#!/bin/bash # # Copyright (C) 2001 Quantum ESPRESSO # # 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 echo $0" "$@ if [[ "$1" == "1" ]] then echo "Running PW ..." # echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_SUFFIX} < $2 > $3 2> $4" ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_SUFFIX} < $2 > $3 2> $4 if [[ -e CRASH ]] then cat $3 fi elif [[ "$1" == "2" ]] then echo "Running PH ..." # echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x ${PARA_SUFFIX} < $2 > $3 2> $4" ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x ${PARA_SUFFIX} < $2 > $3 2> $4 if [[ -e CRASH ]] then cat $3 fi elif [[ "$1" == "3" ]] then echo "Running Q2R ..." # echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/q2r.x < $2 > $3 2> $4" ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/q2r.x < $2 > $3 2> $4 if [[ -e CRASH ]] then cat $3 fi elif [[ "$1" == "4" ]] then echo "Running MATDYN ..." # echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/matdyn.x < $2 > $3 2> $4" ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/matdyn.x < $2 > $3 2> $4 if [[ -e CRASH ]] then cat $3 fi elif [[ "$1" == "5" ]] then echo "Running LAMBDA ..." # echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/lambda.x < $2 > $3 2> $4" ${ESPRESSO_ROOT}/bin/lambda.x < $2 > $3 2> $4 if [[ -e CRASH ]] then cat $3 fi fi