nwchem
Table of Content
Versions and Availability
About the Software
High-performance computational chemistry software
Usage
For clusters using softenv, you will need to add the keys to your software environment for
both NWChem, and the MPI library used with it. For instance, if
you use +nwchem-6.1-intel-11.1-mvapich-1.1, make sure
you also include +mvapich-1.1-intel-11.1 in your
.soft file.
▶ Open Example?
#!/bin/sh
#
#PBS -A <your allocation>
#PBS -q checkpt
#PBS -M <your email>
#PBS -l nodes=1:ppn=8
#PBS -l walltime=HH:MM:SS
#PBS -V
#PBS -o <standard output filename>
#PBS -e <standard error filename>
#PBS -N NAME
export EXEC=nwchem
export EXEC_DIR=/usr/local/packages/nwchem/6.1/intel-11.1-mvapich-1.1/bin/LINUX64
export WORK_DIR=$PBS_O_WORKDIR
export INPUT=$WORK_DIR/h2o.nw
export OUTPUT=$WORK_DIR/h2o.nwo
export NPROCS=`wc -l $PBS_NODEFILE |gawk '//{print $1}'`
cd $WORK_DIR
mpirun -machinefile $PBS_NODEFILE -np $NPROCS $EXEC_DIR/$EXEC $INPUT > $OUTPUT
For clusters using module, you will need to load the module key to your software environment. For instance,
module load nwchem/6.3/INTEL-140-MVAPICH2-2.0, you will also need to create a ~/.nwchemrc file in
your home directory for nwchem to load the necessary environmental variables,
you can simply copy example nwchemrc file from nwchem installation directory(e.g.
/usr/local/packages/nwchem/6.3/INTEL-140-MVAPICH2-2.0/).
▶ Open Example?
#!/bin/sh
#
#PBS -A <your allocation>
#PBS -q checkpt
#PBS -M <your email>
#PBS -l nodes=1:ppn=20
#PBS -l walltime=HH:MM:SS
#PBS -V
#PBS -o <standard output filename>
#PBS -e <standard error filename>
#PBS -N NAME
export EXEC=nwchem
export EXEC_DIR=/usr/local/packages/nwchem/6.3/INTEL-140-MVAPICH2-2.0/bin
export WORK_DIR=$PBS_O_WORKDIR
export INPUT=$WORK_DIR/h2o.nw
export OUTPUT=$WORK_DIR/h2o.nwo
export NPROCS=`wc -l $PBS_NODEFILE |gawk '//{print $1}'`
cd $WORK_DIR
mpirun -machinefile $PBS_NODEFILE -np $NPROCS $EXEC_DIR/$EXEC $INPUT > $OUTPUT
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Last modified: September 10 2020 11:58:50.