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| Name | AMD GPU Acceleration | Module on Setonix | ||
|---|---|---|---|---|
| Amber | Yes | |||
| Gromacs | Yes | |||
| LAMMPS | Yes | |||
| NAMD | Yes | |||
| NekRS | Yes | |||
| PyTorch | Yes | |||
| ROMS | No | |||
| Tensorflow | Yes, but Python packages are missing in the container. | VASP | Porting in progress, no ETA |
Table 1. List of popular applications
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