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https://github.com/nwchemgit/nwchem.git
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23 lines
579 B
Bash
23 lines
579 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=2: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 precision/i8
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module load portland
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module load hpmpi
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module load acml
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module load moab
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module load python
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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="mpirun -srun -n 8 -N 2 --ntasks-per-node=4"
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./doNightlyTests.mpi
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