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Merge branch 'merge-pull-150' into lammps-icms

Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Aug 28 2016, 05:07.

Description

Merge branch 'merge-pull-150' into lammps-icms

From Anders Hafreager:

As discussed today, an optimized vashishta implementation with 2
optimizations. Both optimizations increases performance by a total
factor 3.

  1. tabulated 2-body forces. Simulation time (in.sio2 with 10k timesteps)

went from 155.8 secs to 80.51 secs. See attached .zip-file for output.

  1. building a new short range 3-body neighbor list when looping through

2-body neighborlist. Since 3-body cutoff is 2.6Å and 2-body is 10Å for
SiO2, we can skip many 3-body triplets that are out of cutoff.
Simulation time went from 80.51 secs to 51.71 secs.

I also added a pair_modify table yes/no [tableSize] command. USER-OMP
version is also updated.

Additional optimizations, cleanups, and documentation by akohlmey@gmail.com

Event Timeline

Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPS58fc3e994c66: Merge branch 'merge-pull-150' into lammps-icms (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Aug 28 2016, 05:07

Merged Changes

CommitAuthorDetailsCommitted
39cec5cc191eAxel Kohlmeyer
Update documentation for tabulation in vashista pair style 
Aug 28 2016
4a7d389f42a4Axel Kohlmeyer
optimize twobody term by passing a const reference instead of a pointer 
Aug 28 2016
3ca518703c83Axel Kohlmeyer
updated and slightly refactored tabulation for vashishta pair style 
Aug 28 2016
67ded259f270Axel Kohlmeyer
Merge branch 'optimized_vashishta' of https://github.com/andeplane/lammps into… 
Aug 28 2016
97ffbb68fd89Anders Hafreager
Added curly brackets and spaces for better code readability 
Aug 22 2016
001c559a261bAnders Hafreager
Fixed so tabulated pair_vashishta uses same pair_modify command style as other… 
Aug 22 2016
a27c2759b488Anders Hafreager
Remembering to clean up memory with new arrays in vashishta. 
Aug 17 2016
233a1c3e84a3Anders Hafreager
Added 3-body neighbor list building for faster short range 3 body forces. 
Aug 17 2016
08228bd62d12Anders Hafreager
Added tabulated version of vashishta potential 
Aug 17 2016