7772 52.3734 69.3485 85.8591 87.9103 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 137.005 51.196 52.1214 68.4504 86.9345 90.1755 135.226 test 137.008 51.188 52.1121 68.4438 86.9406 90.1833 135.23 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 50.613 51.8369 67.4369 88.2195 92.6792 133.052 50.0957 test 50.6036 51.8255 67.4295 88.2261 92.6879 133.056 50.0845 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 51.5459 66.3397 89.6544 95.2719 130.56 49.6837 51.2605 test 51.5322 66.3317 89.6613 95.2814 130.565 49.6705 51.2442 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 65.1809 91.1902 97.8376 127.837 49.3977 50.9866 63.985 test 65.1724 91.1974 97.8479 127.841 49.3823 50.9678 63.9764 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 92.7862 100.282 124.973 49.243 50.7272 62.7824 94.4111 test 92.7936 100.293 124.978 49.2252 50.7058 62.7739 94.4186 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 102.53 122.061 49.2122 50.4848 61.6102 96.0422 104.519 test 102.541 122.067 49.1919 50.4609 61.6021 96.0496 104.531 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 119.19 49.2859 50.2643 60.5132 97.6621 106.204 116.445 test 119.197 49.2629 50.2381 60.5061 97.6692 106.216 116.453 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 49.4317 50.074 59.546 99.2489 107.548 113.91 49.6032 test 49.406 50.0459 59.54 99.2554 107.561 113.919 49.575 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 49.9253 58.7734 100.747 108.526 111.694 49.7429 49.83 test 49.8958 58.7688 100.753 108.538 111.704 49.7128 49.7995 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 58.2671 101.986 109.119 110.008 49.7971 49.7971 58.0897 test 58.2637 101.99 109.132 110.02 49.7663 49.7663 58.0868 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 102.524 109.318 109.318 48.155 51.4885 57.6618 102.671 test 102.527 109.331 109.331 48.1244 51.4576 57.6583 102.675 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 108.88 109.794 46.6021 53.1842 56.4238 103.086 108.489 test 108.893 109.807 46.5718 53.1532 56.4187 103.091 108.501 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 110.297 45.1721 54.5021 54.8358 103.695 108.148 110.812 test 110.309 45.1421 54.4945 54.8047 103.701 108.161 110.824 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 43.892 52.0795 56.3931 104.407 107.861 111.32 42.7826 test 43.8623 52.0686 56.3621 104.414 107.874 111.333 42.7534 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 49.3733 57.8074 105.133 107.626 111.802 41.8592 46.6235 test 49.3588 57.7764 105.141 107.639 111.815 41.8304 46.6052 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 59.0332 105.803 107.442 112.237 41.1324 44.0855 60.0306 test 59.0023 105.813 107.454 112.249 41.1039 44.0635 59.9998 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 106.366 107.303 112.602 40.6091 42.019 60.7672 106.787 test 106.376 107.316 112.614 40.5809 41.9939 60.7364 106.798 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 107.208 112.879 40.2936 40.6621 61.2189 107.046 107.152 test 107.22 112.891 40.2656 40.6348 61.1881 107.058 107.165 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 113.051 40.1883 40.1883 61.3711 107.134 107.134 113.11 test 113.064 40.1602 40.1602 61.3403 107.146 107.146 113.122 Pseudo Pseudo Species Species Species Species Total Total d d f benchmark I Na Na I Na I 0.81 7.19 0.0 0.0 0.0 test I Na Na I Na I 0.81 7.19 0.0 0.0 0.0 f ir ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.0 1.69109 1.69109 1.69109 0.0 0.0 test 0.0 0.0 0.0 0.0 1.69109 1.69109 1.69109 0.0 0.0 ir ir ir ir ir ir ir ir benchmark 0.0 1.69109 1.69109 1.69109 0.0 0.0 0.0 1.69109 test 0.0 1.69109 1.69109 1.69109 0.0 0.0 0.0 1.69109 ir ir p p q q q q q q q benchmark 1.69109 1.69109 0.85 5.4 0.0 0.0 0.0 0.025 0.025 0.0 0.05 test 1.69109 1.69109 0.85 5.4 0.0 0.0 0.0 0.025 0.025 0.0 0.05 q q q q q q q q q q q benchmark 0.05 0.0 0.075 0.075 0.0 0.1 0.1 0.0 0.125 0.125 0.0 test 0.05 0.0 0.075 0.075 0.0 0.1 0.1 0.0 0.125 0.125 0.0 q q q q q q q q q q q benchmark 0.15 0.15 0.0 0.175 0.175 0.0 0.2 0.2 0.0 0.225 0.225 test 0.15 0.15 0.0 0.175 0.175 0.0 0.2 0.2 0.0 0.225 0.225 q q q q q q q q q q q benchmark 0.0 0.25 0.25 0.0 0.275 0.275 0.0 0.3 0.3 0.0 0.325 test 0.0 0.25 0.25 0.0 0.275 0.275 0.0 0.3 0.3 0.0 0.325 q q q q q q q q q q q benchmark 0.325 0.0 0.35 0.35 0.0 0.375 0.375 0.0 0.4 0.4 0.0 test 0.325 0.0 0.35 0.35 0.0 0.375 0.375 0.0 0.4 0.4 0.0 q q q q q q q q q q q benchmark 0.425 0.425 0.0 0.45 0.45 0.0 0.475 0.475 0.0 0.5 0.5 test 0.425 0.425 0.0 0.45 0.45 0.0 0.475 0.475 0.0 0.5 0.5 q q q q q q q q q q q benchmark 0.0 0.517 0.517 0.034 0.534 0.534 0.069 0.552 0.552 0.103 0.569 test 0.0 0.517 0.517 0.034 0.534 0.534 0.069 0.552 0.552 0.103 0.569 q q q q q q q q q q q benchmark 0.569 0.138 0.586 0.586 0.172 0.603 0.603 0.207 0.621 0.621 0.241 test 0.569 0.138 0.586 0.586 0.172 0.603 0.603 0.207 0.621 0.621 0.241 q q q q q q q q q q q benchmark 0.638 0.638 0.276 0.655 0.655 0.31 0.672 0.672 0.345 0.69 0.69 test 0.638 0.638 0.276 0.655 0.655 0.31 0.672 0.672 0.345 0.69 0.69 q q q q q q q q q q q benchmark 0.379 0.707 0.707 0.414 0.724 0.724 0.448 0.741 0.741 0.483 0.759 test 0.379 0.707 0.707 0.414 0.724 0.724 0.448 0.741 0.741 0.483 0.759 q q q q q q q q q q q benchmark 0.759 0.517 0.776 0.776 0.552 0.793 0.793 0.586 0.81 0.81 0.621 test 0.759 0.517 0.776 0.776 0.552 0.793 0.793 0.586 0.81 0.81 0.621 q q q q q q q q q q q benchmark 0.828 0.828 0.655 0.845 0.845 0.69 0.862 0.862 0.724 0.879 0.879 test 0.828 0.828 0.655 0.845 0.845 0.69 0.862 0.862 0.724 0.879 0.879 q q q q q q q q q q q benchmark 0.759 0.897 0.897 0.793 0.914 0.914 0.828 0.931 0.931 0.862 0.948 test 0.759 0.897 0.897 0.793 0.914 0.914 0.828 0.931 0.931 0.862 0.948 q q q q q q q q q q q benchmark 0.948 0.897 0.966 0.966 0.931 0.983 0.983 0.966 1.0 1.0 1.0 test 0.948 0.897 0.966 0.966 0.931 0.983 0.983 0.966 1.0 1.0 1.0 q q q q q q q q q q q benchmark 1.0 1.0 1.0 0.972 0.972 0.972 0.944 0.944 0.944 0.917 0.917 test 1.0 1.0 1.0 0.972 0.972 0.972 0.944 0.944 0.944 0.917 0.917 q q q q q q q q q q q benchmark 0.917 0.889 0.889 0.889 0.861 0.861 0.861 0.833 0.833 0.833 0.806 test 0.917 0.889 0.889 0.889 0.861 0.861 0.861 0.833 0.833 0.833 0.806 q q q q q q q q q q q benchmark 0.806 0.806 0.778 0.778 0.778 0.75 0.75 0.75 0.722 0.722 0.722 test 0.806 0.806 0.778 0.778 0.778 0.75 0.75 0.75 0.722 0.722 0.722 q q q q q q q q q q q benchmark 0.694 0.694 0.694 0.667 0.667 0.667 0.639 0.639 0.639 0.611 0.611 test 0.694 0.694 0.694 0.667 0.667 0.667 0.639 0.639 0.639 0.611 0.611 q q q q q q q q q q q benchmark 0.611 0.583 0.583 0.583 0.556 0.556 0.556 0.528 0.528 0.528 0.5 test 0.611 0.583 0.583 0.583 0.556 0.556 0.556 0.528 0.528 0.528 0.5 q q q q q q q q q q q benchmark 0.5 0.5 0.5 0.517 0.483 0.5 0.533 0.467 0.5 0.55 0.45 test 0.5 0.5 0.5 0.517 0.483 0.5 0.533 0.467 0.5 0.55 0.45 q q q q q q q q q q q benchmark 0.5 0.567 0.433 0.5 0.583 0.417 0.5 0.6 0.4 0.5 0.617 test 0.5 0.567 0.433 0.5 0.583 0.417 0.5 0.6 0.4 0.5 0.617 q q q q q q q q q q q benchmark 0.383 0.5 0.633 0.367 0.5 0.65 0.35 0.5 0.667 0.333 0.5 test 0.383 0.5 0.633 0.367 0.5 0.65 0.35 0.5 0.667 0.333 0.5 q q q q q q q q q q q benchmark 0.683 0.317 0.5 0.7 0.3 0.5 0.717 0.283 0.5 0.733 0.267 test 0.683 0.317 0.5 0.7 0.3 0.5 0.717 0.283 0.5 0.733 0.267 q q q q q q q q q q q benchmark 0.5 0.75 0.25 0.5 0.725 0.225 0.5 0.7 0.2 0.5 0.675 test 0.5 0.75 0.25 0.5 0.725 0.225 0.5 0.7 0.2 0.5 0.675 q q q q q q q q q q q benchmark 0.175 0.5 0.65 0.15 0.5 0.625 0.125 0.5 0.6 0.1 0.5 test 0.175 0.5 0.65 0.15 0.5 0.625 0.125 0.5 0.6 0.1 0.5 q q q q q q q q q q q benchmark 0.575 0.075 0.5 0.55 0.05 0.5 0.525 0.025 0.5 0.5 0.0 test 0.575 0.075 0.5 0.55 0.05 0.5 0.525 0.025 0.5 0.5 0.0 s s benchmark -0.04 1.78 test -0.04 1.78 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename RbBr-ef-dm.param .param) 2> test.err.141216.inp=RbBr-ef-dm.param >&2 && mv $(basename RbBr-ef-dm.param .param).castep test.out.141216.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. Passed. Born Born Born Born Born Born Born benchmark -1.14119 0.0 0.0 0.0 -1.14119 0.0 0.0 test -1.14119 0.0 0.0 0.0 -1.14119 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.14119 1.14119 0.0 0.0 0.0 1.14119 test 0.0 -1.14119 1.14119 0.0 0.0 0.0 1.14119 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 1.14119 -0.69 0.69 -1031.72085871 0.0 test 0.0 0.0 0.0 1.14119 -0.69 0.69 -1031.72085871 0.0 Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 4.65239 -0.0 -0.0 0.0 2.63734 test 4.65239 0.0 0.0 0.0 2.63734 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 -0.0 4.65239 -0.0 0.0 test 0.0 0.0 4.65239 -0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 2.63734 -0.0 -0.0 4.65239 test 0.0 2.63734 0.0 -0.0 4.65239 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 2.04245 2.04245 2.04245 103.175 103.175 103.175 -0.015552 test 2.04263 2.04263 2.04263 103.175 103.175 103.175 -0.015552 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.015552 -0.015552 103.175 103.175 103.175 -0.015552 -0.015552 test -0.015552 -0.015552 103.175 103.175 103.175 -0.015552 -0.015552 Phonon Phonon Phonon Phonon Polarisability Polarisability benchmark -0.015479 103.175 103.175 137.034 9.42603 0.0 test -0.015483 103.175 103.175 137.034 9.42603 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 21.0265 -0.0 -0.0 test 0.0 21.0265 0.0 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 9.42603 0.0 -0.0 test 0.0 9.42603 0.0 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 21.0265 -0.0 0.0 0.0 test 21.0265 -0.0 0.0 0.0 Polarisability Polarisability Polarisability Polarisability Pseudo benchmark 9.42603 -0.0 -0.0 21.0265 Br test 9.42603 0.0 -0.0 21.0265 Br Pseudo Species Species Species Species Total Total d d f f benchmark Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 test Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.727565 0.727565 0.727565 0.0 test 0.0 0.0 0.0 0.727565 0.727565 0.727565 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.727565 0.727565 0.727565 0.0 0.0 test 0.0 0.0 0.727565 0.727565 0.727565 0.0 0.0 ir ir ir ir p p q q q q q q benchmark 0.0 0.727565 0.727565 0.727565 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.727565 0.727565 0.727565 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 q q q s s benchmark 0.0 0.0 0.0 2.11 2.16 test 0.0 0.0 0.0 2.11 2.16 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename RbBr-efield.param .param) 2> test.err.141216.inp=RbBr-efield.param >&2 && mv $(basename RbBr-efield.param .param).castep test.out.141216.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. Passed. Born Born Born Born Born Born Born benchmark -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 test -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 test 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 test 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 4.65074 -0.0 0.0 0.0 2.63734 test 4.65074 -0.0 -0.0 0.0 2.63734 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 -0.0 4.65074 -0.0 0.0 test 0.0 -0.0 4.65074 -0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 2.63734 0.0 -0.0 4.65074 test 0.0 2.63734 -0.0 -0.0 4.65074 Polarisability Polarisability Polarisability Polarisability benchmark 9.42602 0.0 0.0 21.017 test 9.42602 0.0 0.0 21.017 Polarisability Polarisability Polarisability Polarisability benchmark -0.0 0.0 0.0 9.42602 test -0.0 -0.0 0.0 9.42602 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 -0.0 21.017 -0.0 test 0.0 -0.0 21.017 -0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 0.0 9.42602 0.0 test 0.0 0.0 9.42602 -0.0 Polarisability Polarisability Pseudo Pseudo Species Species Species benchmark -0.0 21.017 Br Rb Br Rb Br test -0.0 21.017 Br Rb Br Rb Br Species Total Total d d f f p p s s benchmark Rb 7.69 8.31 0.0 0.0 0.0 0.0 5.58 6.15 2.11 2.16 test Rb 7.69 8.31 0.0 0.0 0.0 0.0 5.58 6.15 2.11 2.16 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename RbBr-ef.param .param) 2> test.err.141216.inp=RbBr-ef.param >&2 && mv $(basename RbBr-ef.param .param).castep test.out.141216.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. Passed. Born Born Born Born Born Born Born benchmark -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 test -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 test 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 test 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 4.65074 0.0 0.0 0.0 2.63734 test 4.65074 0.0 0.0 0.0 2.63734 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 0.0 4.65074 -0.0 0.0 test 0.0 0.0 4.65074 -0.0 0.0 Permittivity Permittivity Permittivity Permittivity Permittivity benchmark 0.0 2.63734 0.0 -0.0 4.65074 test 0.0 2.63734 0.0 -0.0 4.65074 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 2.50804 2.50804 2.50804 103.165 103.165 103.165 -0.015552 test 2.50801 2.50801 2.50801 103.165 103.165 103.165 -0.015552 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.015552 -0.015552 103.165 103.165 103.165 -0.015552 -0.015552 test -0.015552 -0.015552 103.165 103.165 103.165 -0.015552 -0.015552 Phonon Phonon Phonon Phonon Polarisability Polarisability benchmark -0.01544 103.165 103.165 136.997 9.42602 0.0 test -0.015435 103.165 103.165 136.997 9.42602 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 21.017 0.0 0.0 test 0.0 21.017 0.0 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 0.0 9.42602 0.0 0.0 test 0.0 9.42602 0.0 0.0 Polarisability Polarisability Polarisability Polarisability benchmark 21.017 -0.0 0.0 0.0 test 21.017 -0.0 0.0 0.0 Polarisability Polarisability Polarisability Polarisability Pseudo benchmark 9.42602 0.0 -0.0 21.017 Br test 9.42602 0.0 -0.0 21.017 Br Pseudo Species Species Species Species Total Total d d f f benchmark Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 test Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.726831 0.726831 0.726831 0.0 test 0.0 0.0 0.0 0.726831 0.726831 0.726831 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.726831 0.726831 0.726831 0.0 0.0 test 0.0 0.0 0.726831 0.726831 0.726831 0.0 0.0 ir ir ir ir p p q q q q q q benchmark 0.0 0.726831 0.726831 0.726831 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.726831 0.726831 0.726831 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 q q q s s benchmark 0.0 0.0 0.0 2.11 2.16 test 0.0 0.0 0.0 2.11 2.16 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename NH3-TS-PhonGamma-400.param .param) 2> test.err.141216.inp=NH3-TS-PhonGamma-400.param >&2 && mv $(basename NH3-TS-PhonGamma-400.param .param).castep test.out.141216.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC. Passed. Born Born Born Born Born Born Born benchmark 0.24589 0.00022 -0.09965 -0.00899 0.16169 0.0263 -0.16777 test 0.24589 0.00022 -0.09965 -0.00899 0.16169 0.0263 -0.16777 Born Born Born Born Born Born Born benchmark -0.01988 0.39822 0.16169 0.0263 -0.00899 -0.01988 0.39822 test -0.01988 0.39822 0.16169 0.0263 -0.00899 -0.01988 0.39822 Born Born Born Born Born Born Born benchmark -0.16777 0.00022 -0.09965 0.24589 0.24589 0.00022 0.09965 test -0.16777 0.00022 -0.09965 0.24589 0.24589 0.00022 0.09965 Born Born Born Born Born Born Born benchmark -0.00899 0.16169 -0.0263 0.16777 0.01988 0.39822 0.39822 test -0.00899 0.16169 -0.0263 0.16777 0.01988 0.39822 0.39822 Born Born Born Born Born Born Born benchmark 0.16777 0.01988 0.09965 0.24589 0.00022 -0.0263 -0.00899 test 0.16777 0.01988 0.09965 0.24589 0.00022 -0.0263 -0.00899 Born Born Born Born Born Born Born benchmark 0.16169 0.39822 0.16777 -0.01988 0.09965 0.24589 -0.00022 test 0.16169 0.39822 0.16777 -0.01988 0.09965 0.24589 -0.00022 Born Born Born Born Born Born Born benchmark 0.0263 0.00899 0.16169 0.39822 -0.16777 -0.01988 -0.09965 test 0.0263 0.00899 0.16169 0.39822 -0.16777 -0.01988 -0.09965 Born Born Born Born Born Born Born benchmark 0.24589 0.00022 0.0263 -0.00899 0.16169 0.16169 0.0263 test 0.24589 0.00022 0.0263 -0.00899 0.16169 0.16169 0.0263 Born Born Born Born Born Born Born benchmark 0.00899 -0.01988 0.39822 0.16777 -0.00022 0.09965 0.24589 test 0.00899 -0.01988 0.39822 0.16777 -0.00022 0.09965 0.24589 Born Born Born Born Born Born Born benchmark 0.24589 -0.00022 -0.09965 0.00899 0.16169 -0.0263 -0.16777 test 0.24589 -0.00022 -0.09965 0.00899 0.16169 -0.0263 -0.16777 Born Born Born Born Born Born Born benchmark 0.01988 0.39822 0.39822 -0.16777 0.01988 -0.09965 0.24589 test 0.01988 0.39822 0.39822 -0.16777 0.01988 -0.09965 0.24589 Born Born Born Born Born Born Born benchmark -0.00022 -0.0263 0.00899 0.16169 0.24589 -0.00022 0.09965 test -0.00022 -0.0263 0.00899 0.16169 0.24589 -0.00022 0.09965 Born Born Born Born Born Born Born benchmark 0.00899 0.16169 0.0263 0.16777 -0.01988 0.39822 0.16169 test 0.00899 0.16169 0.0263 0.16777 -0.01988 0.39822 0.16169 Born Born Born Born Born Born Born benchmark -0.0263 0.00899 0.01988 0.39822 -0.16777 -0.00022 -0.09965 test -0.0263 0.00899 0.01988 0.39822 -0.16777 -0.00022 -0.09965 Born Born Born Born Born Born Born benchmark 0.24589 0.16169 -0.0263 -0.00899 0.01988 0.39822 0.16777 test 0.24589 0.16169 -0.0263 -0.00899 0.01988 0.39822 0.16777 Born Born Born Born Born Born Born benchmark 0.00022 0.09965 0.24589 -0.8058 0.01753 0.02439 0.02439 test 0.00022 0.09965 0.24589 -0.8058 0.01753 0.02439 0.02439 Born Born Born Born Born Born Born benchmark -0.8058 0.01753 0.01753 0.02439 -0.8058 -0.8058 0.01753 test -0.8058 0.01753 0.01753 0.02439 -0.8058 -0.8058 0.01753 Born Born Born Born Born Born Born benchmark -0.02439 0.02439 -0.8058 -0.01753 -0.01753 -0.02439 -0.8058 test -0.02439 0.02439 -0.8058 -0.01753 -0.01753 -0.02439 -0.8058 Born Born Born Born Born Born Born benchmark -0.8058 -0.01753 -0.02439 -0.02439 -0.8058 0.01753 -0.01753 test -0.8058 -0.01753 -0.02439 -0.02439 -0.8058 0.01753 -0.01753 Born Born Born Born Born Born Born benchmark 0.02439 -0.8058 -0.8058 -0.01753 0.02439 -0.02439 -0.8058 test 0.02439 -0.8058 -0.8058 -0.01753 0.02439 -0.02439 -0.8058 Born Born Born Born Charge Charge Charge Charge Charge benchmark -0.01753 0.01753 -0.02439 -0.8058 0.37 0.37 0.37 0.37 0.37 test -0.01753 0.01753 -0.02439 -0.8058 0.37 0.37 0.37 0.37 0.37 Charge Charge Charge Charge Charge Charge Charge Charge Charge Charge benchmark 0.37 0.37 0.37 0.37 0.37 0.37 0.37 -1.12 -1.12 -1.12 test 0.37 0.37 0.37 0.37 0.37 0.37 0.37 -1.12 -1.12 -1.12 Charge Energy Force Force Force Force Force benchmark -1.12 -1267.60230126 -0.00256 0.00022 -0.00044 0.00022 -0.00044 test -1.12 -1267.60231976 -0.00256 0.00022 -0.00044 0.00022 -0.00044 Force Force Force Force Force Force Force benchmark -0.00256 0.00256 -0.00022 -0.00044 -0.00044 0.00256 -0.00022 test -0.00256 0.00256 -0.00022 -0.00044 -0.00044 0.00256 -0.00022 Force Force Force Force Force Force Force benchmark 0.00044 -0.00256 -0.00022 -0.00044 -0.00256 0.00022 -0.00022 test 0.00044 -0.00256 -0.00022 -0.00044 -0.00256 0.00022 -0.00022 Force Force Force Force Force Force Force benchmark 0.00044 -0.00256 0.00256 0.00022 0.00044 0.00044 0.00256 test 0.00044 -0.00256 0.00256 0.00022 0.00044 0.00044 0.00256 Force Force Force Force Force Force Force benchmark 0.00022 -0.00256 -0.00022 0.00044 0.00022 0.00044 0.00256 test 0.00022 -0.00256 -0.00022 0.00044 0.00022 0.00044 0.00256 Force Force Force Force Force Force Force benchmark -0.00022 -0.00044 0.00256 -0.00074 -0.00074 -0.00074 0.00074 test -0.00022 -0.00044 0.00256 -0.00074 -0.00074 -0.00074 0.00074 Force Force Force Force Force Force Force benchmark 0.00074 -0.00074 -0.00074 0.00074 0.00074 0.00074 -0.00074 test 0.00074 -0.00074 -0.00074 0.00074 0.00074 0.00074 -0.00074 Force Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion benchmark 0.00074 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 test 0.00074 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion benchmark 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 test 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy benchmark 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 -12.39 test 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 -12.39 PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon benchmark -260.1361 -0.071363 -0.071363 -0.071362 152.759 152.759 175.76 test -260.1361 -0.071362 -0.071362 -0.071362 152.76 152.76 175.762 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 202.808 202.808 202.808 253.573 253.573 253.573 308.917 test 202.808 202.808 202.808 253.573 253.573 253.573 308.927 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 308.917 308.917 356.273 357.989 357.989 419.497 419.497 test 308.927 308.927 356.28 357.996 357.996 419.505 419.505 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 419.497 589.162 589.162 589.162 1091.37 1091.37 1091.37 test 419.505 589.167 589.167 589.167 1091.37 1091.37 1091.37 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1109.12 1568.94 1568.94 1588.31 1588.31 1588.31 1634.02 test 1109.12 1568.94 1568.94 1588.32 1588.32 1588.32 1634.02 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1634.02 1634.02 3247.74 3256.75 3256.75 3256.75 3376.3 test 1634.02 1634.02 3247.74 3256.75 3256.75 3256.75 3376.3 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 3376.3 3376.3 3377.15 3377.15 3391.0 3391.0 3391.0 test 3376.3 3376.3 3377.15 3377.15 3391.0 3391.0 3391.0 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.071362 -0.071362 14.2327 152.759 152.759 175.76 202.808 test -0.071362 -0.071362 14.23 152.76 152.76 175.762 202.808 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 202.808 204.138 253.573 253.573 254.689 308.917 308.917 test 202.808 204.138 253.573 253.573 254.688 308.927 308.927 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 309.396 356.273 357.989 357.989 419.497 419.497 482.478 test 309.406 356.28 357.996 357.996 419.505 419.505 482.485 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 589.162 589.162 593.408 1091.37 1091.37 1105.83 1109.12 test 589.167 589.167 593.413 1091.37 1091.37 1105.83 1109.12 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1568.94 1568.94 1588.31 1588.31 1589.57 1634.02 1634.02 test 1568.94 1568.94 1588.32 1588.32 1589.58 1634.02 1634.02 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1634.05 3247.74 3256.75 3256.75 3257.41 3376.3 3376.3 test 1634.05 3247.74 3256.75 3256.75 3257.41 3376.3 3376.3 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo benchmark 3377.15 3377.15 3379.47 3391.0 3391.0 3404.04 H test 3377.15 3377.15 3379.47 3391.0 3391.0 3404.04 H Pseudo Species Species Species Species Species Species Species Species benchmark N H H H H H H H H test N H H H H H H H H Species Species Species Species Species Species Species Species benchmark H H H H N N N N test H H H H N N N N Species Species Species Species Species Species Species Species benchmark H H H H H H H H test H H H H H H H H Species Species Species Species Species Species Species Species Total benchmark H H H H N N N N 0.63 test H H H H N N N N 0.63 Total Total Total Total Total Total Total Total Total Total Total benchmark 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 test 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 Total Total Total Total d d d d d d d d d d d benchmark 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 d d d d d f f f f f f f f f f f f benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f ir ir ir ir ir benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.118271 0.118271 0.118271 0.126347 0.126347 0.126347 test 0.0 0.118267 0.118267 0.118267 0.12634 0.12634 0.12634 ir ir ir ir ir ir ir benchmark 0.0739305 0.0739305 0.0739305 0.0 0.0 0.0 8.54167 test 0.0739216 0.0739216 0.0739216 0.0 0.0 0.0 8.5417 ir ir ir ir ir ir ir benchmark 8.54167 8.54167 0.497343 0.497343 0.497343 4.28607 4.28607 test 8.5417 8.5417 0.497345 0.497345 0.497345 4.28607 4.28607 ir ir ir ir ir ir ir benchmark 4.28607 0.0 0.0 0.0 0.54686 0.54686 0.54686 test 4.28607 0.0 0.0 0.0 0.546862 0.546862 0.546862 ir ir ir ir ir ir ir benchmark 0.0139181 0.0139181 0.0139181 0.0 0.680046 0.680046 0.680046 test 0.0139181 0.0139181 0.0139181 0.0 0.680048 0.680048 0.680048 ir ir ir ir ir ir ir benchmark 5.66755 5.66755 5.66755 0.0 0.0 9.73232 9.73232 test 5.66755 5.66755 5.66755 0.0 0.0 9.73233 9.73233 ir ir ir ir ir ir ir benchmark 9.73232 0.0 0.0 0.0 0.0 0.0 0.0 test 9.73233 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.118271 0.118271 0.0498101 0.126347 0.126347 0.0511362 0.0739305 test 0.118267 0.118267 0.0498098 0.12634 0.12634 0.0511357 0.0739216 ir ir ir ir ir ir ir benchmark 0.0739305 0.0239224 0.0 0.0 0.0 8.54167 8.54167 test 0.0739216 0.0239192 0.0 0.0 0.0 8.5417 8.5417 ir ir ir ir ir ir ir benchmark 7.45579 0.497343 0.497343 1.0068 4.28607 4.28607 4.73404 test 7.45579 0.497345 0.497345 1.00681 4.28607 4.28607 4.73405 ir ir ir ir ir ir ir benchmark 0.0 0.0 0.0 0.54686 0.54686 0.590119 0.0139181 test 0.0 0.0 0.0 0.546862 0.546862 0.59012 0.0139181 ir ir ir ir ir ir ir benchmark 0.0139181 0.0157586 0.0 0.680046 0.680046 0.54396 5.66755 test 0.0139181 0.0157586 0.0 0.680048 0.680048 0.543961 5.66755 ir ir ir ir ir ir ir benchmark 5.66755 0.0 0.0 1.44522 9.73232 9.73232 14.3887 test 5.66755 0.0 0.0 1.44522 9.73233 9.73233 14.3887 p p p p p p p p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.42 4.42 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.42 4.42 p p q q q q q q s s s s s s s benchmark 4.42 4.42 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 test 4.42 4.42 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 s s s s s s s s s benchmark 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 test 0.63 0.63 0.63 0.63 0.63 1.7 1.7 1.7 1.7 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename NH3-D2-PhonGamma-400.param .param) 2> test.err.141216.inp=NH3-D2-PhonGamma-400.param >&2 && mv $(basename NH3-D2-PhonGamma-400.param .param).castep test.out.141216.