Index of /examples/chemistry/nwchem/qmd

[ICO]NameLast modifiedSizeDescription
[PARENTDIR]Parent Directory   -  
[ ]3carbo.nw 2016-10-25 12:47 1.4K 
[TXT]3carbo_dft.nw 2016-10-25 12:47 1.4K 
[ ]h2o_scf.nw 2016-10-25 12:47 401  
[TXT]job.script 2016-10-26 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.