Molpro 2018.2 for LX
Webpage
http://www.molpro.net/Version
2018.2

Build EnvironmentIntel Parallel Studio 2017 update8
ifort 17.0.8
icc 17.0.8
impi 2017.0.4
Global Arrays Toolkit 5.7

Files Required
Molpro2018.2.0.tar.gz
ga-5.7.tar.gz
work.patch--- utilities/molpro.template.orig

2018-12-10 16:29:50.000000000 +0900+++ utilities/molpro.template 2018-12-10 16:39:13.000000000 +0900@@ -446,6 +446,12 @@
shift
done
+MOLPRO_OPTIONS="\+-d/work/users/$USER/ \+-I/work/users/$USER/ \+-W/work/users/$USER/wfu \+$MOLPRO_OPTIONS"+if test "x${option_d}" = x ; then# Now we have to replicate everything inside molpro.exe to try and get the same value of -d that it would
option_d="/tmp"

token

Build Procedure#!/bin/sh
GA_VERSION=5.7
MOLPRO_VERSION=2018.2
MOLPRO_DIRNAME=Molpro_release
PARALLEL=12
BASEDIR=/home/users/qf7/Software/Molpro/2018.2.0
MOLPRO_TARBALL=${BASEDIR}/Molpro2018.2.0.tar.gz
PATCH=${BASEDIR}/work.patch
TOKEN=${BASEDIR}/token
WORKDIR=/work/users/${USER}GA_INSTALLDIR=${WORKDIR}/ga-temporary
INSTALLDIR=/local/apl/lx/molpro${MOLPRO_VERSION}#-----------------------------------------umask 0022
ulimit -s unlimited
export LANG=

export LC_ALL=C
cd $WORKDIR
if [ -d ga-${GA_VERSION} ]; then
mv ga-${GA_VERSION} ga_tmp
rm -rf ga_tmp &fi
if [ -d ga-temporary ]; then
mv ga-temporary ga_tmp_tmp
rm -rf ga_tmp_tmp &fi
if [ -d ${MOLPRO_DIRNAME} ]; thenmv ${MOLPRO_DIRNAME} molpro_tmp
rm -rf molpro_tmp &fi
module purge
module load scl/devtoolset-3 # gcc 4.9 or later is necessary# some fixes required for gcc 6 (qexp etc.)
module load intel_parallelstudio/2017update8
tar zxf /home/users/qf7/Software/GlobalArrays/5.7/ga-5.7.tar.gz
cd ga-${GA_VERSION}
export F77=mpiifort
export F90=mpiifort
export FC=mpiifort
export CC=mpiicc
export CXX=mpiicpc
export MPIF77=mpiifort
export MPICC=mpiicc
export MPICXX=mpiicpc
export GA_FOPT="-O3 -ip -w -xHost"
export GA_COPT="-O3 -ip -w -xHost"
export GA_CXXOPT="-O3 -ip -w -xHost"./configure --with-blas8 \--enable-i8 \--prefix=${GA_INSTALLDIR}
make -j ${PARALLEL}
make checkmake install
cp config.log ${GA_INSTALLDIR}
cd ../
tar zxf ${MOLPRO_TARBALL}
cd ${MOLPRO_DIRNAME}
patch -p0 < ${PATCH}
export PATH="${GA_INSTALLDIR}/bin:$PATH" # where ga-config exists
CPPFLAGS="-I${GA_INSTALLDIR}/include" \LDFLAGS="-L${GA_INSTALLDIR}/lib" \./configure --prefix=${INSTALLDIR} \--enable-integer8 \--enable-slater
LD_LIBRARY_PATH_ESC=`echo $LD_LIBRARY_PATH | sed -e 's/\//\\\\\//g'`sed -i -e "s/^VERBOSE.*$/VERBOSE=/" \-e "s/^LD_ENV=.*$/LD_ENV=$LD_LIBRARY_PATH_ESC/" CONFIG
unset LD_LIBRARY_PATH_ESC
make -j ${PARALLEL}
cp $TOKEN lib/.token

make tuning
MOLPRO_OPTIONS=-n2 make quicktest
MOLPRO_OPTIONS=-n2 make test
# failed tests# hamiltonian.test loc_eom3.test#make install # do it manuallyTest
The following two tests yield errors. The official binary package also has the same problem. Results from our buildand official binary are consistent.
hamiltonian.test: returns error upon finishing the job. Output values seem to be OK.
loc_eom3.test: numerical error happens.

NoteIntel MPI version is more stable than Open MPI version in terms of number of failed tests.
Open MPI version failed on some more tests, and some errors happen upon finishing the job. In most cases,
the outputted values (energies) are correct, though.