Molpro2012.1-pl25 for PRIMERGY | 計算科学研究センター

ウェブページ

http://www.molpro.net/

バージョン

2012.1.25

ビルド環境

Intel Compiler 15.0.2
Intel MPI 5.0.3.048
Intel MKL 2015.2.164

ビルドに必要なファイル

molpro.2012.1.25.tar.gz
dirs.mk.patch
work.patch
token

パッチファイル

dirs.mk.patch

--- Molpro/src/make/dirs.mk.orig    2014-05-22 22:54:44.000000000 +0900
+++ Molpro/src/make/dirs.mk    2014-06-05 11:13:18.000000000 +0900
@@ -21,6 +21,10 @@
 DIRECTORIES+=Molcas/shared_util
 DIRECTORIES+=Molcas/slapaf
 DIRECTORIES+=Molcas/slapaf_util
+DIRECTORIES+=vscf
+DIRECTORIES+=basis
+DIRECTORIES+=neci
+DIRECTORIES+=tddft
 DIRECTORIES+=util
 DIRECTORIES+=argos
 DIRECTORIES+=ccsd
@@ -53,9 +57,7 @@
 DIRECTORIES+=netlib/slatec/lin
 DIRECTORIES+=netlib/dftemplates
 DIRECTORIES+=dalton
-DIRECTORIES+=basis
 DIRECTORIES+=explicit
-DIRECTORIES+=vscf
 DIRECTORIES+=cosmo
 DIRECTORIES+=dfit
 DIRECTORIES+=sapt
@@ -75,7 +77,5 @@
 DIRECTORIES+=slater
 DIRECTORIES+=instanton
 DIRECTORIES+=aims
-DIRECTORIES+=neci
-DIRECTORIES+=tddft
 
 ALLDIRECTORIES=$(PREDIRECTORIES) $(DIRECTORIES)

work.patch

--- Molpro/utilities/molpro.template.orig    2014-07-01 09:18:27.834620536 +0900
+++ Molpro/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/${USER}
set molpro=molpro2012.1-pl25
set file_molpro=/home/users/${USER}/build/${molpro}/molpro.2012.1.25.tar.gz
set file_token=/home/users/${USER}/build/${molpro}/token
set patch_dirsmk=/home/users/${USER}/build/${molpro}/dirs.mk.patch
set patch_work=/home/users/${USER}/build/${molpro}/work.patch
#  prepare
cd ${work}
if (-d ${molpro}) then
  mv ${molpro} ${molpro}-erase
  rm -rf ${molpro}-erase &
endif
if (-d "ga-5-4") then
  rm -rf ga-5-4 &
endif
tar zxf ${file_molpro}
patch -p0 < ${patch_dirsmk}
patch -p0 < ${patch_work}
mv Molpro ${molpro}
#
cd ${work}/${molpro}/src/ga-5-4
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-5-4
make -j 12
make install
cp config.log ${work}/ga-5-4
unsetenv F77
unsetenv CC
unsetenv MPICC
unsetenv MPICXX
unsetenv MPIF77
#
cd ${work}/${molpro}
cp ${file_token} lib/.token
sed -i 's/-link_info/-ilp64 -link_info/' configure
./configure -batch -icc -ifort -mpp -mppbase ${work}/ga-5-4 -noboost -slater -prefix /local/apl/pg/${molpro}
sed -i 's/-Wl,//g' CONFIG
sed -i 's/^LAUNCHER.*$/LAUNCHER=mpirun -np %n %x/' CONFIG
sed -i 's/^VERBOSE.*$/VERBOSE=/' CONFIG
make -j 12
make tuning

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