Molpro2015.1-pl0 for UV2000
ウェブページ
バージョン
2015.1.0
ビルド環境
- Intel Compiler 15.0.2
- SGI MPT 2.11
- Intel MKL 2015.2.164
ビルドに必要なファイル
- Molpro2015.tar.gz
- work.patch
- token
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-pl0 set file_molpro=/home/users/${USER}/build/${molpro}/Molpro2015.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-5-4") then rm -rf ga-5-4 & endif tar zxf ${file_molpro} patch -p0 < ${patch_work} mv Molpro2015 ${molpro} # cd ${work}/${molpro}/src/ga-5-4 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-5-4 make -j 16 make install cp config.log ${work}/ga-5-4 # 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-5-4/lib --disable-boost --enable-slater --prefix=/local/apl/uv/${molpro} sed -i 's|^LAUNCHER.*$|LAUNCHER=/opt/sgi/mpt/mpt-2.11/bin/mpirun -np %n /usr/bin/dplace -s1 %x|' CONFIG sed -i 's/^VERBOSE.*$/VERBOSE=/' CONFIG make -j 16 make tuning