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC. Passed. Born Born Born Born Born Born Born benchmark 0.26137 0.00364 -0.1038 -0.00379 0.15789 0.02571 -0.17126 test 0.26137 0.00364 -0.1038 -0.00379 0.15789 0.02571 -0.17126 Born Born Born Born Born Born Born benchmark -0.02215 0.39919 0.15789 0.02571 -0.00379 -0.02215 0.39919 test -0.02215 0.39919 0.15789 0.02571 -0.00379 -0.02215 0.39919 Born Born Born Born Born Born Born benchmark -0.17126 0.00364 -0.1038 0.26137 0.26137 0.00364 0.1038 test -0.17126 0.00364 -0.1038 0.26137 0.26137 0.00364 0.1038 Born Born Born Born Born Born Born benchmark -0.00379 0.15789 -0.02571 0.17126 0.02215 0.39919 0.39919 test -0.00379 0.15789 -0.02571 0.17126 0.02215 0.39919 0.39919 Born Born Born Born Born Born Born benchmark 0.17126 0.02215 0.1038 0.26137 0.00364 -0.02571 -0.00379 test 0.17126 0.02215 0.1038 0.26137 0.00364 -0.02571 -0.00379 Born Born Born Born Born Born Born benchmark 0.15789 0.39919 0.17126 -0.02215 0.1038 0.26137 -0.00364 test 0.15789 0.39919 0.17126 -0.02215 0.1038 0.26137 -0.00364 Born Born Born Born Born Born Born benchmark 0.02571 0.00379 0.15789 0.39919 -0.17126 -0.02215 -0.1038 test 0.02571 0.00379 0.15789 0.39919 -0.17126 -0.02215 -0.1038 Born Born Born Born Born Born Born benchmark 0.26137 0.00364 0.02571 -0.00379 0.15789 0.15789 0.02571 test 0.26137 0.00364 0.02571 -0.00379 0.15789 0.15789 0.02571 Born Born Born Born Born Born Born benchmark 0.00379 -0.02215 0.39919 0.17126 -0.00364 0.1038 0.26137 test 0.00379 -0.02215 0.39919 0.17126 -0.00364 0.1038 0.26137 Born Born Born Born Born Born Born benchmark 0.26137 -0.00364 -0.1038 0.00379 0.15789 -0.02571 -0.17126 test 0.26137 -0.00364 -0.1038 0.00379 0.15789 -0.02571 -0.17126 Born Born Born Born Born Born Born benchmark 0.02215 0.39919 0.39919 -0.17126 0.02215 -0.1038 0.26137 test 0.02215 0.39919 0.39919 -0.17126 0.02215 -0.1038 0.26137 Born Born Born Born Born Born Born benchmark -0.00364 -0.02571 0.00379 0.15789 0.26137 -0.00364 0.1038 test -0.00364 -0.02571 0.00379 0.15789 0.26137 -0.00364 0.1038 Born Born Born Born Born Born Born benchmark 0.00379 0.15789 0.02571 0.17126 -0.02215 0.39919 0.15789 test 0.00379 0.15789 0.02571 0.17126 -0.02215 0.39919 0.15789 Born Born Born Born Born Born Born benchmark -0.02571 0.00379 0.02215 0.39919 -0.17126 -0.00364 -0.1038 test -0.02571 0.00379 0.02215 0.39919 -0.17126 -0.00364 -0.1038 Born Born Born Born Born Born Born benchmark 0.26137 0.15789 -0.02571 -0.00379 0.02215 0.39919 0.17126 test 0.26137 0.15789 -0.02571 -0.00379 0.02215 0.39919 0.17126 Born Born Born Born Born Born Born benchmark 0.00364 0.1038 0.26137 -0.81846 0.02061 0.01978 0.01978 test 0.00364 0.1038 0.26137 -0.81846 0.02061 0.01978 0.01978 Born Born Born Born Born Born Born benchmark -0.81846 0.02061 0.02061 0.01978 -0.81846 -0.81846 0.02061 test -0.81846 0.02061 0.02061 0.01978 -0.81846 -0.81846 0.02061 Born Born Born Born Born Born Born benchmark -0.01978 0.01978 -0.81846 -0.02061 -0.02061 -0.01978 -0.81846 test -0.01978 0.01978 -0.81846 -0.02061 -0.02061 -0.01978 -0.81846 Born Born Born Born Born Born Born benchmark -0.81846 -0.02061 -0.01978 -0.01978 -0.81846 0.02061 -0.02061 test -0.81846 -0.02061 -0.01978 -0.01978 -0.81846 0.02061 -0.02061 Born Born Born Born Born Born Born benchmark 0.01978 -0.81846 -0.81846 -0.02061 0.01978 -0.01978 -0.81846 test 0.01978 -0.81846 -0.81846 -0.02061 0.01978 -0.01978 -0.81846 Born Born Born Born Charge Charge Charge Charge Charge benchmark -0.02061 0.02061 -0.01978 -0.81846 0.37 0.37 0.37 0.37 0.37 test -0.02061 0.02061 -0.01978 -0.81846 0.37 0.37 0.37 0.37 0.37 Charge Charge Charge Charge Charge Charge Charge Charge Charge Charge benchmark 0.37 0.37 0.37 0.37 0.37 0.37 0.37 -1.12 -1.12 -1.12 test 0.37 0.37 0.37 0.37 0.37 0.37 0.37 -1.12 -1.12 -1.12 Charge Energy Force Force Force Force Force benchmark -1.12 -1267.6045184 0.0002 5e-05 -3e-05 5e-05 -3e-05 test -1.12 -1267.6045369 0.0002 5e-05 -3e-05 5e-05 -3e-05 Force Force Force Force Force Force Force benchmark 0.0002 -0.0002 -5e-05 -3e-05 -3e-05 -0.0002 -5e-05 test 0.0002 -0.0002 -5e-05 -3e-05 -3e-05 -0.0002 -5e-05 Force Force Force Force Force Force Force benchmark 3e-05 0.0002 -5e-05 -3e-05 0.0002 5e-05 -5e-05 test 3e-05 0.0002 -5e-05 -3e-05 0.0002 5e-05 -5e-05 Force Force Force Force Force Force Force benchmark 3e-05 0.0002 -0.0002 5e-05 3e-05 3e-05 -0.0002 test 3e-05 0.0002 -0.0002 5e-05 3e-05 3e-05 -0.0002 Force Force Force Force Force Force Force benchmark 5e-05 0.0002 -5e-05 3e-05 5e-05 3e-05 -0.0002 test 5e-05 0.0002 -5e-05 3e-05 5e-05 3e-05 -0.0002 Force Force Force Force Force Force Force benchmark -5e-05 -3e-05 -0.0002 0.00047 0.00047 0.00047 -0.00047 test -5e-05 -3e-05 -0.0002 0.00048 0.00048 0.00048 -0.00048 Force Force Force Force Force Force Force benchmark -0.00047 0.00047 0.00047 -0.00047 -0.00047 -0.00047 0.00047 test -0.00048 0.00048 0.00048 -0.00048 -0.00048 -0.00048 0.00048 Force Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion benchmark -0.00047 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 test -0.00048 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion benchmark 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 test 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy benchmark 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 -12.39 test 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 -12.39 PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon benchmark -260.1361 -0.069416 -0.069416 -0.069416 132.603 132.603 176.203 test -260.1361 -0.069416 -0.069416 -0.069416 132.602 132.602 176.204 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 181.645 181.645 181.645 239.891 239.891 239.891 317.344 test 181.644 181.644 181.644 239.89 239.89 239.89 317.356 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 317.344 317.344 350.596 350.596 358.193 425.739 425.739 test 317.356 317.356 350.605 350.605 358.202 425.747 425.747 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 425.739 586.83 586.83 586.83 1076.02 1076.02 1076.02 test 425.747 586.835 586.835 586.835 1076.02 1076.02 1076.02 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1090.75 1565.88 1565.88 1580.6 1580.6 1580.6 1627.23 test 1090.75 1565.88 1565.88 1580.61 1580.61 1580.61 1627.23 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1627.23 1627.23 3234.6 3242.56 3242.56 3242.56 3367.86 test 1627.23 1627.23 3234.6 3242.57 3242.57 3242.57 3367.86 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 3367.86 3367.86 3371.24 3371.24 3384.53 3384.53 3384.53 test 3367.86 3367.86 3371.24 3371.24 3384.53 3384.53 3384.53 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.069416 -0.069416 7.65593 132.603 132.603 176.203 181.645 test -0.069416 -0.069416 7.65364 132.602 132.602 176.204 181.644 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 181.645 182.647 239.891 239.891 240.719 317.344 317.344 test 181.644 182.647 239.89 239.89 240.718 317.356 317.356 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 317.529 350.596 350.596 358.193 425.739 425.739 484.185 test 317.54 350.605 350.605 358.202 425.747 425.747 484.193 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 586.83 586.83 591.719 1076.02 1076.02 1090.75 1091.09 test 586.835 586.835 591.724 1076.02 1076.02 1090.75 1091.09 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1565.88 1565.88 1580.6 1580.6 1581.84 1627.23 1627.23 test 1565.88 1565.88 1580.61 1580.61 1581.84 1627.23 1627.23 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1627.23 3234.6 3242.56 3242.56 3243.27 3367.86 3367.86 test 1627.24 3234.6 3242.57 3242.57 3243.27 3367.86 3367.86 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo benchmark 3371.24 3371.24 3371.52 3384.53 3384.53 3398.46 H test 3371.24 3371.24 3371.52 3384.53 3384.53 3398.46 H Pseudo Species Species Species Species Species Species Species Species benchmark N H H H H H H H H test N H H H H H H H H Species Species Species Species Species Species Species Species benchmark H H H H N N N N test H H H H N N N N Species Species Species Species Species Species Species Species benchmark H H H H H H H H test H H H H H H H H Species Species Species Species Species Species Species Species Total benchmark H H H H N N N N 0.63 test H H H H N N N N 0.63 Total Total Total Total Total Total Total Total Total Total Total benchmark 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 test 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 Total Total Total Total d d d d d d d d d d d benchmark 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 d d d d d f f f f f f f f f f f f benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 f f f f ir ir ir ir ir benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0 0.0761315 0.0761315 0.0761315 0.0849547 0.0849547 0.0849547 test 0.0 0.0761282 0.0761282 0.0761282 0.0849525 0.0849525 0.0849525 ir ir ir ir ir ir ir benchmark 0.0291799 0.0291799 0.0291799 0.0 0.0 0.0 8.13833 test 0.0291775 0.0291775 0.0291775 0.0 0.0 0.0 8.13834 ir ir ir ir ir ir ir benchmark 8.13833 8.13833 0.580334 0.580334 0.580334 4.42384 4.42384 test 8.13834 8.13834 0.580336 0.580336 0.580336 4.42384 4.42384 ir ir ir ir ir ir ir benchmark 4.42384 0.0 0.0 0.0 0.533928 0.533928 0.533928 test 4.42384 0.0 0.0 0.0 0.53393 0.53393 0.53393 ir ir ir ir ir ir ir benchmark 0.002678 0.002678 0.002678 0.0 0.731301 0.731301 0.731301 test 0.002678 0.002678 0.002678 0.0 0.731303 0.731303 0.731303 ir ir ir ir ir ir ir benchmark 6.35746 6.35746 6.35746 0.0 0.0 10.3561 10.3561 test 6.35744 6.35744 6.35744 0.0 0.0 10.3561 10.3561 ir ir ir ir ir ir ir benchmark 10.3561 0.0 0.0 0.0 0.0 0.0 0.0 test 10.3561 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir benchmark 0.0761315 0.0761315 0.0354316 0.0849547 0.0849547 0.0376742 0.0291799 test 0.0761282 0.0761282 0.0354309 0.0849525 0.0849525 0.0376746 0.0291775 ir ir ir ir ir ir ir benchmark 0.0291799 0.0095517 0.0 0.0 0.0 8.13833 8.13833 test 0.0291775 0.0095508 0.0 0.0 0.0 8.13834 8.13834 ir ir ir ir ir ir ir benchmark 6.89192 0.580334 0.580334 1.13889 4.42384 4.42384 0.0 test 6.89192 0.580336 0.580336 1.1389 4.42384 4.42384 0.0 ir ir ir ir ir ir ir benchmark 4.86824 0.0 0.0 0.533928 0.533928 0.57482 0.002678 test 4.86824 0.0 0.0 0.53393 0.53393 0.574822 0.002678 ir ir ir ir ir ir ir benchmark 0.002678 0.0030141 0.0 0.731301 0.731301 0.580425 6.35746 test 0.002678 0.0030141 0.0 0.731303 0.731303 0.580426 6.35744 ir ir ir ir ir ir ir benchmark 6.35746 0.0 0.0 1.71522 10.3561 10.3561 15.4647 test 6.35744 0.0 0.0 1.71521 10.3561 10.3561 15.4647 p p p p p p p p p p p p p p benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.43 4.43 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.43 4.43 p p q q q q q q s s s s s s s benchmark 4.43 4.43 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 test 4.43 4.43 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 s s s s s s s s s benchmark 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 test 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Se-phon.param .param) 2> test.err.141216.inp=Se-phon.param >&2 && mv $(basename Se-phon.param .param).castep test.out.141216.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Se-fd Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Se-fd. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Se-fd. Passed. Charge Charge Charge Energy Energy Energy benchmark 0.0 0.0 0.0 -777.20314234 -777.20853831 -777.20848628 test 0.0 0.0 0.0 -777.20314234 -777.20853831 -777.20848628 Energy Energy Energy Energy Force benchmark -777.20854346 -777.20856029 -777.20854536 -777.20853471 0.0264 test -777.20854346 -777.20856029 -777.20854536 -777.20853471 0.0264 Force Force Force Force Force Force Force benchmark -0.00927 0.00333 -0.01531 0.00298 -0.00858 -0.01109 0.00629 test -0.00927 0.00333 -0.01531 0.00298 -0.00858 -0.01109 0.00629 Force Force Force Force Force Force Force benchmark 0.00525 -0.03869 0.01069 -0.00505 0.03266 0.00726 0.00823 test 0.00525 -0.03869 0.01069 -0.00505 0.03266 0.00726 0.00823 Force Force Force Force Force Force Force benchmark 0.00603 -0.01796 -0.00318 -0.01629 0.01987 0.00614 0.01209 test 0.00603 -0.01796 -0.00318 -0.01629 0.01987 0.00614 0.01209 Force Force Force Force Force Force Force benchmark 0.00326 2e-05 0.0042 -0.02313 -0.00615 0.00366 -0.01844 test 0.00326 2e-05 0.0042 -0.02313 -0.00615 0.00366 -0.01844 Force Force Force Force Force Force Force benchmark -0.00844 0.00568 0.00697 3e-05 -0.00934 0.01147 0.00841 test -0.00844 0.00568 0.00697 3e-05 -0.00934 0.01147 0.00841 Force Force Force Force Force Force Force benchmark -0.00193 0.00791 0.02858 0.0003 0.00514 -0.01491 0.00163 test -0.00193 0.00791 0.02858 0.0003 0.00514 -0.01491 0.00163 Force Force Force Force Force Force Force benchmark -0.01305 -0.01367 -0.01028 -0.00664 -0.03059 0.01711 0.00512 test -0.01305 -0.01367 -0.01028 -0.00664 -0.03059 0.01711 0.00512 Force Force Force Force Force Force Force benchmark 0.01466 -0.00682 0.00151 0.01593 0.00057 -0.00033 0.0 test 0.01466 -0.00682 0.00151 0.01593 0.00057 -0.00033 0.0 Force Force Force Force Force Force FreeEnergy benchmark -0.00057 -0.00033 0.0 -0.0 0.00065 -0.0 -777.20314349 test -0.00057 -0.00033 0.0 -0.0 0.00065 0.0 -777.20314349 FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy benchmark -777.20853935 -777.20848759 -777.2085447 -777.20856138 -777.20854653 test -777.20853935 -777.20848759 -777.2085447 -777.20856138 -777.20854653 FreeEnergy Identity_Diff Ion Ion Ion PS_Energy Phonon Phonon benchmark -777.20853588 0.0 1.0 2.0 3.0 -254.8546 -6.93605 -6.93605 test -777.20853588 0.0 1.0 2.0 3.0 -254.8546 -6.93597 -6.93597 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 3.35336 80.3102 116.77 116.77 194.19 194.19 222.833 test 3.35336 80.3102 116.77 116.77 194.19 194.19 222.833 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.019492 -0.013783 -0.013783 80.3102 116.77 116.77 194.19 test -0.019492 -0.013783 -0.013783 80.3102 116.77 116.77 194.19 Phonon Phonon Pseudo Species Species Species Total Total Total benchmark 194.19 222.833 Se Se Se Se 6.0 6.0 6.0 test 194.19 222.833 Se Se Se Se 6.0 6.0 6.0 d d d f f f p p p q q q q q q s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 4.05 4.05 4.05 0.0 0.0 0.0 0.0 0.0 0.0 1.95 test 0.0 0.0 0.0 0.0 0.0 0.0 4.05 4.05 4.05 0.0 0.0 0.0 0.0 0.0 0.0 1.95 s s benchmark 1.95 1.95 test 1.95 1.95 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-Imma-PhonGamma-0.param .param) 2> test.err.141216.inp=Si-Imma-PhonGamma-0.param >&2 && mv $(basename Si-Imma-PhonGamma-0.param .param).castep test.out.141216.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-Imma Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-Imma. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-Imma. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -215.0841943 0.0 0.0 4e-05 0.0 0.0 -4e-05 test 0.0 0.0 -215.0841943 0.0 0.0 4e-05 0.0 0.0 -4e-05 FreeEnergy Identity_Diff Ion Ion PS_Energy Phonon Phonon benchmark -215.10206014 0.0 1.0 2.0 -101.863 -1.05448 -1.00384 test -215.10206014 0.0 1.0 2.0 -101.863 -1.05936 -1.00476 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 1.30943 145.227 393.454 419.361 -1.05448 -1.00384 1.30943 test 1.30684 145.227 393.454 419.361 -1.05936 -1.00476 1.30684 Phonon Phonon Phonon Pseudo Species Species Total Total d d benchmark 145.227 393.454 419.361 Si Si Si 4.0 4.0 0.0 0.0 test 145.227 393.454 419.361 Si Si Si 4.0 4.0 0.0 0.0 f f p p q q q q q q s s benchmark 0.0 0.0 2.61 2.61 0.0 0.0 0.0 0.0 0.0 0.0 1.39 1.39 test 0.0 0.0 2.61 2.61 0.0 0.0 0.0 0.0 0.0 0.0 1.39 1.39 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-fd.param .param) 2> test.err.141216.inp=Si2-fd.param >&2 && mv $(basename Si2-fd.param .param).castep test.out.141216.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-fd Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-fd. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-fd. Passed. Born Born Born Born Born Born Born benchmark -0.81382 0.0 0.0 0.0 -0.81382 0.0 0.0 test -0.81382 0.0 0.0 0.0 -0.81382 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -0.81382 -0.81382 0.0 0.0 0.0 -0.81382 test 0.0 -0.81382 -0.81382 0.0 0.0 0.0 -0.81382 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -0.81382 0.0 0.0 -213.69836855 0.0 test 0.0 0.0 0.0 -0.81382 0.0 0.0 -213.69836855 -0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -100.4809 test 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 2.0 1.0 2.0 -100.4809 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 -0.026685 -0.026685 494.61 494.61 494.61 -0.026685 test -0.026685 -0.026685 -0.026685 494.607 494.607 494.607 -0.026685 Phonon Phonon Phonon Phonon Phonon Pseudo Species benchmark -0.026685 59.5647 494.61 494.61 494.61 Si Si test -0.026685 59.5647 494.607 494.607 494.607 Si Si Species Species Species Total Total d d f f ir ir ir ir benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir ir p p q q q q q q s benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 0.0 0.0 0.0 1.28 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 0.0 0.0 0.0 1.28 s benchmark 1.28 test 1.28 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-interp.param .param) 2> test.err.141216.inp=Si2-interp.param >&2 && mv $(basename Si2-interp.param .param).castep test.out.141216.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-interp Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-interp. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-interp. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -214.69415661 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -214.69415661 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 544.3 544.3 544.3 22.8031 22.8031 43.5412 542.934 test 544.295 544.295 544.295 22.8134 22.8134 43.5357 542.929 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 542.934 543.548 44.9571 44.9571 86.5804 538.876 538.876 test 542.929 543.543 44.9769 44.9769 86.5699 538.869 538.869 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 541.242 65.8103 65.8103 128.627 532.256 532.256 537.244 test 541.238 65.838 65.838 128.613 532.247 532.247 537.242 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 84.7163 84.7163 169.218 523.334 523.334 531.379 101.063 test 84.7497 84.7497 169.201 523.323 523.323 531.379 101.1 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 101.063 207.94 512.545 512.545 523.486 114.33 114.33 test 101.1 207.921 512.532 512.532 523.488 114.368 114.368 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 244.459 500.528 500.528 513.473 124.184 124.184 278.546 test 244.44 500.514 500.514 513.476 124.221 124.221 278.528 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 488.118 488.118 501.34 130.595 130.595 310.101 476.278 test 488.103 488.103 501.344 130.63 130.63 310.086 476.263 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 476.278 487.182 133.954 133.954 339.156 465.974 465.974 test 476.263 487.186 133.987 133.987 339.143 465.959 465.959 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 471.152 135.095 135.095 365.856 453.406 458.034 458.034 test 471.155 135.126 135.126 365.846 453.408 458.02 458.02 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 135.117 135.117 390.421 434.049 453.05 453.05 134.993 test 135.146 135.146 390.415 434.049 453.036 453.036 135.022 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 134.993 413.088 413.088 451.354 451.354 136.25 143.605 test 135.022 413.085 413.085 451.339 451.339 136.287 143.623 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 408.83 410.789 451.886 454.271 139.313 166.103 398.634 test 408.822 410.787 451.869 454.262 139.345 166.117 398.623 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 404.203 453.584 460.53 143.284 195.038 385.478 394.779 test 404.195 453.57 460.528 143.308 195.048 385.464 394.765 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 456.435 467.372 146.89 223.073 370.781 385.547 460.455 test 456.424 467.378 146.906 223.076 370.765 385.528 460.447 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 473.712 148.925 242.427 355.216 382.058 465.636 479.267 test 473.725 148.934 242.416 355.198 382.041 465.63 479.286 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 148.462 246.241 339.081 390.245 471.928 484.104 144.932 test 148.466 246.213 339.059 390.237 471.924 484.126 144.933 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 235.183 322.33 409.216 479.223 488.504 138.142 215.444 test 235.143 322.306 409.217 479.219 488.527 138.142 215.402 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 304.549 432.903 487.339 492.901 128.23 191.809 284.984 test 304.524 432.907 487.334 492.921 128.231 191.773 284.96 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 456.778 496.023 497.785 115.605 166.8 262.686 478.602 test 456.783 496.016 497.799 115.608 166.775 262.664 478.607 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 503.555 504.958 100.857 141.654 236.755 497.386 510.351 test 503.561 504.949 100.863 141.644 236.737 497.39 510.351 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 513.781 84.6666 116.923 206.574 512.784 517.954 522.105 test 513.771 84.6743 116.926 206.561 512.786 517.949 522.095 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 67.6961 92.767 171.955 524.811 525.8 529.548 50.4952 test 67.7051 92.781 171.947 524.811 525.793 529.539 50.504 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 69.1376 133.168 533.111 533.682 535.754 33.4237 45.8969 test 69.1567 133.163 533.104 533.68 535.746 33.4308 45.9143 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 90.8855 539.063 539.702 540.421 16.6155 22.8941 46.0961 test 90.8828 539.056 539.698 540.415 16.6194 22.9044 46.095 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 542.95 543.17 543.318 -0.026685 -0.026685 -0.026685 544.3 test 542.944 543.165 543.313 -0.026685 -0.026685 -0.026685 544.295 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 544.3 544.3 17.8182 17.8182 44.5742 543.179 543.31 test 544.295 544.295 17.8256 17.8256 44.574 543.174 543.305 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 543.31 35.0771 35.0771 88.5845 539.789 540.426 540.426 test 543.305 35.0904 35.0904 88.5832 539.785 540.419 540.419 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 51.241 51.241 131.501 534.062 535.893 535.893 65.8269 test 51.2572 51.2572 131.497 534.061 535.885 535.885 65.8426 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 65.8269 172.86 525.917 530.1 530.1 78.4424 78.4424 test 65.8426 172.852 525.919 530.091 530.091 78.4537 78.4537 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 212.293 515.293 523.547 523.547 88.8272 88.8272 249.547 test 212.282 515.298 523.537 523.537 88.8311 88.8311 249.533 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 502.182 516.797 516.797 96.8898 96.8898 284.488 486.639 test 502.191 516.787 516.787 96.8841 96.8841 284.473 486.651 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 510.414 510.414 102.718 102.718 317.09 468.78 504.91 test 510.406 510.406 102.702 102.702 317.076 468.793 504.903 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 504.91 106.547 106.547 347.389 448.763 500.693 500.693 test 504.903 106.522 106.522 347.379 448.774 500.689 500.689 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 108.676 108.676 375.355 426.845 498.054 498.054 109.354 test 108.645 108.645 375.353 426.852 498.05 498.05 109.32 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 109.354 396.794 407.401 497.156 497.156 111.7 117.52 test 109.32 396.805 407.395 497.153 497.153 111.669 117.486 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 394.76 406.592 496.056 496.643 118.236 138.288 388.843 test 394.771 406.586 496.053 496.641 118.211 138.25 388.853 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 404.286 492.932 495.093 127.782 164.759 379.699 400.799 test 404.277 492.929 495.096 127.766 164.72 379.706 400.787 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 488.262 492.491 139.124 191.23 368.725 396.549 482.701 test 488.259 492.499 139.117 191.191 368.73 396.535 482.698 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 488.857 151.447 213.09 358.453 391.909 476.968 484.31 test 488.869 151.448 213.058 358.453 391.894 476.964 484.324 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 164.426 226.022 352.526 387.036 471.798 479.142 178.068 test 164.433 225.999 352.519 387.022 471.794 479.155 178.078 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 227.497 353.563 381.755 467.93 473.902 192.352 219.542 test 227.486 353.552 381.742 467.925 473.911 192.362 219.538 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 360.032 375.594 466.041 469.408 206.704 206.704 368.171 test 360.02 375.583 