* (WIP) Minor improvement + documentation.

master
Wirawan Purwanto 4 months ago
parent 5edd528511
commit c4601a5a30
  1. 12
      turing/calculations/qe/qe-6.3

@ -1,4 +1,14 @@
#!/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 quantum-espresso/6.3
@ -8,7 +18,7 @@ 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"
echo "Example: $name 4 model.in results.out"
exit -1
fi

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