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Collected small bugfixes and updates #1817

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merged 20 commits into from Jan 8, 2020
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akohlmey commented Dec 19, 2019

Summary

This pull request combines multiple small changes and bugfixes

Related Issues

This closes #1797
This closes #1810
This closes #1808

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

No known issues.

Implementation Notes

The following individual changes are included:

  • A bugfix for read_dump too eagerly closing files on MPI ranks not reading them
  • A bugfix for lj/class2/coul/long/gpu where uninitialized data may be accessed
  • A bugfix for USER-INTEL to correctly detect kspace and bond/angle/dihedral/improper style compatibility with hybrid pair styles
  • Some small updates to USER-INTEL to avoid redundant output for hybrid pair styles and refactor some style detection code with regex patterns
  • plug some small memory leaks and uninitialized memory access with hybrid styles
  • Update the truncated AlCu.bop.table file as per discussion on the lammps-users mailing list. The old file was working by chance (the missing parts are all zeroes) until LAMMPS started checking for short reads on reading potential files
  • resolve some whitespace issues in recently merged PRs
  • resolve compilation failures with OpenMP enabled
  • add citation for recently added lj/cut/tip4p/long/gpu
  • silence pre-processor warnings from generic OpenCL headers about an undefined OpenCL target version

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
akohlmey and others added 2 commits Dec 16, 2019
@akohlmey akohlmey added the bugfix label Dec 19, 2019
@akohlmey akohlmey self-assigned this Dec 19, 2019
@akohlmey akohlmey mentioned this pull request Dec 19, 2019
0 of 10 tasks complete
@akohlmey akohlmey changed the title Collected small bugfixes andupdates Collected small bugfixes and updates Dec 19, 2019
akohlmey added 5 commits Dec 20, 2019
…ss code
…or hybrid styles
@akohlmey akohlmey marked this pull request as ready for review Jan 3, 2020
@akohlmey akohlmey requested a review from sjplimp as a code owner Jan 3, 2020
@akohlmey akohlmey requested a review from wmbrownIntel Jan 3, 2020
@akohlmey akohlmey requested review from donatas-surblys and sjplimp and removed request for sjplimp Jan 3, 2020
@sjplimp
sjplimp approved these changes Jan 3, 2020
akohlmey added 5 commits Jan 6, 2020
@akohlmey akohlmey added the gpu_package label Jan 6, 2020
akohlmey added 7 commits Jan 7, 2020
@akohlmey akohlmey requested a review from ndtrung81 as a code owner Jan 8, 2020
@akohlmey akohlmey mentioned this pull request Jan 8, 2020
9 of 10 tasks complete
@akohlmey akohlmey merged commit 18a0cd3 into lammps:master Jan 8, 2020
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@akohlmey akohlmey deleted the akohlmey:collected-small-fixes branch Jan 8, 2020
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