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Usage of NWChem on JUROPA/HPC-FF

NWChem is available on JUROPA/HPC-FF and can be used by loading the corresponding module: module load nwchem .
The example given below is stored on JUROPA/HPC-FF in
/usr/local/NWChem/nwchem-6.0/Quickstep .
Copy the files to your home directory and launch the job by msub h2o_nwchem.job.

h2o_nwchem.job:
#!/bin/bash

#MSUB -N nwchem
#MSUB -l walltime=00:10:00
#MSUB -l nodes=1:ppn=8

### start of jobscript

cd ${PBS_O_WORKDIR}


module load nwchem

mpiexec -np 2 nwchem h2o.nw > h2o.out


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