Tinker-HP
Tinker-HP is a CPUs based, multi-precision, MPI massively parallel package dedicated to long polarizable molecular dynamics simulations and to polarizable QM/MM. More information can be found here
Available containers
| Name | sha256 | mpi | labels | descripion |
|---|---|---|---|---|
| Singularity.Tinker-HP-1.2-intel-2021b.localimage.sif | 1f74627dbc6f01d64959b12585e8ef38cadd38810f929ddeb6a31258ba7b8100 | IntelMPI 2021b | pmi2 | benchmark |
Running the container
Example invocation of Tinker-HP benchmark
# Note: $PLCR is base path of container repository
export I_MPI_PMI_LIBRARY=$PLCR/local/pmi2/libpmi2.so
cd $TMPDIR
git clone https://github.com/TinkerTools/tinker-hp.git
cd tinker-hp/v1.2/example
cp -r ../params .
sed -i 's|../params|params|g' *.key
srun --mpi=pmi2 --cpu-bind=cores singularity -s run -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT dynamic dhfr2 -k dhfr2.key 1000 2.0 1.0 2 300.0
RC=$?