The HECToR Service is now closed and has been superceded by ARCHER.

CP2K

Useful links

Licensing and Access

CP2K is freely available under the GPL. Source code can be obtained via the CP2K website.

Running

There are several versions of CP2K installed on HECToR. The most recent (and default) version is CP2K 2.3.15. To access the executables you should load the 'cp2k' module into your environment.

module add cp2k

Serial and parallel versions of the code are installed (denoted by the extensions .sopt and .popt respectively). A mixed-mode MPI/OpenMP parallel version is also available (cp2k.psmp) and will usually give better performance than the MPI code on Phase 3, when using 2, 4,or 8 threads per MPI process.

An example PBS script (remember to change 'z01' to your own account code):


#!/bin/bash --login
#PBS -N cp2k
#PBS -l mppwidth=2048
#PBS -l mppnppn=32
#PBS -l walltime=0:20:00
#PBS -j oe
#PBS -A z01

module load cp2k

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

# Set the number of threads to 1
#   This prevents any system libraries from automatically 
#   using threading.
export OMP_NUM_THREADS=1

aprun -n 2048 -N 32 $CP2K/cp2k.popt

Compiling

Users can compile their own versions of CP2K, either from versions of the source downloaded from the CP2K website, or from the source files included in the package directory

$CP2K/../../src

The arch file used for compiling on HECToR is

$CP2K/../../arch/HECToR.[sopt|popt|psmp]

The following modules were loaded during compilation of CP2K 2.3.15 on Phase 3:

PrgEnv-gnu
gcc/4.6.1
xt-mpich2/5.3.4
xt-libsci/11.0.03
fftw/3.3.0.0
xtpe-interlagos