466.036 469.412 206.707 206.707 368.16 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 368.171 466.571 466.571 201.725 201.725 371.453 371.453 test 368.16 466.57 466.57 201.73 201.73 371.441 371.441 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 465.906 465.906 188.509 188.509 379.923 379.923 463.943 test 465.905 465.905 188.519 188.519 379.911 379.911 463.94 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 463.943 170.909 170.909 390.792 390.792 460.811 460.811 test 463.94 170.925 170.925 390.781 390.781 460.806 460.806 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 153.263 153.263 401.504 401.504 456.875 456.875 139.986 test 153.285 153.285 401.496 401.496 456.867 456.867 140.013 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 139.986 409.795 409.795 453.082 453.082 134.993 134.993 test 140.013 409.79 409.79 453.07 453.07 135.022 135.022 Phonon Phonon Phonon Phonon Pseudo Species Species Total benchmark 413.088 413.088 451.354 451.354 Si Si Si 4.0 test 413.085 413.085 451.339 451.339 Si Si Si 4.0 Total d d f f p p q q q q q q benchmark 4.0 0.0 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 0.042 0.042 0.0 test 4.0 0.0 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 0.042 0.042 0.0 q q q q q q q q q q q benchmark 0.083 0.083 0.0 0.125 0.125 0.0 0.167 0.167 0.0 0.208 0.208 test 0.083 0.083 0.0 0.125 0.125 0.0 0.167 0.167 0.0 0.208 0.208 q q q q q q q q q q q benchmark 0.0 0.25 0.25 0.0 0.292 0.292 0.0 0.333 0.333 0.0 0.375 test 0.0 0.25 0.25 0.0 0.292 0.292 0.0 0.333 0.333 0.0 0.375 q q q q q q q q q q q benchmark 0.375 0.0 0.417 0.417 0.0 0.458 0.458 0.0 0.5 0.5 0.0 test 0.375 0.0 0.417 0.417 0.0 0.458 0.458 0.0 0.5 0.5 0.0 q q q q q q q q q q q benchmark 0.529 0.529 0.059 0.559 0.559 0.118 0.588 0.588 0.176 0.618 0.618 test 0.529 0.529 0.059 0.559 0.559 0.118 0.588 0.588 0.176 0.618 0.618 q q q q q q q q q q q benchmark 0.235 0.647 0.647 0.294 0.676 0.676 0.353 0.706 0.706 0.412 0.735 test 0.235 0.647 0.647 0.294 0.676 0.676 0.353 0.706 0.706 0.412 0.735 q q q q q q q q q q q benchmark 0.735 0.471 0.765 0.765 0.529 0.794 0.794 0.588 0.824 0.824 0.647 test 0.735 0.471 0.765 0.765 0.529 0.794 0.794 0.588 0.824 0.824 0.647 q q q q q q q q q q q benchmark 0.853 0.853 0.706 0.882 0.882 0.765 0.912 0.912 0.824 0.941 0.941 test 0.853 0.853 0.706 0.882 0.882 0.765 0.912 0.912 0.824 0.941 0.941 q q q q q q q q q q q benchmark 0.882 0.971 0.971 0.941 1.0 1.0 1.0 0.955 0.955 0.955 0.909 test 0.882 0.971 0.971 0.941 1.0 1.0 1.0 0.955 0.955 0.955 0.909 q q q q q q q q q q q benchmark 0.909 0.909 0.864 0.864 0.864 0.818 0.818 0.818 0.773 0.773 0.773 test 0.909 0.909 0.864 0.864 0.864 0.818 0.818 0.818 0.773 0.773 0.773 q q q q q q q q q q q benchmark 0.727 0.727 0.727 0.682 0.682 0.682 0.636 0.636 0.636 0.591 0.591 test 0.727 0.727 0.727 0.682 0.682 0.682 0.636 0.636 0.636 0.591 0.591 q q q q q q q q q q q benchmark 0.591 0.545 0.545 0.545 0.5 0.5 0.5 0.5 0.528 0.472 0.5 test 0.591 0.545 0.545 0.545 0.5 0.5 0.5 0.5 0.528 0.472 0.5 q q q q q q q q q q q benchmark 0.556 0.444 0.5 0.583 0.417 0.5 0.611 0.389 0.5 0.639 0.361 test 0.556 0.444 0.5 0.583 0.417 0.5 0.611 0.389 0.5 0.639 0.361 q q q q q q q q q q q benchmark 0.5 0.667 0.333 0.5 0.694 0.306 0.5 0.722 0.278 0.5 0.75 test 0.5 0.667 0.333 0.5 0.694 0.306 0.5 0.722 0.278 0.5 0.75 q q q q q q q q q q q benchmark 0.25 0.5 0.708 0.208 0.5 0.667 0.167 0.5 0.625 0.125 0.5 test 0.25 0.5 0.708 0.208 0.5 0.667 0.167 0.5 0.625 0.125 0.5 q q q q q q q q s s benchmark 0.583 0.083 0.5 0.542 0.042 0.5 0.5 0.0 1.29 1.29 test 0.583 0.083 0.5 0.542 0.042 0.5 0.5 0.0 1.29 1.29 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon.param .param) 2> test.err.141216.inp=Si2-phonon.param >&2 && mv $(basename Si2-phonon.param .param).castep test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phon-7bands Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phon-7bands. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phon-7bands. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 test 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 -0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 test 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 2.0 1.0 2.0 -101.58 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 -0.026685 66.9635 523.064 523.064 523.064 151.993 test -0.026685 -0.026685 66.9635 523.064 523.064 523.064 151.971 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 151.993 416.934 416.934 466.395 466.395 106.583 106.583 test 151.971 416.935 416.935 466.402 466.402 106.581 106.581 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 380.492 416.062 499.759 499.759 210.208 210.208 360.171 test 380.494 416.068 499.756 499.756 210.19 210.19 360.177 Phonon Phonon Phonon Pseudo Species Species Species Species benchmark 360.171 468.759 468.759 Si Si Si Si Si test 360.177 468.763 468.763 Si Si Si Si Si Total Total d d f f ir ir ir ir ir ir p p q benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 q q q q q q q q q q q s s benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phon-born.param .param) 2> test.err.141216.inp=Si2-phon-born.param >&2 && mv $(basename Si2-phon-born.param .param).castep test.out.141216.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. Passed. Born Born Born Born Born Born Born benchmark -1.01651 0.0 0.0 0.0 -1.01651 0.0 0.0 test -1.01652 0.0 0.0 0.0 -1.01652 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01651 -1.01651 0.0 0.0 0.0 -1.01651 test 0.0 -1.01652 -1.01652 0.0 0.0 0.0 -1.01652 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.01651 0.0 0.0 -215.12804997 0.0 test 0.0 0.0 0.0 -1.01652 0.0 0.0 -215.12804997 0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 test 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo benchmark -0.026685 -0.026685 -0.026685 523.065 523.065 523.065 Si test -0.026685 -0.026685 -0.026685 523.065 523.065 523.065 Si Species Species Species Species Total Total d d f f ir ir benchmark Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 test Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir p p q q q s s benchmark 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 1.32 1.32 test 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon.param .param) 2> test.err.141216.inp=Si2-phonon.param >&2 && mv $(basename Si2-phonon.param .param).castep test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 test 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 test 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 -0.026685 66.9637 523.065 523.065 523.065 151.995 test -0.026685 -0.026685 66.9637 523.065 523.065 523.065 151.997 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 151.995 416.934 416.934 466.394 466.394 106.529 106.529 test 151.997 416.935 416.935 466.394 466.394 106.529 106.529 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 380.509 416.088 499.753 499.753 210.209 210.209 360.184 test 380.509 416.088 499.753 499.753 210.21 210.21 360.183 Phonon Phonon Phonon Pseudo Species Species Species Species benchmark 360.184 468.749 468.749 Si Si Si Si Si test 360.183 468.749 468.749 Si Si Si Si Si Total Total d d f f ir ir ir ir ir ir p p q benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 q q q q q q q q q q q s s benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-dm.param .param) 2> test.err.141216.inp=Si2-phonon-dm.param >&2 && mv $(basename Si2-phonon-dm.param .param).castep test.out.141216.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. Passed. Born Born Born Born Born Born Born benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 test 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 test 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 -0.026685 66.9637 523.06 523.06 523.06 151.96 test -0.026685 -0.026685 66.9637 523.06 523.06 523.06 151.961 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 151.96 416.931 416.931 466.399 466.399 106.498 106.498 test 151.961 416.931 416.931 466.4 466.4 106.498 106.498 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 380.478 416.064 499.774 499.774 210.229 210.229 360.177 test 380.478 416.065 499.773 499.773 210.229 210.229 360.177 Phonon Phonon Phonon Pseudo Species Species Species Species benchmark 360.177 468.737 468.737 Si Si Si Si Si test 360.177 468.737 468.737 Si Si Si Si Si Total Total d d f f ir ir ir ir ir ir p p q benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 q q q q q q q q q q q s s benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-raman.param .param) 2> test.err.141216.inp=Si2-raman.param >&2 && mv $(basename Si2-raman.param .param).castep test.out.141216.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-raman Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-raman. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-raman. Passed. Born Born Born Born Born Born Born benchmark -1.08357 0.0 0.0 0.0 -1.08357 0.0 0.0 test -1.08357 0.0 0.0 0.0 -1.08357 0.0 0.0 Born Born Born Born Born Born Born benchmark 0.0 -1.08357 -1.08357 0.0 0.0 0.0 -1.08357 test 0.0 -1.08357 -1.08357 0.0 0.0 0.0 -1.08357 Born Born Born Born Charge Charge Energy Force benchmark 0.0 0.0 0.0 -1.08357 0.0 0.0 -215.54241143 0.0 test 0.0 0.0 0.0 -1.08357 0.0 0.0 -215.54241143 0.0 Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.863 test 0.0 -0.0 -0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.863 Phonon Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 2.72148 2.72148 2.72148 524.271 524.271 524.271 2.72148 2.72148 test 2.4714 2.4714 2.4714 524.269 524.269 524.269 2.4714 2.4714 Phonon Phonon Phonon Phonon Pseudo Raman Raman Raman Raman benchmark 68.9891 524.271 524.271 524.271 Si 0.0 0.0 0.0 6946.87 test 68.9797 524.269 524.269 524.269 Si 0.0 0.0 0.0 6949.45 Raman Raman Species Species Species Species Total Total d d benchmark 6947.38 6947.12 Si Si Si Si 4.0 4.0 0.0 0.0 test 6949.45 6949.45 Si Si Si Si 4.0 4.0 0.0 0.0 f f ir ir ir ir ir ir ir ir ir ir ir ir p p q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.67 2.67 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.67 2.67 0.0 q q q q q s s benchmark 0.0 0.0 0.0 0.0 0.0 1.33 1.33 test 0.0 0.0 0.0 0.0 0.0 1.33 1.33 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-sc.param .param) 2> test.err.141216.inp=Si2-sc.param >&2 && mv $(basename Si2-sc.param .param).castep test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-rs-asr Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-rs-asr. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-rs-asr. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -102.1063 -7.1e-05 -7.1e-05 -7.1e-05 500.451 test 0.0 1.0 2.0 -102.1063 -7.1e-05 -7.1e-05 -7.1e-05 500.451 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 500.451 500.451 83.4305 83.4305 228.932 434.274 483.78 test 500.451 500.451 83.4305 83.4305 228.932 434.274 483.78 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 483.78 55.9294 55.9294 288.409 455.919 455.919 456.514 test 483.78 55.9294 55.9294 288.409 455.919 455.919 456.514 Phonon Phonon Phonon Phonon Phonon Phonon Pseudo Species benchmark 95.8908 163.495 313.316 380.206 460.52 461.943 Si Si test 95.8908 163.495 313.316 380.206 460.52 461.943 Si Si Species Total Total d d f f p p q q q benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 test Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 q q q q q q q q q s benchmark 0.0 0.333 0.0 0.0 0.333 0.333 0.333 -0.333 -0.333 1.34 test 0.0 0.333 0.0 0.0 0.333 0.333 0.333 -0.333 -0.333 1.34 s benchmark 1.34 test 1.34 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-sc-spherical.param .param) 2> test.err.141216.inp=Si2-sc-spherical.param >&2 && mv $(basename Si2-sc-spherical.param .param).castep test.out.141216.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-super-sph Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-super-sph. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-super-sph. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 494.119 494.119 494.119 138.059 172.342 315.97 379.889 test 494.119 494.119 494.119 138.059 172.342 315.97 379.889 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 463.089 474.44 143.753 143.753 247.059 427.919 472.745 test 463.089 474.44 143.753 143.753 247.059 427.919 472.745 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 472.745 84.2245 84.2245 237.649 433.216 486.888 486.888 test 472.745 84.2245 84.2245 237.649 433.216 486.888 486.888 Pseudo Species Species Total Total d d f f p p q benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 q q q q q q q q q q benchmark 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 test 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 q s s benchmark 0.333 1.34 1.34 test 0.333 1.34 1.34 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-sc.param .param) 2> test.err.141216.inp=Si2-sc.param >&2 && mv $(basename Si2-sc.param .param).castep test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-supercell Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-supercell. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-supercell. Passed. Charge Charge Energy Force Force Force Force Force Force benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 test 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 500.451 500.451 500.451 95.891 163.495 313.316 380.206 test 500.451 500.451 500.451 95.891 163.495 313.316 380.206 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 460.52 461.943 55.9311 55.9311 288.41 455.919 455.919 test 460.52 461.943 55.9311 55.9311 288.41 455.919 455.919 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 456.515 83.4297 83.4297 228.933 434.274 483.781 483.781 test 456.515 83.4297 83.4297 228.933 434.274 483.781 483.781 Pseudo Species Species Total Total d d f f p p q benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 q q q q q q q q q q benchmark 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 test 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 q s s benchmark 0.333 1.34 1.34 test 0.333 1.34 1.34 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-thermo.param .param) 2> test.err.141216.inp=Si2-thermo.param >&2 && mv $(basename Si2-thermo.param .param).castep test.out.141216.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-thermo Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-thermo. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-thermo. Passed. Charge Charge Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) benchmark 0.0 0.0 0.0 14.857 30.902 39.294 test 0.0 0.0 0.0 14.858 30.902 39.294 Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) benchmark 43.362 45.52 46.777 47.565 48.09 test 43.362 45.52 46.777 47.565 48.09 Cv(J/mol/K) Cv(J/mol/K) E(eV) E(eV) E(eV) E(eV) E(eV) benchmark 48.456 48.721 0.125988 0.131825 0.15619 0.193104 0.236175 test 48.456 48.721 0.125987 0.131824 0.156189 0.193104 0.236175 E(eV) E(eV) E(eV) E(eV) E(eV) E(eV) Energy benchmark 0.282343 0.330227 0.379146 0.428733 0.478775 0.529141 -215.12804997 test 0.282343 0.330227 0.379146 0.428733 0.478775 0.529141 -215.12804997 F(eV) F(eV) F(eV) F(eV) F(eV) F(eV) F(eV) benchmark 0.125988 0.123325 0.106759 0.074412 0.028472 -0.02875 -0.095445 test 0.125987 0.123323 0.106755 0.074406 0.028464 -0.02876 -0.095457 F(eV) F(eV) F(eV) F(eV) Force Force Force Force Force benchmark -0.170247 -0.252109 -0.340215 -0.433912 0.0 0.0 0.0 0.0 0.0 test -0.170261 -0.252125 -0.340233 -0.433932 0.0 0.0 0.0 0.0 0.0 Force Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon benchmark 0.0 0.0 1.0 2.0 -101.58 129.737 129.737 394.687 test 0.0 0.0 1.0 2.0 -101.58 129.727 129.727 394.688 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 430.352 461.802 461.802 115.146 125.367 358.819 428.197 test 430.351 461.805 461.805 115.116 125.335 358.824 428.199 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 498.981 501.878 165.522 188.063 369.99 376.633 473.8 test 498.985 501.883 165.512 188.049 369.988 376.632 473.807 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 482.485 135.489 180.958 320.511 434.662 485.144 499.351 test 482.49 135.475 180.933 320.512 434.661 485.151 499.357 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 173.6 208.69 343.857 378.054 478.385 489.014 141.249 test 173.589 208.672 343.856 378.052 478.394 489.02 141.231 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 184.484 281.662 448.891 495.915 503.267 136.822 181.101 test 184.459 281.656 448.894 495.924 503.275 136.802 181.074 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 284.47 448.797 496.742 505.153 136.092 170.2 297.36 test 284.463 448.8 496.75 505.161 136.072 170.173 297.355 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 447.669 496.325 502.988 146.355 164.959 324.071 446.828 test 447.672 496.332 502.994 146.346 164.945 324.07 446.827 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 477.598 486.459 130.519 137.365 406.72 409.727 461.699 test 477.603 486.464 130.509 137.354 406.72 409.727 461.703 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 466.059 116.476 124.758 377.898 411.453 498.876 501.048 test 466.062 116.446 124.725 377.911 411.447 498.881 501.052 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 139.391 140.424 386.742 419.604 466.428 467.428 147.753 test 139.381 140.413 386.742 419.602 466.432 467.432 147.748 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 214.535 352.161 383.219 471.01 494.188 124.051 144.605 test 214.515 352.158 383.213 471.021 494.194 124.026 144.575 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 328.273 441.789 497.389 502.617 113.269 123.539 319.408 test 328.273 441.793 497.395 502.622 113.24 123.508 319.408 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 457.164 500.919 504.283 114.524 120.536 305.031 465.162 test 457.171 500.922 504.287 114.494 120.506 305.03 465.17 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 504.023 504.063 120.584 138.874 288.069 468.691 500.954 test 504.026 504.067 120.56 138.847 288.067 468.697 500.958 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 505.247 131.133 156.705 277.523 469.786 495.602 503.111 test 505.252 131.117 156.682 277.521 469.789 495.606 503.116 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 150.127 208.069 333.926 395.896 484.091 500.931 139.46 test 150.116 208.041 333.923 395.894 484.102 500.939 139.452 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 162.043 305.476 463.169 479.318 492.706 125.058 162.687 test 162.029 305.475 463.169 479.322 492.71 125.034 162.664 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 255.142 473.621 503.386 506.516 127.936 158.222 262.368 test 255.137 473.625 503.392 506.522 127.914 158.2 262.364 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 472.682 502.374 504.679 143.514 146.375 348.872 446.624 test 472.686 502.379 504.684 143.505 146.365 348.872 446.623 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 471.176 475.277 110.35 110.35 335.998 450.39 502.817 test 471.179 475.281 110.317 110.317 336.0 450.398 502.82 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 502.817 143.327 160.969 390.219 395.71 466.744 475.451 test 502.82 143.318 160.957 390.217 395.709 466.749 475.455 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 166.047 218.87 339.587 378.082 477.458 493.681 156.529 test 166.037 218.85 339.584 378.081 477.468 493.687 156.515 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 198.045 307.866 422.292 487.552 496.914 106.416 114.386 test 198.022 307.861 422.292 487.561 496.92 106.386 114.36 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 259.608 487.868 507.446 508.689 109.112 116.922 275.44 test 259.607 487.876 507.449 508.692 109.086 116.892 275.439 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 481.697 504.432 508.018 148.599 201.414 306.469 421.441 test 481.706 504.434 508.021 148.585 201.387 306.462 421.443 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 489.19 502.416 106.731 106.731 291.956 476.326 506.155 test 489.201 502.424 106.699 106.699 291.955 476.336 506.158 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 506.155 125.297 155.249 337.881 431.971 493.239 501.972 test 506.158 125.275 155.22 337.883 431.972 493.244 501.978 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 138.435 189.594 345.355 405.256 484.809 500.256 150.224 test 138.422 189.566 345.361 405.25 484.817 500.263 150.214 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 220.427 324.14 395.221 482.688 502.812 151.645 229.561 test 220.399 324.132 395.22 482.7 502.82 151.639 229.537 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 338.437 378.285 475.709 499.629 161.434 214.568 341.369 test 338.429 378.282 475.722 499.636 161.424 214.545 341.369 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 381.912 479.28 495.038 148.772 189.012 364.056 393.959 test 381.908 479.29 495.044 148.765 188.997 364.054 393.955 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 469.156 485.406 148.127 217.727 342.657 385.119 478.209 test 469.164 485.411 148.119 217.702 342.657 385.112 478.221 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 499.669 152.266 170.4 303.785 448.148 488.853 490.252 test 499.676 152.254 170.384 303.782 448.148 488.858 490.258 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 123.86 139.316 243.711 489.108 500.4 507.732 141.931 test 123.845 139.3 243.709 489.112 500.404 507.735 141.914 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 189.99 318.041 420.789 490.867 503.726 142.308 189.164 test 189.961 318.036 420.79 490.877 503.734 142.302 189.148 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 375.037 387.763 466.197 485.929 159.96 205.664 335.068 test 375.034 387.759 466.206 485.934 159.95 205.643 335.068 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 396.378 479.713 493.028 157.58 188.606 320.376 422.685 test 396.375 479.722 493.035 157.568 188.587 320.374 422.684 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 483.489 490.833 117.007 123.292 346.568 437.333 500.632 test 483.496 490.839 116.977 123.26 346.571 437.338 500.636 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 501.804 144.487 148.819 306.252 467.727 480.695 489.292 test 501.808 144.479 148.809 306.251 467.728 480.698 489.295 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 143.064 178.07 307.333 445.708 484.394 495.622 123.819 test 143.052 178.05 307.331 445.708 484.399 495.629 123.812 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 128.288 232.802 496.552 497.875 510.341 111.394 119.927 test 128.279 232.799 496.554 497.877 510.343 111.381 119.917 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 210.285 501.704 505.077 513.862 62.592 64.6265 130.332 test 210.283 501.706 505.08 513.864 62.5797 64.6189 130.332 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 517.909 518.126 521.319 46.266 59.1777 118.08 519.435 test 517.91 518.126 521.319 46.2472 59.1726 118.081 519.436 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 520.337 521.055 78.4411 90.5965 161.531 513.584 514.206 test 520.338 521.054 78.4233 90.5885 161.531 513.585 514.207 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 519.061 31.0857 31.0857 91.3365 521.959 522.089 522.089 test 519.062 31.077 31.077 91.3384 521.96 522.089 522.089 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 84.8384 85.2989 178.751 511.659 513.851 517.385 140.606 test 84.8169 85.2842 178.752 511.663 513.852 517.386 140.595 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 158.123 284.827 469.21 488.799 497.587 139.839 146.629 test 158.108 284.825 469.211 488.803 497.591 139.831 146.62 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 329.907 463.617 472.092 480.635 111.176 111.176 373.769 test 329.907 463.616 472.095 480.638 111.142 111.142 373.779 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 421.347 501.033 501.033 127.67 156.806 366.112 405.475 test 421.347 501.036 501.036 127.648 156.775 366.123 405.468 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 493.009 501.447 142.43 188.809 351.491 410.511 468.913 test 493.015 501.454 142.423 188.793 351.489 410.506 468.921 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 487.725 136.311 160.758 379.503 412.227 464.017 476.719 test 487.731 136.303 160.745 379.501 412.224 464.023 476.723 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 42.0505 42.0505 93.3559 521.045 521.045 522.891 -0.026685 test 42.0476 42.0476 93.3539 521.045 521.045 522.891 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark -0.026685 66.9635 523.064 523.064 523.064 -0.026685 -0.026685 test -0.026685 66.9635 523.064 523.064 523.064 -0.026685 -0.026685 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 66.9635 523.064 523.064 523.064 145.0 163.129 360.241 test 66.9635 523.064 523.064 523.064 144.991 163.116 360.24 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 421.822 469.596 478.309 139.545 163.897 344.33 439.561 test 421.82 469.601 478.314 139.537 163.884 344.329 439.559 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 469.306 482.451 158.451 170.953 338.223 423.809 480.355 test 469.31 482.455 158.44 170.939 338.222 423.807 480.359 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 480.43 121.708 146.36 272.579 471.972 503.745 505.657 test 480.436 121.682 