mirror of https://gitlab.com/QEF/q-e.git
33 lines
1.3 KiB
Bash
Executable File
33 lines
1.3 KiB
Bash
Executable File
#!/bin/bash
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#
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# Copyright (C) 2001 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 == 1 ]; then
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export PARA_PREFIX="mpirun -np ${TESTCODE_NPROCS}"
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#
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# available flags:
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# -ni n number of images (or -nimage)
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# (only for NEB; for PHonon, see below)
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# -nk n number of pools (or -npool, -npools)
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# -nb n number of band groups (or -nbgrp,-nband_group)
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# -nt n number of task groups (or -ntg, -ntask_groups)
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# -nd n number of processors for linear algebra
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# (or -ndiag, -northo)
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#
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export PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 "
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else
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unset PARA_PREFIX
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unset PARA_POSTFIX
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fi
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echo ' RUNNING ',"${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/all_currents.x ${PARA_POSTFIX} -input $1 > $2 2> $3"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/all_currents.x ${PARA_POSTFIX} -input $1 > $2 2> $3
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rm -f input_tmp.in
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