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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.

LAMMPS (as it is installed at CSE) requires the following libraries and software:

• Pathscale compiler
• Open MPI

We try to support a recent version. Here are the versions that we currently have installed and tested:

• NWChem-4.7
• NWChem-5.1

To load NWChem you must first load all the prerequisite modules, then load the NWChem module. This should go in your submission script:

module load compilers/pathscale-3.2 mpi/openmpi-1.2.6-pathscale-3.2 md/nwchem-5.1

You should put this command in your submit script. Here is an example:

#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
 
module load compilers/pathscale-3.2 mpi/openmpi-1.2.6-pathscale-3.2 md/nwchem-5.1
 
mpirun nwchem ...

To submit the job you should use the gaussian-specific parallel environment called “linda”:

$ qsub -pe linda 4 /path/to/submit/script

We built NWChem with Pathscale-3.2 and OpenMPI, so to build:

module load compilers/pathscale-3.2 mpi/openmpi-1.2.6-pathscale-3.2 md/nwchem-5.1
export NWCHEM_TOP=/opt/src/nwchem-5.1
export USE_MPI=y
export USE_MPIF=y
export LIBMPI="-L $MPIHOME/lib64 -lmpi -lopen-rte -lopen-pal -lmpi_f90 -lmpi_f77"
export MPI_INCLUDE=$MPIHOME/include
export LARGE_FILES
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export FC=pathf90
export CC=pathcc
make CC=pathcc FC=pathf90
# module load nwchem-5.1 defines NWCHEM
# for some unfathomable reason nwchem doesn't include a make install
mkdir $NWCHEM
mkdir $NWCHEM/bin
mkdir $NWCHEM/data
cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem  $NWCHEM/bin
cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/depend.x  $NWCHEM/bin
cd $NWCHEM_TOP/src/basis 
cp -r libraries $NWCHEM/data/
cd $NWCHEM_TOP/src/
cp -r data $NWCHEM
cd $NWCHEM_TOP/src/nwpw/libraryps
cp -r pspw_default  $NWCHEM/data/
cp -r paw_default/  $NWCHEM/data/
cp -r TM  $NWCHEM/data/
cp -r HGH_LDA  $NWCHEM/data/