151. Building nwchem 6.1 on debian wheezy/testing with openblas

Build without external libs in a later post.

Openblas:

sudo apt-get install build-essential gfortran gpp
sudo mkdir /opt/openblas
sudo chown ${USER} /opt/openblas
cd ~/tmp
wget http://nodeload.github.com/xianyi/OpenBLAS/tarball/v0.1.1
tar xvf v0.1.1
cd xianyi-OpenBLAS-e6e87a2/
wget http://www.netlib.org/lapack/lapack-3.4.1.tgz
make all BINARY=64 CC=/usr/bin/gcc FC=/usr/bin/gfortran USE_THREAD=0 INTERFACE64=1 1> make.log 2>make.err

make PREFIX=/opt/openblas install
cp lib*.*  /opt/openblas/lib

add

export LD_LIBRARY_PATH:$LD_LIBRARY_PATH:/opt/openblas/lib

to your ~/.bashrc

[for later use with nwchem and ecce, add /opt/openblas/lib to /etc/ld.so.conf and do sudo ldconfig]

Nwchem:

sudo apt-get install libopenmpi-dev python-dev

sudo mkdir /opt/nwchem
sudo chown ${USER} /opt/nwchem
cd /opt/nwchem
wget http://www.nwchem-sw.org/images/Nwchem-6.1-2012-Feb-10.tar.gz
tar xvf Nwchem-6.1-2012-Feb-10.tar.gz
cd nwchem-6.1/

Edit line 1914 in src/config/makefile.h and add -lz -lssl for python support
Then continue

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 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
export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread"
cd $NWCHEM_TOP/src
make clean
make nwchem_config
make FC=gfortran
export FC=gfortran
cd ../contrib
./getmem.nwchem

Building takes ages

Edit your ~/.bashrc and add

export NWCHEM_EXECUTABLE=/opt/nwchem/nwchem-6.1/bin/LINUX64/nwchem
export NWCHEM_BASIS_LIBRARY=/opt/nwchem/nwchem-6.1/src/basis/libraries/
export PATH=$PATH:/opt/nwchem/nwchem-6.1/bin/LINUX64

To make ecce play nice you also need to edit /etc/ld.so.conf and add

/opt/openblas/lib

then do 

sudo ldconfig

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Links to this post:
http://chemport.ru/forum/viewtopic.php?f=71&t=98589