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