CP2K

Description

CP2K is a freely available (GPL) program, written in Fortran 95, 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.

Installations

Nord3:
Versions:
trunk-20130121
plumed-trunk20130607
4.1
3.0
2.6
2.4
2.3

MinoTauro:
Versions:
2.3

MareNostrum 4:
Versions:
v9.1-plumed-master-2022-09-21
bench
9.1_plumed2.8.0_pytorch1.4
9.1_plumed2.8.0_pytorch
9.1_plumed-master-2022-05-05-pytorch1.4
9.1_plumed-2.8.0
9.1.0
9.1-PLUMED_pytorch
9.1-PLUMED
9.1
8.2-PLUMED
8.1-PLUMED
7.1-PLUMED
7.1
6.1.0_plumed-2.5.3
6.1
5.1
4.1_plumed-2.3.3
4.1_plumed
4.1

CTE-POWER:
Versions:
7.1_Plumed