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 |
grid | Ready | GPW | CUDA, HIP | Included |
pw | Ready | SCCS | CUDA, HIP | Included |
COSMA | Ready | RPA | CUDA, HIP | Included |
SIRIUS | Ready | PW DFT | CUDA, HIP | Included |
ELPA | Ready (kinda) | Diagonalization | CUDA | - |
Alternative eigensolver | In progress | Diagonalization | CUDA | - |
SpFFT | In progress | GPW, SCCS | CUDA, HIP | - |
DBM | In progress | RI methods | CUDA, HIP | - |
SPLA | In progress | MP2 | CUDA, HIP | - |
Two-electron integrals | In progress | HFX | - | - |
GEEP | Planned | QM/MM | - | - |
libxc | Planned | GPW | - | - |
One-electron integrals | Planned | GPW | - | - |
gpu.1655983667.txt.gz · Last modified: 2022/06/23 11:27 by oschuett