DL_POLY_CLASSIC is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.
DL_POLY_CLASSIC 1.9 can be activated using the module file:
module load apps/dl_poly_classic/1.9/gcc-6.2-openmpi-2.1.1
The DL_POLY_CLASSIC executable is
DLPOLY.X. 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.X 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_classic/1.9/gcc-6.2-openmpi-2.1.1 mpirun DLPOLY.X
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_CLASSIC job using MPI, then add the
l_scr keyword to your
CONTROL file to place the output in the standard output file.
The installation of DL_POLY_CLASSIC was tested using TEST01 for DL_POLY_CLASSIC (https://ccpforge.cse.rl.ac.uk/gf/download/frsrelease/145/8489/TEST1.tar.gz)