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23 lines
601 B
Bash
23 lines
601 B
Bash
#!/usr/bin/env bash
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#MSUB -A mscfops
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#MSUB -l "walltime=8:00:00"
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#MSUB -l "nodes=1:ppn=8"
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#MSUB -m ae
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#MSUB -o doNightlyTests.out
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#MSUB -e doNightlyTests.err
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#MSUB -N doNightlyTests
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#
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source /etc/profile.d/modules.bash
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#source /home/scicons/bin/set_modulepath.sh
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module purge
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module load pnnl_env
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module load micsetup
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module load intel
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module load impi
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module load nwchem/6.3
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unset PYTHONHOME
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export NWCHEM_TOP=`pwd`/..
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bcastf $NWCHEM_TOP/bin/LINUX64/nwchem /scratch/nwchem
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export NONSTD_MPI=y
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export MPIRUN_PATH="srun --kill-on-bad-exit -n 8 -N 1 --ntasks-per-node=8 --mpi=pmi2"
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./doNightlyTests.mpi
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