Verify container execution on contemporary GPU compute capabilities #347
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As discussed in dev meeting, in the lead-up to v2 we should verify the multi-hardware compatibility of the current quay.io/nf-core/proteinfold containers. This compatiblity matrix could be useful as a public reference, hopefully most work but some repos are unmaintained (e.g. ESMFold, leading to #212)
The cluster at UNSW is a rolling cluster, so we have access to a range of hardware nodes and both CUDA 11 & 12 versions. My proposal is we verify on as-of-now 'last gen', 'current' and 'new gen' GPUS (Volta, Ampere, Hopper) -- we have all of those on the UNSW cluster. We don't have H100s so will use H200 as proxy (they're the same chip/CC).
| Mode | GTX2080Ti | V100 | A100 | H100 | H200 | MI250X |
|---|---|---|---|---|---|---|
| AlphaFold2 | --------- | YES | YES | -------- | YES | -------- |
| ColabFold | --------- | --------- | YES | --------- | YES | -------- |
| ESMFold | --------- | YES | YES | --------- | NO #212 | -------- |
| RosettaFold2NA | --------- | --------- | --------- | --------- | --------- | -------- |
| RosettaFold-AA | --------- | YES | YES | --------- | YES | -------- |
| AlphaFold3 | --------- | --------- | --------- | --------- | --------- | -------- |
| HelixFold3 | --------- | YES | YES | NO(@JoseEspinosa, #349) | NO(@jscgh, #349) | -------- |
| Boltz | --------- | --------- | YES | --------- | YES | -------- |