New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Enable use of fix halt for minimizations #1164

Merged
merged 2 commits into from Oct 23, 2018

Conversation

Projects
None yet
2 participants
@akohlmey
Copy link
Member

akohlmey commented Oct 19, 2018

Purpose

Fix halt can now also be used with minimizations

Author(s)

Axel Kohlmeyer (Temple U)

Backward Compatibility

n/a

Implementation Notes

Since minimization has no equivalent to Fix::end_of_step(), we use Fix::min_post_force() and use a check, that this function is called only once per (outer) minimization step.

Post Submission Checklist

Please check the fields below as they are completed

  • The feature or features in this pull request is complete
  • Suitable new documentation files and/or updates to the existing docs are included
  • The source code follows the LAMMPS formatting guidelines

@akohlmey akohlmey added this to the Stable Release Fall 2018 milestone Oct 19, 2018

@akohlmey akohlmey self-assigned this Oct 19, 2018

@akohlmey akohlmey requested review from rbberger , stanmoore1 and sjplimp Oct 19, 2018

@sjplimp
Copy link
Contributor

sjplimp left a comment

looks good

@akohlmey akohlmey merged commit 6107f00 into lammps:master Oct 23, 2018

5 checks passed

lammps/pull-requests/build-docs-pr head run ended
Details
lammps/pull-requests/kokkos_omp head run ended
Details
lammps/pull-requests/openmpi-pr head run ended
Details
lammps/pull-requests/serial-pr head run ended
Details
lammps/pull-requests/shlib-pr head run ended
Details

@akohlmey akohlmey deleted the akohlmey:fix-halt-for-minimize branch Oct 23, 2018

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment