gpu
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Status of GPU Support in CP2K
| Library | Status | Accelerates | Backends | NGC Container |
|---|---|---|---|---|
| DBCSR | Ready | LS-SCF | CUDA, HIP, OpenCL | Included |
| DBM | Ready | GW and RI methods | CUDA, HIP | - |
| grid | Ready | GPW | CUDA, HIP | Included |
| pw | Ready | SCCS | CUDA, HIP | Included |
| COSMA | Ready | RPA | CUDA, HIP | Included |
| SPLA | Ready | MP2 | CUDA, HIP | - |
| SIRIUS | Ready | PW DFT | CUDA, HIP | Included |
| ELPA | Ready | Diagonalization | CUDA | - |
| cuSOLVERMp | Ready (experimental) | Diagonalization | CUDA | - |
| DLA-Future | Ready (experimental) | Diagonalization | CUDA | - |
| SpFFT | In progress | GPW, SCCS | CUDA, HIP | - |
| Two-electron integrals | In progress | HFX | - | - |
| GEEP | Planned | QM/MM | - | - |
| libxc | Planned | GPW | - | - |
| One-electron integrals | Planned | GPW | - | - |
gpu.1704388972.txt.gz · Last modified: by oschuett