29. Compiling/Building nwchem with mpich on debian testing 64 bit (Wheezy -- 15/12/2011)

So, as seen in the previous post, mpich2 ver 1.4 and nwchem 6.0 don't play nicely together.

Continuing with the virtual machine in the previous post, I added a line referencing the stable version to /etc/apt/sources.list:
deb ftp://ftp.au.debian.org/debian/ stable main contrib non-free

Important: I ADDED that line -- all lines referencing the testing version (or wheezy) are left untouched.
Do
sudo apt-get update
Since the versions in stable are older adding that line won't affect your system.

Now,
apt-cache showpkg mpich2

Under provides it should say:
1.4.1-1+b1
1.2.1.1-5

Now,
sudo apt-get install mpich2=1.2.1.1-5

You'll get a warning that you're about to downgrade, which is what we're trying to do.

sudo apt-get autoremove (will downgrade dependent packages. Just go with it)
aptitude search mpich2
check what's installed and what version
aptitude show libmpich2-dev
If it's 1.4.1 or not installed, make sure to set it to 1.2.1.1-5 just like for mpich2

Run sh myconfig.sh (see here for the script). Seems to build ok. All the mpd tools are where they should be.
NOTE: according to this post mpd isn't needed in newer (>=1.3) versions.

In summary, this seems to be the way to build nwchem on wheezy -- by downgrading the mpich2 and mpich2-dev packages. Since downgrading those packages may affect other packages as well, it may cause problems, but so far so good.

Testing the built binary:
mpd --ncpus=4 &
mptrace -l
mpdrun -n 4 ./nwchem ../../examples/dirdyvtst/h3/h3tr1.nw

All is good

EDIT (16/12/2011):
So, you've installed an older version of a package. apt-get will want to upgrade it, so you should put the packages on 'hold'. Every time you upgrade your system apt-get will warn you that there are packages on hold, so don't worry about forgetting about it

sudo su
echo "mpich2 hold"|dpkg --set-selections
echo "libmpich2-dev hold"|dpkg --set-selections

(taken from http://forums.debian.net/viewtopic.php?f=20&t=71448&start=15)

As an aside, you may want to downgrade gromacs-mpich to use mpich2-1.2 as well:
sudo apt-get install gromacs-mpich=4.0.7-3