- Jan 20, 2017
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sjplimp authored
USER-DPD another zero compute optimization
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Steve Plimpton authored
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- Jan 18, 2017
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Tim Mattox authored
This relates to commit 4eb08a58 that was applied to pair_dpd_fdt_energy
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Tim Mattox authored
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sjplimp authored
Added source code and documentation for USER-CGDNA
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sjplimp authored
USER-DPD: Skip a0*stuff computations, if a0 was set to zero in pair_coeff
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sjplimp authored
USER-DPD: bugfix for a segfault when using MOLECULE and DPD together.
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- Jan 17, 2017
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Tim Mattox authored
This saves around 10% of the runtime for many of our tests using SSA.
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Tim Mattox authored
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Steve Plimpton authored
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sjplimp authored
Fixes for srp example
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sjplimp authored
Neighbor fixes
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sjplimp authored
Bugfix in the fix_ipi initialization - prevents multiple open_socket calls
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sjplimp authored
Make fix_qeq_reax_kokkos request its own neighbor list
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sjplimp authored
Make fix_rx request its own neighbor list
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sjplimp authored
Updated the reference for the flow/gauss method
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sjplimp authored
Coord atom orientorder atom enhancements
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sjplimp authored
USER-DPD: fix a typo in the DPD-H example input; update reference output.
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sjplimp authored
Collected small bugfixes
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sjplimp authored
print the last input line, when error->all() is called
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sjplimp authored
Updating Kokkos lib
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sjplimp authored
Updated images of succesful merge.
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Steve Plimpton authored
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- Jan 16, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
rather than adjusting the communication cutoff, we just print out the minimum value needed and error out i suspect, this communication cutoff adjustment was included into the code before it was possible to separately set it via comm_modify. stopping with an error message printing the needed/current value is cleaner, in keeping with other modules in LAMMPS and much less problematic.
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Michele Ceriotti authored
Included a flag to prevent multiple open_socket calls if run is included multiple times in the LAMMPS input
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- Jan 15, 2017
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Axel Kohlmeyer authored
fix for bug with compute rdf with pair reax/c. we must not copy a neighbor list, if newton settings are not compatible an alternate route to address this issue would be to allow an "ANY" setting for neighbor list requests and then query the neighbor list for newton setting instead of the force class.
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- Jan 14, 2017
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Stan Gerald Moore (stamoor) authored
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Stan Gerald Moore (stamoor) authored
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Axel Kohlmeyer authored
during setup, checking timestep doesn't seem to be sufficient. comparing bins and stencil point, too. in addition, relevant pointers were not properly initialized to NULL
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Axel Kohlmeyer authored
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- Jan 13, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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