mirror of https://gitlab.com/QEF/q-e.git
28 lines
527 B
Bash
Executable File
28 lines
527 B
Bash
Executable File
#!/bin/bash
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#
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#For serial
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# set -x
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# echo "Running PIOUD (serial)... $@"
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# ${ESPRESSO_ROOT}/bin/pioud.x ${PARA_SUFFIX} -in $1 > $2 2> $3
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# rm -f pw_?.in
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NIMAGE=1
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#For parallel
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if [[ "$QE_USE_MPI" != "" ]]; then
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if grep -Eq "nbeadMD *= *[2-9]" $1; then
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NIMAGE=2
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fi
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export PARA_PREFIX="mpirun -np $QE_USE_MPI"
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export PARA_SUFFIX=" -nimage $NIMAGE"
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else
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unset PARA_PREFIX
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unset PARA_SUFFIX
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fi
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echo "Running PIOUD..."
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pioud.x ${PARA_SUFFIX} -in $1 > $2 2> $3
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rm -f pw_?.in
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