105. Nwchem 6.1 with openmpi on ROCKS 5.4.3/CentOS 5.6

EDIT 18 May 2012: 
Compiling nwchem 6.1 with internal libs on debian: http://verahill.blogspot.com.au/2012/05/compiling-nwchem-61-with-internal-libs.html
Compiling nwchem 6.1 with openblas on debian: http://verahill.blogspot.com.au/2012/05/building-nwchem-61-on-debian.html


I can build and use nwchem on ROCKS 5.4.3 -- see instructions below.

EDIT: the gfortran version is GNU Fortran (GCC) 4.1.2 20080704 (Red Hat 4.1.2-50)
On debian, which yields a segfaulting binary, the version is GNU Fortran (Debian 4.6.3-1) 4.6.3

I'm still having no luck building binaries which don't segfault on execution on debian though. The openmpi versions are the same for both ROCKS and debain: 1.4.3.

--START HERE --

ROCKS 5.4.3/CentOS
The build is essentially the same as for nwchem-6.0 (http://verahill.blogspot.com.au/2012/03/building-nwchem-60-on-rocks-543centos.html) - the single difference is that you need to define USE_MPIF4 or you get errors

To build:

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/

export LARGE_FILES=TRUE

export TCGRSH=/usr/bin/ssh

export NWCHEM_TOP=/export/home/me/tmp/nwchem-6.1

export NWCHEM_TARGET=LINUX64

export NWCHEM_MODULES=all

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

export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread"

cd $NWCHEM_TOP/src

make clean

make  nwchem_config

make  FC=gfortran

Building takes a little while.

---

Running:
Make sure that you make the reference to your openmpi libs permanent and make life easier by putting the following in your ~/.bashrc or /etc/profile:

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/openmpi/lib

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

To run on multiple procs do

mpirun -n 3 nwchem input.nw

where 3 is the number of cores

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