242. 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 zlib1g-dev libssl-dev

2. Compile openblas  or download e.g. acml.
(compiles fine, but doesn't run, with atlas)

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
(or go here http://www.nwchem-sw.org/index.php/Download)

tar xvf Nwchem-6.1.1-src.2012-06-27.tar.gz
cd nwchem-6.1.1-src/src/config/

Edit makefile.h and hange (line numbers are just for convenience -- don't add them)

1956 #   EXTRA_LIBS += -ltk -ltcl -L/usr/X11R6/lib -lX11 -ldl
1957      EXTRA_LIBS +=    -lnwcutil  -lpthread -lutil -ldl
1958   LDOPTIONS = -Wl,--export-dynamic

to

1956 #   EXTRA_LIBS += -ltk -ltcl -L/usr/X11R6/lib -lX11 -ldl
1957      EXTRA_LIBS +=    -lnwcutil  -lpthread -lutil -ldl -lssl -lz
1958   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=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export 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=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/lib/openmpi/lib
export MPI_INCLUDE=/usr/lib/openmpi/include
export 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/lib
export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread"
cd $NWCHEM_TOP/src
make clean
make nwchem_config
make FC=gfortran 1> make.log 2>make.err
export FC=gfortran
cd ../contrib
./getmem.nwchem

Start the compilation:
time sh buildconf.sh 

 On a quadcore i5-2400 it took 18 minutes.