CP2K Open Source Molecular Dynamics

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gpu [2024/10/14 09:20] – oschuettgpu [2026/04/10 15:25] (current) – oschuett
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 ^ Library                                                    ^ Status                           ^ Accelerates       ^ Backends          ^ [[https://catalog.ngc.nvidia.com/orgs/hpc/containers/cp2k | NGC Container]] ^ ^ Library                                                    ^ Status                           ^ Accelerates       ^ Backends          ^ [[https://catalog.ngc.nvidia.com/orgs/hpc/containers/cp2k | NGC Container]] ^
 | [[https://github.com/cp2k/dbcsr|DBCSR]]                    | @green: **Ready**                | LS-SCF            | CUDA, HIP, OpenCL | Included  | | [[https://github.com/cp2k/dbcsr|DBCSR]]                    | @green: **Ready**                | LS-SCF            | CUDA, HIP, OpenCL | Included  |
-| [[https://github.com/cp2k/cp2k/tree/master/src/dbm|DBM]]   | @green: **Ready**                | GW and RI methods | CUDA, HIP         | -         |+| [[https://github.com/cp2k/cp2k/tree/master/src/dbm|DBM]]   | @green: **Ready**                | GW and RI methods | CUDA, HIP. OpenCL | -         |
 | [[https://github.com/cp2k/cp2k/tree/master/src/grid|grid]] | @green: **Ready**                | GPW               | CUDA, HIP         | Included  | | [[https://github.com/cp2k/cp2k/tree/master/src/grid|grid]] | @green: **Ready**                | GPW               | CUDA, HIP         | Included  |
 | [[https://github.com/cp2k/cp2k/tree/master/src/pw|pw]]     | @green: **Ready**                | SCCS              | CUDA, HIP         | Included  | | [[https://github.com/cp2k/cp2k/tree/master/src/pw|pw]]     | @green: **Ready**                | SCCS              | CUDA, HIP         | Included  |
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 | [[https://github.com/eth-cscs/spla|SPLA]]                  | @green: **Ready**                | MP2               | CUDA, HIP         | -         | | [[https://github.com/eth-cscs/spla|SPLA]]                  | @green: **Ready**                | MP2               | CUDA, HIP         | -         |
 | [[https://github.com/electronic-structure/SIRIUS|SIRIUS]]  | @green: **Ready**                | PW DFT            | CUDA, HIP         | Included  | | [[https://github.com/electronic-structure/SIRIUS|SIRIUS]]  | @green: **Ready**                | PW DFT            | CUDA, HIP         | Included  |
-| [[https://elpa.mpcdf.mpg.de|ELPA]]                         | @green: **Ready**                | Diagonalization   | CUDA              | -         |+| [[https://elpa.mpcdf.mpg.de|ELPA]]                         | @green: **Ready**                | Diagonalization   | CUDA, HIP         | -         |
 | [[https://github.com/eth-cscs/DLA-Future|DLA-Future]]      | @green: **Ready**                | Diagonalization   | CUDA, HIP         | -         | | [[https://github.com/eth-cscs/DLA-Future|DLA-Future]]      | @green: **Ready**                | Diagonalization   | CUDA, HIP         | -         |
 | [[https://docs.nvidia.com/hpc-sdk/cusolvermp|cuSOLVERMp]]  | @green: **Ready (experimental)** | Diagonalization   | CUDA              | -         | | [[https://docs.nvidia.com/hpc-sdk/cusolvermp|cuSOLVERMp]]  | @green: **Ready (experimental)** | Diagonalization   | CUDA              | -         |
gpu.1728897637.txt.gz · Last modified: by oschuett