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DD : working on testing MIG splitting on Lilac A100. A100s can be split 7 ways, I’m working with MSKCC HPC staff, we’re going to test performance soon. Will report on results and we can make a decision as to whether we want to do more MIG splitting on Iris (they don’t want to do it on lilac since it’s being decommissioned). JE – Soft announcement that OpenFE 1.0 is released. Still needs a little testing but the release is out in the wild. DD – Gotcha, We can start rolling this out into runner images in the next week. No estimate for difficulty yet - might be easy, might be hard and require lots of fixes/work for previous work. JW – IIRC, we’ve decided that reverse compatibility isn’t a guarantee during this early development. So if it’d be a lot of work to integrate old results into the new server, it’d be fine if we dump the current state to something read-only, and start from a clean slate moving forward. DD – Right, we don’t have data lifecycle defined yet. I think we had an open issue for archival-style export (#246). We’re planning to address this in the next major release (might just be a recommendation/method for result archival) JW – Ok, as you move forward, if it looks like reverse compatibility would be hugely painful, OpenFF is willing to cut a lot of slack in the interest of keeping forward velocity, just let us know. DD – Could keep an old server hot in a read-only mode. I’ll let you know how this goes. MH + JE – Full release announcement (on social media etc) may come some time next week. Doing final polishing/checking like ensuring tutorial is happy.
JW – Feasibility of trying to run PLB set before annual meeting to show “hey, look what we can do”? I have low certainty about how the upgrade will go and want to see if this would be more trouble than it’s worth. Right now when we put together presentation/posters, the FE calcs are just with limited FFs/targets. But I’d love to have a single massive study that shows all targets on all force fields. MH – Might be possible with a single target. But not with all targets. … DD – Once we have OPenFE and GUFE 1.0 integrated and compute on F@H, this might be really feasible. JW – Thanks everyone for the feedback, I’m not going to push for action on this before the annual meeting, but I’d love to restart this conversation once we’re humming along later in the year. … JE – In the OpenFE benchmarking project, one big goal we’re discussing would be to have a NEW PLB set with contributions from industry partners. Lots of little steps involved, I’ll update you as this progresses.
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