Molpro 2019.2.3 for LX
Webpagehttps://www.molpro.net/Version
2019.2.3

Build EnvironmentIntel Parallel Studio 2017 update8
ifort 17.0.8
icc 17.0.8
mkl 2017.0.4
impi 2017.0.4
GCC 4.9.2 (Software Collections devtoolset-3)
Global Arrays Toolkit 5.7

Files Required
Molpro_release.tar.gz (downloaded "Molpro_release" was archived with tar and gzip.)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=2019.2.3
MOLPRO_DIRNAME=Molpro_release
PARALLEL=12
BASEDIR=/home/users/${USER}/Software/Molpro/2019.2.3
MOLPRO_TARBALL=${BASEDIR}/${MOLPRO_DIRNAME}.tar.gz
PATCH=${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
export OMP_NUM_THREADS=1
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 ${MOLPRO_DIRNAME} molpro_tmp
rm -rf molpro_tmp &fimodule purge
module load scl/devtoolset-3
module load intel_parallelstudio/2017update8
tar zxf /home/users/${USER}/Software/GlobalArrays/${GA_VERSION}/ga-${GA_VERSION}.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: loc_eom3.test#make install # do it manually

The final "make install" was done manually.

Tests
loc_eom3: numerical error, same as pervious versions.
all the tests using PNO_RCCSD/PNO_UCCSD (methods not mentioned in manual)
form_pnoccsd, gly2_pnorccsd, gly2_pnorccsd_multinode, h2odim_pno_singdom, h2odim_pnorccsd

Notes
Default scratch/wfu output directory is set to /work/users/$USER by the work.patch.
Notice: this patch was NOT applied for the previous version (2019.1.2) due to the mistake. Sorry.
Distance unit "ANGS" becomes available again.
We also tried to build with intel2019. However, no clear performance improvements were found in this build.
Moreover, some of tests were failed additionally (all of them were PNO- related tests).
(Intel MPI 2019 was not used in this trial, since some strange errors were observed in GA and molpro tests.
We employed intel2019 (compiler) + mkl2019 + impi 2018) instead.
We also tried with intel2018u4, but failed to build molpro.