146.335 272.575 471.978 503.75 505.662 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 89.5539 113.408 193.75 506.864 511.833 514.581 111.176 test 89.5264 113.395 193.75 506.868 511.836 514.582 111.163 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 119.73 221.245 499.997 504.438 512.595 137.321 159.452 test 119.711 221.244 500.001 504.44 512.597 137.305 159.434 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 267.337 471.542 498.421 500.845 138.78 176.492 332.272 test 267.334 471.545 498.426 500.85 138.762 176.463 332.271 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 419.483 491.668 501.784 113.847 138.867 230.139 492.041 test 419.483 491.677 501.791 113.823 138.849 230.136 492.044 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 506.593 509.179 98.0225 99.6164 180.414 509.337 509.908 test 506.597 509.182 98.0147 99.6055 180.411 509.339 509.909 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 518.146 70.1713 84.3664 162.375 514.712 515.956 518.082 test 518.148 70.1466 84.3549 162.378 514.715 515.957 518.082 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 59.2234 59.2234 139.806 518.065 519.319 519.319 122.972 test 59.2066 59.2066 139.809 518.068 519.32 519.32 122.951 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 149.191 301.32 460.506 495.439 503.936 80.8175 80.8175 test 149.163 301.319 460.511 495.443 503.941 80.8125 80.8125 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 145.389 514.774 514.774 521.344 149.661 192.353 317.862 test 145.385 514.775 514.775 521.345 149.647 192.328 317.859 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 420.988 487.506 498.222 150.782 199.816 341.662 395.64 test 420.988 487.515 498.229 150.769 199.79 341.665 395.635 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 484.445 498.366 108.301 134.254 231.712 492.556 508.443 test 484.455 498.373 108.274 134.234 231.71 492.561 508.448 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 509.458 130.337 147.601 264.01 483.445 492.058 503.967 test 509.461 130.327 147.585 264.008 483.448 492.06 503.97 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 81.9558 81.9558 192.524 509.991 515.223 515.223 141.52 test 81.9321 81.9321 192.526 509.996 515.223 515.223 141.506 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 192.438 347.998 396.756 486.735 501.987 112.541 112.541 test 192.409 348.0 396.751 486.745 501.994 112.535 112.535 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 202.099 504.21 504.21 516.027 91.4244 102.74 211.39 test 202.095 504.211 504.211 516.029 91.3961 102.721 211.391 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 504.364 511.6 513.678 151.474 209.933 343.74 392.045 test 504.37 511.601 513.68 151.466 209.913 343.739 392.039 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 474.288 493.655 143.866 203.816 336.055 407.453 476.187 test 474.298 493.662 143.857 203.794 336.056 407.447 476.197 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 495.858 154.844 222.046 320.699 395.501 482.116 501.106 test 495.865 154.834 222.02 320.691 395.501 482.128 501.114 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 146.888 208.229 300.499 421.333 489.213 504.561 165.988 test 146.874 208.201 300.49 421.334 489.224 504.569 165.978 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 209.389 350.731 376.706 475.295 489.641 181.991 201.893 test 209.37 350.729 376.704 475.304 489.646 181.978 201.877 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 355.289 367.132 478.296 484.804 140.726 183.468 322.486 test 355.289 367.132 478.303 484.809 140.717 183.45 322.486 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 437.282 476.592 492.924 97.795 97.795 243.862 496.318 test 437.279 476.599 492.93 97.7663 97.7663 243.862 496.326 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 510.545 510.545 100.295 103.94 228.161 499.972 508.994 test 510.546 510.546 100.274 103.913 228.162 499.979 508.995 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 512.59 97.1311 112.46 202.19 504.9 509.832 514.451 test 512.591 97.1088 112.445 202.19 504.904 509.835 514.452 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 133.274 133.274 257.284 490.671 490.671 504.662 137.996 test 133.268 133.268 257.282 490.672 490.672 504.663 137.989 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 144.17 283.369 481.13 484.166 496.929 134.488 140.447 test 144.161 283.368 481.131 484.169 496.931 134.478 140.437 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 259.499 485.848 493.028 503.718 112.121 128.297 245.5 test 259.497 485.85 493.031 503.72 112.097 128.275 245.499 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 490.085 505.325 509.346 180.105 191.61 355.568 376.703 test 490.091 505.328 509.349 180.093 191.595 355.568 376.702 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 478.796 482.104 145.966 178.101 292.034 448.203 493.173 test 478.802 482.109 145.95 178.079 292.03 448.205 493.18 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 498.232 148.061 205.653 344.255 391.916 481.472 498.78 test 498.239 148.05 205.627 344.258 391.908 481.482 498.788 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 154.945 224.19 339.633 379.686 476.85 498.091 136.465 test 154.937 224.167 339.628 379.682 476.862 498.098 136.448 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 176.418 341.803 415.122 489.139 500.461 153.472 214.239 test 176.39 341.806 415.12 489.147 500.468 153.466 214.22 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 356.154 375.965 471.602 492.661 140.571 140.571 308.323 test 356.149 375.961 471.612 492.666 140.564 140.564 308.323 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 477.176 477.176 486.231 119.085 137.229 262.147 483.808 test 477.178 477.178 486.231 119.068 137.205 262.146 483.814 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 499.341 507.489 161.056 211.747 326.411 396.581 482.131 test 499.343 507.492 161.045 211.724 326.407 396.58 482.141 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 496.343 168.865 199.711 332.71 398.051 480.872 489.039 test 496.35 168.854 199.692 332.708 398.05 480.88 489.044 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 133.338 166.377 293.159 462.27 487.651 500.298 136.564 test 133.325 166.356 293.158 462.272 487.655 500.304 136.555 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 136.564 354.134 461.114 466.995 466.995 138.229 178.5 test 136.555 354.135 461.114 466.998 466.998 138.212 178.47 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 357.434 398.209 489.177 500.877 134.183 141.079 371.537 test 357.441 398.201 489.185 500.885 134.174 141.068 371.537 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 439.552 464.309 469.469 134.485 169.422 310.643 444.118 test 439.551 464.313 469.472 134.467 169.396 310.642 444.12 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 491.45 500.966 147.991 187.56 336.157 420.051 474.657 test 491.455 500.973 147.982 187.543 336.156 420.048 474.664 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 489.075 161.199 165.743 369.756 398.11 474.929 475.167 test 489.081 161.188 165.731 369.755 398.108 474.935 475.171 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 163.505 189.602 347.388 398.106 476.33 484.831 129.533 test 163.495 189.586 347.387 398.103 476.337 484.836 129.511 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 155.686 350.517 417.52 494.829 502.058 128.42 152.603 test 155.655 350.52 417.52 494.836 502.064 128.396 152.574 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 313.168 446.038 498.569 503.513 145.219 195.076 327.892 test 313.165 446.042 498.576 503.519 145.208 195.053 327.893 Phonon Phonon Phonon Phonon Phonon Phonon Phonon benchmark 417.392 481.611 496.615 125.073 146.716 363.068 413.237 test 417.389 481.619 496.622 125.049 146.685 363.076 413.234 Phonon Phonon Pseudo S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) benchmark 495.416 501.351 Si 0.0 8.201 23.847 38.174 test 495.422 501.356 Si 0.0 8.203 23.849 38.175 S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) benchmark 50.101 60.032 68.452 75.726 82.114 87.801 test 50.103 60.034 68.454 75.728 82.116 87.803 S(J/mol/K) Species Species T(K) T(K) T(K) T(K) T(K) T(K) benchmark 92.92 Si Si 0.0 100.0 200.0 300.0 400.0 500.0 test 92.922 Si Si 0.0 100.0 200.0 300.0 400.0 500.0 T(K) T(K) T(K) T(K) T(K) Total Total d d f f ir ir benchmark 600.0 700.0 800.0 900.0 1000.0 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 test 600.0 700.0 800.0 900.0 1000.0 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 ir ir ir ir ir ir ir ir ir ir p p q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 -0.467 -0.467 0.0 test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 -0.467 -0.467 0.0 q q q q q q q q q q benchmark -0.467 -0.4 -0.467 -0.467 -0.333 0.2 -0.467 -0.267 -0.467 -0.467 test -0.467 -0.4 -0.467 -0.467 -0.333 0.2 -0.467 -0.267 -0.467 -0.467 q q q q q q q q q q benchmark -0.267 0.333 -0.467 -0.2 -0.267 -0.467 -0.2 -0.2 -0.467 -0.2 test -0.267 0.333 -0.467 -0.2 -0.267 -0.467 -0.2 -0.2 -0.467 -0.2 q q q q q q q q q q benchmark -0.133 -0.467 -0.133 -0.4 -0.467 0.0 0.467 -0.467 0.067 0.0 test -0.133 -0.467 -0.133 -0.4 -0.467 0.0 0.467 -0.467 0.067 0.0 q q q q q q q q q q benchmark -0.4 -0.467 0.067 -0.4 -0.4 0.267 -0.4 -0.333 -0.467 -0.4 test -0.4 -0.467 0.067 -0.4 -0.4 0.267 -0.4 -0.333 -0.467 -0.4 q q q q q q q q q q benchmark -0.333 -0.4 -0.4 -0.333 -0.333 -0.4 -0.333 -0.267 -0.4 -0.333 test -0.333 -0.4 -0.4 -0.333 -0.333 -0.4 -0.333 -0.267 -0.4 -0.333 q q q q q q q q q q benchmark -0.2 -0.4 -0.333 0.4 -0.4 -0.267 0.0 -0.4 -0.2 -0.2 test -0.2 -0.4 -0.333 0.4 -0.4 -0.267 0.0 -0.4 -0.2 -0.2 q q q q q q q q q q benchmark -0.4 -0.2 -0.133 -0.4 -0.067 -0.467 -0.4 0.0 0.0 -0.4 test -0.4 -0.2 -0.133 -0.4 -0.067 -0.467 -0.4 0.0 0.0 -0.4 q q q q q q q q q q benchmark 0.067 0.467 -0.4 0.333 -0.267 -0.333 -0.133 0.2 -0.333 -0.067 test 0.067 0.467 -0.4 0.333 -0.267 -0.333 -0.133 0.2 -0.333 -0.067 q q q q q q q q q q benchmark -0.067 -0.333 -0.067 0.0 -0.333 -0.067 0.2 -0.333 0.0 0.0 test -0.067 -0.333 -0.067 0.0 -0.333 -0.067 0.2 -0.333 0.0 0.0 q q q q q q q q q q benchmark -0.333 0.133 0.133 -0.333 0.2 0.2 -0.333 0.267 0.0 -0.333 test -0.333 0.133 0.133 -0.333 0.2 0.2 -0.333 0.267 0.0 -0.333 q q q q q q q q q q benchmark 0.333 -0.333 -0.333 0.333 0.133 -0.333 0.467 0.067 -0.267 0.333 test 0.333 -0.333 -0.333 0.333 0.133 -0.333 0.467 0.067 -0.267 0.333 q q q q q q q q q q benchmark -0.267 -0.2 0.133 -0.333 -0.2 0.133 -0.133 -0.2 0.333 0.0 test -0.267 -0.2 0.133 -0.333 -0.2 0.133 -0.133 -0.2 0.333 0.0 q q q q q q q q q q benchmark -0.2 0.4 0.4 -0.133 -0.333 0.4 -0.133 0.4 0.2 -0.067 test -0.2 0.4 0.4 -0.133 -0.333 0.4 -0.133 0.4 0.2 -0.067 q q q q q q q q q q benchmark -0.467 -0.067 -0.067 -0.4 -0.333 -0.067 -0.267 -0.467 -0.067 -0.267 test -0.467 -0.067 -0.067 -0.4 -0.333 -0.067 -0.267 -0.467 -0.067 -0.267 q q q q q q q q q q benchmark -0.267 -0.067 -0.267 -0.2 -0.067 -0.133 -0.133 -0.067 -0.133 -0.067 test -0.267 -0.067 -0.267 -0.2 -0.067 -0.133 -0.133 -0.067 -0.133 -0.067 q q q q q q q q q q benchmark -0.067 -0.133 0.067 -0.067 -0.067 -0.067 -0.067 0.133 -0.067 -0.067 test -0.067 -0.133 0.067 -0.067 -0.067 -0.067 -0.067 0.133 -0.067 -0.067 q q q q q q q q q q benchmark 0.2 0.333 -0.067 0.333 0.333 0.0 -0.467 0.0 0.0 -0.467 test 0.2 0.333 -0.067 0.333 0.333 0.0 -0.467 0.0 0.0 -0.467 q q q q q q q q q q benchmark 0.133 0.0 -0.467 0.333 0.0 -0.467 0.4 0.0 -0.067 -0.067 test 0.133 0.0 -0.467 0.333 0.0 -0.467 0.4 0.0 -0.067 -0.067 q q q q q q q q q q benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.133 -0.333 -0.4 0.133 test 0.0 0.0 0.0 0.0 0.0 0.0 0.133 -0.333 -0.4 0.133 q q q q q q q q q q benchmark -0.333 -0.333 0.133 -0.267 -0.4 0.133 -0.267 0.0 0.133 -0.133 test -0.333 -0.333 0.133 -0.267 -0.4 0.133 -0.267 0.0 0.133 -0.133 q q q q q q q q q q benchmark 0.0 0.133 -0.133 0.133 0.133 -0.133 0.267 0.133 -0.067 -0.4 test 0.0 0.133 -0.133 0.133 0.133 -0.133 0.267 0.133 -0.067 -0.4 q q q q q q q q q q benchmark 0.133 -0.067 -0.2 0.133 -0.067 0.133 0.133 0.0 -0.067 0.133 test 0.133 -0.067 -0.2 0.133 -0.067 0.133 0.133 0.0 -0.067 0.133 q q q q q q q q q q benchmark 0.0 0.0 0.133 0.133 -0.267 0.133 0.133 0.0 0.133 0.267 test 0.0 0.0 0.133 0.133 -0.267 0.133 0.133 0.0 0.133 0.267 q q q q q q q q q q benchmark -0.467 0.133 0.267 -0.4 0.133 0.333 0.133 0.133 0.333 0.333 test -0.467 0.133 0.267 -0.4 0.133 0.333 0.133 0.133 0.333 0.333 q q q q q q q q q q benchmark 0.2 0.0 0.0 0.2 0.2 -0.4 0.2 0.2 0.0 0.2 test 0.2 0.0 0.0 0.2 0.2 -0.4 0.2 0.2 0.0 0.2 q q q q q q q q q q benchmark 0.267 0.2 0.267 -0.467 -0.067 0.267 -0.467 0.0 0.267 -0.333 test 0.267 0.2 0.267 -0.467 -0.067 0.267 -0.467 0.0 0.267 -0.333 q q q q q q q q q q benchmark -0.067 0.267 -0.267 0.0 0.267 -0.267 0.4 0.267 -0.267 0.467 test -0.067 0.267 -0.267 0.0 0.267 -0.267 0.4 0.267 -0.267 0.467 q q q q q q q q q q benchmark 0.267 -0.2 0.267 0.267 0.0 0.0 0.267 0.0 0.067 0.267 test 0.267 -0.2 0.267 0.267 0.0 0.0 0.267 0.0 0.067 0.267 q q q q q q q q q q benchmark 0.067 0.133 0.267 0.267 0.0 0.267 0.333 0.0 0.267 0.333 test 0.067 0.133 0.267 0.267 0.0 0.267 0.333 0.0 0.267 0.333 q q q q q q q q q q benchmark 0.067 0.267 0.333 0.2 0.267 0.467 -0.2 0.267 0.467 0.133 test 0.067 0.267 0.333 0.2 0.267 0.467 -0.2 0.267 0.467 0.133 q q q q q q q q q q benchmark 0.333 -0.467 -0.4 0.333 -0.333 -0.267 0.333 -0.2 -0.133 0.333 test 0.333 -0.467 -0.4 0.333 -0.333 -0.267 0.333 -0.2 -0.133 0.333 q q q q q q q q q q benchmark -0.067 -0.4 0.333 0.333 0.0 0.333 0.333 0.2 0.4 -0.4 test -0.067 -0.4 0.333 0.333 0.0 0.333 0.333 0.2 0.4 -0.4 q q q q q q q q q q benchmark -0.267 0.4 -0.2 -0.4 0.4 0.2 0.0 0.4 0.4 0.0 test -0.267 0.4 -0.2 -0.4 0.4 0.2 0.0 0.4 0.4 0.0 q q q q q q q q q q benchmark 0.4 0.467 -0.4 0.4 0.467 0.0 0.4 0.467 0.267 0.467 test 0.4 0.467 -0.4 0.4 0.467 0.0 0.4 0.467 0.267 0.467 q q q q q q q q q q benchmark -0.467 -0.2 0.467 -0.4 0.133 0.467 -0.4 0.2 0.467 -0.133 test -0.467 -0.2 0.467 -0.4 0.133 0.467 -0.4 0.2 0.467 -0.133 q q q q q q q q q q benchmark -0.133 0.467 0.133 0.133 0.467 0.267 -0.467 0.467 0.4 -0.467 test -0.133 0.467 0.133 0.133 0.467 0.267 -0.467 0.467 0.4 -0.467 s s benchmark 1.32 1.32 test 1.32 1.32 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-qc-nc.param .param) 2> test.err.141216.inp=Si2-ps-qc-nc.param >&2 && mv $(basename Si2-ps-qc-nc.param .param).castep test.out.141216.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Energy benchmark 0.0 0.0 -0.50390707 -0.24687965 -0.0161581 -309.87132649 test 0.0 0.0 -0.50390707 -0.24687965 -0.0161581 -309.87127973 Energy Energy Force Force Force Force benchmark -309.87752625 -309.88436734 -0.80492 -0.80492 -0.80492 0.80492 test -309.8774795 -309.88432058 -0.80492 -0.80492 -0.80492 0.80492 Force Force FreeEnergy FreeEnergy FreeEnergy benchmark 0.80492 0.80492 -309.87134749 -309.8775472 -309.88438786 test 0.80492 0.80492 -309.87130073 -309.87750044 -309.8843411 Identity_Diff Ion Ion PS_Energy Pseudo Species Species Stress benchmark 0.00325 1.0 2.0 -149.0004 Si Si Si 1.30259 test 0.00325 1.0 2.0 -149.0003 Si Si Si 1.30259 Stress Stress Stress Stress Stress Total Total d d benchmark -1.06828 -1.06828 1.30259 -1.06828 1.30259 4.0 4.0 0.0 0.0 test -1.06828 -1.06828 1.30259 -1.06828 1.30259 4.0 4.0 0.0 0.0 dEtot/dlogE f f p p s s benchmark -0.383039 0.0 0.0 2.64 2.64 1.36 1.36 test -0.383039 0.0 0.0 2.64 2.64 1.36 1.36 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-tm.param .param) 2> test.err.141216.inp=Si2-ps-tm.param >&2 && mv $(basename Si2-ps-tm.param .param).castep test.out.141216.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Eigenvalue Eigenvalue Energy Energy benchmark 0.0 0.0 -0.3999789 -0.15318352 -216.25488604 -216.26193545 test 0.0 0.0 -0.3999789 -0.15318352 -216.25488608 -216.26193545 Energy Force Force Force Force Force Force benchmark -216.26807361 -0.8139 -0.8139 -0.8139 0.8139 0.8139 0.8139 test -216.26807361 -0.8139 -0.8139 -0.8139 0.8139 0.8139 0.8139 FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion benchmark -216.25491711 -216.26196736 -216.26810532 0.00548 1.0 2.0 test -216.25491714 -216.26196736 -216.26810532 0.00548 1.0 2.0 PS_Energy Pseudo Species Species Stress Stress Stress Stress benchmark -102.0601 Si Si Si 1.96594 -1.00881 -1.00881 1.96594 test -102.0601 Si Si Si 1.96608 -1.0088 -1.0088 1.96608 Stress Stress Total Total d d dEtot/dlogE f f p p benchmark -1.00881 1.96594 4.0 4.0 0.0 0.0 -0.574604 0.0 0.0 2.65 2.65 test -1.0088 1.96608 4.0 4.0 0.0 0.0 -0.574603 0.0 0.0 2.65 2.65 s s benchmark 1.35 1.35 test 1.35 1.35 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-wc.param .param) 2> test.err.141216.inp=Si2-ps-wc.param >&2 && mv $(basename Si2-ps-wc.param .param).castep test.out.141216.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -338.80709841 -338.8177851 -338.8282318 -0.82694 test 0.0 0.0 -338.80713791 -338.81782461 -338.8282713 -0.82693 Force Force Force Force Force FreeEnergy benchmark -0.82694 -0.82694 0.82694 0.82694 0.82694 -338.80711746 test -0.82693 -0.82693 0.82693 0.82693 0.82693 -338.80715696 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -338.81780441 -338.82825188 0.0 1.0 2.0 -163.6992 Si test -338.81784392 -338.82829139 0.0 1.0 2.0 -163.6992 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -1.35726 -1.69484 -1.69484 -1.35726 -1.69484 -1.35726 test Si Si -1.35722 -1.69484 -1.69484 -1.35722 -1.69484 -1.35722 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.39204 0.0 0.0 2.63 2.63 1.37 1.37 test 4.0 4.0 0.0 0.0 -0.39204 0.0 0.0 2.63 2.63 1.37 1.37 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-pbe.param .param) 2> test.err.141216.inp=Si2-ps-pbe.param >&2 && mv $(basename Si2-ps-pbe.param .param).castep test.out.141216.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -340.9110504 -340.92197861 -340.93266218 -0.85043 test 0.0 0.0 -340.91109023 -340.92201845 -340.93270201 -0.85043 Force Force Force Force Force FreeEnergy benchmark -0.85043 -0.85043 0.85043 0.85043 0.85043 -340.91105526 test -0.85043 -0.85043 0.85043 0.85043 0.85043 -340.9110951 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -340.92198353 -340.9326673 0.0 1.0 2.0 -165.0408 Si test -340.92202337 -340.93270714 0.0 1.0 2.0 -165.0408 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -4.08433 -2.0902 -2.0902 -4.08433 -2.0902 -4.08433 test Si Si -4.08429 -2.09021 -2.09021 -4.08429 -2.09021 -4.08429 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.4009 0.0 0.0 2.63 2.63 1.37 1.37 test 4.0 4.0 0.0 0.0 -0.4009 0.0 0.0 2.63 2.63 1.37 1.37 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-pw91.param .param) 2> test.err.141216.inp=Si2-ps-pw91.param >&2 && mv $(basename Si2-ps-pw91.param .param).castep test.out.141216.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -341.93770011 -341.94879782 -341.95966345 -0.84915 test 0.0 0.0 -341.93774014 -341.94883785 -341.95970348 -0.84914 Force Force Force Force Force FreeEnergy benchmark -0.84915 -0.84915 0.84915 0.84915 0.84915 -341.93770425 test -0.84914 -0.84914 0.84914 0.84914 0.84914 -341.93774428 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -341.94880201 -341.95966783 0.0 1.0 2.0 -165.0408 Si test -341.94884204 -341.95970786 0.0 1.0 2.0 -165.0408 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -3.88988 -2.04804 -2.04804 -3.88988 -2.04804 -3.88988 test Si Si -3.88983 -2.04805 -2.04805 -3.88983 -2.04805 -3.88983 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.407425 0.0 0.0 2.63 2.63 1.37 1.37 test 4.0 4.0 0.0 0.0 -0.407425 0.0 0.0 2.63 2.63 1.37 1.37 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-rpbe.param .param) 2> test.err.141216.inp=Si2-ps-rpbe.param >&2 && mv $(basename Si2-ps-rpbe.param .param).castep test.out.141216.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -341.1235809 -341.13492784 -341.14601297 -0.85973 test 0.0 0.0 -341.12362143 -341.13496837 -341.1460535 -0.85973 Force Force Force Force Force FreeEnergy benchmark -0.85973 -0.85973 0.85973 0.85973 0.85973 -341.12358282 test -0.85973 -0.85973 0.85973 0.85973 0.85973 -341.12362335 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -341.13492978 -341.14601499 0.0 1.0 2.0 -165.4421 Si test -341.13497031 -341.14605552 0.0 1.0 2.0 -165.4422 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -6.27349 -2.41168 -2.41168 -6.27349 -2.41168 -6.27349 test Si Si -6.27348 -2.41168 -2.41168 -6.27348 -2.41168 -6.27348 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.416111 0.0 0.0 2.63 2.63 1.37 1.37 test 4.0 4.0 0.0 0.0 -0.416111 0.0 0.0 2.63 2.63 1.37 1.37 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-pbesol.param .param) 2> test.err.141216.inp=Si2-ps-pbesol.param >&2 && mv $(basename Si2-ps-pbesol.param .param).castep test.out.141216.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. Passed. Charge Charge Energy Energy Energy Force benchmark 0.0 0.0 -337.80497985 -337.81577604 -337.82632598 -0.82967 test 0.0 0.0 -337.80501911 -337.8158153 -337.82636524 -0.82967 Force Force Force Force Force FreeEnergy benchmark -0.82967 -0.82967 0.82967 0.82967 0.82967 -337.80500103 test -0.82967 -0.82967 0.82967 0.82967 0.82967 -337.80504029 FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo benchmark -337.81579749 -337.82634828 0.0 1.0 2.0 -163.1577 Si test -337.81583676 -337.82638754 0.0 1.0 2.0 -163.1577 Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -1.48392 -1.6566 -1.6566 -1.48392 -1.6566 -1.48392 test Si Si -1.48392 -1.6566 -1.6566 -1.48392 -1.6566 -1.48392 Total Total d d dEtot/dlogE f f p p s s benchmark 4.0 4.0 0.0 0.0 -0.395987 0.0 0.0 2.63 2.63 1.37 1.37 test 4.0 4.0 0.0 0.0 -0.395987 0.0 0.0 2.63 2.63 1.37 1.37 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rb-OTF.param .param) -dryrun 2> test.err.141216.inp=Rb-OTF.param.args=-dryrun >&2 && mv $(basename Rb-OTF.param .param).castep test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -690.5423 Rb test 0.0 -690.5424 Rb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bk-OTF.param .param) -dryrun 2> test.err.141216.inp=Bk-OTF.param.args=-dryrun >&2 && mv $(basename Bk-OTF.param .param).castep test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3229.7549 Bk test 0.0 -3229.7549 Bk Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fe-OTF.param .param) -dryrun 2> test.err.141216.inp=Fe-OTF.param.args=-dryrun >&2 && mv $(basename Fe-OTF.param .param).castep test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -848.0937 Fe test 0.0 -848.0938 Fe Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ba-OTF.param .param) -dryrun 2> test.err.141216.inp=Ba-OTF.param.args=-dryrun >&2 && mv $(basename Ba-OTF.param .param).castep test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1021.5098 Ba test 0.0 -1021.5098 Ba Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ca-OTF.param .param) -dryrun 2> test.err.141216.inp=Ca-OTF.param.args=-dryrun >&2 && mv $(basename Ca-OTF.param .param).castep test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1000.9358 Ca test 0.0 -1000.9358 Ca Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ta-OTF.param .param) -dryrun 2> test.err.141216.inp=Ta-OTF.param.args=-dryrun >&2 && mv $(basename Ta-OTF.param .param).castep test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -8430.1918 Ta test 0.0 -8430.1911 Ta Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rf-OTF.param .param) -dryrun 2> test.err.141216.inp=Rf-OTF.param.args=-dryrun >&2 && mv $(basename Rf-OTF.param .param).castep test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6911.6385 Rf test 0.0 -6911.6384 Rf Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pt-OTF.param .param) -dryrun 2> test.err.141216.inp=Pt-OTF.param.args=-dryrun >&2 && mv $(basename Pt-OTF.param .param).castep test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -13050.1792 Pt test 0.0 -13050.1788 Pt Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ti-OTF.param .param) -dryrun 2> test.err.141216.inp=Ti-OTF.param.args=-dryrun >&2 && mv $(basename Ti-OTF.param .param).castep test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1585.3801 Ti test 0.0 -1585.3801 Ti Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ar-OTF.param .param) -dryrun 2> test.err.141216.inp=Ar-OTF.param.args=-dryrun >&2 && mv $(basename Ar-OTF.param .param).castep test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -598.8572 Ar test 0.0 -598.8572 Ar Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename In-OTF.param .param) -dryrun 2> test.err.141216.inp=In-OTF.param.args=-dryrun >&2 && mv $(basename In-OTF.param .param).castep test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1713.9251 In test 0.0 -1713.9251 In Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tm-OTF.param .param) -dryrun 2> test.err.141216.inp=Tm-OTF.param.args=-dryrun >&2 && mv $(basename Tm-OTF.param .param).castep test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5710.8791 Tm test 0.0 -5710.879 Tm Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Er-OTF.param .param) -dryrun 2> test.err.141216.inp=Er-OTF.param.args=-dryrun >&2 && mv $(basename Er-OTF.param .param).castep test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5081.3755 Er test 0.0 -5081.3756 