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% module load siesta/4.1.5
% siesta
Siesta Version  : 4.1.5
Architecture    : unknown
Compiler version: ifort (IFORT) 19.0.0.117 20180804
Compiler flags  : mpifort -O2 -fPIC -fp-model source -qopenmp -I/apps/netcdf-fortran/4.5.3/include/
PP flags        : -DFC_HAVE_ABORT -DMPI -qopenmp -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__METIIS -DSIESTA__ELPA -I/apps/elpa/2020.11.001/avx2/include/elpa-2020.11.001/modules -DSIESTA__DIAG_2STAGE
Libraries       : libsiestaLAPACK.a libsiestaBLAS.a libfdict.a libncdf.a  -qopenmp -mkl=paralleel -i8 -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_sequential -lmkl_blas95_lp64 -L/apps/netcdf-c/4.7.4/lib/ -L/apps/netcdf-fortran/4.5.3/lib/ -L/apps/hdf5/1.12.0/lib/ -lnetcdff -lnetcdf  -lhdf5_fortran -lhdf5 -lz -L/apps/metis/5.1.0/lib/ -lmetis -L/apps/elpa/2020.11.001/avx2/lib/ -lelpa
PARALLEL version
NetCDF-4 support
NetCDF-4 MPI-IO support
METIS ordering support
...

#$ -N siesta-parallel
#$ -q p28.q
#$ -pe *mpi 16
#$ -cwd

module load siesta/4.1.5

export OMP_NUM_THREADS=4

mpirun --bind-to socket -hostfile $TMPDIR/machines -np 4 siesta < fe.fdf > fe.out