Commit 4b4bc7dc authored by Tim Mattox's avatar Tim Mattox
Browse files

USER-DPD: specialize PairTableRXKokkos's compute_all_items() on NEWTON_PAIR 

No noticable performance change, but it does eliminate a deep conditional.
parent d5eceebf

src/KOKKOS/pair_table_rx_kokkos.cpp

+69 −41
Original line number Diff line number Diff line
@@ -514,9 +514,8 @@ compute_item( 
  return ev;

}



template<class DeviceType, int NEIGHFLAG, bool STACKPARAMS, int TABSTYLE>

template<class DeviceType, int NEIGHFLAG, bool STACKPARAMS, int TABSTYLE, int NEWTON_PAIR>

static void compute_all_items(

    int newton_pair,

    EV_FLOAT& ev,

    int nlocal,

    int inum,
@@ -560,42 +559,23 @@ static void compute_all_items( 
  if (eflag || vflag) {

    Kokkos::parallel_reduce(inum,

    LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) {

      if (newton_pair) {

        energy_virial +=

          compute_item<DeviceType,NEIGHFLAG,STACKPARAMS,TABSTYLE,1,1>(

            i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type,

            mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

            special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

            d_table_const, eflag, eflag_atom,

            vflag, vflag_global, vflag_atom, v_vatom, v_eatom);

      } else {

        energy_virial +=

          compute_item<DeviceType,NEIGHFLAG,STACKPARAMS,TABSTYLE,1,0>(

          compute_item<DeviceType,NEIGHFLAG,STACKPARAMS,TABSTYLE,1,NEWTON_PAIR>(

            i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type,

            mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

            special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

            d_table_const, eflag, eflag_atom,

            vflag, vflag_global, vflag_atom, v_vatom, v_eatom);

      }

    }, ev);

  } else {

    Kokkos::parallel_for(inum,

    LAMMPS_LAMBDA(int i) {

      if (newton_pair) {

        compute_item<DeviceType,NEIGHFLAG,STACKPARAMS,TABSTYLE,0,1>(

            i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type,

            mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

            special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

            d_table_const, eflag, eflag_atom,

            vflag, vflag_global, vflag_atom, v_vatom, v_eatom);

      } else {

        compute_item<DeviceType,NEIGHFLAG,STACKPARAMS,TABSTYLE,0,0>(

        compute_item<DeviceType,NEIGHFLAG,STACKPARAMS,TABSTYLE,0,NEWTON_PAIR>(

            i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type,

            mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

            special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

            d_table_const, eflag, eflag_atom,

            vflag, vflag_global, vflag_atom, v_vatom, v_eatom);

      }

    });

  }

}
@@ -678,55 +658,103 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in) 
  EV_FLOAT ev;

  if(atom->ntypes > MAX_TYPES_STACKPARAMS) {

    if (neighflag == HALFTHREAD) {

      compute_all_items<DeviceType,HALFTHREAD,false,TABSTYLE>(

          newton_pair, ev, nlocal,

          l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

      if (newton_pair) {

        compute_all_items<DeviceType,HALFTHREAD,false,TABSTYLE,1>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      } else {

        compute_all_items<DeviceType,HALFTHREAD,false,TABSTYLE,0>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      }

    } else if (neighflag == HALF) {

      compute_all_items<DeviceType,HALF,false,TABSTYLE>(

          newton_pair, ev, nlocal,

          l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

      if (newton_pair) {

        compute_all_items<DeviceType,HALF,false,TABSTYLE,1>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      } else {

        compute_all_items<DeviceType,HALF,false,TABSTYLE,0>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      }

    } else if (neighflag == FULL) {

      compute_all_items<DeviceType,FULL,false,TABSTYLE>(

          newton_pair, ev, nlocal,

          l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

      if (newton_pair) {

        compute_all_items<DeviceType,FULL,false,TABSTYLE,1>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      } else {

        compute_all_items<DeviceType,FULL,false,TABSTYLE,0>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      }

    }

  } else {

    if (neighflag == HALFTHREAD) {

      compute_all_items<DeviceType,HALFTHREAD,true,TABSTYLE>(

          newton_pair, ev, nlocal,

          l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

      if (newton_pair) {

        compute_all_items<DeviceType,HALFTHREAD,true,TABSTYLE,1>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      } else {

        compute_all_items<DeviceType,HALFTHREAD,true,TABSTYLE,0>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      }

    } else if (neighflag == HALF) {

      compute_all_items<DeviceType,HALF,true,TABSTYLE>(

          newton_pair, ev, nlocal,

          l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

      if (newton_pair) {

        compute_all_items<DeviceType,HALF,true,TABSTYLE,1>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      } else {

        compute_all_items<DeviceType,HALF,true,TABSTYLE,0>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      }

    } else if (neighflag == FULL) {

      compute_all_items<DeviceType,FULL,true,TABSTYLE>(

          newton_pair, ev, nlocal,

          l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

      if (newton_pair) {

        compute_all_items<DeviceType,FULL,true,TABSTYLE,1>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      } else {

        compute_all_items<DeviceType,FULL,true,TABSTYLE,0>(

          ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,

          x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,

          special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,

          d_table_const, eflag, eflag_atom,

          vflag, vflag_global, vflag_atom, d_vatom, d_eatom);

      }

    }

  }

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