Molpro2015.1-pl27 for LX

ウェブページ

http://www.molpro.net/

バージョン

2015.1.27

ビルド環境

  • Intel Compiler 17.0.4.196
  • Intel MPI 2017.4.196
  • Intel MKL 2017.4.196

ビルドに必要なファイル

パッチファイル

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

ビルド手順

#!/bin/csh -f
umask 022
unsetenv LANG
set work=/work/users/${USER}
set molpro=molpro2015.1-pl27
set prefix=/local/apl/lx/${molpro}
set file_molpro=/home/users/${USER}/build/${molpro}/Molpro2015.1.27.tar.gz
set file_token=/home/users/${USER}/build/${molpro}/token
set patch_work=/home/users/${USER}/build/${molpro}/work.patch
#  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 F77 mpiifort
setenv CC mpiicc
setenv MPICC mpiicc
setenv MPICXX mpiicc
setenv MPIF77 mpiifort
setenv GA_FOPT "-O3 -w -xAVX"
sed -i 's/lmkl/mkl/g' tascel/configure comex/configure configure
## To use /usr/lib64/liblapack.so for test
setenv LD_LIBRARY_PATH /usr/lib64:${LD_LIBRARY_PATH}
./configure --with-blas8 --enable-i8 --disable-cxx --prefix=${work}/ga-5-5
make -j 12
make install
cp config.log ${work}/ga-5-5
unsetenv F77
unsetenv CC
unsetenv MPICC
unsetenv MPICXX
unsetenv MPIF77
#
setenv CXX mpiicc
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=${prefix}
sed -i 's/^LAUNCHER.*$/LAUNCHER=mpirun -np %n %x/' CONFIG
sed -i 's/^VERBOSE.*$/VERBOSE=/' CONFIG
make -j 12
make tuning
make MOLPRO_OPTIONS=-n2 quicktest
make MOLPRO_OPTIONS=-n2 test
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