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FoldingAtHome / openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.
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Update to OpenMM 7.2 code? #23

Closed jchodera closed 4 years ago

jchodera commented 6 years ago

@peastman : While OpenMM 7.2 has just been released, the non-forcefield code has been super stable for quite some time. What do you think about updating the core code to match 7.2 and pushing ahead with a modern core 22? @gbowman can help coordinate, and hopefully @jcoffland should be able to lead in putting this together.

peastman commented 6 years ago

Sounds good.

jchodera commented 6 years ago

Tagging @gbowman and @peastman: It would be great to get this updated and see if we can have @jcoffland take a stab at building core22 from the 7.2.1-based OpenMM release.

peastman commented 6 years ago

What are you waiting on me for?

jchodera commented 6 years ago

Was there anything special needed to update this fork? I can't recall why we needed a separate fork in the first place and was hoping you recalled what needed to be done. I am happy to take a stab at it!

peastman commented 6 years ago

I think it was just so we could have a stable version for building the core against, and could add individual fixes to it without needing to pull in all changes from the main repository. Since we're now starting a new core, let's begin over from the 7.2.1 code.

jchodera commented 6 years ago

I've just updated this to track the 7.2_branch from http://github.com/pandegroup/openmm

peastman commented 6 years ago

If core22 is going to be based on OpenMM 7.2.2, we should also merge in https://github.com/pandegroup/openmm/pull/2102. That's the fix for the CUDA error that occasionally showed up in large systems.

jchodera commented 6 years ago

Will there be a 7.2.3, or should we just pull in that change?

peastman commented 6 years ago

No idea whether we'll do a 7.2.3. For now, go ahead and pull that change in.