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* Committed: Original user-invocable "qe-<VERSION>" from Wahab.

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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
This commit is contained in:
Wirawan Purwanto
2021-01-28 09:54:38 -05:00
parent e9597af157
commit 0331ea6ed3
3 changed files with 70 additions and 0 deletions
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24
turing/calculations/qe/qe-6.3 Executable file
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#!/bin/bash -l
module load openmpi/3.1.4
module load quantum-espresso/6.3
name=`basename $0`
if [ $# -ne 3 ]; then
echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]"
echo
echo "Example: $name 4 data.in results.out"
exit -1
fi
#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so
nohup /shared/apps/common/slurm/19-05-0-1-l46y/bin/salloc \
--job-name=QE-SUB \
--ntasks=$1 \
--exclusive \
srun -n $1 pw.x -i $2 > $3 &
disown

23
turing/calculations/qe/qe-6.4 Executable file
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#!/bin/bash -l
module load openmpi/3.1.4
module load quantum-espresso/6.4.1
name=`basename $0`
if [ $# -ne 3 ]; then
echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]"
echo
echo "Example: $name 4 data.in results.out"
exit -1
fi
#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so
nohup /shared/apps/common/slurm/current/bin/salloc \
--job-name=QE-SUB \
--ntasks=$1 \
--exclusive \
srun -n $1 pw.x -i $2 > $3 &
disown

23
turing/calculations/qe/qe-6.4-intel Executable file
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@@ -0,0 +1,23 @@
#!/bin/bash -l
module load intel/19 intel-mpi/2019.4.243
module load quantum-espresso/6.4.1
name=`basename $0`
if [ $# -ne 3 ]; then
echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]"
echo
echo "Example: $name 4 data.in results.out"
exit -1
fi
#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so
nohup /shared/apps/common/slurm/current/bin/salloc \
--job-name=QE-SUB \
--ntasks=$1 \
--exclusive \
srun -n $1 pw.x -i $2 > $3 &
disown