The HECToR Service is now closed and has been superceded by ARCHER.


Licensing and Access

DL_POLY is licensed, however every user on HECToR has access to the globally installed binaries. Academic users that wish to have access to the source code need to apply for a free licence at

Useful links


To run DL_POLY you need to add the correct module to your environment. The default version of DL_POLY on HECToR is currently 4.01 so

module add dlpoly

will give you access to DL_POLY 4.01.

Other versions of DL_POLY can be accessed by loading the appropriate modules. For example, to load DL_POLY 3.09 you would use

module add dlpoly/3.09

The modules add the executables DLPOLY.Z (for DL_POLY 4.x), DLPOLY.Y(for DL_POLY 3.x) or DL_POLY.X (for DL_POLY 2.x) to your $PATH.

Example PBS Job Submission Scripts

The DL_POLY job should be run from the directory in which the input files are stored. An example DL_POLY 4 job submission script is shown below.

#!/bin/bash --login
#PBS -N dlpoly_job
#PBS -l mppwidth=4096
#PBS -l mppnppn=32
#PBS -l walltime=01:00:00
# Replace this with your account
#PBS -A budget

module add dlpoly

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)

# Set the number of threads to 1
#   This prevents any system libraries from automatically 
#   using threading.

aprun -n 4096 -N 32 DLPOLY.Z


First you will need to switch to the PGI programming environment with the command:

module swap PrgEnv-cray PrgEnv-pgi

If not already present, add the following target to the Makefile in the DL_POLY directory:

        $(MAKE) LD="ftn -o" \
        LDFLAGS="-Mipa=fast,inline" \
        FC="ftn -c" \
        FCFLAGS="-fastsse -O3 -Mipa=fast,inline" \

Then type

make hector

from inside the DL_POLY directory. This will create an executable called, DLPOLY.Z (for version 4.x), DLPOLY.Y (for version 3.x) or DLPOLY.X (for version 2.x).