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Task #2909

Updated by Szilárd Páll over 1 year ago

Both outer and especially inner pair list can end up being used beyond their intended lifetime for which the original cutoff distance buffer was calculated. calculated for. This would cause an increased drift that would be particularly hard to notice.

The mechanisms needed to ensure that the outer and inner lists are re-generated before they expire are different, in particular with chunked rolling pruning on GPUs.

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The discussion originally came up here: https://gerrit.gromacs.org/#/c/9327/9/src/gromacs/nbnxm/pairlistsets.h@97
where Berk expressed the opinion that it is not possible to track the "age" of a list as it does not have one (only the coordinates do), while Szilard thought that the list, as a proximity relationship structure does have an age and that the coordinates are stored separately is in a way just an implementation detail.

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