Fix tutorial04 API #485
Fix tutorial04 API #485
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I will try to finally take a look at this next week. Could you confirm my understanding that this relies on running simulations, i.e. should be run on a cluster or workstation with access to GPU compute? |
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Curious - does 1.9.5 make this all work again? |
It runs on my windows 11 laptop running cuda inside WSL-2. I believe it should run on any standard linux + cuda workstation. I didn't try the DaskJobQueueBackend because I have no access to that type of resources. The latest commits has been validated with a fresh install of openff-toolkit 0.12 + evalutor 0.4.2 + forcebalance 1.9.5 |
Yes, it works now... I was editing my comment and your comment popped up at exactly the same moment :) |
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Excellent, hope to have some time this week to once this over and think about how it should be deployed. Not sure if a new patch release is in order. |
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@wenyan4work were you able to get the simulations in the latter part of tutorial 2 working? I won't ask you to run them to completion but I'm curious if they were able to start without error and if it seemed like they were actually using your laptop's hardware (especially if you have a discrete GPU) |
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I did run all tutorials to completion (openmm7.7) and the gpu on my laptop
is utilized. The simulation in the tutorial includes HVap, where the gas
phase is always on cpu so you may see the gpu idle for sometime during the
simulation.
…On Mon, Feb 13, 2023 at 12:51 Matt Thompson ***@***.***> wrote:
@wenyan4work <https://github.com/wenyan4work> were you able to get the
simulations in the latter part of tutorial 2 working? I won't ask you to
run them to completion but I'm curious if they were able to start without
error and if it seemed like they were actually using your laptop's hardware
(especially if you have a discrete GPU)
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Could you upload the JSON files that are written out at the end of each of the tutorials? |
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Okay - I finally got CUDA up and running on my Windows box so they're churning along. If you have the files handy and feel like sharing I'd still like to use them to double-check mine, but I'm not asking you to re-run the simulations on my account. |
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Thanks for your contribution! It is included in #499 with some other housekeeping. |
Description
update api of tutorial04, partially resolves #480
forcebalance 1.9.4 doesn't work properly with evaluator 0.4.1, so this fix sticks to 1.9.3+0.3.9
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