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DL_POLY Classic

DL POLY Classic (originally based off DL_POLY 2) is a general purpose classical molecular dynamics simulation software designed to facilitate simulations of macromolecules, polymers, ionic systems and solutions.

DL_POLY Classic is available as a module on Apocrita.

Usage

To run the latest installed version of DL_POLY Classic, simply load the module:

module load dl_poly-classic

Project Directory

Please ensure that you are within your project directory and the CONTROL, CONFIG and FIELD files are present before attempting to run a job, otherwise DL_POLY Classic will not run.

Example jobs

Serial job

This is an example of a DL_POLY Classic job using 1 core an 1GB of memory:

#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 1
#$ -l h_rt=1:0:0
#$ -l h_vmem=1G

module load dl_poly-classic

cd /path/to/project_directory
DLPOLY.X

Parallel job

This is an example of a DL_POLY Classic job using 48 cores across two sdv nodes:

#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe parallel 48
#$ -l h_rt=1:0:0
#$ -l infiniband=sdv-i

module load dl_poly-classic

cd /path/to/project_directory
mpirun -np ${NSLOTS} DLPOLY.X

References