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Add Hyper-dynamics to REPLICA package #1202

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merged 19 commits into from Nov 13, 2018

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sjplimp commented Nov 12, 2018

Purpose

Adding code to run hyperdynamics (time acceleration algorithm from Art Voter) in either global or local mode, in parallel.

Author(s)

Steve

Backward Compatibility

N/A

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

Further Information, Files, and Links

Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)

@sjplimp sjplimp assigned akohlmey and unassigned sjplimp Nov 13, 2018

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sjplimp commented Nov 13, 2018

@akohlmey ok, ready for you to take a look

double histo_delta,invhisto_delta,histo_lo;
bigint *histo,*allhisto;

// DEBUG: MPI data struct for finding min/max bias coeffs via Allreduce

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akohlmey Nov 13, 2018

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@sjplimp is this still needed?

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akohlmey commented Nov 13, 2018

@sjplimp had to correct your last minute changes to the include statements.

@akohlmey akohlmey changed the title Hyper Add Hyper-dynamics to REPLICA package Nov 13, 2018

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akohlmey commented Nov 13, 2018

@sjplimp there seems to be some (commented out?) debug code left around and some "NOTE" comments with possibly open (or not?) questions. Do you want to remove this before merging? Handing it back to you in case the answer is "yes".

@akohlmey akohlmey removed their assignment Nov 13, 2018

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sjplimp commented Nov 13, 2018

@akohlmey good catch on the doc page old Section syntax. I removed the DEBUG code/comments.
I want to leave the NOTEs b/c they refer to developer issues we may want to address or add at some point.

@sjplimp sjplimp assigned akohlmey and unassigned sjplimp Nov 13, 2018

@akohlmey akohlmey self-requested a review Nov 13, 2018

@akohlmey akohlmey merged commit b1186a9 into master Nov 13, 2018

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@akohlmey akohlmey deleted the hyper branch Nov 14, 2018

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