NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources.
NWChem has been developed by the High-performance Computational Chemistry group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.
Job Submission Example for 6.3
#!/bin/bash #PBS -N MyJobName #PBS -j oe #PBS -r n #PBS -A MyProjectCode #PBS -l nodes=1:ppn=24 #PBS -l walltime=00:10:00 module load molmodel nwchem/intel/6.3 cd $PBS_O_WORKDIR mpiexec nwchem MyINputFile > MyLogFile
Job Submission Example for 6.5
#!/bin/bash #PBS -N MyJobName #PBS -j oe #PBS -r n #PBS -A MyProjectCode #PBS -l nodes=1:ppn=24 #PBS -l walltime=00:10:00 module load molmodel nwchem/intel/6.5 cd $PBS_O_WORKDIR mpirun nwchem MyINputFile > MyLogFile
Before using NWChem you have to run the following commands:
cd module load molmodel nwchem/intel/6.3 lnk_nwchemrc
cd module load molmodel nwchem/intel/6.5 lnk_nwchemrc
which will create a necessary configuration file under your home directory: ~/.nwchemrc . It is sufficient to do this once unless the configuration file needs to be updated.
Further information can be obtained at http://www.nwchem-sw.org/index.php/Main_Page.