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DL_POLY_CLASSIC

DL_POLY_CLASSIC is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.

Usage

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 CONFIG, CONTROL and FIELD are required in the directory where you run your job.

Batch usage

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 qsub my_job.sh.

#!/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.

Installation notes

DL_POLY_CLASSIC 1.9 can be installed using the install_dl_poly_classic.sh script; the module file is gcc-6.2-openmpi-2.1.1.

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)