ABINIT
ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. More information can be found here
Available containers
| Name | sha256 | mpi | labels | descripion |
|---|---|---|---|---|
| Singularity.ABINIT-9.6.2-intel-2021b.localimage.sif | 63726c211760a7dc41cee7e5d30ac48f8f1c61c9c78337b56e194b35b4e3ebf1 | IntelMPI 2021b | pmi2 | benchmark |
Running the container
Example invocation of ABINIT 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 https://www.abinit.org/sites/default/files/packages/abinit-9.6.2.tar.gz
tar xf abinit-9.6.2.tar.gz
export ABI_PSPDIR=/host_pwd/abinit-9.6.2/tests/Psps_for_tests
srun --mpi=pmi2 --cpu-bind=cores singularity -s run -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT abinit abinit-9.6.2/tests/v67mbpt/Input/t01.abi