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DL POLY: Difference between revisions
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→Scripts and examples
| Line 107: | Line 107: | ||
#!/bin/bash | #!/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 nixpkgs/16.09 intel/2018.3 openmpi/3.1.2 dl_poly4/4.08 | |||
echo "Starting run at: `date`" | |||
dlp_exec=DLPOLY.Z | |||
${dlp_exec} | |||
echo "Program finished with exit code $? at: `date`" | |||
}} | }} | ||
</tab> | </tab> | ||
<tab name="MPI job"> | <tab name="MPI job"> | ||
{{File | {{File | ||
| Line 117: | Line 132: | ||
#!/bin/bash | #!/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 nixpkgs/16.09 intel/2018.3 openmpi/3.1.2 dl_poly4/4.08 | |||
echo "Starting run at: `date`" | |||
dlp_exec=DLPOLY.Z | |||
srun ${dlp_exec} | |||
echo "Program finished with exit code $? at: `date`" | |||
}} | }} | ||
</tab> | </tab> | ||