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Bug #2728

Fix NB kernel picking

Added by Mark Abraham 18 days ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
core library
Target version:
Affected version - extra info:
all versions with verlet scheme support before 2020
Affected version:
Difficulty:
uncategorized
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Description

As noted at https://gerrit.gromacs.org/#/c/8200/40/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_common.h@86, there are array entries missing from the CPU kernel tables in nbnxn_kernel_ref.h for kernel flavours that we don't actually use on the CPU, which would be UB. We should either fix that so the array entries are initialized, and that they can't be accessed by such coulkt and vdwkt, or that they fall back to less efficient flavours (if that is possible).

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