- Jun 20, 2017
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Steve Plimpton authored
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sjplimp authored
minor changes to NEB doc pages and examples
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Axel Kohlmeyer authored
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Steve Plimpton authored
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sjplimp authored
Implement workaround for NVCC incompatibilities with OpenMP directives
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sjplimp authored
Updates for USER-INTEL package and NEB command flags/docs updates and issues
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sjplimp authored
Refactor Dump and Irregular classes to remove static class members
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- Jun 19, 2017
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Axel Kohlmeyer authored
this version eliminates the need for the PBCconnected list and avoids having to access the spec_atom array for ghost atoms
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to ignore unsupported directives
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Axel Kohlmeyer authored
removed are: - DOS/Windows text format carriage return characters (^M) - tabs replaced with spaces (tabs are evil!!) - trailing whitespace
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Emile Maras authored
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Emile Maras authored
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- Jun 17, 2017
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Axel Kohlmeyer authored
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Steve Plimpton authored
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- Jun 16, 2017
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Steve Plimpton authored
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Axel Kohlmeyer authored
-DLMP_USE_LIBC_QSORT will use qsort() from libc to sort (requires static/global variables). -DLMP_USE_MERGE_SORT will use a plain merge sort. slightly slower for expensive comparisons. -DLMP_USE_HYBRID_SORT will use hybrid merge sort. faster than merge sort (no static/global variables)
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sjplimp authored
recover running USER-DPD with USER-OMP and suffixes
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Axel Kohlmeyer authored
- use insertion sort to pre-sort data in 32-element chunks - swap pointers between merge runs instead of copying the data
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- Jun 15, 2017
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Axel Kohlmeyer authored
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sjplimp authored
Refactor ring communication to no longer require static class variables
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sjplimp authored
Bugfix in AIREBO as reported in #59 by @KammIma
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sjplimp authored
Collected small changes
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Axel Kohlmeyer authored
This reverts commit 06612300.
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sjplimp authored
Affiliation Update for USER-CGDNA
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sjplimp authored
Added compute_scalar to fix_grem
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sjplimp authored
Implemented pair style vashishta in GPU package
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sjplimp authored
Refactoring of USER-TALLY computes to handle sparse/hybrid system for many processors plus bugfixes
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sjplimp authored
Refactor and bugfix for some TIP4P pair styles
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sjplimp authored
Updated NetCDF dump style (dump netcdf)
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sjplimp authored
Kokkos library update to v2.03.05
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sjplimp authored
Some extensions/cleanup in USER-MANIFOLD
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sjplimp authored
Add `reinit` keyword to rigid body fixes
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sjplimp authored
Implement check whether commands or styles try to change cached properties in rigid body integrators
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sjplimp authored
Remove unnecessary thread fences in Kokkos package
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sjplimp authored
Integrate compute cnp/atom contributed by Paulo Branicio (USC)
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sjplimp authored
add "atomonly" optimized neighbor list build styles to USER-OMP
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sjplimp authored
Using correct ndegree instead of nnn
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