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parallel, serial, 5.0_serial, 4.4_parallel, 4.4_serial
Wednesday, June 13, 2018
Q-Chem is a comprehensive ab initio quantum chemistry package. Its capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods.
The QChem module is available on the Itasca and Cascade clusters.
The following example demonstrates how to run Q-Chem with 16 MPI processes:
#PBS -l walltime=01:00:00,mem=21gb,nodes=2:ppn=8
#PBS -m abe
module load qchem/4.1_parallel
# Uncomment these lines to get 1 proc per node (the ppn=8 must
# remain above)
#cat $PBS_NODEFILE | sort -u > $PBS_O_WORKDIR/machinefile
NN=`cat $PBS_NODEFILE | wc -l`
echo "Launching job for NN=$NN processes"
# Sample input files are available with each module
cp /soft/qchem/3.2_parallel/samples/DFT_glutamine.in .
qchem -pbs -np $NN $PBS_O_WORKDIR/DFT_glutamine.in \