CP2K

CP2K is an ab initio quantum mechanical molecular dynamics code based on DFT. It was first installed on Bellatrix in October 2013.

Versions
Version 2.4.0 has been compiled with Intel compilers and the Mvapich2 MPI. It was the latest stable version at the point of installation.

Other versions can be installed if needed or available. Please contact Daniel Jana, the maintainer of CP2K on Bellatrix, for that.

How to use it
First you have to load the module. You can do it with: $ module load cp2k/2.4.0_intel13_mvapich181

This sets the right environment to use CP2K, including the modules for the compiler and MPI. A wrapper has been created to set some variables. The standard way to run CP2K is with: $ cp2k.bellatrix

Note the absence of the number of CPU (which you'd typically define with "-n #cores"). The script takes care of that for you. In fact, trying to use the -n option will exit the script prematurely. This is done to prevent some basic mistakes that occur often (e.g. you ask for two entire nodes to the scheduler but then tell mpirun to use only 16 cores (1 node) thus keeping an entire node unavailable for nothing). Other variables you may want to give to CP2K still work (e.g. output redirection).

This script can only be ran inside a PBS job.

The directory of CP2K itself is not in the $PATH. Please use cpmd.bellatrix in your scripts.

Since parallelization is quite efficient you'll probably want to use a line like:
 * 1) PBS -l select=2:ncpus=16:mpiprocs=16:mem=10000mb

on the top of your script. This specific case asks for two sets of 16 CPU and 16 MPI processes with 10000 MB of RAM. The job, thus, asks for a total of 32 cores and ~20 GB of RAM. Any of these numbers can be changed, depending on your needs.

Do I have access to it?
Version 2.4.0 of CP2K is licensed under the GNU General Public License. As such, anyone can use it. There is no restriction to the usage of CP2K in Bellatrix.