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environment_variables
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environment_variables
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# environment_variables -- settings for running Quantum ESPRESSO examples
######## YOU MAY NEED TO EDIT THIS FILE TO MATCH YOUR CONFIGURATION ########
# To run the examples, you should follow this procedure:
# 1) Optionally, edit the following variables:
# BIN_DIR = directory where ESPRESSO executables reside
# PSEUDO_DIR = directory where pseudopotential files reside
# if needed pseudopotentials are not found there,
# they will be downloaded from NETWORK_PSEUDO
# TMP_DIR = directory to be used as temporary storage area
# Make sure that it is writable by you, that it has
# enough available space to host the temporary files,
# preferably offering high I/O performance (i.e.,
# don't use an NFS-mounted directory), and that
# it doesn't contain any valuable data:
# EVERYTHING THERE WILL BE DESTROYED
# The default values set below should be good for most cases
# 2) For parallel execution, edit the following variables:
# PARA_PREFIX: prepended to the executable name, typically contains
# the launcher program and the number of processors
# PARA_PREFIX: appended to the executable name, typically contains
# parallelization options
# Example: if you need to run the code as
# mpirun -np 4 pw.x -nk 1 < file.in > file.out
# then PARA_PREFIX="mpirun -np 4", PARA_POSTFIX="-nk 1"
# For execution with OpenMP or mixed MPI/OpenMP, you may also need to set
# OMP_NUM_THREADS: number of threads for OpenMP parallelization.
# For serial execution it should not be needed to specify anything.
# See section "Running on parallel machines" of the user guide
# for more details
# BEWARE: most tests and examples are devised to be run serially or on
# a small number of processors; do not use tests and examples to benchmark
# parallelism, do not run on too many processors
# 3) To run a single example, go to the corresponding directory (for
# instance, "example/example01") and execute:
# ./run_example
# This will create a subdirectory "results", containing the input and
# output files generated by the calculation.
# If your machine does not support interactive use, you must execute
# "run_example" throught the batch queueing system running on that machine.
# Ask your system administrator for instructions.
# Some examples take only a few seconds to run, while others may
# require several minutes depending on your system.
# 4) In each example's directory, the "reference" subdirectory contains
# verified output files, that you can check your results against.
# Your results might be slightly different from reference results,
# in particular if different FFT dimensions are automatically selected.
# For this reason, a plain "diff" of your results against the reference
# data may not work and human inspection of the results may be needed.
PREFIX=`cd ../../.. ; pwd`
# $PREFIX is the root of the Quantum ESPRESSO source tree.
BIN_DIR=$PREFIX/bin
PSEUDO_DIR=$PREFIX/pseudo
# Beware: everything in $TMP_DIR will be destroyed !
TMP_DIR=$PREFIX/tempdir
PARA_PREFIX=" "
# PARA_PREFIX="mpirun -np 4"
# available flags:
# -ni n number of images (or -nimage)
# (only for NEB; for PHonon, see below)
# -nk n number of pools (or -npool, -npools)
# -nb n number of band groups (or -nbgrp,-nband_group)
# -nt n number of task groups (or -ntg, -ntask_groups)
# -nd n number of processors for linear algebra
# (or -ndiag, -northo)
PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 "
# The following variables are used for image parallelization of PHonon
# (see example in PHonon/examples/Image_example)
# NB: the number of processors in PARA_IMAGE_PREFIX is the product of the
# number of processors in PARA_PREFIX and the number of images in
# PARA_IMAGE_POSTFIX
PARA_IMAGE_POSTFIX="-ni 2 $PARA_POSTFIX"
PARA_IMAGE_PREFIX="mpirun -np 4"
# In case of mixed MPI / OpenMP parallelization you may want to limit
# the maximum number to OpenMP threads so that the number of threads
# per MPI process times the number of MPI processes equals the number
# of available cores to avoid hyperthreading
export OMP_NUM_THREADS=1
# There should be no need to change anything below this line
LC_ALL=C
export LC_ALL
NETWORK_PSEUDO=https://pseudopotentials.quantum-espresso.org/upf_files/
# wget or curl needed if some PP has to be downloaded from web site
# script wizard will surely find a better way to find what is available
if test "`which curl`" = "" ; then
if test "`which wget`" = "" ; then
echo "wget or curl not found: will not be able to download missing PP"
else
WGET="wget -O"
# echo "wget found"
fi
else
WGET="curl -o"
# echo "curl found"
fi
# function to test the exit status of a job
check_failure () {
# usage: check_failure $?
if test $1 != 0
then
echo "Error condition encountered during test: exit status = $1"
echo "Aborting"
exit 1
fi
}