0331ea6ed3
Signatures:
# -rwxr-xr-x 1 wpurwant users 520 2020-03-10 14:39:05 qe-6.3
# -rwxr-xr-x 1 wpurwant users 514 2020-03-10 14:29:54 qe-6.4
# -rwxr-xr-x 1 wpurwant users 531 2020-03-10 14:28:29 qe-6.4-intel
# bda38c3efc9bb0f83db351924e06da43 qe-6.3
# 2b2e9ec9c641dd60206776a5a80c75a3 qe-6.4
# 083455403fa47897c4d6e7ce6d591f9a qe-6.4-intel
# 8d29ad9caa756b55747e58a06c39aa59576a896b qe-6.3
# 1443cdb47e4340be1106d4e80ba3dc47717d9ca1 qe-6.4
# 1bf39ffc828cdc784658ea510fbda0602d34e237 qe-6.4-intel
25 lines
520 B
Bash
Executable File
25 lines
520 B
Bash
Executable File
#!/bin/bash -l
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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 data.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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