apply PBC before neighbor list update, not after #190
Merged
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This is a bug in GPUMD that can potentially affect a simulation with the following conditions:
delta
= 0.1 A smaller than 81 Angstrom. In principle, ifdelta
< half of the skin distance (usually 1 A), it is potential to cause problems.When this happens, atoms around x = 0 (if this is the problematic direction) will have chance to get fewer number of neighbors than the true value.
To all users: if you think some of your simulations meet the conditions above, we suggest you check the results using the code after this PR.