Index of /examples/chemistry/nwchem/qmd

Icon  Name                    Last modified      Size  Description
[DIR] Parent Directory - [   ] 3carbo.nw 25-Oct-2016 12:47 1.4K [   ] 3carbo_dft.nw 25-Oct-2016 12:47 1.4K [   ] h2o_scf.nw 25-Oct-2016 12:47 401 [   ] job.script 26-Oct-2016 10:38 369

NWCHEM Example for MPI

To submit a job script on SCC,

scc1% qsub job.script

A typical job script job.script for running nwchem with MPI is as following,

#!/bin/bash -l

#$ -pe mpi_16_tasks_per_node 32   # Request two 16-core nodes.
#$ -l h_rt=12:00:00               # Request wall time in the format of hh:mm:ss.
#$ -N nwchem_test                 # Give a job name.

module load nwchem/6.6            # Load nwchem module.

mpirun -np $NSLOTS nwchem 3carbo.nw   # run nwchem for the input file 3carbo.nw using the requested CPU cores.