Siesta
Siesta is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. For more information please visit here
Available containers
| Name | sha256 | mpi | labels | descripion |
|---|---|---|---|---|
| Singularity.Siesta-4.1.5-foss-2021a.localimage.sif | a3e885bfa1473a35fd26732565b6d248be5d5d330828b7723af230a7ee1eb08e | OpenMPI 4.1.1 | pmix | benchmark |
Running the container
Example invocation of Siesta 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://gitlab.com/siesta-project/siesta/-/raw/master/Tests/32_h2o/32_h2o.fdf'
wget 'https://gitlab.com/siesta-project/siesta/-/raw/master/Tests/Pseudos/H_lyp.psf'
wget 'https://gitlab.com/siesta-project/siesta/-/raw/master/Tests/Pseudos/O_lyp.psf'
sed -i 's/DM\.UseSaveDM/DM\.UseSaveDM\nMD.TypeOfRun CG\nMD.Steps 10\n/' 32_h2o.fdf
sed -i 's/DM\.Tolerance 1.d-4//DM\.Tolerance 1.d-8/' 32_h2o.fdf
sed -i 's/%Block PAO.Basis/PAO.BasisSize TZ2P\n%Block PAO.Basis/' 32_h2o.fdf
srun --mpi=pmix --cpu-bind=cores singularity -s run -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT siesta 32_h2o.fdf