Molpro2012.1-pl25 for PRIMERGY
ウェブページ
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