Briefly: Compiling NWChem 6.1.1 with Python on Debian Testing (Wheezy)

Back at the end of June a minor version of NWChem (bug fixes) was released.

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.