Unverified Commit 5c2f0ecc authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #2045 from stanmoore1/kk_team_coul 

Fix issue in Kokkos "team" energy
parents feed7302 e10d62c8

src/KOKKOS/atom_vec_kokkos.h

+3 −18
Original line number Diff line number Diff line
@@ -153,15 +153,7 @@ class AtomVecKokkos : public AtomVec { 
       buffer = Kokkos::kokkos_realloc<Kokkos::CudaHostPinnedSpace>(buffer,src.span());

       buffer_size = src.span();

    }

    return mirror_type( buffer ,

                             src.extent(0) ,

                             src.extent(1) ,

                             src.extent(2) ,

                             src.extent(3) ,

                             src.extent(4) ,

                             src.extent(5) ,

                             src.extent(6) ,

                             src.extent(7) );

    return mirror_type(buffer, src.d_view.layout());

  }



  template<class ViewType>
@@ -179,15 +171,8 @@ class AtomVecKokkos : public AtomVec { 
       buffer = Kokkos::kokkos_realloc<Kokkos::CudaHostPinnedSpace>(buffer,src.span()*sizeof(typename ViewType::value_type));

       buffer_size = src.span();

    }

    mirror_type tmp_view( (typename ViewType::value_type*)buffer ,

                             src.extent(0) ,

                             src.extent(1) ,

                             src.extent(2) ,

                             src.extent(3) ,

                             src.extent(4) ,

                             src.extent(5) ,

                             src.extent(6) ,

                             src.extent(7) );

    mirror_type tmp_view((typename ViewType::value_type*)buffer, src.d_view.layout());



    if(space == Device) {

      Kokkos::deep_copy(LMPHostType(),tmp_view,src.h_view),

      Kokkos::deep_copy(LMPHostType(),src.d_view,tmp_view);

src/KOKKOS/pair_kokkos.h

+22 −21
Original line number Diff line number Diff line
@@ -424,15 +424,15 @@ struct PairComputeFunctor { 
          F_FLOAT evdwl = 0.0;

          if (c.eflag) {

            evdwl = factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);

            fev.evdwl += 0.5*evdwl;

            fev_tmp.evdwl += 0.5*evdwl;

          }

          if (c.vflag_either) {

            fev.v[0] += 0.5*delx*delx*fpair;

            fev.v[1] += 0.5*dely*dely*fpair;

            fev.v[2] += 0.5*delz*delz*fpair;

            fev.v[3] += 0.5*delx*dely*fpair;

            fev.v[4] += 0.5*delx*delz*fpair;

            fev.v[5] += 0.5*dely*delz*fpair;

            fev_tmp.v[0] += 0.5*delx*delx*fpair;

            fev_tmp.v[1] += 0.5*dely*dely*fpair;

            fev_tmp.v[2] += 0.5*delz*delz*fpair;

            fev_tmp.v[3] += 0.5*delx*dely*fpair;

            fev_tmp.v[4] += 0.5*delx*delz*fpair;

            fev_tmp.v[5] += 0.5*dely*delz*fpair;

          }

        }

      },fev);
@@ -481,8 +481,8 @@ struct PairComputeFunctor { 


    const int inum = team.league_size();

    const int atoms_per_team = team.team_size();

    int firstatom = team.league_rank()*atoms_per_team;

    int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum;

    const int firstatom = team.league_rank()*atoms_per_team;

    const int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum;

    Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) {



      const int i = list.d_ilist[ii];
@@ -499,6 +499,7 @@ struct PairComputeFunctor { 


      Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,jnum),

        [&] (const int jj, FEV_FLOAT& fev_tmp) {



        int j = neighbors_i(jj);

        const F_FLOAT factor_lj = c.special_lj[sbmask(j)];

        const F_FLOAT factor_coul = c.special_coul[sbmask(j)];
@@ -518,29 +519,29 @@ struct PairComputeFunctor { 
          if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype)))

            fpair+=c.template compute_fcoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);



          fev.f[0] += delx*fpair;

          fev.f[1] += dely*fpair;

          fev.f[2] += delz*fpair;

          fev_tmp.f[0] += delx*fpair;

          fev_tmp.f[1] += dely*fpair;

          fev_tmp.f[2] += delz*fpair;



          F_FLOAT evdwl = 0.0;

          F_FLOAT ecoul = 0.0;

          if (c.eflag) {

            if(rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype))) {

              evdwl = factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);

              ev.evdwl += 0.5*evdwl;

              fev_tmp.evdwl += 0.5*evdwl;

            }

            if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype))) {

              ecoul = c.template compute_ecoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);

              ev.ecoul += 0.5*ecoul;

              fev_tmp.ecoul += 0.5*ecoul;

            }

          }

          if (c.vflag) {

            fev.v[0] += 0.5*delx*delx*fpair;

            fev.v[1] += 0.5*dely*dely*fpair;

            fev.v[2] += 0.5*delz*delz*fpair;

            fev.v[3] += 0.5*delx*dely*fpair;

            fev.v[4] += 0.5*delx*delz*fpair;

            fev.v[5] += 0.5*dely*delz*fpair;

          if (c.vflag_either) {

            fev_tmp.v[0] += 0.5*delx*delx*fpair;

            fev_tmp.v[1] += 0.5*dely*dely*fpair;

            fev_tmp.v[2] += 0.5*delz*delz*fpair;

            fev_tmp.v[3] += 0.5*delx*dely*fpair;

            fev_tmp.v[4] += 0.5*delx*delz*fpair;

            fev_tmp.v[5] += 0.5*dely*delz*fpair;

          }

        }

      },fev);

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