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| Name | Support status | Module on Setonix |
|---|---|---|
| Amber | Supported | |
| Gromacs | Supported | |
| LAMMPS | Supported | |
| NAMD | Supported | |
| NekRS | Supported | |
| PyTorch | Supported | |
| ROMS | Not supported | |
| Tensorflow | Supported | |
| VASP | Porting in progress, no ETA |
Table 1. List of popular applications
Module names of GPU applications end with the postfix amd-mi250x. The most accurate list is given by the module command:
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| Name | Description |
|---|---|
| rocFFT | Fast Furier Transform. Documentation pages (external site). |
| rocBLAS | rocBLAS is the AMD library for Basic Linear Algebra Subprograms (BLAS) on the ROCm platform. Documentation pages (external site). |
| rocSOLVER | rocSOLVER is a work-in-progress implementation of a subset of LAPACK functionality on the ROCm platform. Documentation pages (external site). |
Table 2. Popular GPU numerical libraries.
Each of the above libraries has an equivalent HIP wrapper that enables compilation on both ROCm and NVIDIA platforms.
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