DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.
DL_POLY 4.08 can be activated using the module file:
module load apps/dl_poly/4.08/gcc-6.2-openmpi-2.1.1
The DL_POLY executable is
DLPOLY.Z. Three DL_POLY input files
FIELD are required in the directory where you run your job.
Users are encouraged to write their own batch submission scripts. The following is an example batch submission script,
my_job.sh, to run
DLPOLY.Z and which is submitted to the queue by typing
#!/bin/bash #$ -cwd #$ -l h_rt=00:30:00 #$ -l rmem=2G #$ -pe mpi 8 module load apps/dl_poly/4.08/gcc-6.2-openmpi-2.1.1 mpirun DLPOLY.Z
The script requests 8 cores using the MPI parallel environment
mpi with a runtime of 30 mins and 2 GB of real memory per core.
Note: If your
OUTPUT file appears truncated when running a DL_POLY job using MPI, then add the
l_scr keyword to your
CONTROL file to place the output in the standard output file (see section 5.2.5 Parallel I/O in the user manual).
During compilation DL_POLY 4.08 was optionally interfaced with the PLUMED 2.3.2 library.
The installation of DL_POLY 4.08 was tested using TEST 28 (see the above installation script and ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/DATA/ for details).