dl_poly¶
Note
SCARF is migrating to the SLURM batch system, instructions on this page which refer to LSF commands, parameters or configuration do not apply to SLURM. Please see our SLURM page for more information.
RHEL7 Modules:
Description for dl_poly:
This desciption of DL_POLY comes from the DL_POLY web site.
“DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.
Currently, only one version of the DL_POLY software is available under an STFC licence, DL_POLY_4, and with support provisioned to the UK’s academia only. The former DL_POLY_2 version (authored by W. Smith, T.R. Forester and I.T. Todorov) is now transformed into DL_POLY_CLASSIC (link opens in a new window) and available as open source under the BSD (link opens in a new window) at CCPForge (link opens in a new window).”
Running dl_poly:
DL_POLY is run on the command line using an LSF job submission script eg:
#!/bin/bash
#SBATCH -n 4
#SBATCH -o %j.o
#SBATCH -e %j.e
#SBATCH -t 60:00:00
#SBATCH --exclusive
#SBATCH -J MyJobName
cd mydlpolydir
# Load DL_POLY4 module
module load dl_poly/4.07-intel-17.0.2
#
# Submit the DL_POLY4 job using mpirun script
mpirun -srun DLPOLY.Z
Submit using:
[prompt]$ sbatch jcl
Where jcl is the name of the job submission script file from above.
To monitor your jobs progress use the normal LSF batch commands E.g.:
[prompt]$ squeue or
[prompt]$ squeue -l
Documentation for dl_poly:
There is DL_POLY tutorial that can be found on the dl_poly web site here : <http://www.ccp5.ac.uk/DL_POLY/TUTORIAL/index.html