Maxwell : cp2k

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical force fields (AMBER, CHARMM, …). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

Using  cp2k (maxwell) 

cp2k can be directly invoked without any setup (e.g. /usr/bin/cp2k.ssmp). For the openmpi-compiled version of cp2k the openmpi-setup (module load mpi/openmpi-x86_64) is required. These versions (2.7.0) are however very old and not recommended. 

On maxwell additional versions are available under /software/cp2k.

module load maxwell
module avail cp2k
# -------- /software/etc/modulefiles -------
# cp2k/6.1 cp2k/8.2 cp2k/9.1

module load cp2k/9.1
which cp2k.psmp
#/software/cp2k/9.1/exe/local/cp2k.psmp

Batch script

An absolutely minimal batch-script for one of the benchmarks coming with cp2k installs:

#!/bin/bash
#SBATCH --time=0-12
#SBATCH --partition=upex
unset LD_PRELOAD
source /etc/profile.d/modules.sh
module purge
module load maxwell cp2k/9.1

cp /software/cp2k/9.1/benchmarks/QMMM_CBD_PHY/CBD* .
cp2k.psmp -i CBD_PHY.inp 

cp2k version

cp2k lists 6 different versions:

Since cp2k is fully mpi parallel, there is really no point in using non-MPI-versions on the cluster, so only psmp is pre-installed.