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#!/bin/bash
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#$ -S /bin/bash
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#$ -N test
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#$ -q E5-2670deb64A,E5-2670deb64B,E5-2670deb64C
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#$ -pe mpi16_debian 16
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#$ -V
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#$ -cwd
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## Environement (SGE, VASP, MPI)
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source /usr/share/modules/init/bash
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module use /home/tjiang/modules/lmod
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module load dalton/2016-ompi
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#module load dalton/2016-ompi-with_yttrium
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#module load dalton/2016-omp
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DALTON_TMPDIR=/scratch/$USER/$JOB_ID/
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dalton -t $DALTON_TMPDIR -noappend -omp 16 -mb 16000 dalinp.dal moinp.mol