Er Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cu-OTF.param .param) -dryrun 2> test.err.141216.inp=Cu-OTF.param.args=-dryrun >&2 && mv $(basename Cu-OTF.param .param).castep test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1671.1769 Cu test 0.0 -1671.1769 Cu Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pr-OTF.param .param) -dryrun 2> test.err.141216.inp=Pr-OTF.param.args=-dryrun >&2 && mv $(basename Pr-OTF.param .param).castep test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1439.2003 Pr test 0.0 -1439.2003 Pr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hf-OTF.param .param) -dryrun 2> test.err.141216.inp=Hf-OTF.param.args=-dryrun >&2 && mv $(basename Hf-OTF.param .param).castep test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -7865.2364 Hf test 0.0 -7865.2364 Hf Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-OTF.param .param) -dryrun 2> test.err.141216.inp=Si-OTF.param.args=-dryrun >&2 && mv $(basename Si-OTF.param .param).castep test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -162.9815 Si test 0.0 -162.9815 Si Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Be-OTF.param .param) -dryrun 2> test.err.141216.inp=Be-OTF.param.args=-dryrun >&2 && mv $(basename Be-OTF.param .param).castep test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -384.0105 Be test 0.0 -384.0105 Be Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Am-OTF.param .param) -dryrun 2> test.err.141216.inp=Am-OTF.param.args=-dryrun >&2 && mv $(basename Am-OTF.param .param).castep test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2529.1745 Am test 0.0 -2529.1744 Am Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bi-OTF.param .param) -dryrun 2> test.err.141216.inp=Bi-OTF.param.args=-dryrun >&2 && mv $(basename Bi-OTF.param .param).castep test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2119.4403 Bi test 0.0 -2119.4404 Bi Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename B-OTF.param .param) -dryrun 2> test.err.141216.inp=B-OTF.param.args=-dryrun >&2 && mv $(basename B-OTF.param .param).castep test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -82.5673 B test 0.0 -82.5673 B Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rn-OTF.param .param) -dryrun 2> test.err.141216.inp=Rn-OTF.param.args=-dryrun >&2 && mv $(basename Rn-OTF.param .param).castep test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3155.6612 Rn test 0.0 -3155.6613 Rn Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Nb-OTF.param .param) -dryrun 2> test.err.141216.inp=Nb-OTF.param.args=-dryrun >&2 && mv $(basename Nb-OTF.param .param).castep test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1647.0769 Nb test 0.0 -1647.0768 Nb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ag-OTF.param .param) -dryrun 2> test.err.141216.inp=Ag-OTF.param.args=-dryrun >&2 && mv $(basename Ag-OTF.param .param).castep test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4002.7947 Ag test 0.0 -4002.7947 Ag Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cf-OTF.param .param) -dryrun 2> test.err.141216.inp=Cf-OTF.param.args=-dryrun >&2 && mv $(basename Cf-OTF.param .param).castep test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3586.3022 Cf test 0.0 -3586.3023 Cf Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Th-OTF.param .param) -dryrun 2> test.err.141216.inp=Th-OTF.param.args=-dryrun >&2 && mv $(basename Th-OTF.param .param).castep test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1526.7302 Th test 0.0 -1526.7301 Th Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Gd-OTF.param .param) -dryrun 2> test.err.141216.inp=Gd-OTF.param.args=-dryrun >&2 && mv $(basename Gd-OTF.param .param).castep test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3236.3526 Gd test 0.0 -3236.3524 Gd Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pa-OTF.param .param) -dryrun 2> test.err.141216.inp=Pa-OTF.param.args=-dryrun >&2 && mv $(basename Pa-OTF.param .param).castep test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1570.5411 Pa test 0.0 -1570.5413 Pa Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sm-OTF.param .param) -dryrun 2> test.err.141216.inp=Sm-OTF.param.args=-dryrun >&2 && mv $(basename Sm-OTF.param .param).castep test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2404.1212 Sm test 0.0 -2404.1215 Sm Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Te-OTF.param .param) -dryrun 2> test.err.141216.inp=Te-OTF.param.args=-dryrun >&2 && mv $(basename Te-OTF.param .param).castep test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -564.019 Te test 0.0 -564.0191 Te Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename F-OTF.param .param) -dryrun 2> test.err.141216.inp=F-OTF.param.args=-dryrun >&2 && mv $(basename F-OTF.param .param).castep test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -655.97 F test 0.0 -655.97 F Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Y-OTF.param .param) -dryrun 2> test.err.141216.inp=Y-OTF.param.args=-dryrun >&2 && mv $(basename Y-OTF.param .param).castep test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1068.4808 Y test 0.0 -1068.4808 Y Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Zr-OTF.param .param) -dryrun 2> test.err.141216.inp=Zr-OTF.param.args=-dryrun >&2 && mv $(basename Zr-OTF.param .param).castep test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1286.6816 Zr test 0.0 -1286.6816 Zr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Se-OTF.param .param) -dryrun 2> test.err.141216.inp=Se-OTF.param.args=-dryrun >&2 && mv $(basename Se-OTF.param .param).castep test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3421.8524 Se test 0.0 -3421.8523 Se Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Po-OTF.param .param) -dryrun 2> test.err.141216.inp=Po-OTF.param.args=-dryrun >&2 && mv $(basename Po-OTF.param .param).castep test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2431.9266 Po test 0.0 -2431.9265 Po Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Li-OTF.param .param) -dryrun 2> test.err.141216.inp=Li-OTF.param.args=-dryrun >&2 && mv $(basename Li-OTF.param .param).castep test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -197.13 Li test 0.0 -197.13 Li Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename He-OTF.param .param) -dryrun 2> test.err.141216.inp=He-OTF.param.args=-dryrun >&2 && mv $(basename He-OTF.param .param).castep test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -76.8476 He test 0.0 -76.8476 He Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Lr-OTF.param .param) -dryrun 2> test.err.141216.inp=Lr-OTF.param.args=-dryrun >&2 && mv $(basename Lr-OTF.param .param).castep test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6264.4993 Lr test 0.0 -6264.4993 Lr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename W-OTF.param .param) -dryrun 2> test.err.141216.inp=W-OTF.param.args=-dryrun >&2 && mv $(basename W-OTF.param .param).castep test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -9246.9994 W test 0.0 -9246.9997 W Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Zn-OTF.param .param) -dryrun 2> test.err.141216.inp=Zn-OTF.param.args=-dryrun >&2 && mv $(basename Zn-OTF.param .param).castep test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2030.1096 Zn test 0.0 -2030.1095 Zn Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cs-OTF.param .param) -dryrun 2> test.err.141216.inp=Cs-OTF.param.args=-dryrun >&2 && mv $(basename Cs-OTF.param .param).castep test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -772.5685 Cs test 0.0 -772.5684 Cs Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hs-OTF.param .param) -dryrun 2> test.err.141216.inp=Hs-OTF.param.args=-dryrun >&2 && mv $(basename Hs-OTF.param .param).castep test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5599.504 Hs test 0.0 -5599.5041 Hs Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Yb-OTF.param .param) -dryrun 2> test.err.141216.inp=Yb-OTF.param.args=-dryrun >&2 && mv $(basename Yb-OTF.param .param).castep test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6383.1548 Yb test 0.0 -6383.1548 Yb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Np-OTF.param .param) -dryrun 2> test.err.141216.inp=Np-OTF.param.args=-dryrun >&2 && mv $(basename Np-OTF.param .param).castep test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1987.3208 Np test 0.0 -1987.3206 Np Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tb-OTF.param .param) -dryrun 2> test.err.141216.inp=Tb-OTF.param.args=-dryrun >&2 && mv $(basename Tb-OTF.param .param).castep test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3677.0709 Tb test 0.0 -3677.0708 Tb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename O-OTF.param .param) -dryrun 2> test.err.141216.inp=O-OTF.param.args=-dryrun >&2 && mv $(basename O-OTF.param .param).castep test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -431.499 O test 0.0 -431.499 O Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Co-OTF.param .param) -dryrun 2> test.err.141216.inp=Co-OTF.param.args=-dryrun >&2 && mv $(basename Co-OTF.param .param).castep test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1085.0875 Co test 0.0 -1085.0876 Co Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mo-OTF.param .param) -dryrun 2> test.err.141216.inp=Mo-OTF.param.args=-dryrun >&2 && mv $(basename Mo-OTF.param .param).castep test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1925.9737 Mo test 0.0 -1925.9737 Mo Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ge-OTF.param .param) -dryrun 2> test.err.141216.inp=Ge-OTF.param.args=-dryrun >&2 && mv $(basename Ge-OTF.param .param).castep test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2534.0786 Ge test 0.0 -2534.0787 Ge Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ne-OTF.param .param) -dryrun 2> test.err.141216.inp=Ne-OTF.param.args=-dryrun >&2 && mv $(basename Ne-OTF.param .param).castep test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -952.7522 Ne test 0.0 -952.7522 Ne Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sb-OTF.param .param) -dryrun 2> test.err.141216.inp=Sb-OTF.param.args=-dryrun >&2 && mv $(basename Sb-OTF.param .param).castep test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2376.1593 Sb test 0.0 -2376.1593 Sb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cm-OTF.param .param) -dryrun 2> test.err.141216.inp=Cm-OTF.param.args=-dryrun >&2 && mv $(basename Cm-OTF.param .param).castep test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2850.9553 Cm test 0.0 -2850.9554 Cm Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Md-OTF.param .param) -dryrun 2> test.err.141216.inp=Md-OTF.param.args=-dryrun >&2 && mv $(basename Md-OTF.param .param).castep test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5126.0298 Md test 0.0 -5126.0298 Md Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cd-OTF.param .param) -dryrun 2> test.err.141216.inp=Cd-OTF.param.args=-dryrun >&2 && mv $(basename Cd-OTF.param .param).castep test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1461.1834 Cd test 0.0 -1461.1834 Cd Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Os-OTF.param .param) -dryrun 2> test.err.141216.inp=Os-OTF.param.args=-dryrun >&2 && mv $(basename Os-OTF.param .param).castep test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -11043.5261 Os test 0.0 -11043.5243 Os Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename P-OTF.param .param) -dryrun 2> test.err.141216.inp=P-OTF.param.args=-dryrun >&2 && mv $(basename P-OTF.param .param).castep test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -213.7541 P test 0.0 -213.7541 P Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Db-OTF.param .param) -dryrun 2> test.err.141216.inp=Db-OTF.param.args=-dryrun >&2 && mv $(basename Db-OTF.param .param).castep test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4111.3711 Db test 0.0 -4111.3712 Db Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename La-OTF.param .param) -dryrun 2> test.err.141216.inp=La-OTF.param.args=-dryrun >&2 && mv $(basename La-OTF.param .param).castep test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -969.6266 La test 0.0 -969.6264 La Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sn-OTF.param .param) -dryrun 2> test.err.141216.inp=Sn-OTF.param.args=-dryrun >&2 && mv $(basename Sn-OTF.param .param).castep test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2039.9405 Sn test 0.0 -2039.9405 Sn Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename I-OTF.param .param) -dryrun 2> test.err.141216.inp=I-OTF.param.args=-dryrun >&2 && mv $(basename I-OTF.param .param).castep test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -786.0252 I test 0.0 -786.0248 I Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Re-OTF.param .param) -dryrun 2> test.err.141216.inp=Re-OTF.param.args=-dryrun >&2 && mv $(basename Re-OTF.param .param).castep test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -10128.1486 Re test 0.0 -10128.1487 Re Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Br-OTF.param .param) -dryrun 2> test.err.141216.inp=Br-OTF.param.args=-dryrun >&2 && mv $(basename Br-OTF.param .param).castep test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -461.7458 Br test 0.0 -461.7459 Br Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Al-OTF.param .param) -dryrun 2> test.err.141216.inp=Al-OTF.param.args=-dryrun >&2 && mv $(basename Al-OTF.param .param).castep test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -105.1298 Al test 0.0 -105.1298 Al Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mg-OTF.param .param) -dryrun 2> test.err.141216.inp=Mg-OTF.param.args=-dryrun >&2 && mv $(basename Mg-OTF.param .param).castep test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1682.7148 Mg test 0.0 -1682.7147 Mg Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pd-OTF.param .param) -dryrun 2> test.err.141216.inp=Pd-OTF.param.args=-dryrun >&2 && mv $(basename Pd-OTF.param .param).castep test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3490.4717 Pd test 0.0 -3490.4717 Pd Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rh-OTF.param .param) -dryrun 2> test.err.141216.inp=Rh-OTF.param.args=-dryrun >&2 && mv $(basename Rh-OTF.param .param).castep test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3024.4927 Rh test 0.0 -3024.4927 Rh Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ho-OTF.param .param) -dryrun 2> test.err.141216.inp=Ho-OTF.param.args=-dryrun >&2 && mv $(basename Ho-OTF.param .param).castep test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4627.3553 Ho test 0.0 -4627.3552 Ho Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ir-OTF.param .param) -dryrun 2> test.err.141216.inp=Ir-OTF.param.args=-dryrun >&2 && mv $(basename Ir-OTF.param .param).castep test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -12010.123 Ir test 0.0 -12010.1253 Ir Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N-OTF.param .param) -dryrun 2> test.err.141216.inp=N-OTF.param.args=-dryrun >&2 && mv $(basename N-OTF.param .param).castep test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -267.3915 N test 0.0 -267.3915 N Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Na-OTF.param .param) -dryrun 2> test.err.141216.inp=Na-OTF.param.args=-dryrun >&2 && mv $(basename Na-OTF.param .param).castep test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1303.9217 Na test 0.0 -1303.9217 Na Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mn-OTF.param .param) -dryrun 2> test.err.141216.inp=Mn-OTF.param.args=-dryrun >&2 && mv $(basename Mn-OTF.param .param).castep test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -648.3264 Mn test 0.0 -648.3264 Mn Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Xe-OTF.param .param) -dryrun 2> test.err.141216.inp=Xe-OTF.param.args=-dryrun >&2 && mv $(basename Xe-OTF.param .param).castep test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -695.7809 Xe test 0.0 -695.7808 Xe Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ni-OTF.param .param) -dryrun 2> test.err.141216.inp=Ni-OTF.param.args=-dryrun >&2 && mv $(basename Ni-OTF.param .param).castep test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1349.3505 Ni test 0.0 -1349.3506 Ni Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fr-OTF.param .param) -dryrun 2> test.err.141216.inp=Fr-OTF.param.args=-dryrun >&2 && mv $(basename Fr-OTF.param .param).castep test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1183.4398 Fr test 0.0 -1183.44 Fr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Es-OTF.param .param) -dryrun 2> test.err.141216.inp=Es-OTF.param.args=-dryrun >&2 && mv $(basename Es-OTF.param .param).castep test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4084.0573 Es test 0.0 -4084.0573 Es Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ac-OTF.param .param) -dryrun 2> test.err.141216.inp=Ac-OTF.param.args=-dryrun >&2 && mv $(basename Ac-OTF.param .param).castep test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1188.1904 Ac test 0.0 -1188.1903 Ac Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pb-OTF.param .param) -dryrun 2> test.err.141216.inp=Pb-OTF.param.args=-dryrun >&2 && mv $(basename Pb-OTF.param .param).castep test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5384.5061 Pb test 0.0 -5384.5061 Pb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H-OTF.param .param) -dryrun 2> test.err.141216.inp=H-OTF.param.args=-dryrun >&2 && mv $(basename H-OTF.param .param).castep test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -12.008 H test 0.0 -12.008 H Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sg-OTF.param .param) -dryrun 2> test.err.141216.inp=Sg-OTF.param.args=-dryrun >&2 && mv $(basename Sg-OTF.param .param).castep test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4581.4203 Sg test 0.0 -4581.4204 Sg Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ra-OTF.param .param) -dryrun 2> test.err.141216.inp=Ra-OTF.param.args=-dryrun >&2 && mv $(basename Ra-OTF.param .param).castep test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1278.0562 Ra test 0.0 -1278.0564 Ra Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hg-OTF.param .param) -dryrun 2> test.err.141216.inp=Hg-OTF.param.args=-dryrun >&2 && mv $(basename Hg-OTF.param .param).castep test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4281.4099 Hg test 0.0 -4281.4099 Hg Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename S-OTF.param .param) -dryrun 2> test.err.141216.inp=S-OTF.param.args=-dryrun >&2 && mv $(basename S-OTF.param .param).castep test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -299.177 S test 0.0 -299.177 S Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sr-OTF.param .param) -dryrun 2> test.err.141216.inp=Sr-OTF.param.args=-dryrun >&2 && mv $(basename Sr-OTF.param .param).castep test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -876.0173 Sr test 0.0 -876.0173 Sr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename At-OTF.param .param) -dryrun 2> test.err.141216.inp=At-OTF.param.args=-dryrun >&2 && mv $(basename At-OTF.param .param).castep test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2780.3945 At test 0.0 -2780.3944 At Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Lu-OTF.param .param) -dryrun 2> test.err.141216.inp=Lu-OTF.param.args=-dryrun >&2 && mv $(basename Lu-OTF.param .param).castep test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -7105.0246 Lu test 0.0 -7105.0247 Lu Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename U-OTF.param .param) -dryrun 2> test.err.141216.inp=U-OTF.param.args=-dryrun >&2 && mv $(basename U-OTF.param .param).castep test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1763.6103 U test 0.0 -1763.6102 U Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fm-OTF.param .param) -dryrun 2> test.err.141216.inp=Fm-OTF.param.args=-dryrun >&2 && mv $(basename Fm-OTF.param .param).castep test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4653.4304 Fm test 0.0 -4653.4304 Fm Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Au-OTF.param .param) -dryrun 2> test.err.141216.inp=Au-OTF.param.args=-dryrun >&2 && mv $(basename Au-OTF.param .param).castep test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -14130.2317 Au test 0.0 -14130.2312 Au Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Nd-OTF.param .param) -dryrun 2> test.err.141216.inp=Nd-OTF.param.args=-dryrun >&2 && mv $(basename Nd-OTF.param .param).castep test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1737.7118 Nd test 0.0 -1737.7117 Nd Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cl-OTF.param .param) -dryrun 2> test.err.141216.inp=Cl-OTF.param.args=-dryrun >&2 && mv $(basename Cl-OTF.param .param).castep test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -420.3419 Cl test 0.0 -420.3419 Cl Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename V-OTF.param .param) -dryrun 2> test.err.141216.inp=V-OTF.param.args=-dryrun >&2 && mv $(basename V-OTF.param .param).castep test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1941.1203 V test 0.0 -1941.1203 V Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tl-OTF.param .param) -dryrun 2> test.err.141216.inp=Tl-OTF.param.args=-dryrun >&2 && mv $(basename Tl-OTF.param .param).castep test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4810.1759 Tl test 0.0 -4810.1759 Tl Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Dy-OTF.param .param) -dryrun 2> test.err.141216.inp=Dy-OTF.param.args=-dryrun >&2 && mv $(basename Dy-OTF.param .param).castep test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4090.3275 Dy test 0.0 -4090.3276 Dy Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename C-OTF.param .param) -dryrun 2> test.err.141216.inp=C-OTF.param.args=-dryrun >&2 && mv $(basename C-OTF.param .param).castep test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -147.7086 C test 0.0 -147.7086 C Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bh-OTF.param .param) -dryrun 2> test.err.141216.inp=Bh-OTF.param.args=-dryrun >&2 && mv $(basename Bh-OTF.param .param).castep test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5076.9892 Bh test 0.0 -5076.9891 Bh Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sc-OTF.param .param) -dryrun 2> test.err.141216.inp=Sc-OTF.param.args=-dryrun >&2 && mv $(basename Sc-OTF.param .param).castep test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1267.7626 Sc test 0.0 -1267.7626 Sc Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Eu-OTF.param .param) -dryrun 2> test.err.141216.inp=Eu-OTF.param.args=-dryrun >&2 && mv $(basename Eu-OTF.param .param).castep test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2757.3917 Eu test 0.0 -2757.3918 Eu Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mt-OTF.param .param) -dryrun 2> test.err.141216.inp=Mt-OTF.param.args=-dryrun >&2 && mv $(basename Mt-OTF.param .param).castep test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6150.8295 Mt test 0.0 -6150.8296 Mt Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ce-OTF.param .param) -dryrun 2> test.err.141216.inp=Ce-OTF.param.args=-dryrun >&2 && mv $(basename Ce-OTF.param .param).castep test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1240.9833 Ce test 0.0 -1240.9832 Ce Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ga-OTF.param .param) -dryrun 2> test.err.141216.inp=Ga-OTF.param.args=-dryrun >&2 && mv $(basename Ga-OTF.param .param).castep test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2145.2576 Ga test 0.0 -2145.2577 Ga Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename K-OTF.param .param) -dryrun 2> test.err.141216.inp=K-OTF.param.args=-dryrun >&2 && mv $(basename K-OTF.param .param).castep test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -789.4729 K test 0.0 -789.4729 K Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ru-OTF.param .param) -dryrun 2> test.err.141216.inp=Ru-OTF.param.args=-dryrun >&2 && mv $(basename Ru-OTF.param .param).castep test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2615.0265 Ru test 0.0 -2615.0266 Ru Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pu-OTF.param .param) -dryrun 2> test.err.141216.inp=Pu-OTF.param.args=-dryrun >&2 && mv $(basename Pu-OTF.param .param).castep test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2246.5194 Pu test 0.0 -2246.5194 Pu Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pm-OTF.param .param) -dryrun 2> test.err.141216.inp=Pm-OTF.param.args=-dryrun >&2 && mv $(basename Pm-OTF.param .param).castep test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2011.5618 Pm test 0.0 -2011.5618 Pm Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename As-OTF.param .param) -dryrun 2> test.err.141216.inp=As-OTF.param.args=-dryrun >&2 && mv $(basename As-OTF.param .param).castep test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2959.0399 As test 0.0 -2959.0398 As Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename No-OTF.param .param) -dryrun 2> test.err.141216.inp=No-OTF.param.args=-dryrun >&2 && mv $(basename No-OTF.param .param).castep