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.
Freely available to users. Modules:
cp2k -> cp2k-2.3 cp2k-6.1-cuda - with MPI and IB support, able to run on graphics cards cp2k-6.1 - with MPI and IB support + compiled with PLUMED plugin cp2k-4.1 - with MPI and IB support + compiled with PLUMED plugin cp2k-3.0 - with MPI and IB support cp2k-2.4 - with MPI and IB support cp2k-2.3 - without InfiniBand support
Initialize environment with command:
module add cp2k-4.1
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 -l walltime=2:00:00 -l mem=4gb -l select=8:ncpus=1 -l scratch=300mb:shared module add cp2k-4.1 cd $SCRATCHDIR cp -r /software/cp2k/3.0/tests . cd tests/TAMC/regtest mpirun cp2k ./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.
The MPI parallelism is more robust and efficient enough even with more processes on the same node, that the mixed mode MPI/OpenMP parallelism is not worth trying. Moreover, the calculation crashes when more than 1 OpenMP parallel MPI process runs on the same node (valid for version 4.1).
Dokumentation is available at http://www.cp2k.org/index.php/documentation, and in directory $CP2K/doc.