General Information
Home page | Version | Module dependencies | |
Compiler | MPT | ||
www.cp2k.org | 2.6 | intelcomp/15.0.1 | mpt/2.10 |
3.0 | intelcomp/16.0.1 | mpt/2.13 | |
4.1 | intelcomp/17.0.0 | mpt/2.14 |
CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) and classical pair and many-body potentials.
The CP2K installations on Vilje include support for Hartree-Fock exchange (libint) and the exchange-correlation functionals library (libxc).
Usage on Vilje
Load one the cp2k, and the corresponding intel compiler and mpt modules to use CP2K on Vilje:
$ module load intelcomp/17.0.0 mpt/2.14 cp2k/4.1 |
Sample CP2K Job Script
#!/bin/bash ################################################### # # CP2K job # ################################################### # #PBS -N test #PBS -A nn1234k #PBS -l select=2:ncpus=32:mpiprocs=16 #PBS -l walltime=24:00:00 # module load intelcomp/17.0.0 module load mpt/2.14 module load cp2k/4.1 case=$PBS_JOBNAME cd $PBS_O_WORKDIR # Create (if necessary) the working directory w=/work/$PBS_O_LOGNAME/cp2k/$case if [ ! -d $w ]; then mkdir -p $w; fi # Copy inputfiles and move to working directory cp $case.inp $w cd $w export MPI_BUFS_PER_PROC=1024 mpiexec_mpt cp2k.popt $case.inp
Test case: Geometry Optimization
This test case illustrate how to relax the structure of a system (without changing the cell dimensions) using CP2K. The relaxation of a water (H2O) molecule is used as an example.
See the CP2K Tutorials web page for a detailed description of this test case.
1. Unpack the test case files
$ tar xf /sw/sdev/Modules/cp2k/cp2k-4.1/share/H2O.tar
2. Replace nn1234k
with your project account number in the cp2k.pbs
job script, and submit the job to the queuing system
$ qsub cp2k.pbs
3. When the job has finished, check the output file and compare with the output H20.out
included in test case.