diff --git a/turing/calculations/qe/qe-6.3 b/turing/calculations/qe/qe-6.3 index 10d2b8c..0a66c74 100755 --- a/turing/calculations/qe/qe-6.3 +++ b/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