mirror of https://gitlab.com/QEF/q-e.git
93 lines
3.3 KiB
Plaintext
93 lines
3.3 KiB
Plaintext
# environment_variables -- settings for running Quantum ESPRESSO examples
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LC_ALL=C
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export LC_ALL
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######## YOU MAY NEED TO EDIT THIS FILE TO MATCH YOUR CONFIGURATION ########
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# BIN_DIR = path of compiled executables
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# Usually this is $PREFIX/bin, where $PREFIX is the root of the
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# Quantum ESPRESSO source tree.
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# PSEUDO_DIR = path of pseudopotentials required by the examples
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# if required pseudopotentials are not found in $PSEUDO_DIR,
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# example scripts will try to download them from NETWORK_PSEUDO
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# TMP_DIR = temporary directory to be used by the examples
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# Make sure that it is writable by you and that it doesn't contain
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# any valuable data (EVERYTHING THERE WILL BE DESTROYED)
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# The following should be good for most cases
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PREFIX=`cd ../../.. ; pwd`
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BIN_DIR=$PREFIX/bin
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PSEUDO_DIR=$PREFIX/pseudo
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# Beware: everything in $TMP_DIR will be destroyed !
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TMP_DIR=$PREFIX/tempdir
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# There should be no need to change anything below this line
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NETWORK_PSEUDO=http://www.quantum-espresso.org/wp-content/uploads/upf_files/
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# wget or curl needed if some PP has to be downloaded from web site
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# script wizard will surely find a better way to find what is available
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if test "`which curl`" = "" ; then
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if test "`which wget`" = "" ; then
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echo "wget or curl not found: will not be able to download missing PP"
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else
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WGET="wget -O"
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# echo "wget found"
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fi
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else
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WGET="curl -o"
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# echo "curl found"
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fi
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# To run the ESPRESSO programs on a parallel machine, you may have to
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# add the appropriate commands (poe, mpirun, mpprun...) and/or options
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# (specifying number of processors, pools...) before and after the
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# executable's name. That depends on how your machine is configured.
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# For example on an IBM SP4:
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#
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# poe pw.x -procs 4 < file.in > file.out
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# ^^^ PARA_PREFIX ^^^^^^^^ PARA_POSTFIX
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#
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# To run on a single processor, you can usually leave them empty.
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# BEWARE: most tests and examples are devised to be run serially or on
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# a small number of processors; do not use tests and examples to benchmark
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# parallelism, do not run on too many processors
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PARA_PREFIX=" "
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PARA_PREFIX="mpirun -np 4"
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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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PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 "
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#
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# The following variables are used for image parallelization of PHonon
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# (see example in PHonon/examples/Image_example)
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# NB: the number of processors in PARA_IMAGE_PREFIX is the product of the
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# number of processors in PARA_PREFIX and the number of images in
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# PARA_IMAGE_POSTFIX
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#
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PARA_IMAGE_POSTFIX="-ni 2 $PARA_POSTFIX"
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PARA_IMAGE_PREFIX="mpirun -np 4"
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# function to test the exit status of a job
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check_failure () {
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# usage: check_failure $?
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if test $1 != 0
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then
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echo "Error condition encountered during test: exit status = $1"
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echo "Aborting"
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exit 1
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fi
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}
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