CP2K
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. More information can be found here
Available containers
| Name | sha256 | mpi | labels | descripion |
|---|---|---|---|---|
| Singularity.CP2K-8.2-intel-2021a.localimage.sif | 87603c4e6f4319ecec6dc35b3b4ecbdff67ecb9c1ae5c19e316b784537c405a7 | IntelMPI 2021a | pmi2 | benchmark |
| Singularity.CP2K-9.1-intel-2021a.localimage.sif | 8c7a7d65cf79e87d475b9dd8b4d61d968781f0470e21fae07c4ff564999889fe | IntelMPI 2021a | pmi2 | benchmark |
Running the container
Example invocation of CP2K 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://github.com/cp2k/cp2k/archive/refs/tags/v8.2.0.tar.gz
tar xf v8.2.0.tar.gz cp2k-8.2.0/benchmarks/QS
cd cp2k-8.2.0/benchmarks/QS
srun --mpi=pmi2 --cpu-bind=cores singularity -s run -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT cp2k.popt H2O-256.inp