Ready, get set, go

This page tells you how to set DL_POLY up and running.

How to obtain DL_POLY

  • DL_POLY – molecular dynamics simulations (version 5.0.0 and above).

  • DL_POLY User Manual (PDF) - Version 5.0.0, February 2021.

To be able to use the latest version of DL_POLY you first need to clone its GitLab repository using one of the following commands:

$: git clone git@gitlab.com:ccp5/dl-poly.git
$: git clone https://gitlab.com/ccp5/dl-poly.git

or use the ‘Code’ button in the above-linked webpage to download the current version of its source code as a zipped folder (in .zip, .tar.gz or similar formats) and unpack it. We also strongly recommend registering here, so you can gain access to mailing lists for DL_POLY and CCP5.

Building DL_POLY requires cmake and a Fortran compiler, and ideally an implementation of MPI to run DL_POLY on more than one core, e.g. if you want to run DL_POLY on a high performance computing (HPC) platform. Full details are available here, but to summarise - load in these (or similar) modules if required:

$: module load cmake gcc7 openmpi-gcc7

and then invoke the following commands to build, compile and install DL_POLY:

$: cmake -S dl-poly -Bbuild-mpi-pure -DCMAKE_BUILD_TYPE=Release
$: cmake --build build-mpi-pure
$: cmake --install build-mpi-pure

If you do not have access to MPI, you can build a serial (one-core) version of DL_POLY with the following:

$: cmake -S dl-poly -Bbuild-serial -DCMAKE_BUILD_TYPE=Release -DWITH_MPI=OFF
$: cmake --build build-serial
$: cmake --install build-serial

Succesful compilation leads to the creation of the dl_poly executable (DLPOLY.Z), which can be found in dl-poly/build-mpi/bin/ (or dl-poly/build-serial/bin/).

TIP

Copy the executable DLPOLY.Z to the directory from where you will run simulations e.g.:

$ cd DL_POLY_SIMULATION
$ cp dl-poly/build-mpi/bin/DLPOLY.Z .

Continuation runs of simulations

When you need to re-run a simulation, make a ‘copy script’ using a text editor that can be used to quickly copy the CONFIG, REVCON and REVIVE files as shown below (in the same order):

$: emacs copy.sh  # this creates a new script file using the emacs text editor (substitute 'emacs' with your favourite editor)

#!/bin/bash

# a simple script file to copy DL_POLY results files to enable a continuation re-run of a simulation

cp CONFIG CONFIG.OLD
cp REVCON CONFIG
cp REVIVE REVOLD


#Renaming the CONTROL file too enables you to retrieve simulation details at a later point if necessary
# -remember to re-number according to the number of the simulation re-run (here it's 'CONTROL0 for the initial simulation for example)

mv CONTROL CONTROL0

Then ensure the script is executable:

$: chmod +x dlpoly_script.sh

and to run it:

$: ./copy.sh