mirror of https://gitlab.com/QEF/q-e.git
112 lines
2.7 KiB
Bash
Executable File
112 lines
2.7 KiB
Bash
Executable File
#!/bin/bash
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#
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# Copyright (C) 2024 Quantum ESPRESSO
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#
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# This program is free software; you can redistribute it and/or
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# modify it under the terms of the GNU General Public License
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# as published by the Free Software Foundation; either version 2
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# of the License. See the file `License' in the root directory
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# of the present distribution.
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if [[ "$QE_USE_MPI" != "" ]]; then
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export PARA_PREFIX="mpirun -np $QE_USE_MPI"
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export PARA_SUFFIX=" "
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else
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unset PARA_PREFIX
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unset PARA_SUFFIX
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fi
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# echo $0" "$@
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if [[ "$1" == "1" ]]
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then
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echo "Running PW ..."
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# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_SUFFIX} < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_SUFFIX} < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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elif [[ "$1" == "11" ]]
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then
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if [[ -e CRASH ]]
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then
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cat CRASH > $3
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else
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echo "Running PH ..."
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x ${PARA_SUFFIX} < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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fi
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elif [[ "$1" == "2" ]]
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then
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echo "Running PH ..."
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# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x ${PARA_SUFFIX} < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ph.x ${PARA_SUFFIX} < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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elif [[ "$1" == "3" ]]
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then
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echo "Running Q2R ..."
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# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/q2r.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/q2r.x < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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elif [[ "$1" == "4" ]]
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then
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echo "Running MATDYN ..."
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# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/matdyn.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/matdyn.x < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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elif [[ "$1" == "5" ]]
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then
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echo "Running LAMBDA ..."
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# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/lambda.x < $2 > $3 2> $4"
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${ESPRESSO_ROOT}/bin/lambda.x < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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elif [[ "$1" == "6" ]]
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then
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echo "Running DVSCF_Q2R ..."
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# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/dvscf_q2r.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/dvscf_q2r.x < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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elif [[ "$1" == "7" ]]
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then
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echo "Running POSTAHC ..."
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# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/postahc.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/postahc.x < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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elif [[ "$1" == "8" ]]
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then
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echo "Running MATDYN ..."
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# echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/matdyn.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/matdyn.x < $2 > $3 2> $4
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cp matdyn.modes $3
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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elif [[ "$1" == "9" ]]
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then
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echo "Running DYNMAT ... "
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/dynmat.x < $2 > $3 2> $4
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fi
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