mirror of https://gitlab.com/QEF/q-e.git
89 lines
3.3 KiB
Plaintext
89 lines
3.3 KiB
Plaintext
# environment_variables -- settings for running Quantum ESPRESSO examples
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######## YOU MUST EDIT THIS FILE TO MATCH YOUR CONFIGURATION ########
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# BIN_DIR = path of compiled executables
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# Usually this is $TOPDIR/bin, where $TOPDIR 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 you have downloaded the full distribution, they should already
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# be in $TOPDIR/pseudo; otherwise you may download them from the
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# www.quantum-espresso.org web site
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# TMP_DIR = temporary directory to be used by the examples
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# Make sure that it exists, is writable by you, and doesn't
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# contain any valuable data (everything there will be destroyed!).
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# The following should be good in many cases
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PREFIX=`cd ../../.. ; pwd`
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BIN_DIR=$PREFIX/bin
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PSEUDO_DIR=$PREFIX/pseudo
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NETWORK_PSEUDO=http://www.quantum-espresso.org/wp-content/uploads/upf_files/
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# Beware: everything in $TMP_DIR will be destroyed !
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TMP_DIR=$HOME/tmp
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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="mpirun -np 8"
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PARA_PREFIX=" "
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#
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# available flags:
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# -nimage n number of images (or -nimages)
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# -npool n number of pools (or -npools)
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# -nband n number of band groups (or -nb, -nbgrp,
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# -nband_group )
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# -ntask_groups n number of task groups (or -ntg)
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# -ndiag n number of processors for linear algebra
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# (or -nproc_ortho, -northo,
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# -nproc_diag)
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#
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PARA_POSTFIX=" -nband 1 -ntg 1 "
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#
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# The following variables are used for image parallelization.
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# (See for instance 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_PREFIX="mpirun -np 8"
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PARA_IMAGE_POSTFIX="-nimage 4 $PARA_POSTFIX"
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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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