ICHEC Software
Information about software packages installed on the ICHEC systems.
NWChem
Versions Installed
Stokes: 5.1.1
Description
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.
License
N/A.
Benchmarks
N/A.
Job Submission Example
#PBS -N MyJobName
#PBS -j oe
#PBS -r n
#PBS -A MyProjectCode
#PBS -l nodes=1:ppn=12
#PBS -l walltime=00:10:00
module load nwchem
cd $PBS_O_WORKDIR
mpiexec nwchem MyINputFile > MyLogFile
Additional Notes
If you plan to use the force field modules you have to create a file ~/.nwchemrc containing entries like
ffield amber
amber_1 /ichec/packages/nwchem/5.1/data/amber_s/
amber_2 /ichec/packages/nwchem/5.1/data/amber_q/
amber_3 /ichec/packages/nwchem/5.1/data/amber_x/
amber_4 /ichec/packages/nwchem/5.1/data/amber_u/
spce /ichec/packages/nwchem/5.1/data/solvents/spce.rst
charmm_s /ichec/packages/nwchem/5.1/data/charmm_s/
charmm_x /ichec/packages/nwchem/5.1/data/charmm_x/
Further information can be obtained at www.emsl.pnl.gov/docs/nwchem/nwchem.html.