[GPU, Core22] COVID Moonshot Sprint 11: 13458-9 to FAH

[JohnChodera]

Projects 13458 and 13459 are moving to full FAH for COVID Moonshot Sprint 11, which aims to quickly prioritize modifications to spirocyclic scaffolds for synthesis.

Project 13458 simulates the small molecule antiviral bound to the SARS-CoV-2 Mpro dimer in solution, and is aimed at "wide" GPUs.
Project 13459 simulates the small molecule antiviral in solution, and is aimed at "narrow" GPUs.

Read more about Sprint 11 and the COVID Moonshot here: https://foldingathome.org/2021/12/27/co ... -sprint-11

~ John Chodera // MSKCC

[JohnChodera]

We're investigating a number of failures that end with:

Code: Select all

  Performing initial sanity checks before starting work...
  Comparing forces and energies between initial State and CPU...
  Comparing forces and energies between GPU and CPU...
ERROR:Discrepancy: Forces are blowing up! 0 0

and will have an update on Tue 28 Dec.

~ John Chodera // MSKCC

[JohnChodera]

These failures seem to be confined to a couple of specific machines, so we're continuing with the Sprint as planned and will try to contact the team running them.

~ John Chodera // MSKCC