Commit 9a118462 authored by Arno Proeme's avatar Arno Proeme
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Updated CP2K section of overall README

parent 4c03543b
......@@ -68,16 +68,16 @@ Code_Saturne® is based on a co-located finite volume approach that can hand
# CP2K <a name="cp2k"></a>
CP2K is a freely available (GPL) 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. It is very well and consistently written, standards-conforming Fortran 95, parallelized with MPI and in some parts with hybrid OpenMP+MPI as an option.
CP2K is a freely available (GPL) 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.
CP2K provides state-of-the-art methods for efficient and accurate atomistic simulations, sources are freely available and actively improved. It has an active international development team, with the unofficial head quarters in the University of Zürich.
CP2K is written in Fortran 2008 and can be run in parallel using a combination of multi-threading, MPI, and CUDA. All of CP2K is MPI parallelised, with some additional loops also being OpenMP parallelised. It is therefore most important to take advantage of MPI parallelisation, however running one MPI rank per CPU core often leads to memory shortage. At this point OpenMP threads can be used to utilise all CPU cores without suffering an overly large memory footprint. The optimal ratio between MPI ranks and OpenMP threads depends on the type of simulation and the system in question. CP2K supports CUDA, allowing it to offload some linear algebra operations including sparse matrix multiplications to the GPU through its DBCSR acceleration layer. FFTs can optionally also be offloaded to the GPU. Benefits of GPU offloading may yield improved performance depending on the type of simulation and the system in question.
- Web site: https://www.cp2k.org/
- Code download: https://www.cp2k.org/download
- Build instructions: https://repository.prace-ri.eu/git/UEABS/ueabs/blob/r1.3/cp2k/CP2K_Build_README.txt
- Test Case A: http://www.prace-ri.eu/UEABS/CP2K/1.3/CP2K_TestCaseA.tar.gz
- Test Case B: http://www.prace-ri.eu/UEABS/CP2K/1.3/CP2K_TestCaseB.tar.gz
- Run instructions: https://repository.prace-ri.eu/git/UEABS/ueabs/blob/r1.3/cp2k/CP2K_Run_README.txt
- Code download: https://github.com/cp2k/cp2k/releases
- Build & run instructions: https://repository.prace-ri.eu/git/UEABS/ueabs/blob/r2.1-dev/cp2k/README.md
- Test Case A: https://repository.prace-ri.eu/git/UEABS/ueabs/blob/r2.1-dev/cp2k/benchmarks/TestCaseA_H2O-512/
- Test Case B: https://repository.prace-ri.eu/git/UEABS/ueabs/blob/r2.1-dev/cp2k/benchmarks/TestCaseB_LiH-HFX/
- Test Case C: https://repository.prace-ri.eu/git/UEABS/ueabs/blob/r2.1-dev/cp2k/benchmarks/TestCaseC_H2O-DFT-LS/
# GADGET <a name="gadget"></a>
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