Attention

The ShARC HPC cluster was decommissioned on the 30th of November 2023 at 17:00. It is no longer possible for users to access that cluster.

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)