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Code Block
titlesiesta.sge
#$ -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

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