Molpro2015.1-pl19 for UV2000

Webpage

http://www.molpro.net/

Version

2015.1.19

Tools for Compiling

  • Intel Compiler 15.0.2
  • SGI MPT 2.13
  • Intel MKL 2015.2.164

Remarks

  • Tests (embed_test2_high.test, h2odim_enepart.test, h2odim_enepart_direct.test, h2odimer1_lmp2.test, h2odimer2_lmp2.test) did not pass in Intel Compiler 17.0.2.
  • Test (h2o_slater.test) did not pass in Intel Compiler 16.0.2.

Necessary Files for Compiling

Patch Files

work.patch

--- Molpro2015/utilities/molpro.template.orig    2014-07-01 09:18:27.834620536 +0900
+++ Molpro2015/utilities/molpro.template    2014-07-01 09:19:40.493339561 +0900
@@ -100,6 +100,13 @@
 # add executable directory to PATH for finding mrcc executables
 export PATH="`echo ${exe} | sed -e 's/\/[^\/]*$//g'`:${PATH}"
 
+MOLPRO_OPTIONS="\
+-d/work/users/$USER/ \
+-I/work/users/$USER/ \
+-W/work/users/$USER/wfu \
+$MOLPRO_OPTIONS"
+export MOLPRO_OPTIONS
+
 if [ "x$LAUNCHER" = x ] ; then
  mode="serial"
  if [ "x$verbose" = x1 ] ; then echo " # SERIAL mode"; fi

Procedure of Compiling

#!/bin/csh -f
umask 022
unsetenv LANG
set work=/work/users/${USER}
set molpro=molpro2015.1-pl19
set file_molpro=/home/users/${USER}/build/${molpro}/Molpro2015.1.19.tar.gz
set file_token=/home/users/${USER}/build/${molpro}/token
set patch_work=/home/users/${USER}/build/${molpro}/work.patch
#
eval `/usr/bin/modulecmd tcsh load intel-15.0/15.0.2`
#  prepare
cd ${work}
if (-d ${molpro}) then
  mv ${molpro} ${molpro}-erase
  rm -rf ${molpro}-erase &
endif
if (-d "ga-5-5") then
  rm -rf ga-5-5 &
endif
tar zxf ${file_molpro}
patch -p0 < ${patch_work}
mv Molpro2015 ${molpro}
#
cd ${work}/${molpro}/src/ga-5-5
setenv GA_FOPT "-O3 -w -xAVX"
sed -i 's/lmkl/mkl/g' tascel/configure comex/configure configure
#
./configure --with-blas8 --enable-i8 --disable-cxx --prefix=${work}/ga-5-5
make -j 16
make install
cp config.log ${work}/ga-5-5
#
setenv CXX mpicxx
setenv FC ifort
cd ${work}/${molpro}
cp ${file_token} lib/.token
sed -i 's/-link_info/-ilp64 -link_info/' configure
./configure --enable-integer8 --enable-mpp=${work}/ga-5-5/lib --disable-boost --enable-slater --prefix=/local/apl/uv/${molpro}
sed -i 's|^LAUNCHER.*$|LAUNCHER=/opt/sgi/mpt/mpt-2.13/bin/mpirun -np %n /usr/bin/dplace -s1 %x|' CONFIG
sed -i 's/^VERBOSE.*$/VERBOSE=/' CONFIG
make -j 16
make tuning
make MOLPRO_OPTIONS=-n2 quicktest
#make MOLPRO_OPTIONS=-n2 test
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