test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5642.2453 No test 0.0 -5642.2452 No Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Kr-OTF.param .param) -dryrun 2> test.err.141216.inp=Kr-OTF.param.args=-dryrun >&2 && mv $(basename Kr-OTF.param .param).castep test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -623.1457 Kr test 0.0 -623.1455 Kr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tc-OTF.param .param) -dryrun 2> test.err.141216.inp=Tc-OTF.param.args=-dryrun >&2 && mv $(basename Tc-OTF.param .param).castep test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2247.824 Tc test 0.0 -2247.8242 Tc Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cr-OTF.param .param) -dryrun 2> test.err.141216.inp=Cr-OTF.param.args=-dryrun >&2 && mv $(basename Cr-OTF.param .param).castep test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2355.3631 Cr test 0.0 -2355.3631 Cr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ir-OTF.param .param) -dryrun 2> test.err.141216.inp=Ir-OTF.param.args=-dryrun >&2 && mv $(basename Ir-OTF.param .param).castep test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -12000.9135 Ir test 0.0 -12000.9157 Ir Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Md-OTF.param .param) -dryrun 2> test.err.141216.inp=Md-OTF.param.args=-dryrun >&2 && mv $(basename Md-OTF.param .param).castep test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5124.9245 Md test 0.0 -5124.9245 Md Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Y-OTF.param .param) -dryrun 2> test.err.141216.inp=Y-OTF.param.args=-dryrun >&2 && mv $(basename Y-OTF.param .param).castep test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1067.2886 Y test 0.0 -1067.2886 Y Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Re-OTF.param .param) -dryrun 2> test.err.141216.inp=Re-OTF.param.args=-dryrun >&2 && mv $(basename Re-OTF.param .param).castep test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -10118.9272 Re test 0.0 -10118.9273 Re Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename No-OTF.param .param) -dryrun 2> test.err.141216.inp=No-OTF.param.args=-dryrun >&2 && mv $(basename No-OTF.param .param).castep test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5638.9476 No test 0.0 -5638.9476 No Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cr-OTF.param .param) -dryrun 2> test.err.141216.inp=Cr-OTF.param.args=-dryrun >&2 && mv $(basename Cr-OTF.param .param).castep test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2356.5769 Cr test 0.0 -2356.5769 Cr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Er-OTF.param .param) -dryrun 2> test.err.141216.inp=Er-OTF.param.args=-dryrun >&2 && mv $(basename Er-OTF.param .param).castep test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5075.9338 Er test 0.0 -5075.9338 Er Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tb-OTF.param .param) -dryrun 2> test.err.141216.inp=Tb-OTF.param.args=-dryrun >&2 && mv $(basename Tb-OTF.param .param).castep test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3674.7015 Tb test 0.0 -3674.7013 Tb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Nd-OTF.param .param) -dryrun 2> test.err.141216.inp=Nd-OTF.param.args=-dryrun >&2 && mv $(basename Nd-OTF.param .param).castep test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1735.9553 Nd test 0.0 -1735.9552 Nd Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pt-OTF.param .param) -dryrun 2> test.err.141216.inp=Pt-OTF.param.args=-dryrun >&2 && mv $(basename Pt-OTF.param .param).castep test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -13040.8589 Pt test 0.0 -13040.8585 Pt Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Yb-OTF.param .param) -dryrun 2> test.err.141216.inp=Yb-OTF.param.args=-dryrun >&2 && mv $(basename Yb-OTF.param .param).castep test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6376.4381 Yb test 0.0 -6376.438 Yb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Gd-OTF.param .param) -dryrun 2> test.err.141216.inp=Gd-OTF.param.args=-dryrun >&2 && mv $(basename Gd-OTF.param .param).castep test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3234.4313 Gd test 0.0 -3234.4312 Gd Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Th-OTF.param .param) -dryrun 2> test.err.141216.inp=Th-OTF.param.args=-dryrun >&2 && mv $(basename Th-OTF.param .param).castep test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1531.6992 Th test 0.0 -1531.6992 Th Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Lu-OTF.param .param) -dryrun 2> test.err.141216.inp=Lu-OTF.param.args=-dryrun >&2 && mv $(basename Lu-OTF.param .param).castep test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -7097.5621 Lu test 0.0 -7097.5621 Lu Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename V-OTF.param .param) -dryrun 2> test.err.141216.inp=V-OTF.param.args=-dryrun >&2 && mv $(basename V-OTF.param .param).castep test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1942.206 V test 0.0 -1942.206 V Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mn-OTF.param .param) -dryrun 2> test.err.141216.inp=Mn-OTF.param.args=-dryrun >&2 && mv $(basename Mn-OTF.param .param).castep test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -653.0483 Mn test 0.0 -653.0483 Mn Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rf-OTF.param .param) -dryrun 2> test.err.141216.inp=Rf-OTF.param.args=-dryrun >&2 && mv $(basename Rf-OTF.param .param).castep test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6907.4003 Rf test 0.0 -6907.4002 Rf Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rb-OTF.param .param) -dryrun 2> test.err.141216.inp=Rb-OTF.param.args=-dryrun >&2 && mv $(basename Rb-OTF.param .param).castep test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -689.4583 Rb test 0.0 -689.4584 Rb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cl-OTF.param .param) -dryrun 2> test.err.141216.inp=Cl-OTF.param.args=-dryrun >&2 && mv $(basename Cl-OTF.param .param).castep test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -420.2279 Cl test 0.0 -420.2279 Cl Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename S-OTF.param .param) -dryrun 2> test.err.141216.inp=S-OTF.param.args=-dryrun >&2 && mv $(basename S-OTF.param .param).castep test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -299.1517 S test 0.0 -299.1517 S Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Np-OTF.param .param) -dryrun 2> test.err.141216.inp=Np-OTF.param.args=-dryrun >&2 && mv $(basename Np-OTF.param .param).castep test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1987.9523 Np test 0.0 -1987.9522 Np Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Dy-OTF.param .param) -dryrun 2> test.err.141216.inp=Dy-OTF.param.args=-dryrun >&2 && mv $(basename Dy-OTF.param .param).castep test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4086.9065 Dy test 0.0 -4086.9065 Dy Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Co-OTF.param .param) -dryrun 2> test.err.141216.inp=Co-OTF.param.args=-dryrun >&2 && mv $(basename Co-OTF.param .param).castep test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1091.049 Co test 0.0 -1091.0491 Co Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Te-OTF.param .param) -dryrun 2> test.err.141216.inp=Te-OTF.param.args=-dryrun >&2 && mv $(basename Te-OTF.param .param).castep test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -568.7691 Te test 0.0 -568.7691 Te Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pb-OTF.param .param) -dryrun 2> test.err.141216.inp=Pb-OTF.param.args=-dryrun >&2 && mv $(basename Pb-OTF.param .param).castep test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5381.507 Pb test 0.0 -5381.507 Pb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ba-OTF.param .param) -dryrun 2> test.err.141216.inp=Ba-OTF.param.args=-dryrun >&2 && mv $(basename Ba-OTF.param .param).castep test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1022.8514 Ba test 0.0 -1022.8514 Ba Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename At-OTF.param .param) -dryrun 2> test.err.141216.inp=At-OTF.param.args=-dryrun >&2 && mv $(basename At-OTF.param .param).castep test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2781.0055 At test 0.0 -2781.0053 At Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N-OTF.param .param) -dryrun 2> test.err.141216.inp=N-OTF.param.args=-dryrun >&2 && mv $(basename N-OTF.param .param).castep test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -268.0942 N test 0.0 -268.0942 N Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sn-OTF.param .param) -dryrun 2> test.err.141216.inp=Sn-OTF.param.args=-dryrun >&2 && mv $(basename Sn-OTF.param .param).castep test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2042.8807 Sn test 0.0 -2042.8807 Sn Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ac-OTF.param .param) -dryrun 2> test.err.141216.inp=Ac-OTF.param.args=-dryrun >&2 && mv $(basename Ac-OTF.param .param).castep test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1190.0281 Ac test 0.0 -1190.0281 Ac Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tm-OTF.param .param) -dryrun 2> test.err.141216.inp=Tm-OTF.param.args=-dryrun >&2 && mv $(basename Tm-OTF.param .param).castep test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5704.6896 Tm test 0.0 -5704.6895 Tm Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pd-OTF.param .param) -dryrun 2> test.err.141216.inp=Pd-OTF.param.args=-dryrun >&2 && mv $(basename Pd-OTF.param .param).castep test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3489.933 Pd test 0.0 -3489.933 Pd Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ar-OTF.param .param) -dryrun 2> test.err.141216.inp=Ar-OTF.param.args=-dryrun >&2 && mv $(basename Ar-OTF.param .param).castep test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -599.1025 Ar test 0.0 -599.1025 Ar Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ho-OTF.param .param) -dryrun 2> test.err.141216.inp=Ho-OTF.param.args=-dryrun >&2 && mv $(basename Ho-OTF.param .param).castep test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4623.4354 Ho test 0.0 -4623.4353 Ho Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Na-OTF.param .param) -dryrun 2> test.err.141216.inp=Na-OTF.param.args=-dryrun >&2 && mv $(basename Na-OTF.param .param).castep test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1306.7187 Na test 0.0 -1306.7187 Na Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sr-OTF.param .param) -dryrun 2> test.err.141216.inp=Sr-OTF.param.args=-dryrun >&2 && mv $(basename Sr-OTF.param .param).castep test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -874.8875 Sr test 0.0 -874.8875 Sr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cf-OTF.param .param) -dryrun 2> test.err.141216.inp=Cf-OTF.param.args=-dryrun >&2 && mv $(basename Cf-OTF.param .param).castep test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3585.3585 Cf test 0.0 -3585.3586 Cf Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Eu-OTF.param .param) -dryrun 2> test.err.141216.inp=Eu-OTF.param.args=-dryrun >&2 && mv $(basename Eu-OTF.param .param).castep test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2755.0956 Eu test 0.0 -2755.0957 Eu Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Po-OTF.param .param) -dryrun 2> test.err.141216.inp=Po-OTF.param.args=-dryrun >&2 && mv $(basename Po-OTF.param .param).castep test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2433.1168 Po test 0.0 -2433.1168 Po Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-OTF.param .param) -dryrun 2> test.err.141216.inp=Si-OTF.param.args=-dryrun >&2 && mv $(basename Si-OTF.param .param).castep test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -164.9816 Si test 0.0 -164.9816 Si Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H-OTF.param .param) -dryrun 2> test.err.141216.inp=H-OTF.param.args=-dryrun >&2 && mv $(basename H-OTF.param .param).castep test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -12.3526 H test 0.0 -12.3526 H Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hg-OTF.param .param) -dryrun 2> test.err.141216.inp=Hg-OTF.param.args=-dryrun >&2 && mv $(basename Hg-OTF.param .param).castep test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4278.1101 Hg test 0.0 -4278.1101 Hg Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ni-OTF.param .param) -dryrun 2> test.err.141216.inp=Ni-OTF.param.args=-dryrun >&2 && mv $(basename Ni-OTF.param .param).castep test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1355.1402 Ni test 0.0 -1355.1403 Ni Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename C-OTF.param .param) -dryrun 2> test.err.141216.inp=C-OTF.param.args=-dryrun >&2 && mv $(basename C-OTF.param .param).castep test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -148.1036 C test 0.0 -148.1037 C Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename U-OTF.param .param) -dryrun 2> test.err.141216.inp=U-OTF.param.args=-dryrun >&2 && mv $(basename U-OTF.param .param).castep test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1764.6663 U test 0.0 -1764.6663 U Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ra-OTF.param .param) -dryrun 2> test.err.141216.inp=Ra-OTF.param.args=-dryrun >&2 && mv $(basename Ra-OTF.param .param).castep test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1286.4366 Ra test 0.0 -1286.4368 Ra Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bh-OTF.param .param) -dryrun 2> test.err.141216.inp=Bh-OTF.param.args=-dryrun >&2 && mv $(basename Bh-OTF.param .param).castep test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5078.3228 Bh test 0.0 -5078.3228 Bh Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename F-OTF.param .param) -dryrun 2> test.err.141216.inp=F-OTF.param.args=-dryrun >&2 && mv $(basename F-OTF.param .param).castep test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -657.3422 F test 0.0 -657.3422 F Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tc-OTF.param .param) -dryrun 2> test.err.141216.inp=Tc-OTF.param.args=-dryrun >&2 && mv $(basename Tc-OTF.param .param).castep test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2246.9036 Tc test 0.0 -2246.9038 Tc Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pa-OTF.param .param) -dryrun 2> test.err.141216.inp=Pa-OTF.param.args=-dryrun >&2 && mv $(basename Pa-OTF.param .param).castep test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1572.144 Pa test 0.0 -1572.1442 Pa Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tl-OTF.param .param) -dryrun 2> test.err.141216.inp=Tl-OTF.param.args=-dryrun >&2 && mv $(basename Tl-OTF.param .param).castep test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4806.9746 Tl test 0.0 -4806.9746 Tl Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Br-OTF.param .param) -dryrun 2> test.err.141216.inp=Br-OTF.param.args=-dryrun >&2 && mv $(basename Br-OTF.param .param).castep test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -461.3366 Br test 0.0 -461.3366 Br Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pm-OTF.param .param) -dryrun 2> test.err.141216.inp=Pm-OTF.param.args=-dryrun >&2 && mv $(basename Pm-OTF.param .param).castep test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2009.3974 Pm test 0.0 -2009.3974 Pm Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ne-OTF.param .param) -dryrun 2> test.err.141216.inp=Ne-OTF.param.args=-dryrun >&2 && mv $(basename Ne-OTF.param .param).castep test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -954.7532 Ne test 0.0 -954.7532 Ne Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pu-OTF.param .param) -dryrun 2> test.err.141216.inp=Pu-OTF.param.args=-dryrun >&2 && mv $(basename Pu-OTF.param .param).castep test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2246.973 Pu test 0.0 -2246.973 Pu Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ag-OTF.param .param) -dryrun 2> test.err.141216.inp=Ag-OTF.param.args=-dryrun >&2 && mv $(basename Ag-OTF.param .param).castep test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4002.7798 Ag test 0.0 -4002.7798 Ag Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename P-OTF.param .param) -dryrun 2> test.err.141216.inp=P-OTF.param.args=-dryrun >&2 && mv $(basename P-OTF.param .param).castep test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -214.1313 P test 0.0 -214.1312 P Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Kr-OTF.param .param) -dryrun 2> test.err.141216.inp=Kr-OTF.param.args=-dryrun >&2 && mv $(basename Kr-OTF.param .param).castep test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -622.7301 Kr test 0.0 -622.73 Kr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cs-OTF.param .param) -dryrun 2> test.err.141216.inp=Cs-OTF.param.args=-dryrun >&2 && mv $(basename Cs-OTF.param .param).castep test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -772.2528 Cs test 0.0 -772.2526 Cs Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Lr-OTF.param .param) -dryrun 2> test.err.141216.inp=Lr-OTF.param.args=-dryrun >&2 && mv $(basename Lr-OTF.param .param).castep test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6260.9072 Lr test 0.0 -6260.9072 Lr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Zn-OTF.param .param) -dryrun 2> test.err.141216.inp=Zn-OTF.param.args=-dryrun >&2 && mv $(basename Zn-OTF.param .param).castep test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2035.4818 Zn test 0.0 -2035.4817 Zn Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ce-OTF.param .param) -dryrun 2> test.err.141216.inp=Ce-OTF.param.args=-dryrun >&2 && mv $(basename Ce-OTF.param .param).castep test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1239.4767 Ce test 0.0 -1239.4766 Ce Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ca-OTF.param .param) -dryrun 2> test.err.141216.inp=Ca-OTF.param.args=-dryrun >&2 && mv $(basename Ca-OTF.param .param).castep test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1001.6457 Ca test 0.0 -1001.6457 Ca Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Am-OTF.param .param) -dryrun 2> test.err.141216.inp=Am-OTF.param.args=-dryrun >&2 && mv $(basename Am-OTF.param .param).castep test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2529.1873 Am test 0.0 -2529.1872 Am Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fm-OTF.param .param) -dryrun 2> test.err.141216.inp=Fm-OTF.param.args=-dryrun >&2 && mv $(basename Fm-OTF.param .param).castep test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4653.4603 Fm test 0.0 -4653.4602 Fm Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Se-OTF.param .param) -dryrun 2> test.err.141216.inp=Se-OTF.param.args=-dryrun >&2 && mv $(basename Se-OTF.param .param).castep test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3419.6853 Se test 0.0 -3419.6853 Se Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Zr-OTF.param .param) -dryrun 2> test.err.141216.inp=Zr-OTF.param.args=-dryrun >&2 && mv $(basename Zr-OTF.param .param).castep test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1285.1516 Zr test 0.0 -1285.1516 Zr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename As-OTF.param .param) -dryrun 2> test.err.141216.inp=As-OTF.param.args=-dryrun >&2 && mv $(basename As-OTF.param .param).castep test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2957.3384 As test 0.0 -2957.3384 As Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Xe-OTF.param .param) -dryrun 2> test.err.141216.inp=Xe-OTF.param.args=-dryrun >&2 && mv $(basename Xe-OTF.param .param).castep test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -696.845 Xe test 0.0 -696.8449 Xe Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ru-OTF.param .param) -dryrun 2> test.err.141216.inp=Ru-OTF.param.args=-dryrun >&2 && mv $(basename Ru-OTF.param .param).castep test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2614.3742 Ru test 0.0 -2614.3743 Ru Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ta-OTF.param .param) -dryrun 2> test.err.141216.inp=Ta-OTF.param.args=-dryrun >&2 && mv $(basename Ta-OTF.param .param).castep test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -8421.4487 Ta test 0.0 -8421.4481 Ta Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ti-OTF.param .param) -dryrun 2> test.err.141216.inp=Ti-OTF.param.args=-dryrun >&2 && mv $(basename Ti-OTF.param .param).castep test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1586.3129 Ti test 0.0 -1586.3129 Ti Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Nb-OTF.param .param) -dryrun 2> test.err.141216.inp=Nb-OTF.param.args=-dryrun >&2 && mv $(basename Nb-OTF.param .param).castep test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1646.2253 Nb test 0.0 -1646.2253 Nb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fe-OTF.param .param) -dryrun 2> test.err.141216.inp=Fe-OTF.param.args=-dryrun >&2 && mv $(basename Fe-OTF.param .param).castep test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -853.547 Fe test 0.0 -853.547 Fe Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename In-OTF.param .param) -dryrun 2> test.err.141216.inp=In-OTF.param.args=-dryrun >&2 && mv $(basename In-OTF.param .param).castep test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1716.9503 In test 0.0 -1716.9503 In Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mt-OTF.param .param) -dryrun 2> test.err.141216.inp=Mt-OTF.param.args=-dryrun >&2 && mv $(basename Mt-OTF.param .param).castep test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -6151.9613 Mt test 0.0 -6151.9614 Mt Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Al-OTF.param .param) -dryrun 2> test.err.141216.inp=Al-OTF.param.args=-dryrun >&2 && mv $(basename Al-OTF.param .param).castep test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -106.6535 Al test 0.0 -106.6535 Al Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ga-OTF.param .param) -dryrun 2> test.err.141216.inp=Ga-OTF.param.args=-dryrun >&2 && mv $(basename Ga-OTF.param .param).castep test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2144.9496 Ga test 0.0 -2144.9497 Ga Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fr-OTF.param .param) -dryrun 2> test.err.141216.inp=Fr-OTF.param.args=-dryrun >&2 && mv $(basename Fr-OTF.param .param).castep test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1194.0519 Fr test 0.0 -1194.0521 Fr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Li-OTF.param .param) -dryrun 2> test.err.141216.inp=Li-OTF.param.args=-dryrun >&2 && mv $(basename Li-OTF.param .param).castep test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -200.0507 Li test 0.0 -200.0507 Li Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Es-OTF.param .param) -dryrun 2> test.err.141216.inp=Es-OTF.param.args=-dryrun >&2 && mv $(basename Es-OTF.param .param).castep test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4083.1969 Es test 0.0 -4083.1968 Es Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sc-OTF.param .param) -dryrun 2> test.err.141216.inp=Sc-OTF.param.args=-dryrun >&2 && mv $(basename Sc-OTF.param .param).castep test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1268.6349 Sc test 0.0 -1268.6349 Sc Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename W-OTF.param .param) -dryrun 2> test.err.141216.inp=W-OTF.param.args=-dryrun >&2 && mv $(basename W-OTF.param .param).castep test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -9238.036 W test 0.0 -9238.0362 W Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mo-OTF.param .param) -dryrun 2> test.err.141216.inp=Mo-OTF.param.args=-dryrun >&2 && mv $(basename Mo-OTF.param .param).castep test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1924.9594 Mo test 0.0 -1924.9594 Mo Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename K-OTF.param .param) -dryrun 2> test.err.141216.inp=K-OTF.param.args=-dryrun >&2 && mv $(basename K-OTF.param .param).castep test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -789.947 K test 0.0 -789.947 K Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hf-OTF.param .param) -dryrun 2> test.err.141216.inp=Hf-OTF.param.args=-dryrun >&2 && mv $(basename Hf-OTF.param .param).castep test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -7857.1322 Hf test 0.0 -7857.1322 Hf Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mg-OTF.param .param) -dryrun 2> test.err.141216.inp=Mg-OTF.param.args=-dryrun >&2 && mv $(basename Mg-OTF.param .param).castep test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1684.6868 Mg test 0.0 -1684.6868 Mg Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename He-OTF.param .param) -dryrun 2> test.err.141216.inp=He-OTF.param.args=-dryrun >&2 && mv $(basename He-OTF.param .param).castep test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -78.4019 He test 0.0 -78.4019 He Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bi-OTF.param .param) -dryrun 2> test.err.141216.inp=Bi-OTF.param.args=-dryrun >&2 && mv $(basename Bi-OTF.param .param).castep test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2121.3285 Bi test 0.0 -2121.3286 Bi Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ge-OTF.param .param) -dryrun 2> test.err.141216.inp=Ge-OTF.param.args=-dryrun >&2 && mv $(basename Ge-OTF.param .param).castep test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2533.096 Ge test 0.0 -2533.0961 Ge Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rh-OTF.param .param) -dryrun 2> test.err.141216.inp=Rh-OTF.param.args=-dryrun >&2 && mv $(basename Rh-OTF.param .param).castep test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3023.4113 Rh test 0.0 -3023.4113 Rh Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cd-OTF.param .param) -dryrun 2> test.err.141216.inp=Cd-OTF.param.args=-dryrun >&2 && mv $(basename Cd-OTF.param .param).castep test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1465.1999 Cd test 0.0 -1465.1999 Cd Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pr-OTF.param .param) -dryrun 2> test.err.141216.inp=Pr-OTF.param.args=-dryrun >&2 && mv $(basename Pr-OTF.param .param).castep test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1437.2912 Pr test 0.0 -1437.2912 Pr Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bk-OTF.param .param) -dryrun 2> test.err.141216.inp=Bk-OTF.param.args=-dryrun >&2 && mv $(basename Bk-OTF.param .param).castep test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3229.4545 Bk test 0.0 -3229.4545 Bk Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Db-OTF.param .param) -dryrun 2> test.err.141216.inp=Db-OTF.param.args=-dryrun >&2 && mv $(basename Db-OTF.param .param).castep test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4112.7937 Db test 0.0 -4112.7938 Db Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sm-OTF.param .param) -dryrun 2> test.err.141216.inp=Sm-OTF.param.args=-dryrun >&2 && mv $(basename Sm-OTF.param .param).castep test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2402.2601 Sm test 0.0 -2402.2603 Sm Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Be-OTF.param .param) -dryrun 2> test.err.141216.inp=Be-OTF.param.args=-dryrun >&2 && mv $(basename Be-OTF.param .param).castep test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -388.2395 Be test 0.0 -388.2395 Be Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename B-OTF.param .param) -dryrun 2> test.err.141216.inp=B-OTF.param.args=-dryrun >&2 && mv $(basename B-OTF.param .param).castep test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -83.8871 B test 0.0 -83.8871 B Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sg-OTF.param .param) -dryrun 2> test.err.141216.inp=Sg-OTF.param.args=-dryrun >&2 && mv $(basename Sg-OTF.param .param).castep test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -4582.8309 Sg test 0.0 -4582.8309 Sg Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Os-OTF.param .param) -dryrun 2> test.err.141216.inp=Os-OTF.param.args=-dryrun >&2 && mv $(basename Os-OTF.param .param).castep test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -11034.2322 Os test 0.0 -11034.2304 Os Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Au-OTF.param .param) -dryrun 2> test.err.141216.inp=Au-OTF.param.args=-dryrun >&2 && mv $(basename Au-OTF.param .param).castep test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -14121.4431 Au test 0.0 -14121.4427 Au Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hs-OTF.param .param) -dryrun 2> test.err.141216.inp=Hs-OTF.param.args=-dryrun >&2 && mv $(basename Hs-OTF.param .param).castep test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -5600.7312 Hs test 0.0 -5600.7313 Hs Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rn-OTF.param .param) -dryrun 2> test.err.141216.inp=Rn-OTF.param.args=-dryrun >&2 && mv $(basename Rn-OTF.param .param).castep test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -3155.6303 Rn test 0.0 -3155.6303 Rn Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cm-OTF.param .param) -dryrun 2> test.err.141216.inp=Cm-OTF.param.args=-dryrun >&2 && mv $(basename Cm-OTF.param .param).castep test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2850.5295 Cm test 0.0 -2850.5295 Cm Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sb-OTF.param .param) -dryrun 2> test.err.141216.inp=Sb-OTF.param.args=-dryrun >&2 && mv $(basename Sb-OTF.param .param).castep test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -2378.388 Sb test 0.0 -2378.388 Sb Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cu-OTF.param .param) -dryrun 2> test.err.141216.inp=Cu-OTF.param.args=-dryrun >&2 && mv $(basename Cu-OTF.param .param).castep test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -1676.7162 Cu test 0.0 -1676.7162 Cu Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename La-OTF.param .param) -dryrun 2> test.err.141216.inp=La-OTF.param.args=-dryrun >&2 && mv $(basename La-OTF.param .param).castep test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -967.7991 La test 0.0 -967.7989 La Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename I-OTF.param .param) -dryrun 2> test.err.141216.inp=I-OTF.param.args=-dryrun >&2 && mv $(basename I-OTF.param .param).castep test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -793.9605 I test 0.0 -793.96 I Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename O-OTF.param .param) -dryrun 2> test.err.141216.inp=O-OTF.param.args=-dryrun >&2 && mv $(basename O-OTF.param .param).castep test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. Passed. Identity_Diff PS_Energy Pseudo benchmark 0.0 -432.4421 O test 0.0 -432.4421 O Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-realpot.param .param) 2> test.err.141216.inp=Si8-realpot.param >&2 && mv $(basename Si8-realpot.param .param).castep test.out.141216.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/Realspace Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/Realspace. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/Realspace. Passed. Charge Charge Charge Charge Charge Charge Charge Charge Energy benchmark 0.03 -0.01 -0.01 -0.01 -0.0 0.01 -0.0 -0.0 -862.32059931 test 0.03 -0.01 -0.01 -0.01 -0.0 0.01 -0.0 -0.0 -862.32059931 Energy Energy Force Force Force Force benchmark -862.43892345 -862.51145235 0.0 0.0 -0.93964 -3.40991 test -862.43892344 -862.51145235 -0.0 0.0 -0.93964 -3.40991 Force Force Force Force Force Force Force benchmark 0.0 -1.99639 1.70495 2.95307 -1.99639 1.70495 -2.95307 test 0.0 -1.99639 1.70496 2.95307 -1.99639 1.70496 -2.95307 Force Force Force Force Force Force Force benchmark -1.99639 2.03724 -0.0 2.27618 -0.0 -0.0 0.10025 test -1.99639 2.03724 0.0 2.27619 0.0 0.0 0.10025 Force Force Force Force Force Force FreeEnergy benchmark -1.01862 1.7643 2.27618 -1.01862 -1.7643 2.27618 -862.32061459 test -1.01862 1.7643 2.27619 -1.01862 -1.7643 2.27619 -862.32061458 FreeEnergy FreeEnergy Identity_Diff Ion Ion Ion Ion Ion Ion Ion benchmark -862.43893989 -862.51146854 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 test -862.43893989 -862.51146854 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 Ion PS_Energy Pseudo Species Species Species Species Species Species benchmark 8.0 -102.1518 Si Si Si Si Si Si Si test 8.0 -102.1518 Si Si Si Si Si Si Si Species Species Stress Stress Stress Stress Stress Stress benchmark Si Si -8.02092 -0.0 -0.0 -8.02092 -0.0 5.9199 test Si Si -8.02092 0.0 0.0 -8.02092 0.0 5.9199 Total Total Total Total Total Total Total Total d d d d d benchmark 3.97 4.01 4.01 4.01 4.0 3.99 4.0 4.0 0.0 0.0 0.0 0.0 0.0 test 3.97 4.01 4.01 4.01 4.0 3.99 4.0 4.0 0.0 0.0 0.0 0.0 0.0 d d d dEtot/dlogE f f f f f f f f p p p benchmark 0.0 0.0 0.0 -2.97204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.62 2.68 2.68 test 0.0 0.0 0.0 -2.97204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.62 2.68 2.68 p p p p p s s s s s s s s benchmark 2.68 2.68 2.58 2.68 2.68 1.36 1.33 1.33 1.33 1.33 1.41 1.33 1.33 test 2.68 2.68 2.58 2.68 2.68 1.36 1.33 1.33 1.33 1.33 1.41 1.33 1.33 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-B3LYP-spin.param .param) 2> test.err.141216.inp=Si-B3LYP-spin.param >&2 && mv $(basename Si-B3LYP-spin.param .param).castep test.out.141216.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.000742 0.0 0.0 -9.985937 -7.176402 -1.393764 -1.361171 test 0.00076 0.0 0.0 -9.985897 -7.176402 -1.393714 -1.36113 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.663274 5.164841 5.195553 9.796642 13.357519 -12.391916 test 3.663264 5.164854 5.195568 9.796615 13.357537 -12.391895 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.023179 0.041897 0.440396 4.131938 4.136737 4.15231 test 0.02322 0.041961 0.440387 4.131972 4.136782 4.152303 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.433477 10.115169 -8.09214 -8.035711 -3.075688 -2.73603 test 5.433501 10.115194 -8.092097 -8.035703 -3.075644 -2.736012 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.433853 2.606255 12.01983 12.079832 13.755574 -9.98592 test 2.433841 2.606246 12.019863 12.079856 13.755596 -9.985913 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.176397 -1.393735 -1.361172 3.663264 5.164823 5.19554 test -7.176382 -1.393723 -1.36116 3.663302 5.164825 5.195532 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.796627 13.357526 -12.391912 0.023223 0.041905 0.440382 test 9.796661 13.357521 -12.391899 0.023221 0.041893 0.440431 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.13196 4.136734 4.152295 5.433484 10.115127 -8.092123 test 4.131978 4.136716 4.152313 5.433493 10.115177 -8.092112 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.035707 -3.075669 -2.736028 2.43384 2.606234 12.019846 test -8.035702 -3.075669 -2.736007 2.433852 2.606252 12.019834 Eigenvalue Eigenvalue Energy Force Force Force Force Force benchmark 12.079829 13.755625 -213.51266728 0.0 0.0 0.0 0.0 0.0 test 12.07986 13.755632 -213.51266684 0.0 0.0 -0.0 -0.0 0.0 Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 Spin Total Total d d f f k k k k k k k k k benchmark -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 test -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 k k k k k k k k k p p s s benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HSE-spin.param .param) 2> test.err.141216.inp=Si-HSE-spin.param >&2 && mv $(basename Si-HSE-spin.param .param).castep test.out.141216.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.9e-05 0.0 0.0 -10.12612 -7.283089 -1.312246 -1.282775 test 0.000612 0.0 0.0 -10.126122 -7.283096 -1.312248 -1.282772 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.943071 4.407078 4.520826 8.994627 12.763511 -12.627513 test 2.94307 4.407074 4.520825 8.994617 12.763501 -12.627516 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.100483 0.155693 0.505506 3.445762 3.501003 3.575368 test 0.100483 0.155691 0.505499 3.445753 3.501009 3.575371 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.828098 9.469965 -8.197559 -8.102267 -3.032721 -2.77411 test 4.828096 9.469953 -8.19756 -8.10227 -3.032719 -2.774111 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.74601 1.766246 11.489984 11.518784 13.312177 -10.12612 test 1.746 1.766241 11.489981 11.518788 13.312173 -10.126123 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.283089 -1.312247 -1.282776 2.943072 4.407079 4.520827 test -7.283095 -1.312252 -1.282776 2.943068 4.407085 4.520825 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.994627 12.763519 -12.627513 0.100482 0.155693 0.505507 test 8.994629 12.763519 -12.627516 0.100474 0.155696 0.505501 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.445762 3.501003 3.575369 4.828098 9.469928 -8.197559 test 3.445774 3.50099 3.575361 4.828093 9.46993 -8.197557 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.102267 -3.032721 -2.774109 1.746009 1.766247 11.489985 test -8.102278 -3.032724 -2.774118 1.746009 1.766252 11.489985 Eigenvalue Eigenvalue Energy Force Force Force Force Force benchmark 11.518785 13.31223 -214.47601181 0.0 0.0 0.0 0.0 0.0 test 11.518777 13.312236 -214.47601599 0.0 0.0 0.0 0.0 0.0 Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 Spin Total Total d d f f k k k k k k k k k benchmark 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 test -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 k k k k k k k k k p p s s benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-sX-spin.param .param) 2> test.err.141216.inp=Si-sX-spin.param >&2 && mv $(basename Si-sX-spin.param .param).castep test.out.141216.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.000962 0.0 0.0 -10.312856 -7.298526 -1.357324 -1.223961 test 0.000592 0.0 0.0 -10.31278 -7.298653 -1.357573 -1.223792 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 2.788507 4.268396 4.544476 8.775671 12.710041 -12.883397 test 2.7886 4.268584 4.544425 8.77562 12.710013 -12.883398 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.017124 0.168585 0.41836 3.373189 3.546072 3.562589 test -0.017399 0.168797 0.418337 3.373256 3.546055 3.562629 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.815191 9.143458 -8.345222 -8.264852 -2.967917 -2.836931 test 4.815241 9.143326 -8.344971 -8.26511 -2.967808 -2.836991 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.462567 1.638194 11.668006 11.738361 13.248822 -10.31278 test 1.462688 1.637898 11.668068 11.738455 13.248683 -10.312807 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.29847 -1.357446 -1.224062 2.788654 4.268544 4.54451 test -7.298646 -1.357582 -1.223827 2.788618 4.268582 4.544418 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.775621 12.71014 -12.883378 -0.017313 0.168568 0.418671 test 8.775641 12.710022 -12.883407 -0.017408 0.168749 0.418333 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.373305 3.545951 3.562745 4.815291 9.143321 -8.345118 test 3.373244 3.546047 3.562629 4.815225 9.143347 -8.345001 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.264904 -2.967989 -2.836711 1.462591 1.638033 11.668329 test -8.265111 -2.967836 -2.836988 1.46271 1.637902 11.66806 Eigenvalue Eigenvalue Energy Force Force Force Force Force benchmark 11.738314 13.248827 -214.55079103 0.0 0.0 0.0 0.0 0.0 test 11.738428 13.248697 -214.55079651 0.0 0.0 0.0 0.0 0.0 Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 Spin Total Total d d f f k k k k k k k k k benchmark 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 test -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 k k k k k k k k k p p s s benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBE0.param .param) 2> test.err.141216.inp=Si-PBE0.param >&2 && mv $(basename Si-PBE0.param .param).castep test.out.141216.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -10.68779 -7.869936 -1.88837 -1.854554 3.361793 test 0.0 0.0 -10.687807 -7.869981 -1.888437 -1.85453 3.361808 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.832977 4.953035 9.366799 13.141902 -11.761876 -6.00074 test 4.833039 4.953018 9.366776 13.141884 -11.761897 -6.000791 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.661009 -1.623548 3.630638 5.015486 5.134928 9.50445 test -1.661066 -1.62352 3.630658 5.015541 5.134907 9.504434 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.112957 -12.882956 -2.692605 -0.998787 -0.951175 3.966561 test 10.112944 -12.882968 -2.692612 -0.998843 -0.951162 3.966535 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.613112 4.695152 7.222053 9.136558 -13.189634 -0.400042 test 4.613156 4.695138 7.22202 9.136545 -13.189648 -0.400104 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.337883 0.088684 3.803025 3.834445 3.876164 5.195839 test -0.337879 0.08867 3.803034 3.834459 3.876159 5.195814 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.822089 -12.776731 -2.315069 -1.69012 -1.349788 2.969292 test 9.822074 -12.776748 -2.314991 -1.690088 -1.349819 2.969328 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.759943 5.837153 5.944053 8.56602 -11.252766 -5.639572 test 5.759792 5.837121 5.944043 8.565994 -11.252788 -5.639565 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.112558 -2.733202 1.978989 3.442172 9.017911 9.034316 test -3.112538 -2.733219 1.978983 3.442163 9.017861 9.034294 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.740286 -8.764347 -8.678247 -3.616866 -3.240571 1.996761 test 11.740253 -8.764312 -8.678323 -3.616853 -3.240589 1.99667 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force benchmark 2.176667 11.895701 11.930064 13.728245 -215.22338023 0.0 0.0 test 2.176738 11.895696 11.930041 13.728243 -215.22338585 0.0 0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si Species Total Total d d f f k k k k k benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 k k k k k k k k k k k benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 k k k k k p p s s benchmark 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 test 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ScC-LDAU-spin.param .param) 2> test.err.141216.inp=ScC-LDAU-spin.param >&2 && mv $(basename ScC-LDAU-spin.param .param).castep test.out.141216.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.29216 -0.66 0.66 -39.301206 -18.88456 -18.88456 -18.107998 test 1.29118 -0.66 0.66 -39.301689 -18.885133 -18.885133 -18.108239 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.21533 6.030513 6.030513 10.816105 12.087433 12.087433 test -0.216814 6.030614 6.030614 10.816388 12.085106 12.085106 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.209986 13.406429 17.293991 19.609678 22.890994 -39.304607 test 13.208502 13.406599 17.293534 19.609538 22.890957 -39.305091 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.879243 -18.872165 -18.108972 -0.224457 6.010337 6.067498 test -18.879818 -18.872739 -18.109214 -0.225911 6.01042 6.0676 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.680276 12.101226 12.257627 13.236372 13.45039 17.251018 test 10.680294 12.098901 12.255566 13.234916 13.450538 17.250567 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.565162 22.893907 -39.314495 -18.85984 -18.836122 -18.111855 test 19.56503 22.89386 -39.314979 -18.860423 -18.836696 -18.112097 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.254486 5.96284 6.177075 10.398181 12.142264 12.639878 test -0.255852 5.962875 6.17718 10.397869 12.139947 12.638148 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.297012 13.592979 17.133295 19.450354 22.909118 -39.331483 test 13.29571 13.592987 17.13286 19.450239 22.909047 -39.331968 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.842548 -18.779495 -18.117539 -0.313915 5.895769 6.352501 test -18.843141 -18.780071 -18.117782 -0.315145 5.895733 6.35261 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.0931 12.208384 13.092399 13.350463 13.816297 16.930884 test 10.092586 12.206077 13.090873 13.349313 13.816166 16.930471 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.303869 22.919342 -39.354972 -18.812015 -18.713995 -18.130851 test 19.303779 22.919242 -39.355459 -18.812618 -18.714572 -18.131094 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.413634 5.868266 6.582929 9.799174 12.290404 13.413387 test -0.414693 5.868153 6.583044 9.798535 12.288108 13.41231 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.555003 14.049722 16.683821 19.18621 22.940572 -39.383952 test 13.553596 14.049529 16.683433 19.186145 22.940449 -39.384442 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.767283 -18.640354 -18.139744 -0.563166 5.908593 6.858555 test -18.767895 -18.640932 -18.139987 -0.564034 5.908408 6.858676 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.571786 12.4025 13.492857 14.004083 14.234916 16.403896 test 9.57109 12.400222 13.491829 14.002739 14.234682 16.403534 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.160486 22.998847 -39.420076 -18.717985 -18.576348 -18.157902 test 19.160446 22.998711 -39.420571 -18.718603 -18.576929 -18.158146 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.771854 6.035564 7.156337 9.398102 12.499723 13.544751 test -0.772532 6.035324 7.156465 9.39739 12.497453 13.543719 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.314819 14.349914 16.109354 19.19176 23.118239 -39.461156 test 14.314583 14.348586 16.109018 19.191742 23.1181 -39.461656 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.662479 -18.506707 -18.169761 -1.0338 6.251439 7.485666 test -18.663097 -18.50729 -18.170006 -1.034296 6.251169 7.485801 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.269253 12.636693 13.608225 14.311748 14.66275 15.770842 test 9.268548 12.634441 13.607233 14.311466 14.661424 15.770532 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.261081 23.343 -39.507516 -18.601199 -18.446785 -18.183693 test 19.261081 23.34287 -39.508018 -18.601813 -18.44737 -18.183938 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.341352 6.565328 7.824236 9.205164 12.786087 13.659672 test -1.341683 6.565054 7.824378 9.204498 12.783854 13.658762 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.241075 14.827295 15.429772 19.259133 23.548108 -39.555947 test 14.240698 14.82594 15.429487 19.25915 23.548012 -39.55645 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.52939 -18.394395 -18.195101 -1.675455 6.956655 8.165969 test -18.529999 -18.394982 -18.195345 -1.675644 6.956399 8.166117 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.195256 12.940658 13.685267 14.15605 14.905596 15.078636 test 9.19466 12.938444 13.684566 14.155452 14.904195 15.078374 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.143128 23.539871 -39.605004 -18.467906 -18.35836 -18.211405 test 19.14316 23.53981 -39.605504 -18.468507 -18.358949 -18.211649 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.017223 7.410289 8.493417 9.233476 13.070243 13.649342 test -2.017295 7.41007 8.493572 9.232973 13.068039 13.648897 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.077724 14.723929 14.80163 18.85385 23.499111 -39.648926 test 14.076844 14.723686 14.800151 18.8539 23.49905 -39.649421 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.411854 -18.326643 -18.223963 -2.341426 7.902092 8.814158 test -18.412451 -18.327234 -18.224207 -2.34141 7.901925 8.81432 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.314255 13.211252 13.567347 14.016683 14.370344 14.622067 test 9.31387 13.209064 13.567112 14.015558 14.370119 14.620492 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.456396 23.556827 -39.684231 -18.357647 -18.301076 -18.240212 test 18.45646 23.556759 -39.684721 -18.358242 -18.301668 -18.240455 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.626766 8.421971 9.11559 9.425597 13.33472 13.480885 test -2.626689 8.421873 9.115759 9.425355 13.332543 13.48079 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.94663 14.0354 14.33065 18.008237 23.706193 -39.709327 test 13.945317 14.035188 14.328942 18.008312 23.706116 -39.709812 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.316865 -18.285215 -18.252183 -2.857686 8.924439 9.380088 test -18.317458 -18.285808 -18.252425 -2.857574 8.924424 9.380264 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.552009 13.398025 13.434613 13.730257 13.850504 14.040013 test 9.551924 13.398023 13.432443 13.730054 13.849037 14.038157 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.579977 23.908083 -39.724552 -18.291927 -18.27425 -18.260258 test 17.580058 23.907997 -39.725034 -18.292521 -18.274845 -18.260499 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.024939 9.361741 9.59626 9.671871 13.326414 13.480233 test -3.024812 9.36182 9.596444 9.671942 13.326475 13.480033 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.51318 13.708407 13.797525 17.234049 24.106253 -39.731658 test 13.511017 13.706794 13.795523 17.234133 24.106161 -39.732139 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.272303 -18.267829 -18.264912 -3.124979 9.67639 9.741213 test -18.272898 -18.268425 -18.265153 -3.124848 9.67655 9.741404 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.759636 13.274455 13.312369 13.562273 13.615429 13.636784 test 9.759827 13.274575 13.31217 13.560114 13.613691 13.63467 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.016133 24.259278 -39.733664 -18.266486 -18.265742 -18.265742 test 17.016216 24.259182 -39.734145 -18.266727 -18.266337 -18.266337 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.158181 9.792123 9.792756 9.792756 13.25236 13.252708 test -3.158049 9.792361 9.792949 9.792949 13.252489 13.252508 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.578937 13.578937 13.579209 16.941538 24.316655 -39.73123 test 13.576779 13.576779 13.577433 16.94162 24.316518 -39.731711 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.27666 -18.264825 -18.264081 -3.122752 9.651153 9.757341 test -18.277255 -18.265066 -18.264676 -3.12262 9.651343 9.757529 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.757962 13.258419 13.332382 13.584025 13.618063 13.618345 test 9.758119 13.258465 13.332263 13.581868 13.61595 13.616603 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.019772 24.221289 -39.719371 -18.31052 -18.259971 -18.259226 test 17.019855 24.221176 -39.719853 -18.311113 -18.260212 -18.259823 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.01275 9.277414 9.658927 9.65952 13.276513 13.537031 test -3.012619 9.277597 9.65898 9.659576 13.276557 13.536907 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.59895 13.7303 13.730609 17.241261 23.949437 -39.68745 test 13.596795 13.728307 13.72896 17.241346 23.949331 -39.687932 