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USER-DPD: Rework SSA to use a new neighbor list structure, ready for Kokkos…

Authored by Tim Mattox <timothy.mattox@engilitycorp.com> on Feb 7 2017, 19:38.

Description

USER-DPD: Rework SSA to use a new neighbor list structure, ready for Kokkos NOTE: pair evaluation order changes, causing numerical differences! Atom pair processing order is fully planned out in npair_half_bin_newton_ssa Makes the SSA neighbor list structure very different. Do not use by others! Each local is in ilist, numneigh, and firstneigh four times instead of once.

Changes LAMMPS core code that had been previously changed for USER-DPD/SSA:
Removes ssaAIR[] from class Atom as it is now unused.
Removes ndxAIR_ssa[] from class NeighList as it is now unused.
Increases length of ilist[], numneigh[], and firstneigh[] if SSA flag set.

Details

Committed
Tim Mattox <timothy.mattox@engilitycorp.com>Feb 22 2017, 21:08
Pushed
jungeOct 19 2017, 09:53
Parents
rLAMMPSab32d136b97e: USER-DPD: SSA with Kokkos: make stencil's sx, sy, sz variables public
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Event Timeline

Tim Mattox <timothy.mattox@engilitycorp.com> committed rLAMMPS4b3197202ba2: USER-DPD: Rework SSA to use a new neighbor list structure, ready for Kokkos… (authored by Tim Mattox <timothy.mattox@engilitycorp.com>).Feb 22 2017, 21:08