NWCHEM 6.0 and 6.1

The NWCHEM home page is at http://www.nwchem-sw.org/ .

If you are using NWCHEM, please cite the following reference when publishing results:

M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)

NWCHEM 6.0 and 6.1 have been compiled using the default environment. To use nwchem-6.1, proceed as follows.

• 28/2/2012 - Note: NWCHEM has been re-compiled to use the Intel MPI and MKL libraries.

-bash-3.2$ module purge
-bash-3.2$ module load nwchem/6.1
-bash-3.2$ module list
Currently Loaded Modulefiles:
  1) intel/mpi/4.0.1   2) intel/mkl/10.2        3) nwchem/6.1

A very simple job script might look as follows.

#BSUB -J NWCHEM
#BSUB -o stdout.%J.txt
#BSUB -e stderr.%J.txt
#BSUB -R "span[ptile=12]"
#BSUB -n 12

cd $LS_SUBCWD

#Load modules
source /etc/profile.d/modules.sh
module load nwchem/6.1

export myexe="nwchem"
export myargs="test_case.nw"

# initialise processes
mpdboot.impi.py

# execute NWCHEM
mpiexec -np 8 -env I_MPI_DAPL_PROVIDER ofa-v2-ib0 -env I_MPI_FABRICS shm:dapl $myexe $myargs

# clean up
mpdallexit