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 default 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¶
Here is an example job running on 1 core and 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¶
Here is an example job running on 96 cores across 2 ddy nodes with MPI:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe parallel 96
#$ -l infiniband=ddy-i
#$ -l h_rt=240:0:0
module load dl_poly-classic
cd /path/to/project_directory
mpirun -np ${NSLOTS} DLPOLY.X