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Molpro2015.1-pl44

Webpage

http://www.molpro.net/

Version

2015.1.44

Build Environment

  • Intel Parallel Studio 2017 update 8
  • GCC 4.9.2 (may not be necessary?)
  • Global Arrays Toolkit 5.7

Files Required

  • molpro.2015.1.44.tar.gz
  • ga-5.7.tar.gz
  • patch files
    • (see files in /local/apl/lx/molpro2015.1.44/patches directory for details)
    • (most of them are meant to modify parameters. these patches do not change test results.)
    • work.patch
    • patch-argos-binput.F
    • patch-common-cconf
    • patch-common-cconf1
    • patch-common-cref
    • patch-forces-forces_drv.F
    • patch-mrci-ciref.F
    • patch-util-zmatrix.F
    • patch-make-molver.mk
    • patch-cic-ItfFortranInt.h
  • token

Build Procedure

#!/bin/sh

GA_VERSION=5.7
MOLPRO_VERSION=2015.1-pl44
MOLPRO_DIRNAME=molpro.2015.1.44
PARALLEL=12
BASEDIR=/home/users/${USER}/Software/Molpro/2015.1.44
MOLPRO_TARBALL=${BASEDIR}/molpro.2015.1.44.tar.gz
TOKEN=${BASEDIR}/token

WORKDIR=/work/users/${USER}
INSTALLDIR=/local/apl/lx/molpro${MOLPRO_VERSION}

GA_TARBALL=/home/users/${USER}/Software/GlobalArrays/5.7/ga-5.7.tar.gz
GA_INSTALLDIR=${WORKDIR}/ga-temporary
GA_INC=${GA_INSTALLDIR}

PATCH0=${BASEDIR}/work.patch
PATCH1=${BASEDIR}/patch-argos-binput.F
PATCH2=${BASEDIR}/patch-common-cconf
PATCH3=${BASEDIR}/patch-common-cconf1
PATCH4=${BASEDIR}/patch-common-cref
PATCH5=${BASEDIR}/patch-forces-forces_drv.F
PATCH6=${BASEDIR}/patch-mrci-ciref.F
PATCH7=${BASEDIR}/patch-util-zmatrix.F
PATCH8=${BASEDIR}/patch-make-molver.mk
PATCH9=${BASEDIR}/patch-cic-ItfFortranInt.h

#------------------------------------------
umask 0022
ulimit -s unlimited
export LANG=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} ]; then
  mv ${MOLPRO_DIRNAME} molpro_tmp
  rm -rf molpro_tmp &
fi

module purge
module load scl/devtoolset-3
module load intel_parallelstudio/2017update8

tar zxf ${GA_TARBALL}
cd ga-${GA_VERSION}

export CFLAGS="-pc80"
export FFLAGS="-pc80"
export FCFLAGS="-pc80"
export CXXFLAGS="-pc80"

export F77=mpiifort
export F90=mpiifort
export FC=mpiifort
export CC=mpiicc
export CXX=mpiicpc
export MPIF77=mpiifort
export MPIF90=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 check
make install
cp config.log ${GA_INSTALLDIR}

cd ../
tar zxf ${MOLPRO_TARBALL}
cd ${MOLPRO_DIRNAME}
patch -p0 < ${PATCH0}
patch -p0 < ${PATCH1}
patch -p0 < ${PATCH2}
patch -p0 < ${PATCH3}
patch -p0 < ${PATCH4}
patch -p0 < ${PATCH5}
patch -p0 < ${PATCH6}
patch -p0 < ${PATCH7}
patch -p0 < ${PATCH8}
patch -p0 < ${PATCH9}

export PATH="${GA_INSTALLDIR}/bin:$PATH" # where ga-config exists

CPPFLAGS="-I${GA_INSTALLDIR}/include" \
LDFLAGS="-L${GA_INSTALLDIR}/lib" \
    ./configure --prefix=${INSTALLDIR} \
                --enable-mpp=ga-config \
                --enable-integer8 \
                --enable-slater

sed -i -e "s/pc64/pc80/g" CONFIG

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

## 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
#make install # do it manually

Notes

  • Sep 7 update: originally installed version was the serial version. We have added --enable-mpp=ga-config and reinstalled the parallel version on Sep 6.
  • All the tests in serial quicktest and parallel (2-MPI) test are passed without any problem.
  • -pc80 is added as in the later version of molpro.
  • Intel17 version is slightly faster than gcc9 version.
    • To compile with gcc, fortran functions qexp, qabs, and qfloat should be replaced with exp, abs, and real(arg,kind=kind(real*16 varname)), respectively.