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General

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software. It provides scalable performance from a single processor workstation to a high performance parallel computer. DL_POLY_4 offers fully parallel I/O as well as a NetCDF alternative to the default ASCII trajectory file.

There is a mailing list here.

License limitations

DL_POLY is now open source and it does not require registration. A new module dl_poly4/5.1.0 is already installed under StdEnv/2023 and it is accessible for all users. However, if you would like to use the previous versions (dl_poly4/4.10.0 and/or dl_poly4/4.08), you should contact support and ask to be added to the POSIX group that controls access to DL_POLY4. There is no need to register on DL_POLY website.

Modules

To see which versions of DL_POLY are installed on our systems, run module spider dl_poly4. See Using modules for more about module subcommands.

To load the version 5.x, use:

module load StdEnv/2023  intel/2023.2.1  openmpi/4.1.5 dl_poly4/5.1.0

To load the previous version 4.10.0, use:

module load StdEnv/2023 intel/2020.1.217  openmpi/4.0.3 dl_poly4/4.10.0

Note

This version requires you to be added to a POSIX group as explained above in License limitations.

We do not currently provide a module for the Java GUI interface.

Scripts and examples

The input files shown below (CONTROL and FIELD) were taken from example TEST01 that can be downloaded from the page of DL_POLY examples.

To start a simulation, one must have at least three files:

  • CONFIG: simulation box (atomic coordinates)
  • FIELD: force field parameters
  • CONTROL: simulation parameters (time step, number of MD steps, simulation ensemble, ...etc.)
SODIUM CHLORIDE WITH (27000 IONS)

restart scale
temperature           500.0
equilibration steps   20
steps                 20
timestep              0.001

cutoff                12.0
rvdw                  12.0
ewald precision       1d-6

ensemble nvt berendsen 0.01

print every           2
stats every           2
collect
job time              100
close time            10

finish

SODIUM CHLORIDE WITH EWALD SUM (27000 IONS)
units internal
molecular types 1
SODIUM CHLORIDE
nummols 27
atoms 1000
Na+          22.9898         1.0  500
Cl-           35.453        -1.0  500
finish
vdw    3
Na+     Na+     bhm      2544.35      3.1545      2.3400   1.0117e+4   4.8177e+3
Na+     Cl-     bhm      2035.48      3.1545      2.7550   6.7448e+4   8.3708e+4
Cl-     Cl-     bhm      1526.61      3.1545      3.1700   6.9857e+5   1.4032e+6
close

#!/bin/bash

#SBATCH --account=def-someuser
#SBATCH --ntasks=1
#SBATCH --mem-per-cpu=2500M      # memory; default unit is megabytes.
#SBATCH --time=0-00:30           # time (DD-HH:MM).

# Load the module:

module load StdEnv/2023
module load intel/2023.2.1  openmpi/4.1.5 dl_poly4/5.1.0

echo "Starting run at: `date`"

dlp_exec=DLPOLY.Z

${dlp_exec}

echo "Program finished with exit code $? at: `date`"

#!/bin/bash

#SBATCH --account=def-someuser
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem-per-cpu=2500M      # memory; default unit is megabytes.
#SBATCH --time=0-00:30           # time (DD-HH:MM).

# Load the module:

module load StdEnv/2023
module load intel/2023.2.1  openmpi/4.1.5 dl_poly4/5.1.0

echo "Starting run at: `date`"

dlp_exec=DLPOLY.Z

srun ${dlp_exec}

echo "Program finished with exit code $? at: `date`"

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