Bug #2247
PME forces with SIMD 2xNN tabulated kernels are incorrect
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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
History
#1 Updated by Gerrit Code Review Bot about 3 years ago
Gerrit received a related patchset '1' for Issue #2247.
Uploader: Berk Hess (hess@kth.se)
Change-Id: gromacs~release-2016~I297ad257932eaabe6cf84b17f34ad555921f48b0
Gerrit URL: https://gerrit.gromacs.org/6930
#2 Updated by Aleksei Iupinov about 3 years ago
So how did you test it, for posterity? :-)
#3 Updated by Berk Hess about 3 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 3 years ago
- Status changed from Fix uploaded to Resolved
Applied in changeset 12e9ea41a9cee3fe2ea844044d1d47bb30759b97.
#5 Updated by Mark Abraham about 3 years ago
- Status changed from Resolved to Closed
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