Commit ce2da506 authored by Tim Mattox's avatar Tim Mattox
Browse files

USER-DPD: renumber AIRs back to 1-7 for ghosts, and just 0 for locals. 

This removes the the distinction between pure and impure locals.
Pure and impure locals messed up the directionality of half neighbor lists,
which turns out is crucial to the approach for SSA with kokkos.
parent 641bb4bb

src/USER-DPD/nbin_ssa.cpp

+11 −11
Original line number Diff line number Diff line
@@ -33,7 +33,7 @@ NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) 
  maxbin_ssa = 0;

  binlist_ssa = NULL;

  binct_ssa = NULL;

  for (int i = 0; i < 9; i++) {

  for (int i = 0; i < 8; i++) {

    gairhead_ssa[i] = -1;

  }

}
@@ -66,7 +66,7 @@ void NBinSSA::bin_atoms() 
  bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2];

  bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2];



  for (i = 0; i < 9; i++) {

  for (i = 0; i < 8; i++) {

    gairhead_ssa[i] = -1;

  }
@@ -83,7 +83,7 @@ void NBinSSA::bin_atoms() 
    int nowned = atom->nlocal; // NOTE: nlocal was set to atom->nfirst above

    for (i = nall-1; i >= nowned; i--) {

      ibin = coord2ssaAIR(x[i]);

      if (ibin < 2) continue; // skip ghost atoms not in AIR

      if (ibin < 1) continue; // skip ghost atoms not in AIR

      if (mask[i] & bitmask) {

        bins[i] = gairhead_ssa[ibin];

        gairhead_ssa[ibin] = i;
@@ -92,7 +92,7 @@ void NBinSSA::bin_atoms() 
  } else {

    for (i = nall-1; i >= nlocal; i--) {

      ibin = coord2ssaAIR(x[i]);

      if (ibin < 2) continue; // skip ghost atoms not in AIR

      if (ibin < 1) continue; // skip ghost atoms not in AIR

      bins[i] = gairhead_ssa[ibin];

      gairhead_ssa[ibin] = i;

    }
@@ -170,14 +170,14 @@ int NBinSSA::coord2ssaAIR(const double *x) 
    if( iy<0 ) return -1; // bottom left/middle/right

    if( (iy==0) && (ix<0)  ) return -1; // left atoms

    if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms

    if( (iy==0) && (ix>0)  ) return 3; // Right atoms

    if( (iy>0)  && (ix==0) ) return 2; // Top-middle atoms

    if( (iy>0)  && (ix!=0) ) return 4; // Top-right and top-left atoms

    if( (iy==0) && (ix>0)  ) return 2; // Right atoms

    if( (iy>0)  && (ix==0) ) return 1; // Top-middle atoms

    if( (iy>0)  && (ix!=0) ) return 3; // Top-right and top-left atoms

  } else { // iz > 0

    if((ix==0) && (iy==0)) return 5; // Back atoms

    if((ix==0) && (iy!=0)) return 6; // Top-back and bottom-back atoms

    if((ix!=0) && (iy==0)) return 7; // Left-back and right-back atoms

    if((ix!=0) && (iy!=0)) return 8; // Back corner atoms

    if((ix==0) && (iy==0)) return 4; // Back atoms

    if((ix==0) && (iy!=0)) return 5; // Top-back and bottom-back atoms

    if((ix!=0) && (iy==0)) return 6; // Left-back and right-back atoms

    if((ix!=0) && (iy!=0)) return 7; // Back corner atoms

  }



  return -2;

src/USER-DPD/nbin_ssa.h

+1 −1
Original line number Diff line number Diff line
@@ -31,7 +31,7 @@ class NBinSSA : public NBinStandard { 


  int *binlist_ssa;          // index in neighlist of 1st local atom in each bin

  int *binct_ssa;            // count of local atoms in each bin

  int gairhead_ssa[9];       // index of 1st ghost atom in each AIR

  int gairhead_ssa[8];       // index of 1st ghost atom in each AIR

  int maxbin_ssa;            // size of binlist_ssa and binct_ssa arrays



  // Bounds of the local atoms in the binhead array

src/USER-DPD/npair_half_bin_newton_ssa.cpp

+2 −2
Original line number Diff line number Diff line
@@ -197,7 +197,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) 


  // loop over AIR ghost atoms, storing their local neighbors

  // since these are ghosts, must check if stencil bin is out of bounds

  for (int airnum = 2; airnum <= 8; airnum++) {

  for (int airnum = 1; airnum <= 7; airnum++) {

    int locAIRct = 0;

    for (i = gairhead_ssa[airnum]; i >= 0; i = bins[i]) {

      n = 0;
@@ -263,7 +263,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) 
      if (ipage->status())

        error->one(FLERR,"Neighbor (ghost) list overflow, boost neigh_modify one");

    }

    list->AIRct_ssa[airnum - 1] = locAIRct;

    list->AIRct_ssa[airnum] = locAIRct;

  }

  list->gnum = gnum;

}

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