Commit faa21a05 authored by Stan Moore's avatar Stan Moore
Browse files

Add data duplication to pair_sw_kokkos

parent d9fb37e2

src/KOKKOS/pair_sw_kokkos.cpp

+58 −34
Original line number Diff line number Diff line
@@ -115,6 +115,17 @@ void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  d_numneigh = k_list->d_numneigh;

  d_neighbors = k_list->d_neighbors;



  need_dup = lmp->kokkos->need_dup<DeviceType>();

  if (need_dup) {

    dup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);

    dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);

    dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);

  } else {

    ndup_f     = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);

    ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);

    ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);

  }



  copymode = 1;



  EV_FLOAT ev;
@@ -160,6 +171,9 @@ void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
    ev_all += ev;

  }



  if (need_dup)

    Kokkos::Experimental::contribute(f, dup_f);



  if (eflag_global) eng_vdwl += ev_all.evdwl;

  if (vflag_global) {

    virial[0] += ev_all.v[0];
@@ -171,11 +185,15 @@ void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  }



  if (eflag_atom) {

    if (need_dup)

      Kokkos::Experimental::contribute(d_eatom, dup_eatom);

    k_eatom.template modify<DeviceType>();

    k_eatom.template sync<LMPHostType>();

  }



  if (vflag_atom) {

    if (need_dup)

      Kokkos::Experimental::contribute(d_vatom, dup_vatom);

    k_vatom.template modify<DeviceType>();

    k_vatom.template sync<LMPHostType>();

  }
@@ -222,9 +240,10 @@ template<int NEIGHFLAG, int EVFLAG> 
KOKKOS_INLINE_FUNCTION

void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeHalf<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {



  // The f array is atomic

  // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial



  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;

  auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);

  auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();



  F_FLOAT delr1[3],delr2[3],fj[3],fk[3];

  F_FLOAT evdwl = 0.0;
@@ -777,17 +796,19 @@ void PairSWKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j 
{

  const int VFLAG = vflag_either;



  // The eatom and vatom arrays are atomic for half/thread neighbor list

  // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial



  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();

  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();

  auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);

  auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();



  auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);

  auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();



  if (eflag_atom) {

    const E_FLOAT epairhalf = 0.5 * epair;

    v_eatom[i] += epairhalf;

    a_eatom[i] += epairhalf;

    if (NEIGHFLAG != FULL)

      v_eatom[j] += epairhalf;

      a_eatom[j] += epairhalf;

  }



  if (VFLAG) {
@@ -817,20 +838,20 @@ void PairSWKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j 
    }



    if (vflag_atom) {

      v_vatom(i,0) += 0.5*v0;

      v_vatom(i,1) += 0.5*v1;

      v_vatom(i,2) += 0.5*v2;

      v_vatom(i,3) += 0.5*v3;

      v_vatom(i,4) += 0.5*v4;

      v_vatom(i,5) += 0.5*v5;

      a_vatom(i,0) += 0.5*v0;

      a_vatom(i,1) += 0.5*v1;

      a_vatom(i,2) += 0.5*v2;

      a_vatom(i,3) += 0.5*v3;

      a_vatom(i,4) += 0.5*v4;

      a_vatom(i,5) += 0.5*v5;



      if (NEIGHFLAG != FULL) {

        v_vatom(j,0) += 0.5*v0;

        v_vatom(j,1) += 0.5*v1;

        v_vatom(j,2) += 0.5*v2;

        v_vatom(j,3) += 0.5*v3;

        v_vatom(j,4) += 0.5*v4;

        v_vatom(j,5) += 0.5*v5;

        a_vatom(j,0) += 0.5*v0;

        a_vatom(j,1) += 0.5*v1;

        a_vatom(j,2) += 0.5*v2;

        a_vatom(j,3) += 0.5*v3;

        a_vatom(j,4) += 0.5*v4;

        a_vatom(j,5) += 0.5*v5;

      }

    }

  }
@@ -853,17 +874,20 @@ void PairSWKokkos<DeviceType>::ev_tally3(EV_FLOAT &ev, const int &i, const int & 


  const int VFLAG = vflag_either;



// The eatom and vatom arrays are atomic for half/thread neighbor list

  // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial



  auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);

  auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();



  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();

  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();

  auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);

  auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();



  if (eflag_atom) {

    epairthird = THIRD * (evdwl + ecoul);

    v_eatom[i] += epairthird;

    a_eatom[i] += epairthird;

    if (NEIGHFLAG != FULL) {

      v_eatom[j] += epairthird;

      v_eatom[k] += epairthird;

      a_eatom[j] += epairthird;

      a_eatom[k] += epairthird;

    }

  }
@@ -885,18 +909,18 @@ void PairSWKokkos<DeviceType>::ev_tally3(EV_FLOAT &ev, const int &i, const int & 
    }



    if (vflag_atom) {

      v_vatom(i,0) += THIRD*v[0]; v_vatom(i,1) += THIRD*v[1];

      v_vatom(i,2) += THIRD*v[2]; v_vatom(i,3) += THIRD*v[3];

      v_vatom(i,4) += THIRD*v[4]; v_vatom(i,5) += THIRD*v[5];

      a_vatom(i,0) += THIRD*v[0]; a_vatom(i,1) += THIRD*v[1];

      a_vatom(i,2) += THIRD*v[2]; a_vatom(i,3) += THIRD*v[3];

      a_vatom(i,4) += THIRD*v[4]; a_vatom(i,5) += THIRD*v[5];



      if (NEIGHFLAG != FULL) {

        v_vatom(j,0) += THIRD*v[0]; v_vatom(j,1) += THIRD*v[1];

        v_vatom(j,2) += THIRD*v[2]; v_vatom(j,3) += THIRD*v[3];

        v_vatom(j,4) += THIRD*v[4]; v_vatom(j,5) += THIRD*v[5];

        a_vatom(j,0) += THIRD*v[0]; a_vatom(j,1) += THIRD*v[1];

        a_vatom(j,2) += THIRD*v[2]; a_vatom(j,3) += THIRD*v[3];

        a_vatom(j,4) += THIRD*v[4]; a_vatom(j,5) += THIRD*v[5];



        v_vatom(k,0) += THIRD*v[0]; v_vatom(k,1) += THIRD*v[1];

        v_vatom(k,2) += THIRD*v[2]; v_vatom(k,3) += THIRD*v[3];

        v_vatom(k,4) += THIRD*v[4]; v_vatom(k,5) += THIRD*v[5];

        a_vatom(k,0) += THIRD*v[0]; a_vatom(k,1) += THIRD*v[1];

        a_vatom(k,2) += THIRD*v[2]; a_vatom(k,3) += THIRD*v[3];

        a_vatom(k,4) += THIRD*v[4]; a_vatom(k,5) += THIRD*v[5];

      }

    }

  }

src/KOKKOS/pair_sw_kokkos.h

+8 −0
Original line number Diff line number Diff line
@@ -134,6 +134,14 @@ class PairSWKokkos : public PairSW { 
  typename AT::t_efloat_1d d_eatom;

  typename AT::t_virial_array d_vatom;



  int need_dup;

  Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;

  Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;

  Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;

  Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;

  Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;

  Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;



  typename AT::t_int_1d_randomread d_type2frho;

  typename AT::t_int_2d_randomread d_type2rhor;

  typename AT::t_int_2d_randomread d_type2z2r;

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