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Fix issue #180 #181

Merged
merged 1 commit into from
Oct 11, 2023
Merged

Fix issue #180 #181

merged 1 commit into from
Oct 11, 2023

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lohedges
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@lohedges lohedges commented Oct 6, 2023

This PR closes #180 by ensuring that the gpu configuration option for SOMD is always set to zero, i.e. we are using a single GPU job with whatever is the first visible device. This used to be the case when the code was first written, but somewhen it appears to have been set to the actual value of the first CUDA_VISIBLE_DEVICES entry.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

Suggested reviewers:

@jasmin-guven, @annamherz

@lohedges lohedges temporarily deployed to biosimspace-build October 6, 2023 15:57 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build October 6, 2023 15:57 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build October 6, 2023 15:57 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build October 6, 2023 15:57 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build October 6, 2023 15:57 — with GitHub Actions Inactive
@lohedges lohedges merged commit 527b5f6 into devel Oct 11, 2023
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@lohedges lohedges deleted the fix_180 branch October 11, 2023 09:05
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[BUG] BSS.FreeEnergy.Relative() automatically sets GPU index in somd.cfg
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