Skip to content

Conversation

@drroe
Copy link
Contributor

@drroe drroe commented Dec 16, 2020

As pointed out by a user, the RDF calculated by radial can end up with negative values for long trajectories. This is due to overflow (see #866). This PR changes the underlying type to unsigned long to fix this issue.

Also fixes a bug in MPI where the volume was not being properly summed across processes.

Also fixes up the online help and manual entry for ired (adds keywords which were omitted).

@drroe drroe added the bugfix label Dec 16, 2020
@drroe drroe self-assigned this Dec 16, 2020
@AmberJenkins
Copy link
Collaborator

The PGI build in Jenkins failed.

@drroe drroe merged commit d3f4ea1 into Amber-MD:master Dec 16, 2020
@drroe drroe deleted the fix-radial-negative-rdf branch December 16, 2020 16:45
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants