Commit 4c6779cb authored by Tim Mattox's avatar Tim Mattox
Browse files

USER-DPD Kokkos: propagate the new neigh_modify options from efaa4c67 

Propogate the efaa4c67 changes to npair_ssa_kokkos from npair_kokkos that
support the new neigh_modify exclude molecule/intra and /inter options.
Note: npair_ssa_kokkos could inherit from npair_kokkos to avoid this kind
of missed change. Unfortunately, inheritance from templated classes is
both tricky and messy, and not worth the complexity in this case, IMHO.
parent b0bba197

src/KOKKOS/npair_ssa_kokkos.cpp

+9 −2
Original line number Diff line number Diff line
@@ -70,6 +70,7 @@ void NPairSSAKokkos<DeviceType>::copy_neighbor_info() 
  k_ex2_bit = neighborKK->k_ex2_bit;

  k_ex_mol_group = neighborKK->k_ex_mol_group;

  k_ex_mol_bit = neighborKK->k_ex_mol_bit;

  k_ex_mol_intra = neighborKK->k_ex_mol_intra;

}



/* ----------------------------------------------------------------------
@@ -217,8 +218,12 @@ int NPairSSAKokkosExecute<DeviceType>::exclusion(const int &i,const int &j, 


  if (nex_mol) {

    for (m = 0; m < nex_mol; m++)

      if (mask(i) & ex_mol_bit(m) && mask(j) & ex_mol_bit(m) &&

          molecule(i) == molecule(j)) return 1;

      if (ex_mol_intra[m]) { // intra-chain: exclude i-j pair if on same molecule

        if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&

            molecule[i] == molecule[j]) return 1;

      } else                 // exclude i-j pair if on different molecules

        if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&

            molecule[i] != molecule[j]) return 1;

  }



  return 0;
@@ -418,6 +423,7 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu 
         nex_mol,

         k_ex_mol_group.view<DeviceType>(),

         k_ex_mol_bit.view<DeviceType>(),

         k_ex_mol_intra.view<DeviceType>(),

         bboxhi,bboxlo,

         domain->xperiodic,domain->yperiodic,domain->zperiodic,

         domain->xprd_half,domain->yprd_half,domain->zprd_half);
@@ -432,6 +438,7 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu 
  k_ex2_bit.sync<DeviceType>();

  k_ex_mol_group.sync<DeviceType>();

  k_ex_mol_bit.sync<DeviceType>();

  k_ex_mol_intra.sync<DeviceType>();

  k_bincount.sync<DeviceType>();

  k_bins.sync<DeviceType>();

  k_gbincount.sync<DeviceType>();

src/KOKKOS/npair_ssa_kokkos.h

+4 −0
Original line number Diff line number Diff line
@@ -76,6 +76,7 @@ class NPairSSAKokkos : public NPair { 
  DAT::tdual_int_1d k_ex1_bit,k_ex2_bit;

  DAT::tdual_int_1d k_ex_mol_group;

  DAT::tdual_int_1d k_ex_mol_bit;

  DAT::tdual_int_1d k_ex_mol_intra;



  // data from NBinSSA class
@@ -123,6 +124,7 @@ class NPairSSAKokkosExecute 
  const int nex_mol;

  const typename AT::t_int_1d_const ex_mol_group;

  const typename AT::t_int_1d_const ex_mol_bit;

  const typename AT::t_int_1d_const ex_mol_intra;



  // data from NBinSSA class
@@ -233,6 +235,7 @@ class NPairSSAKokkosExecute 
        const int & _nex_mol,

        const typename AT::t_int_1d_const & _ex_mol_group,

        const typename AT::t_int_1d_const & _ex_mol_bit,

        const typename AT::t_int_1d_const & _ex_mol_intra,

        const X_FLOAT *_bboxhi, const X_FLOAT* _bboxlo,

        const int & _xperiodic, const int & _yperiodic, const int & _zperiodic,

        const int & _xprd_half, const int & _yprd_half, const int & _zprd_half):
@@ -266,6 +269,7 @@ class NPairSSAKokkosExecute 
    ex1_group(_ex1_group),ex2_group(_ex2_group),

    ex1_bit(_ex1_bit),ex2_bit(_ex2_bit),nex_mol(_nex_mol),

    ex_mol_group(_ex_mol_group),ex_mol_bit(_ex_mol_bit),

    ex_mol_intra(_ex_mol_intra),

    xperiodic(_xperiodic),yperiodic(_yperiodic),zperiodic(_zperiodic),

    xprd_half(_xprd_half),yprd_half(_yprd_half),zprd_half(_zprd_half) {

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