NWChem

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle:

  • Biomolecules, nanostructures, and solid-state
  • From quantum to classical, and all combinations
  • Gaussian basis functions or plane-waves
  • Scaling from one to thousands of processors
  • Properties and relativity

Installed version

  • 6.6 (With OpenMPI and MKL)

NWChem works ONLY on cluster with SGE, i.e you can't use mesosaherd nor mesologin1

Using NWChem

SGE Example Script

nwchem.sge 
#!/bin/bash 
#----------------CHANGE-ONLY-HERE---------------------
#$ -pe mpi 32
#--------------^ (CPUs NUMBER)
 
#$ -q parallel.q
#-------^(queue to use)
#$ -N nwchem_example
#-------^ (JOB NAME)
 
 
#$ -o compute.$JOB_ID.out 
 
 
NWCHEM_SCRIPT=h3tr1
 
##We need to update scratch_dir
export SCRATCH_DIR=$TMPDIR 
 
#load  nwchem 
module load nwchem
 
mpirun -np $NSLOTS nwchem $NWCHEM_SCRIPT.nw > $NWCHEM_SCRIPT.out

Getting Started

http://www.nwchem-sw.org