8.0
#!/bin/csh -f umask 022 set file_molcas=/home/users/${USER}/build/molcas80/molcas80.tar.gz set file_ga=/home/users/${USER}/build/molcas80/ga-5-3.tgz set file_license=/home/users/${USER}/build/molcas80/license.dat set prefix=/local/apl/uv/molcas80 set work=/work/users/${USER} #------------------------------------------------------------------------------ cd ${work} if (-d ga-5-3) then rm -rf ga-5-3 endif tar xzf ${file_ga} cd ga-5-3 ./configure --with-blas8 --enable-i8 --disable-cxx --prefix=${work}/ga-5-3 make -j 16 make install #------------------------------------------------------------------------------ cd ${work} if (-d molcas80) then rm -rf molcas80 endif tar xzf ${file_molcas} cd molcas80 cp ${file_license} . chmod 644 license.dat chmod 700 src mkdir bin cp sbin/molcas.driver bin/molcas chmod +x bin/molcas sed -i "s/-O2/-O3 -no-prec-div -xAVX/" cfg/intel.comp sed -i "s/-lmpi -lmpi_f77/-lmpi/" cfg/mpi.comp setenv PATH $prefix/bin:$PATH ./configure -compiler intel -parallel ompi -par_root /opt/sgi/mpt/mpt-2.07/ -par_run /opt/sgi/mpt/mpt-2.07/bin/mpirun -par_args NONE \ -blas MKL -blas_lib -Wl,--start-group -mkl -static-intel -Wl,--end-group -ga ${work}/ga-5-3 sed -i 's|mpirun -np $CPUS|mpirun -np $CPUS /usr/bin/dplace -s1|' molcas.rte sed -i 's|RUNBINARYSER=.*|RUNBINARYSER='"'"'/opt/sgi/mpt/mpt-2.07/bin/mpirun -np $CPUS /usr/bin/dplace -s1 $program'"'"'|' molcas.rte make -j 12 build make install