QuantumESPRESSO
QuantumESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. More information can be found here
Available containers
| Name | sha256 | mpi | labels | descripion |
|---|---|---|---|---|
| Singularity.Quantum-ESPRESSO-7.0-intel-2021a.localimage.sif | f170417db02844b5cd7816a702b40509c851f6ea33511d63400fe0039874b06b | IntelMPI 2021a | pmi2 | benchmark |
Running the container
Example invocation of QuantumESPRESSO 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://raw.githubusercontent.com/QEF/benchmarks/master/AUSURF112/Au.pbe-nd-van.UPF
wget -q https://raw.githubusercontent.com/QEF/benchmarks/master/AUSURF112/ausurf.in
srun --mpi=pmi2 --cpu-bind=cores singularity -s run -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT pw.x -i ausurf.in