NWChem
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. More information can be found here .
Available containers
| Name | sha256 | mpi | labels | descripion |
|---|---|---|---|---|
| Singularity.NWChem-7.0.2-intel-2021b.localimage.sif | f15d5a4f567b9f8464b40c50cebd2e11076c54561a26349d14cccff6727a281f | IntelMPI 2021b | pmi2 | benchmark |
Running the container
Example invocation of NWChem benchmark
# Note: $PLCR is base path of container repository and $CONT is the container filename
export I_MPI_PMI_LIBRARY=$PLCR/local/pmi2/libpmi2.so
cd $TMPDIR
wget -q 'https://nwchemgit.github.io/c240_631gs.nw'
sed -i 's+scratch_dir /scratch+scratch_dir '$TMPDIR'+' c240_631gs.nw
time srun --mpi=pmi2 --cpu-bind=cores singularity -s run -B $TMPDIR -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT nwchem c240_631gs.nw