DL_POLY
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 http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/index.shtml.
Useful links
Running
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) cd $PBS_O_WORKDIR # Set the number of threads to 1 # This prevents any system libraries from automatically # using threading. export OMP_NUM_THREADS=1 aprun -n 4096 -N 32 DLPOLY.Z
Compiling
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:
hector:
$(MAKE) LD="ftn -o" \
LDFLAGS="-Mipa=fast,inline" \
FC="ftn -c" \
FCFLAGS="-fastsse -O3 -Mipa=fast,inline" \
EX=$(EX) BINROOT=$(BINROOT) $(TYPE)
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).
