CP2K

Z MetaCentrum
Přejít na: navigace, hledání

Description

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.

Availability

Freely available to users. Modules:

cp2k -> cp2k-2.3
cp2k-2.3 - without InfiniBand support 
cp2k-2.4 - with MPI and IB support
cp2k-3.0 - with MPI and IB support
cp2k-4.1 - with MPI and IB support + compiled with PLUMED 2.0 plugin

Licence

GPLv3

Use

Initialize environment with command:

module add cp2k-2.4

Initialization makes available also MPI implementation and system variable $CP2K pointing into CP2K install dir. Usage of one of the tools with sample data:

qsub -I -q short -l mem=4gb -l nodes=2:ppn=4:debian60 -l scratch=300mb:shared
module add cp2k-2.4
cd $SCRATCHDIR
cp -r $CP2K/tests .
cd tests/TAMC/regtest
mpirun -np 8 $CP2K_BIN ./dimer.inp

Notice: This application supports parallel computing (MPI, OpenMP) which can have weird consequences. For more details about parallel computing visit the page How to compute/Parallelization.

Documentation

Dokumentation is available at http://www.cp2k.org/index.php/documentation, and in directory $CP2K/doc.

Program manager

meta@cesnet.cz

Homepage

http://www.cp2k.org/