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Bug #2247

PME forces with SIMD 2xNN tabulated kernels are incorrect

Added by Berk Hess about 2 years ago. Updated about 2 years ago.

Status:
Closed
Priority:
High
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

This likely did not affect any production runs, since no architecture used this combination by default, it could only be chosen by environment variables.
But AVX512 will use this by default from release-2016.4 onward.

Associated revisions

Revision 12e9ea41 (diff)
Added by Berk Hess about 2 years ago

Fix nbnxn SIMD 2xNN PME tabulated kernel

This kernel produced completety incorrect forces and slightly
incorrect energies.
This kernel was not (yet) selected by default in a 2016 release.

Fixes #2247

Change-Id: I297ad257932eaabe6cf84b17f34ad555921f48b0

History

#1 Updated by Gerrit Code Review Bot about 2 years ago

Gerrit received a related patchset '1' for Issue #2247.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2016~I297ad257932eaabe6cf84b17f34ad555921f48b0
Gerrit URL: https://gerrit.gromacs.org/6930

#2 Updated by Aleksei Iupinov about 2 years ago

So how did you test it, for posterity? :-)

#3 Updated by Berk Hess about 2 years ago

  • Status changed from In Progress to Fix uploaded

Roland found this.
I tested it using the env.vars. GMX_NBNXN_SIMD_2XNN=1 GMX_NBNXN_EWALD_TABLE=1

#4 Updated by Berk Hess about 2 years ago

  • Status changed from Fix uploaded to Resolved

#5 Updated by Mark Abraham about 2 years ago

  • Status changed from Resolved to Closed

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