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* (WIP) Minor improvement + documentation.

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Wirawan Purwanto
2022-09-30 17:22:19 -04:00
parent 5edd528511
commit c4601a5a30
1 changed files with 11 additions and 1 deletions
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12
turing/calculations/qe/qe-6.3
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@@ -1,4 +1,14 @@
#!/bin/bash -l #!/bin/bash -l
#
# QUANTUM ESPRESSO (PWSCF) SUBMISSION SCRIPT
#
# Author: ODU Research Computing Services
#
# Usage: g09slurm INPUT_FILE.com [OUTPUT_FILE.out] [START_TIME]
MYSELF=$0
MYNAME=$(basename "$MYSELF")
module load openmpi/3.1.4 module load openmpi/3.1.4
module load quantum-espresso/6.3 module load quantum-espresso/6.3
@@ -8,7 +18,7 @@ name=`basename $0`
if [ $# -ne 3 ]; then if [ $# -ne 3 ]; then
echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]" echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]"
echo echo
echo "Example: $name 4 data.in results.out" echo "Example: $name 4 model.in results.out"
exit -1 exit -1
fi fi