CP2K¶
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.
homepage: https://www.cp2k.org/
| version | versionsuffix | toolchain |
|---|---|---|
2022.1 |
foss/2022a |
|
2023.1 |
foss/2022b |
|
2023.1 |
foss/2023a |
|
3.0 |
intel/2016a |
|
3.0 |
-psmp |
intel/2016b |
3.0 |
intel/2016b |
|
3.0 |
intel/2017b |
|
3.0 |
intel/2018a |
|
4.1 |
-psmp |
foss/2016b |
4.1 |
intel/2016b |
|
5.1 |
foss/2018a |
|
5.1 |
foss/2020a |
|
5.1 |
foss/2020b |
|
5.1 |
intel/2017b |
|
5.1 |
intel/2018a |
|
5.1 |
intel/2020a |
|
6.1 |
foss/2019a |
|
6.1 |
intel/2018a |
|
6.1 |
intel/2020a |
|
7.1 |
foss/2020a |
|
7.1 |
-psmp |
foss/2020b |
7.1 |
foss/2020b |
|
7.1 |
intel/2020a |
|
7.1 |
intel/2020b |
|
8.1 |
foss/2020b |
|
8.2 |
foss/2021a |
|
8.2 |
intel/2021a |
|
9.1 |
foss/2022a |
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