NWChem 5.1.1
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 Molecular Sciences Software 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.
Licensing Terms and Conditions
NWChem is available free of charge, subject to the terms and conditions of the EMSL Software User Agreement (ref. to NWChem Homepage for details)
Setup
You should use the module command to load the proper environment as follows:
module load nwchem
You can either type this command every time you intend to use NWChem within a new session, or you can automatically load it by including it in your .profile or .login script.
If this is your first time running NWChem on Rosa you will need to make the following symlink to access the built-in basis sets and molecular fragments:
ln -s $NWCHEM_BASE/data/.nwchemrc ~/.nwchemrc
How to Run NWChem on the CRAY XT5
Job script using PBS (remember to load the nwchem module first):
#!/bin/bash
#PBS -l mppwidth=128
#PBS -l walltime=00:30:00
#PBS -e test128.sterr
#PBS -o test128.stout
#PBS -V
cd $PBS_O_WORKDIR
aprun -n 128 nwchem input.nw > input.out