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.369271 -18.252294 -18.25155 -2.821226 8.770392 9.512023 test -18.36986 -18.252537 -18.252146 -2.821094 8.770569 9.511892 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.512576 13.307141 13.622708 13.812792 13.902599 13.902945 test 9.512495 13.307181 13.620556 13.812658 13.900768 13.901421 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.569339 23.537443 -39.625208 -18.445707 -18.240059 -18.239314 test 17.569423 23.537347 -39.625691 -18.446291 -18.240302 -18.239911 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.546982 8.220683 9.335462 9.33597 13.350927 13.658639 test -2.546849 8.220854 9.335128 9.33574 13.350962 13.656493 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.137642 14.15851 14.158898 17.955033 23.034472 -39.531533 test 14.137496 14.156859 14.157513 17.955109 23.034387 -39.532016 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.546595 -18.223844 -18.223098 -2.206307 7.67186 9.147838 test -18.547175 -18.224087 -18.223696 -2.206171 7.672027 9.147307 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.148302 13.407647 13.706745 14.449526 14.449958 14.515794 test 9.147928 13.407676 13.704607 14.448045 14.448703 14.515634 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.351525 22.492831 -39.415644 -18.663035 -18.213212 -18.212466 test 18.351588 22.492757 -39.416126 -18.663611 -18.213455 -18.213064 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.832084 7.161251 8.964586 8.965011 13.475469 13.743051 test -1.831944 7.161415 8.96388 8.96451 13.475492 13.740916 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.694714 14.695184 14.948548 18.711606 21.944456 -39.292533 test 14.693368 14.694032 14.948373 18.711653 21.944393 -39.293014 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.780472 -18.201703 -18.200956 -1.465029 6.7256 8.804393 test -18.781043 -18.201946 -18.201555 -1.464885 6.725761 8.80354 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.804784 13.550326 13.779346 14.935746 14.93625 15.447561 test 8.804177 13.550341 13.777215 14.93451 14.935183 15.447366 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.016635 21.436724 -39.177886 -18.881843 -18.184196 -18.183449 test 19.016662 21.436672 -39.178367 -18.882411 -18.184438 -18.184047 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.148298 6.379162 8.666339 8.666702 13.623892 13.869883 test -1.148149 6.379323 8.665363 8.666008 13.623901 13.867773 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.198352 15.198885 15.971445 19.245456 21.003073 -39.08837 test 15.197208 15.197888 15.971228 19.245461 21.003029 -39.08885 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.965064 -18.179807 -18.179059 -0.910691 6.126677 8.561918 test -18.96563 -18.180049 -18.179657 -0.910538 6.126837 8.560853 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.562261 13.687437 13.880213 15.343513 15.34407 16.481822 test 8.561503 13.687441 13.878101 15.342425 15.343116 16.481579 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.367046 20.668797 -39.031782 -19.020539 -18.173556 -18.172809 test 19.367028 20.66876 -39.032262 -19.021103 -18.173798 -18.173406 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.765186 5.965994 8.504179 8.504511 13.735245 13.893095 test -0.76503 5.966154 8.503063 8.503717 13.735245 13.890982 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.455624 15.456196 16.876526 19.374364 20.458901 -39.012423 test 15.454571 15.455267 16.876257 19.374328 20.458868 -39.012903 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -19.038119 -18.172318 -18.17157 -0.716688 5.915168 8.482047 test -19.038683 -18.172559 -18.172167 -0.716532 5.915328 8.480914 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.482376 13.750849 13.897799 15.494136 15.494714 17.038801 test 8.481569 13.750847 13.895686 15.493095 15.493794 17.038519 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.367394 20.387 -39.439171 -19.005289 -19.005289 -18.252224 test 19.367352 20.386968 -39.439046 -19.005164 -19.005164 -18.251997 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.438052 7.027393 7.027393 11.078556 11.078556 12.336577 test -0.436669 7.027088 7.027088 11.080971 11.080971 12.335795 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.865073 13.670922 17.262127 19.717489 23.665485 -39.442573 test 12.865659 13.670937 17.262004 19.717568 23.665176 -39.442449 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -19.001944 -18.993074 -18.253205 -0.422872 6.986062 7.06654 test -19.001816 -18.992949 -18.252978 -0.421518 6.985778 7.066233 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.942481 11.093172 12.506681 12.900846 13.712085 17.226729 test 10.944596 11.095584 12.506197 12.901425 13.712098 17.226602 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.696006 23.642134 -39.45262 -18.988196 -18.957551 -18.256104 test 19.696076 23.64184 -39.452494 -18.988061 -18.957427 -18.255877 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.381425 6.88091 7.182413 10.662059 11.136628 12.886139 test -0.380159 6.880681 7.1821 10.663812 11.139032 12.886013 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.994081 13.836656 17.129892 19.646229 23.588007 -39.470228 test 12.994638 13.836669 17.129756 19.646274 23.587755 -39.470101 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.978642 -18.901965 -18.261754 -0.331567 6.733437 7.367923 test -18.978497 -18.901842 -18.261527 -0.330438 6.733286 7.367599 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.358157 11.206286 13.0854 13.333692 14.031583 16.958671 test 10.359702 11.208676 13.08593 13.333771 14.031599 16.95852 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.596146 23.51249 -39.495204 -18.956099 -18.837601 -18.27499 test 19.596153 23.512288 -39.495075 -18.955944 -18.837479 -18.274762 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.291955 6.618407 7.612142 10.067376 11.290864 13.167419 test -0.291005 6.618348 7.611803 10.068801 11.29324 13.16793 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.785478 14.242545 16.747119 19.596504 23.450142 -39.526753 test 13.785676 14.24256 16.74695 19.596462 23.449991 -39.52662 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.918029 -18.765371 -18.283839 -0.285348 6.578094 7.904321 test -18.917866 -18.76525 -18.283611 -0.284608 6.578128 7.903966 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.859662 11.408426 13.250354 14.208138 14.407811 16.504007 test 9.860992 11.410781 13.250859 14.208421 14.407823 16.503819 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.699772 23.440027 -39.566205 -18.872385 -18.702808 -18.301861 test 19.699669 23.439922 -39.566066 -18.872218 -18.702687 -18.301632 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.340549 6.642939 8.221885 9.711947 11.5062 13.282705 test -0.340023 6.643058 8.22151 9.713203 11.508543 13.283222 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.477749 14.514728 16.246587 19.860471 23.515052 -39.610585 test 14.47775 14.515081 16.24638 19.860298 23.514983 -39.610442 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.816725 -18.63504 -18.313521 -0.4574 6.825474 8.57197 test -18.816559 -18.634919 -18.313292 -0.457084 6.825654 8.571576 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.619324 11.64721 13.327358 14.465914 14.777297 15.945658 test 9.620499 11.649531 13.327889 14.465908 14.777721 15.945429 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.044245 23.732422 -39.659074 -18.752392 -18.57689 -18.327051 test 20.043997 23.732369 -39.658927 -18.752232 -18.576768 -18.326821 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.637577 7.137624 8.933106 9.602236 11.801153 13.360716 test -0.63745 7.137833 8.932692 9.603326 11.80345 13.361264 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.385826 14.878233 15.638163 20.134112 24.007596 -39.707643 test 14.385816 14.878733 15.637914 20.133794 24.007504 -39.707493 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.676214 -18.526283 -18.338025 -0.864473 7.554242 9.298881 test -18.676062 -18.526161 -18.337795 -0.864506 7.55445 9.298449 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.659424 11.960194 13.389596 14.27156 14.877183 15.317467 test 9.660403 11.962466 13.390156 14.271554 14.877774 15.317201 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.082059 24.05728 -39.754544 -18.609847 -18.491892 -18.353569 test 20.081687 24.05716 -39.754396 -18.609703 -18.491768 -18.353339 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.122289 8.057345 9.653452 9.77446 12.089841 13.372672 test -1.122447 8.057528 9.653 9.775327 12.092099 13.373247 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.141414 14.681289 14.987222 19.832073 23.97973 -39.794803 test 14.141415 14.681986 14.98694 19.831667 23.979645 -39.794658 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.550494 -18.461741 -18.36532 -1.384495 8.617524 9.952109 test -18.550357 -18.461616 -18.365092 -1.384745 8.617662 9.952835 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.003936 12.233256 13.323069 14.007152 14.39491 14.650383 test 10.003465 12.235495 13.32366 14.007164 14.395735 14.65009 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.448502 23.992296 -39.826236 -18.494817 -18.437596 -18.380813 test 19.448083 23.99224 -39.826094 -18.494683 -18.437469 -18.380585 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.629881 9.230939 10.183531 10.338835 12.357954 13.252966 test -1.630191 9.231007 10.184094 10.338346 12.360177 13.253605 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.863741 13.973431 14.322114 18.995091 24.105505 -39.848335 test 13.863746 13.974417 14.321815 18.994673 24.105465 -39.848196 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.454107 -18.422886 -18.391981 -1.840143 9.855084 10.460212 test -18.453976 -18.422757 -18.391754 -1.840483 9.855056 10.460557 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.643462 12.457989 13.139138 13.525765 13.716657 14.009505 test 10.642954 12.460201 13.139874 13.526966 13.716629 14.009204 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.549769 24.279097 -39.861938 -18.430006 -18.41277 -18.399384 test 18.549359 24.279066 -39.861801 -18.429875 -18.41264 -18.399158 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.000592 10.450118 10.760708 10.903943 12.536959 12.930845 test -2.000943 10.449949 10.760745 10.903415 12.539162 12.931739 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.099153 13.58729 13.739211 18.181922 24.455479 -39.868511 test 13.100657 13.587221 13.738916 18.181523 24.455453 -39.868374 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.411191 -18.406865 -18.403607 -2.100705 10.941169 11.03282 test -18.41106 -18.406734 -18.403381 -2.101058 10.940785 11.03244 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.088462 12.586247 12.721381 12.752976 13.50273 13.546489 test 11.087917 12.588444 12.722479 12.754892 13.50265 13.546202 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.945032 24.593923 -39.87044 -18.40503 -18.404951 -18.404951 test 17.944641 24.5939 -39.870303 -18.404821 -18.404821 -18.404805 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -2.134725 11.156925 11.156925 11.157177 12.601933 12.602962 test -2.135077 11.156373 11.156373 11.156518 12.60319 12.605157 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 12.602962 13.474726 13.474851 17.862932 24.645779 -39.868052 test 12.605157 13.474568 13.474648 17.862546 24.645802 -39.867915 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.415173 -18.403528 -18.403449 -2.098175 10.985091 11.023551 test -18.415042 -18.403319 -18.403303 -2.098527 10.984555 11.023186 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 11.023892 12.608153 12.73979 12.740736 13.479722 13.569849 test 11.023533 12.610347 12.740863 12.742635 13.479595 13.56961 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 17.94879 24.554767 -39.856267 -18.44699 -18.399114 -18.399036 test 17.948399 24.554754 -39.856131 -18.446861 -18.398905 -18.398888 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.98445 10.55156 10.719043 10.719524 12.623367 13.058602 test -1.984807 10.551054 10.718966 10.719629 12.625558 13.059392 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.059419 13.494809 13.795515 18.18631 24.294487 -39.824292 test 13.060869 13.494684 13.795268 18.185911 24.294484 -39.824157 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.502523 -18.392065 -18.391987 -1.785638 9.987297 10.3577 test -18.502395 -18.391855 -18.391838 -1.786002 9.98682 10.357845 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 10.358296 12.64754 13.446345 13.447068 13.520467 14.078187 test 10.358763 12.649728 13.446921 13.448175 13.520345 14.07794 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 18.524987 23.898801 -39.761731 -18.574811 -18.380563 -18.380485 test 18.524583 23.898802 -39.761599 -18.574686 -18.380353 -18.380336 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.499336 9.387578 9.994173 9.994857 12.684414 13.557409 test -1.499712 9.387127 9.994478 9.995589 12.686595 13.557291 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.894298 13.894954 14.398777 18.905326 23.414231 -39.667393 test 13.894719 13.895816 14.398537 18.904924 23.414237 -39.667265 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.671314 -18.36495 -18.364871 -1.140908 8.794434 9.649544 test -18.67119 -18.364739 -18.364722 -1.1413 8.794006 9.649974 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.650301 12.734202 13.605704 14.347575 14.348185 14.767214 test 9.651243 12.736373 13.605591 14.347878 14.34886 14.766985 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.279542 22.891247 -39.550514 -18.783347 -18.354826 -18.354747 test 19.279151 22.891257 -39.550392 -18.783224 -18.354615 -18.354598 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.743232 8.24368 9.33593 9.336752 12.770303 13.663584 test -0.743645 8.243271 9.336466 9.337873 12.77247 13.663477 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.72586 14.726439 15.184765 19.6041 22.361205 -39.426244 test 14.726067 14.726968 15.184547 19.603727 22.361217 -39.426128 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -18.896715 -18.343658 -18.343578 -0.348457 7.770596 9.073641 test -18.896593 -18.343446 -18.34343 -0.348893 7.770204 9.074259 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.074515 12.806503 13.727519 15.075259 15.075818 15.660485 test 9.075777 12.808665 13.727417 15.07539 15.076234 15.660281 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 19.863508 21.870688 -39.310534 -18.994922 -18.326344 -18.326264 test 19.863159 21.870701 -39.310424 -18.994799 -18.326133 -18.326117 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.003261 7.390901 8.855496 8.856412 12.904618 13.790377 test -0.003718 7.390522 8.856178 8.857783 12.906758 13.79028 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.425212 15.425757 16.153192 20.041633 21.452355 -39.22014 test 15.425284 15.426085 16.153003 20.041313 21.452368 -39.220035 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -19.07577 -18.321954 -18.321874 0.259423 7.112169 8.69084 test -19.075647 -18.321742 -18.321727 0.258949 7.111801 8.691575 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.691791 12.912222 13.844431 15.634621 15.635161 16.621696 test 8.693251 12.914365 13.844338 15.634646 15.635425 16.621522 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 20.114809 21.130621 -39.162987 -19.129826 -18.315703 -18.315622 test 20.114519 21.130635 -39.162884 -19.129704 -18.315491 -18.315477 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.422153 6.934772 8.600663 8.601631 12.924185 13.88531 test 0.421667 6.93441 8.601424 8.603138 12.926327 13.88522 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 15.785267 15.785804 16.970198 20.090326 20.929072 -39.143434 test 15.785264 15.786031 16.970034 20.09006 20.929086 -39.143332 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -19.146923 -18.314462 -18.31438 0.476769 6.877921 8.567022 test -19.146801 -18.31425 -18.314236 0.476279 6.877561 8.567793 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.567997 12.928598 13.898544 15.836998 15.837535 17.110538 test 8.569521 12.93074 13.898454 15.836985 15.837748 17.110379 Eigenvalue Eigenvalue Energy Force Force Force Force Force benchmark 20.07372 20.860114 -1421.33684772 0.0 0.0 0.0 0.0 0.0 test 20.073464 20.860127 -1421.33684672 0.0 0.0 0.0 0.0 0.0 Force FreeEnergy Identity_Diff Identity_Diff Ion Ion PS_Energy benchmark 0.0 -1421.3371177 0.0 0.0 1.0 1.0 -145.3025 test 0.0 -1421.33711805 0.0 0.0 1.0 1.0 -145.3025 PS_Energy Pseudo Pseudo Species Species Spin Spin Spin benchmark -1271.3835 C Sc C Sc 0.999391 1.23 -0.23 test -1271.3835 C Sc C Sc 0.999574 1.23 -0.23 Total Total d d f f k k k k k k benchmark 4.66 10.34 0.0 1.66 0.0 0.0 0.5 0.5 0.0 0.469 0.469 0.0 test 4.66 10.34 0.0 1.66 0.0 0.0 0.5 0.5 0.0 0.469 0.469 0.0 k k k k k k k k k k k benchmark 0.438 0.438 0.0 0.406 0.406 0.0 0.375 0.375 0.0 0.344 0.344 test 0.438 0.438 0.0 0.406 0.406 0.0 0.375 0.375 0.0 0.344 0.344 k k k k k k k k k k k benchmark 0.0 0.312 0.312 0.0 0.281 0.281 0.0 0.25 0.25 0.0 0.219 test 0.0 0.312 0.312 0.0 0.281 0.281 0.0 0.25 0.25 0.0 0.219 k k k k k k k k k k k benchmark 0.219 0.0 0.188 0.188 0.0 0.156 0.156 0.0 0.125 0.125 0.0 test 0.219 0.0 0.188 0.188 0.0 0.156 0.156 0.0 0.125 0.125 0.0 k k k k k k k k k k k benchmark 0.094 0.094 0.0 0.062 0.062 0.0 0.031 0.031 0.0 0.0 0.0 test 0.094 0.094 0.0 0.062 0.062 0.0 0.031 0.031 0.0 0.0 0.0 k k k k k k k k k k k benchmark 0.0 0.045 0.0 0.0 0.091 0.0 0.0 0.136 0.0 0.0 0.182 test 0.0 0.045 0.0 0.0 0.091 0.0 0.0 0.136 0.0 0.0 0.182 k k k k k k k k k k k benchmark 0.0 0.0 0.227 0.0 0.0 0.273 0.0 0.0 0.318 0.0 0.0 test 0.0 0.0 0.227 0.0 0.0 0.273 0.0 0.0 0.318 0.0 0.0 k k k k k k k k k k k benchmark 0.364 0.0 0.0 0.409 0.0 0.0 0.455 0.0 0.0 0.5 0.0 test 0.364 0.0 0.0 0.409 0.0 0.0 0.455 0.0 0.0 0.5 0.0 k k k k k k k k k k k benchmark 0.0 0.5 0.5 0.0 0.469 0.469 0.0 0.438 0.438 0.0 0.406 test 0.0 0.5 0.5 0.0 0.469 0.469 0.0 0.438 0.438 0.0 0.406 k k k k k k k k k k k benchmark 0.406 0.0 0.375 0.375 0.0 0.344 0.344 0.0 0.312 0.312 0.0 test 0.406 0.0 0.375 0.375 0.0 0.344 0.344 0.0 0.312 0.312 0.0 k k k k k k k k k k k benchmark 0.281 0.281 0.0 0.25 0.25 0.0 0.219 0.219 0.0 0.188 0.188 test 0.281 0.281 0.0 0.25 0.25 0.0 0.219 0.219 0.0 0.188 0.188 k k k k k k k k k k k benchmark 0.0 0.156 0.156 0.0 0.125 0.125 0.0 0.094 0.094 0.0 0.062 test 0.0 0.156 0.156 0.0 0.125 0.125 0.0 0.094 0.094 0.0 0.062 k k k k k k k k k k k benchmark 0.062 0.0 0.031 0.031 0.0 0.0 0.0 0.0 0.045 0.0 0.0 test 0.062 0.0 0.031 0.031 0.0 0.0 0.0 0.0 0.045 0.0 0.0 k k k k k k k k k k k benchmark 0.091 0.0 0.0 0.136 0.0 0.0 0.182 0.0 0.0 0.227 0.0 test 0.091 0.0 0.0 0.136 0.0 0.0 0.182 0.0 0.0 0.227 0.0 k k k k k k k k k k k benchmark 0.0 0.273 0.0 0.0 0.318 0.0 0.0 0.364 0.0 0.0 0.409 test 0.0 0.273 0.0 0.0 0.318 0.0 0.0 0.364 0.0 0.0 0.409 k k k k k k k k p p s s benchmark 0.0 0.0 0.455 0.0 0.0 0.5 0.0 0.0 3.2 6.52 1.47 2.16 test 0.0 0.0 0.455 0.0 0.0 0.5 0.0 0.0 3.2 6.52 1.47 2.16 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HF.param .param) 2> test.err.141216.inp=Si-HF.param >&2 && mv $(basename Si-HF.param .param).castep test.out.141216.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -14.818805 -11.239401 -4.222074 -4.045752 7.548015 test 0.0 0.0 -14.818729 -11.239439 -4.221982 -4.04571 7.547992 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.904895 9.251795 13.782189 18.170872 -16.248788 -8.747283 test 8.904919 9.251924 13.782181 18.170834 -16.248736 -8.747316 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -3.958331 -3.768967 7.856571 9.16272 9.496501 14.109309 test -3.958239 -3.768936 7.85656 9.162736 9.496616 14.10931 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 14.650467 -17.706388 -4.327095 -3.065323 -2.840602 8.239164 test 14.650545 -17.706361 -4.327101 -3.065243 -2.840749 8.23911 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 8.648664 8.846175 11.815515 13.467986 -18.122863 -2.141118 test 8.648892 8.846292 11.815483 13.468008 -18.122836 -2.141151 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.869673 -0.374735 7.329301 7.478029 7.609614 9.806744 test -1.869935 -0.374757 7.329112 7.47855 7.609821 9.806762 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 13.956606 -17.563647 -4.038677 -3.493098 -2.347995 6.326516 test 13.95655 -17.563622 -4.039002 -3.493171 -2.347612 6.326348 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.845414 9.945017 10.116608 13.083396 -15.603308 -8.305502 test 9.845692 9.945046 10.116701 13.083398 -15.603304 -8.305656 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -5.344731 -4.038335 5.110998 7.076597 13.772489 13.791634 test -5.344699 -4.038029 5.110888 7.076608 13.772705 13.791619 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 16.845409 -12.373947 -12.329046 -6.022318 -4.682217 4.910592 test 16.845379 -12.373988 -12.329093 -6.022253 -4.68195 4.910584 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force benchmark 5.796703 17.421789 17.429423 18.628388 -208.74307576 0.0 0.0 test 5.796623 17.421995 17.429434 18.628399 -208.74307329 -0.0 0.0 Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si Species Total Total d d f f k k k k k benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 k k k k k k k k k k k benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 k k k k k p p s s benchmark 0.0 0.333 0.5 0.0 0.5 2.72 2.72 1.28 1.28 test 0.0 0.333 0.5 0.0 0.5 2.72 2.72 1.28 1.28 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBE0-spin.param .param) 2> test.err.141216.inp=Si-PBE0-spin.param >&2 && mv $(basename Si-PBE0-spin.param .param).castep test.out.141216.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.000277 0.0 0.0 -10.687743 -7.870018 -1.888272 -1.854622 test 0.000352 0.0 0.0 -10.687743 -7.870002 -1.888294 -1.854604 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.361771 4.832917 4.953107 9.366793 13.141818 -13.18964 test 3.361796 4.832952 4.953114 9.366799 13.141846 -13.189631 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -0.399954 -0.337944 0.088695 3.802899 3.834529 3.876164 test -0.39997 -0.337934 0.088723 3.80289 3.834544 3.876182 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.195831 9.822009 -8.764423 -8.678198 -3.616896 -3.240494 test 5.195858 9.822024 -8.764395 -8.678208 -3.61688 -3.240496 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 1.996767 2.176581 11.895723 11.930044 13.728257 -10.687763 test 1.996767 2.176608 11.895731 11.930063 13.728268 -10.687743 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -7.870008 -1.888288 -1.854649 3.3618 4.832938 4.953127 test -7.870002 -1.888294 -1.854604 3.361796 4.832953 4.953114 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.366845 13.141864 -13.18964 -0.39998 -0.337996 0.088723 test 9.366799 13.141843 -13.189631 -0.399971 -0.337934 0.088723 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 3.802889 3.834524 3.876175 5.195847 9.822062 -8.764433 test 3.80289 3.834545 3.87618 5.195857 9.822023 -8.764395 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -8.678203 -3.616914 -3.240504 1.996799 2.176614 11.895731 test -8.678208 -3.616881 -3.240496 1.996767 2.176609 11.895732 Eigenvalue Eigenvalue Energy Force Force Force Force Force benchmark 11.930036 13.728417 -215.22337822 0.0 0.0 0.0 0.0 0.0 test 11.930062 13.728423 -215.22337766 0.0 0.0 0.0 0.0 0.0 Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 Spin Total Total d d f f k k k k k k k k k benchmark -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 test -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 k k k k k k k k k p p s s benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HSE.param .param) 2> test.err.141216.inp=Si-HSE.param >&2 && mv $(basename Si-HSE.param .param).castep test.out.141216.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. Passed. Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.0 0.0 -10.126173 -7.283029 -1.312338 -1.282721 2.943071 test 0.0 0.0 -10.126218 -7.283075 -1.312499 -1.282636 2.943059 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.407108 4.52074 8.99462 12.763557 -11.199191 -5.41662 test 4.407222 4.520646 8.994537 12.76352 -11.199231 -5.416664 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark -1.090194 -1.057145 3.216911 4.587628 4.700708 9.128535 test -1.090351 -1.057062 3.216893 4.587731 4.700612 9.128478 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.723226 -12.321694 -2.109622 -0.444101 -0.401506 3.560223 test 9.723238 -12.321731 -2.109653 -0.444259 -0.401428 3.560195 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 4.190683 4.267933 6.844021 8.752591 -12.627521 0.10039 test 4.19075 4.267858 6.843974 8.752571 -12.627557 0.100234 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 0.155747 0.50549 3.445779 3.500979 3.575356 4.82809 test 0.155824 0.505457 3.44586 3.500921 3.57531 4.828031 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 9.469983 -12.2138 -1.847841 -1.164235 -0.910145 2.658255 test 9.469933 -12.213837 -1.847847 -1.164179 -0.910242 2.658258 Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue benchmark 5.