272. Compiling NWChem 6.1.1.1 on ROCKS 5.4.3/CentOS 5.6

Nothing weird with this one and it's all but identical to the build on debian, but here's a step by step anyway to help those who are computational chemists, but not sysadmins.

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Preparations:
First compile openblas according to http://verahill.blogspot.com.au/2012/05/building-nwchem-61-on-debian.html 

Next, create e.g. /share/apps/nwchem, like this

sudo mkdir /share/apps/nwchem
sudo chmod 755 /share/apps/nwchem

It will allows you to read, write and execute. It will allow group members and 'world' to read and execute, but not write.

If you've already built earlier versions of nwchem you want to skip the steps above.

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NWChem:
You will need to go to http://www.nwchem-sw.org/index.php/Download and download version 6.1.1. Using the direct link (http://www.nwchem-sw.org/images/Nwchem-6.1.1-src.2012-06-27.tar.gz) with wget isn't working for me anymore.

Put your Nwchem-6.1.1-src.2012-06-27.tar.gz in /share/apps/nwchem and expand it.

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

Create buildconf.sh

export LARGE_FILES=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export PYTHONHOME=/opt/rocks
export PYTHONVERSION=2.4
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/opt/openmpi
export MPI_INCLUDE=/opt/openmpi/include
export LIBRARY_PATH=$LIBRARY_PATH:/opt/openmpi/lib:/share/apps/openblas
export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread"
export BLASOPT="-L/share/apps/openblas/lib -lopenblas -lopenblas_nehalem-r0.1.1 -lopenblas_nehalemp-r0.1.1"
cd $NWCHEM_TOP/src
export FC=gfortran
make clean
make  nwchem_config
make  FC=gfortran |tee make.log
cd ../contrib
./getmem.nwchem

Before running it, edit src/config/makefile.h and change line 1957:

1957      EXTRA_LIBS +=    -lnwcutil  -lpthread -lutil -ldl -lz -lssl

You are now ready to build.

time sh buildconf.sh

It took about 15 minutes to build -- a clear improvement over 6.1 for me (30 min+)

Create a default.nwchemrc in your /share/apps/nwchem/nwchem-6.1.1-src/ folder

nwchem_basis_library /share/apps/nwchem/nwchem-6.1.1-src/src/basis/libraries/
ffield amber
amber_1 /share/apps/nwchem/nwchem-6.1.1-src/src/data/amber_s/
amber_2 /share/apps/nwchem/nwchem-6.1.1-src/src/data/amber_x/
amber_3 /share/apps/nwchem/nwchem-6.1.1-src/src/data/amber_q/
amber_4 /share/apps/nwchem/nwchem-6.1.1-src/src/data/amber_u/
amber_5 /share/apps/nwchem/nwchem-6.1.1-src/src/data/custom/
spce /share/apps/nwchem/nwchem-6.1.1-src/src/data/solvents/spce.rst
charmm_s /share/apps/nwchem/nwchem-6.1.1-src/src/data/charmm_s/
charmm_x /share/apps/nwchem/nwchem-6.1.1-src/src/data/charmm_x/

Then each user can do

ln -s /share/apps/nwchem/nwchem-6.1.1-src/default.nwchemrc ~/.nwchemrc

You might also want to add nwchem to path -- add

export PATH=$PATH:/share/apps/nwchem/nwchem-6.1.1-src
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/openmpi/lib:/share/apps/openblas

to your ~/.bashrc