COVID (GPU, core22 0.0.10) projects 13412-13415 to FAH

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COVID (GPU, core22 0.0.10) projects 13412-13415 to FAH

Postby JohnChodera » Fri Jun 19, 2020 10:48 pm

Projects 13412-13415 are the final stages of testing core22 based free energy calculations (using the new core22 0.0.10 release) for supporting the COVID Moonshot (

13412 and 13414 model the interaction of ligands with the target protein and are restricted to newer GPUs, while 13413 and 13415 model the interactions of ligands in solvent and are restricted to older GPUs.

Note: Some fraction of these WUs will fail with NaNs despite the fact that these were all equilibrated and tested locally in the setup and quality control process. We're actively working to improve this, and have greatly reduced the failure rates for each new pair of projects in the 134xx series (each of which only runs for a few days). We do get all of the data in which the WU NaNs and is uploaded back to the server, and are continually analyzing these failures to make systematic improvements for every generation of 134xx projects. No need to post those if the upload has been successful. What we *do* need, however, is reports of anything that goes wrong where the result is *not* uploaded to our servers, like UNKNOWN_ENUM errors on win that indicate segfaults---we don't see those on our end, and are dependent on reports to make sure we can address those issues.

~ John Chodera // MSKCC
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