| 12:51:54 PM PST - Thu, Feb 9th 2012 |
|
thanks. i confirm that linking to atlas works now on Fedora 16 x86_64 (with the latest nwchem-6.1 source).
Note that in order to build python support I had to introduce the PYTHONLIBTYPE variable into config/makefile.h.
Some distributions use libpython.a others libpython.so.
Could you introduce this variable to the next relese on nwchem?
Just for reference the following works:
export MPIEXEC=/usr/lib64/openmpi/bin/mpiexec
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export TCGRSH=ssh
export NWCHEM_TOP=/rpmbuild/BUILD/nwchem-6.1.test
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/lib64/openmpi/
export MPI_LIB=/usr/lib64/openmpi/lib
export MPI_INCLUDE=/usr/include/openmpi-x86_64
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export USE_PYTHON64=y
export 'LIBMPI=-L/usr/lib64/openmpi/lib -lmpi -lopen-pal -lopen-rte -lmpi_f90 -lmpi_f77'
export HAS_BLAS=yes
export 'BLASOPT=-L/usr/lib64/atlas -llapack -lf77blas -lcblas -latlas'
export CC=gcc
export FC=gfortran
export PYTHONLIBTYPE=so
sed -i 's/libpython$(PYTHONVERSION).a/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)/g' config/makefile.h
make nwchem_config 'NWCHEM_MODULES=all python' 2>&1 | tee make.nwchem_config.log
make 64_to_32 2>&1 | tee make.64_to_32.log
make USE_64TO32=y 2>&1 | tee make.log
Marcin
|