Polyrate 17: Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics. Gaussrate 17-B provides an interface between two other programs: Polyrate version 2017 and Gaussian 16 / 09. Note: Polyrate 17 and Gaussrate 17-B were compiled on ShARC to use the Reaction Path Variational Transition State Theory (RP-VTST) executables.
Polyrate 17 and Gaussrate 17-B can be activated using the module file:
module load apps/polyrate/17_20170808/gaussrate17-B/gcc-6.2-openmpi-2.1.1
The Polyrate/Gaussrate executable script is
shuttle. All the Polyrate 17 and Gaussrate 17-B executables are in
Users are encouraged to write their own batch submission scripts. The following is an example batch submission script,
my_job.sh, which is submitted to the queue by typing
#!/bin/bash #$ -cwd #$ -l h_rt=00:30:00 #$ -l rmem=2G #$ -pe smp 4 module load apps/polyrate/17_20170808/gaussrate17-B/gcc-6.2-openmpi-2.1.1 export GAUSS_SCRDIR=$TMPDIR export scratchdir=$TMPDIR ./ch5tr1.jc
The script requests 4 cores using the shared memory parallel environment
smp with a runtime of 30 mins and 2 GB of real memory per core. The Polyrate job control script is
ch5tr1.jc and is for the test run example ch5tr1.
Note: The Polyrate environment variables
gausspath are set in the module file.
The ch5tr1 test run, an example calculation using Gaussrate, is described in the documentation and the input files and job control script can be found at
Polyrate 17 and Gaussrate 17-B were installed using the
the module file is
Polyrate 17 and Gaussrate 17-B were compiled on ShARC to use the Reaction Path Variational Transition State Theory (RP-VTST) executables.
The Polyrate 17 and Gaussrate 17-B installation was tested by running a batch job using the
my_job.sh batch script, above, for the ch5tr1 test run.