There isn't much difference between compiling 6.1.1 and 6.1. Mainly, the difference is in what line to edit for python compatibility (NWChem 6.1 here:http://verahill.blogspot.com.au/2012/05/building-nwchem-61-on-debian.html )
1. Install dev packages
sudo apt-get install libopenmpi-dev openmpi-bin python2.7-dev
2. Compile openblas (or atlas) or download e.g. acml.
3. NWchem goodness:
sudo mkdir /opt/nwchem
sudo chown $USER /opt/nwchem
cd /opt/nwchem
wget http://www.nwchem-sw.org/images/Nwchem-6.1.1-src.2012-06-27.tar.gz
tar xvf Nwchem-6.1.1-src.2012-06-27.tar.gz
cd nwchem-6.1.1-src/src/config/
edit makefile.h
Change (line numbers are just for convenience -- don't add them)
1956 # EXTRA_LIBS += -ltk -ltcl -L/usr/X11R6/lib -lX11 -ldl1957 EXTRA_LIBS += -lnwcutil -lpthread -lutil -ldl1958 LDOPTIONS = -Wl,--export-dynamic
to
1956 # EXTRA_LIBS += -ltk -ltcl -L/usr/X11R6/lib -lX11 -ldl1957 EXTRA_LIBS += -lnwcutil -lpthread -lutil -ldl -lssl -lz1958 LDOPTIONS = -Wl,--export-dynamic
cd to /opt/nwchem/nwchem-6.1.1-src/Create a file called buildconf.sh with the following content:
export LARGE_FILES=TRUEexport TCGRSH=/usr/bin/sshexport NWCHEM_TOP=`pwd`export NWCHEM_TARGET=LINUX64export NWCHEM_MODULES="all python"export PYTHONVERSION=2.7export PYTHONHOME=/usrexport BLASOPT="-L/opt/openblas/lib -lopenblas"
#export BLASOPT="-L/opt/acml/acml5.2.0/gfortran64_int64/lib -lacml"
#export BLASOPT="-L/opt/ATLAS/lib -lsatlas -ltatlas"export USE_MPI=yexport USE_MPIF=yexport USE_MPIF4=yexport MPI_LOC=/usr/lib/openmpi/libexport MPI_INCLUDE=/usr/lib/openmpi/includeexport LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/openblas/lib
#export LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/acml/acml5.2.0/gfortran64_int64/lib
#export LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/ATLAS/libexport LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread"cd $NWCHEM_TOP/srcmake cleanmake nwchem_configmake FC=gfortran 1> make.log 2>make.errexport FC=gfortrancd ../contrib./getmem.nwchem
Start the compilation:
time sh buildconf.sh
On a quadcore i5-2400 it took 18 minutes.
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