Molpro 2021.1.0
Webpagehttps://www.molpro.net/

Version2021.1.0 (latest commit: 2021/5/12 17:52:32 +0100)

Build Environment
GCC 9.3.1 (devtoolset-9)
Intel Parallel Studio 2018 update4 (mkl and mpi)
Global Arrays Toolkit 5.8

Files Required
Molpro_release.tar.gz (downloaded Molpro_release was archived with tar.gz.)
ga-5.8.tar.gz
work.patch (/local/apl/lx/molpro2021.1.0/patches/work.patch; change default working directory)
binput.patch (/local/apl/lx/molpro2021.1.0/patches/binput.patch; modify paramter to enable huge CI calculation)
token

Build Procedure#!/bin/sh
GA_VERSION=5.8
GA_ARCHIVE=/home/users/${USER}/Software/GlobalArrays/${GA_VERSION}/ga-${GA_VERSION}.zip
MOLPRO_VERSION=2021.1.0
MOLPRO_DIRNAME=Molpro_release
PARALLEL=12
BASEDIR=/home/users/${USER}/Software/Molpro/${MOLPRO_VERSION}
MOLPRO_TARBALL=${BASEDIR}/${MOLPRO_DIRNAME}.tar.gz
PATCH0=${BASEDIR}/work.patch
PATCH1=${BASEDIR}/binput.patch
TOKEN=${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 &fi
module purge
module load scl/devtoolset-9
module load mkl/2018.0.4
module load mpi/intelmpi/2018.4.274
unzip -q ${GA_ARCHIVE}#tar zxf ${GA_ARCHIVE}
cd ga-${GA_VERSION}
export CFLAGS="-mpc80"
export FFLAGS="-mpc80"
export FCFLAGS="-mpc80"
export CXXFLAGS="-mpc80"
export F77=mpif90
export F90=mpif90
export FC=mpif90
export CC=mpicc
export CXX=mpicxx
export MPIF77=mpif90
export MPICC=mpicc
export MPICXX=mpicxx
export GA_FOPT="-O3"export GA_COPT="-O3"export GA_CXXOPT="-O3"./autogen.sh./configure --enable-i8 \--with-mpi3 \--prefix=${GA_INSTALLDIR}
make -j ${PARALLEL}
make checkmake install
cp config.log ${GA_INSTALLDIR}
cd ../tar zxf ${MOLPRO_TARBALL}
cd ${MOLPRO_DIRNAME}
patch -p0 < ${PATCH0}
patch -p0 < ${PATCH1}
export PATH="${GA_INSTALLDIR}/bin:$PATH" # where ga-config exists
CPPFLAGS="-I${GA_INSTALLDIR}/include" \LDFLAGS="-L${GA_INSTALLDIR}/lib" \./configure --prefix=${INSTALLDIR} \--enable-slatersed -i -e "s/^VERBOSE.*$/VERBOSE=/" CONFIG
make -j ${PARALLEL}
cp $TOKEN lib/.token
make tuning## manually modify tuning parameters!
#sed -i -e "s/tuning-mindgm.*/tuning-mindgm 0001/" \#-e "s/tuning-mindgc.*/tuning-mindgc 0001/" \#-e "s/tuning-mindgr.*/tuning-mindgr 0001/" \#-e "s/tuning-mindgl.*/tuning-mindgl 0001/" \#-e "s/tuning-mindgv.*/tuning-mindgv 0001/" lib/tuning.rc

MOLPRO_OPTIONS="" make quicktest
MOLPRO_OPTIONS=-n2 make test
# failed tests: gly2_pnolccsd.test#make install # do it manually#install -m 644 lib/.token ${INSTALLDIR}/molpro*/lib # do it manually#cp -a testjobs ${INSTALLDIR}/molpro*/#cp -a bench ${INSTALLDIR}/molpro*/

Tests
ga
global/testing/testmult.x didn't finish within 10 minutes and was killed manually. (FAIL)
3 out of 4 processes were waiting something and the remaining one seemed to be sending something.
(deadlocked?)changing optimization flags GA_FOPT etc. didn't help.

molproSerial quicktest passed without any problems.
For parallel test, gly2_pnolccsd.test failed with error (saying "failure from BLAS/LAPACK").

Notes
gcc-9 was employed.
Employing mkl on GA compilation caused various problems. We thus simply avoid mkl on GA installation.
If default data transfer scheme was employed for GA (i.e. without --with-mpi3), various molpro tests (such asacrolein_excincr.test) failed. (not a numerical error; didn't finish)--with-mpi-pr not tested.
--with-ofi failed compilation.
This version of molpro can't use 8 byte integer interface of blas/lapack (not very sure, though).
https://groups.google.com/g/molpro-user/c/nvQNTnjsqxs/m/d6jl_tfACgAJ may be related to this point?
BLAS/LAPACK of GA and Molpro must be compatible; 4 byte integer interface one was employed both for GA andMolpro.
If MKL 2020.0.2 was employed, gly2_pnolccsd.test still failed and some of other tests (such as h2o_pnolccsdf12.test
and h2o_pnotriples.test) failed additionally. We thus chose MKL 2018.0.4.