Compiling NWChem

Today I compiled NWChem on my IBM Intel InfiniBand cluster.  I have no idea if my performance is optimal, but I do know that it works.

Here is the secret to my success:

First, you have to set some path variables to get things running.  This is set in my home directory:

cat ~/.bashrc

Unfortunately, I’m leaving out a lot of the details here, but I used the Intel compilers and had previously built openmpi.  The way I built openmpi was:

http://www.mcsr.olemiss.edu/appssubpage.php?pagename=nwchem.inc

So, after I got that set up, I did the normal:

Then I made a script that pretty much did all the work.  The script is called makeit.sh:

After kicking that off, it ran for almost 20 minutes compiling!  Forever!  I saw a lot of vector loop messages, but gave them no head, and fearlessly pressed forward.

After it was done compiling as root, I did the following:

That got everything in place.  When done, I went to my compute node and tried one of the examples:

After that it all seemed to work.  Any optimization info would be great!  Thanks