mirror of https://gitlab.com/QEF/q-e.git
37 lines
859 B
Bash
37 lines
859 B
Bash
|
#!/bin/bash
|
||
|
|
#
|
||
|
|
# Copyright (C) 2020 Quantum ESPRESSO Foundation
|
||
|
|
#
|
||
|
|
# This program is free software; you can redistribute it and/or
|
||
|
|
# modify it under the terms of the GNU General Public License
|
||
|
|
# as published by the Free Software Foundation; either version 2
|
||
|
|
# of the License. See the file `License' in the root directory
|
||
|
|
# of the present distribution.
|
||
|
|
|
||
|
|
if [[ $QE_USE_MPI == 1 ]]; then
|
||
|
|
export PARA_PREFIX="mpirun -np ${TESTCODE_NPROCS}"
|
||
|
|
export PARA_SUFFIX=" "
|
||
|
|
else
|
||
|
|
unset PARA_PREFIX
|
||
|
|
unset PARA_SUFFIX
|
||
|
|
fi
|
||
|
|
|
||
|
|
if [[ "$1" == "1" ]]
|
||
|
|
then
|
||
|
|
# echo "Running PW ..."
|
||
|
|
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_SUFFIX} < $2 > $3 2> $4
|
||
|
|
if [[ -e CRASH ]]
|
||
|
|
then
|
||
|
|
cat $3
|
||
|
|
fi
|
||
|
|
elif [[ "$1" == "2" ]]
|
||
|
|
then
|
||
|
|
# echo "Running PP ..."
|
||
|
|
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ppacf.x ${PARA_SUFFIX} < $2 > $3 2> $4
|
||
|
|
if [[ -e CRASH ]]
|
||
|
|
then
|
||
|
|
cat $3
|
||
|
|
fi
|
||
|
|
fi
|
||
|
|
|