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Bugfix for bond_style table with MPI #1506

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merged 2 commits into from Jun 11, 2019

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@sniblett402
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commented Jun 11, 2019

Summary

Very small bug fix - an incorrect MPI datatype was causing undefined behaviour for tabulated bond potentials (bond_style table).

Related Issues

None known

Author(s)

Sam Niblett, LBNL

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

No impact

Implementation Notes

The equilibrium bond length of the tabulated potential (tb->r0) was incorrectly specified as an MPI_INT during a broadcast. Therefore, all non-root processes received a truncated value of this parameter. This simple fix produced the expected behaviour for me.

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
  • 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
Bugfix for bond_style table with MPI
Summary

Very small bug fix - an incorrect MPI datatype was causing undefined behaviour for tabulated bond potentials (bond_style table).

Author(s)

Sam Niblett, LBNL

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

No impact

Implementation Notes

The equilibrium bond length of the tabulated potential (tb->r0) was incorrectly specified as an MPI_INT during a broadcast. Therefore, all non-root processes received a truncated value of this parameter. This simple fix produced the expected behaviour for me.
@akohlmey
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good catch. thank you.

@akohlmey akohlmey added this to the Stable Release Summer 2019 milestone Jun 11, 2019

@akohlmey akohlmey added the bugfix label Jun 11, 2019

@stanmoore1 stanmoore1 self-requested a review Jun 11, 2019

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commented Jun 11, 2019

@akohlmey did you mean to assign this to myself and Steve?

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commented Jun 11, 2019

@akohlmey did you mean to assign this to myself and Steve?

no. i made a mistake. i wanted to request reviews.

@akohlmey akohlmey assigned akohlmey and unassigned stanmoore1 and sjplimp Jun 11, 2019

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commented Jun 11, 2019

No worries, that is what I figured.

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yup - good catch

@akohlmey akohlmey merged commit 1c1491e into lammps:master Jun 11, 2019

@sniblett402 sniblett402 deleted the sniblett402:patch-1 branch Jun 17, 2019

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