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2 new computes: chunk/spread/atom and reduce/chunk #1089

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merged 6 commits into from Sep 12, 2018

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sjplimp commented Aug 31, 2018

Purpose

New compute chunk/spread/atom and compute reduce/chunk commands.

Author(s)

Steve

Backward Compatibility

N/A

Implementation Notes

Example code is provided in the 2 doc pages which can be added to bench/in.chain
and examples/micelle/in.micelle which illustrate how to use the new commands.

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
  • One or more example input decks are included
  • The source code follows the LAMMPS formatting guidelines

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sjplimp commented Aug 31, 2018

@akohlmey I think the one line I deleted in the last commit in fix ave/chunk should not be set,
since it does not produce peratom output. Am I missing some logical need for it?

@akohlmey akohlmey added the enhancement label Sep 1, 2018

@akohlmey akohlmey added this to the Stable Release Fall 2018 milestone Sep 1, 2018

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akohlmey commented Sep 2, 2018

@sjplimp won't be able to look into this for a while. Starting the LAMMPS tutorial in Indonesia tomorrow.

@akohlmey akohlmey self-requested a review Sep 5, 2018

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akohlmey commented Sep 11, 2018

@sjplimp i suspect that the variable initialization you removed was done to avoid some uninitialized variable access error. i think you are correct to remove the line, but those xxx_freq variables should be initialized in fix.cpp instead. Since those are commonly used with the % operator, they are best initialized to -1 instead of 0, to avoid division by zero and have the operation result 0.

@akohlmey akohlmey assigned rbberger and unassigned akohlmey Sep 11, 2018

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akohlmey left a comment

Made a few, mostly cosmetic changes

@rbberger rbberger merged commit 6ae4bde into master Sep 12, 2018

@rbberger rbberger deleted the spread branch Sep 12, 2018

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