File: doalltests.mpi

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nwchem 7.0.2-1
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#!/bin/bash
#
# $Id$
#
# This is only a sample script to run all the relevant QA test cases.
#
# You will at least need to change NWCHEM_TARGET to match the target for your
# system. If you system is managed using a queueing system, additional settings
# for this will be needed. Please see the local documentation on your set up
# for details.
#
# In addition you may need to specify additional setting for libraries or you
# may need to load special modules. Please, check local documentation for
# guidance.
#
export NWCHEM_TOP=`pwd`/..
export NWCHEM_TARGET=LINUX64
export NWCHEM_TEST=${NWCHEM_TOP}/QA/tests
export NWCHEM_EXECUTABLE=`find "${NWCHEM_TOP}/bin" -perm -u-x -name "nwchem*"`
nproc=4
if [ "$1" != "" ] ; then
  nproc=$1
fi
. ./domknwchemenv
./domknwchemrc
status=$?
if [[ $status != 0 ]]; then
  echo "ERROR: The script domknwchemrc failed. Exiting."
  exit $status
fi
date
./domdtests.mpi $nproc
./doqmtests.mpi $nproc fast
date