Molpro2012.1-pl37 for UV2000
ウェブページ
バージョン
2012.1.37
ビルド環境
- Intel Compiler 16.0.2
- SGI MPT 2.11
- Intel MKL 2016.2.181
ビルドに必要なファイル
- molpro.2012.1.37.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 work=/dev/shm/${USER}
set molpro=molpro2012.1-pl37
set file_molpro=/home/users/${USER}/build/${molpro}/molpro.2012.1.37.tar.gz
set file_token=/home/users/${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 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
#
cd ${work}/${molpro}
cp ${file_token} lib/.token
sed -i 's/-link_info/-ilp64 -link_info/' configure
./configure -batch -icc -ifort -mpp -mppbase ${work}/ga-5-4 -noboost -slater -prefix /local/apl/uv/${molpro}
sed -i 's/-Wl,//g' CONFIG
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