Skip to content
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

Support using a variable instead of a constant interval for fix print #1449

Merged
merged 1 commit into from May 6, 2019

Conversation

@akohlmey
Copy link
Member

commented May 4, 2019

Summary

With the changes in this PR, fix print supports using an equal-style variable (or compatible) to compute the steps when to print its output.

Related Issues

closes #1442
a similar feature was also requested in lammps-users

Author(s)

Axel Kohlmeyer (Temple U)

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

yes

Implementation Notes

This follows the logic of the thermo command. When using the variable, nevery is set to 1 and the test if output should be generated is at the beginning of the end_of_step() method, which will be called every step.

Perhaps we should have two additional, optional keywords (first, last) with yes/no values, that would trigger output on the first or last step of a run, similar to how thermo output works.

Post Submission Checklist

  • The feature or features in this pull request is complete
  • Licensing information is complete
  • Corresponding author information is complete
  • The source code follows the LAMMPS formatting guidelines
  • Suitable new documentation files and/or updates to the existing docs are included
  • The added/updated documentation is integrated and tested with the documentation build system
  • The feature has been verified to work with the conventional build system
  • The feature has been verified to work with the CMake based build system

@akohlmey akohlmey added the enhancement label May 4, 2019

@akohlmey akohlmey added this to the Stable Release Spring 2019 milestone May 4, 2019

@akohlmey akohlmey requested review from rbberger, athomps, stanmoore1 and sjplimp May 4, 2019

@akohlmey akohlmey self-assigned this May 4, 2019

@athomps

athomps approved these changes May 4, 2019

Copy link
Contributor

left a comment

Looks good.

@akohlmey akohlmey merged commit a87d8e1 into lammps:master May 6, 2019

6 checks passed

lammps/pull-requests/build-docs-pr head run ended
Details
lammps/pull-requests/cmake/cmake-serial-pr head run ended
Details
lammps/pull-requests/kokkos-omp-pr 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-print-w-variable-step branch May 6, 2019

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
2 participants
You can’t perform that action at this time.