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34 lines
719 B
34 lines
719 B
#!/bin/bash -l
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#
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# QUANTUM ESPRESSO (PWSCF) SUBMISSION SCRIPT
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#
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# Author: ODU Research Computing Services
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#
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# Usage: g09slurm INPUT_FILE.com [OUTPUT_FILE.out] [START_TIME]
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MYSELF=$0
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MYNAME=$(basename "$MYSELF")
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module load openmpi/3.1.4
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module load quantum-espresso/6.3
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name=`basename $0`
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if [ $# -ne 3 ]; then
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echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]"
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echo
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echo "Example: $name 4 model.in results.out"
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exit -1
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fi
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#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so
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nohup /shared/apps/common/slurm/19-05-0-1-l46y/bin/salloc \
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--job-name=QE-SUB \
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--ntasks=$1 \
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--exclusive \
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srun -n $1 pw.x -i $2 > $3 &
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disown
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