I can show you how I built it.
First you need to build OpenBLAS with 64 bit integer interface and no threading. Download the OpenBLAS 0.28 code (or 0.29, I see that's out now), build it, and install it someplace memorable. I used /opt/science/openblas/64, like so:
mkdir tmpbuild
cd tmpbuild
cp ~/Downloads/OpenBLAS-0.2.8.tar.gz .
tar xzvf *.gz
cd OpenBLAS-0.2.8
make USE_THREAD=0 INTERFACE64=1
make install PREFIX=/opt/science/openblas/64
Now you can build NWChem. I did it like this:
cd /opt/science/nwchem
cp ~/Downloads/Nwchem-dev.revision25716-src.2014-06-09.tar.gz .
tar xzvf Nwchem-dev.revision25716-src.2014-06-09.tar.gz
cd Nwchem-dev.revision25716-src.2014-06-09
export USE_NOFSCHECK=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export USE_PYTHON64=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export CC=gcc
export FC=gfortran
export FOPTIMIZE="-O3 -march=native -mtune=native -msse -msse2 -msse3 -mssse3 -msse4 -msse4.1 -msse4.2 -funroll-loops -fprefetch-loop-arrays -fvariable-expansion-in-unroller -ffast-math -mfpmath=sse"
export COPTIMIZE="-O3 -march=native -mtune=native -msse -msse2 -msse3 -mssse3 -msse4 -msse4.1 -msse4.2 -funroll-loops -ffast-math -mfpmath=sse"
export HAS_BLAS=yes
export BLASOPT="-L/opt/science/openblas/64/lib -lopenblas"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export ARMCI_NETWORK=SOCKETS
export MPI_LOC=/usr/lib/openmpi/
export MPI_LIB=/usr/lib/openmpi/lib
export MPI_INCLUDE=/usr/lib/openmpi/include
export LIBMPI="-lpthread -L$MPI_LIB -lmpi_f90 -lmpi_f77 -lmpi"
export MRCC_METHODS=y
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
cd $NWCHEM_TOP/src
make clean
make nwchem_config 2>&1 | tee make.nwchem_config.log
And at this point you have to edit config/makefile.h to fix Python library paths. The generated makefile.h no longer works for builds that include Python on recent Debian or Ubuntu systems.
On Ubuntu 14.04, replace
CORE_LIBS += $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
with
CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config-x86_64-linux-gnu/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
If you plan to build NWChem regularly, it's best to script this search-and-replace job.
Now actually compile NWChem.
make FC=gfortran
export FC=gfortran
cd ../contrib
./getmem.nwchem
Update your PATH to find the new NWChem build, and (if necessary) update LD_LIBRARY_PATH to include the OpenBLAS library that NWChem is linked against. It should be ready to use.
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