Commit d5eceebf authored by Tim Mattox's avatar Tim Mattox
Browse files

USER-DPD Kokkos: add support for full neighbor lists. 

Note: "newton on" still required if using non-kokkos pair styles or fixes.
Non-kokkos pairs/fixes don't expect their half lists with newton off,
which happens if newton is turned off globally by kokkos via commandline.
Note2: Regardless, fix_shardlow* will still use half lists and newton on.
parent b1b377cb

src/KOKKOS/fix_rx_kokkos.cpp

+7 −2
Original line number Diff line number Diff line
@@ -1450,6 +1450,11 @@ void FixRxKokkos<DeviceType>::solve_reactions(const int vflag, const bool isPreF 
             computeLocalTemperature<_wtflag, _localTempFlag, true , HALFTHREAD> (); \

          else \

             computeLocalTemperature<_wtflag, _localTempFlag, false, HALFTHREAD> (); \

       else if (neighflag == FULL) \

          if (newton_pair) \

             computeLocalTemperature<_wtflag, _localTempFlag, true , FULL> (); \

          else \

             computeLocalTemperature<_wtflag, _localTempFlag, false, FULL> (); \

    }



    // Are there is no other options than wtFlag = (0)LUCY and localTempFlag = NONE : HARMONIC?
@@ -1934,12 +1939,12 @@ void FixRxKokkos<DeviceType>::operator()(Tag_FixRxKokkos_firstPairOperator<WT_FL 
      {

        wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio);

        i_dpdThetaLocal += wij / d_dpdTheta(j);

        if (NEWTON_PAIR || j < nlocal)

        if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))

          a_dpdThetaLocal(j) += wij / d_dpdTheta(i);

      }



      i_sumWeights += wij;

      if (NEWTON_PAIR || j < nlocal)

      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))

        a_sumWeights(j) += wij;

    }

  }

src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp

+38 −6
Original line number Diff line number Diff line
@@ -233,6 +233,14 @@ void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<HALFTHREAD,0,1,false> >(0,inum),*this,ev);

            else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<HALFTHREAD,0,0,false> >(0,inum),*this);

          }

        } else if (neighflag == FULL) {

          if (newton_pair) {

            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<FULL,1,1,false> >(0,inum),*this,ev);

            else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<FULL,1,0,false> >(0,inum),*this);

          } else {

            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<FULL,0,1,false> >(0,inum),*this,ev);

            else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<FULL,0,0,false> >(0,inum),*this);

          }

        }

      } else {

        if (neighflag == HALF) {
@@ -251,6 +259,14 @@ void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<HALFTHREAD,0,1,true> >(0,inum),*this,ev);

            else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<HALFTHREAD,0,0,true> >(0,inum),*this);

          }

        } else if (neighflag == FULL) {

          if (newton_pair) {

            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<FULL,1,1,true> >(0,inum),*this,ev);

            else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<FULL,1,0,true> >(0,inum),*this);

          } else {

            if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<FULL,0,1,true> >(0,inum),*this,ev);

            else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeSplit<FULL,0,0,true> >(0,inum),*this);

          }

        }

      }

    }
@@ -291,6 +307,14 @@ void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<HALFTHREAD,0,1,false> >(0,inum),*this,ev);

          else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<HALFTHREAD,0,0,false> >(0,inum),*this);

        }

      } else if (neighflag == FULL) {

        if (newton_pair) {

          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<FULL,1,1,false> >(0,inum),*this,ev);

          else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<FULL,1,0,false> >(0,inum),*this);

        } else {

          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<FULL,0,1,false> >(0,inum),*this,ev);

          else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<FULL,0,0,false> >(0,inum),*this);

        }

      }

    } else {

      if (neighflag == HALF) {
@@ -309,6 +333,14 @@ void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<HALFTHREAD,0,1,false> >(0,inum),*this,ev);

          else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<HALFTHREAD,0,0,false> >(0,inum),*this);

        }

      } else if (neighflag == FULL) {

        if (newton_pair) {

          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<FULL,1,1,false> >(0,inum),*this,ev);

          else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<FULL,1,0,false> >(0,inum),*this);

        } else {

          if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<FULL,0,1,false> >(0,inum),*this,ev);

          else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairDPDfdtEnergyComputeNoSplit<FULL,0,0,false> >(0,inum),*this);

        }

      }

    }
@@ -405,7 +437,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::operator()(TagPairDPDfdtEnergyComputeSp 
      fx_i += delx*fpair;

      fy_i += dely*fpair;

      fz_i += delz*fpair;

      if (NEWTON_PAIR || j < nlocal) {

      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {

        a_f(j,0) -= delx*fpair;

        a_f(j,1) -= dely*fpair;

        a_f(j,2) -= delz*fpair;
@@ -418,7 +450,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::operator()(TagPairDPDfdtEnergyComputeSp 
        evdwl = 0.5*a0_ij*cut_ij * wd;

        evdwl *= factor_dpd;

        if (EVFLAG)

          ev.evdwl += ((NEWTON_PAIR||(j<nlocal))?1.0:0.5)*evdwl;

          ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*evdwl;

      }



      if (EVFLAG) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,evdwl,fpair,delx,dely,delz);
@@ -522,7 +554,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::operator()(TagPairDPDfdtEnergyComputeNo 
      fx_i += delx*fpair;

      fy_i += dely*fpair;

      fz_i += delz*fpair;

      if (NEWTON_PAIR || j < nlocal) {

      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {

        a_f(j,0) -= delx*fpair;

        a_f(j,1) -= dely*fpair;

        a_f(j,2) -= delz*fpair;
@@ -548,7 +580,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::operator()(TagPairDPDfdtEnergyComputeNo 
      uTmp *= 0.5;



      a_duMech[i] += uTmp;

      if (NEWTON_PAIR || j < nlocal) {

      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {

        a_duMech[j] += uTmp;

      }
@@ -562,7 +594,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::operator()(TagPairDPDfdtEnergyComputeNo 
      uTmp += randPair;



      a_duCond[i] += uTmp;

      if (NEWTON_PAIR || j < nlocal) {

      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {

        a_duCond[j] -= uTmp;

      }
@@ -573,7 +605,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::operator()(TagPairDPDfdtEnergyComputeNo 
        evdwl = 0.5*a0_ij*cut_ij * wd;

        evdwl *= factor_dpd;

        if (EVFLAG)

          ev.evdwl += ((NEWTON_PAIR||(j<nlocal))?1.0:0.5)*evdwl;

          ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*evdwl;

      }



      if (EVFLAG) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,evdwl,fpair,delx,dely,delz);

src/KOKKOS/pair_exp6_rx_kokkos.cpp

+12 −4
Original line number Diff line number Diff line
@@ -221,6 +221,14 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairExp6rxCompute<HALFTHREAD,0,1> >(0,inum),*this,ev);

      else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxCompute<HALFTHREAD,0,0> >(0,inum),*this);

    }

  } else if (neighflag == FULL) {

    if (newton_pair) {

      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairExp6rxCompute<FULL,1,1> >(0,inum),*this,ev);

      else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxCompute<FULL,1,0> >(0,inum),*this);

    } else {

      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairExp6rxCompute<FULL,0,1> >(0,inum),*this,ev);

      else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxCompute<FULL,0,0> >(0,inum),*this);

    }

  }



  k_error_flag.template modify<DeviceType>();
@@ -509,7 +517,7 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCompute<NEIGHFLAG,NEW 
        evdwlOld *= factor_lj;



        uCG_i += 0.5*evdwlOld;

        if (NEWTON_PAIR || j < nlocal)

        if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))

          a_uCG[j] += 0.5*evdwlOld;

      }
@@ -592,7 +600,7 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCompute<NEIGHFLAG,NEW 
      fx_i += delx*fpair;

      fy_i += dely*fpair;

      fz_i += delz*fpair;

      if (NEWTON_PAIR || j < nlocal) {

      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {

        a_f(j,0) -= delx*fpair;

        a_f(j,1) -= dely*fpair;

        a_f(j,2) -= delz*fpair;
@@ -603,11 +611,11 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCompute<NEIGHFLAG,NEW 
      evdwl *= factor_lj;



      uCGnew_i   += 0.5*evdwl;

      if (NEWTON_PAIR || j < nlocal)

      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))

        a_uCGnew[j] += 0.5*evdwl;

      evdwl = evdwlOld;

      if (EVFLAG)

        ev.evdwl += ((NEWTON_PAIR||(j<nlocal))?1.0:0.5)*evdwl;

        ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*evdwl;

      //if (vflag_either || eflag_atom) 

      if (EVFLAG) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,evdwl,fpair,delx,dely,delz);

    }

src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp

+23 −4
Original line number Diff line number Diff line
@@ -216,6 +216,14 @@ void PairMultiLucyRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in 
      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXCompute<HALFTHREAD,0,1,TABSTYLE> >(0,inum),*this,ev);

      else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXCompute<HALFTHREAD,0,0,TABSTYLE> >(0,inum),*this);

    }

  } else if (neighflag == FULL) {

    if (newton_pair) {

      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXCompute<FULL,1,1,TABSTYLE> >(0,inum),*this,ev);

      else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXCompute<FULL,1,0,TABSTYLE> >(0,inum),*this);

    } else {

      if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXCompute<FULL,0,1,TABSTYLE> >(0,inum),*this,ev);

      else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXCompute<FULL,0,0,TABSTYLE> >(0,inum),*this);

    }

  }



  if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK);
@@ -378,7 +386,7 @@ void PairMultiLucyRXKokkos<DeviceType>::operator()(TagPairMultiLucyRXCompute<NEI 
      fx_i += delx*fpair;

      fy_i += dely*fpair;

      fz_i += delz*fpair;

      if (NEWTON_PAIR || j < nlocal) {

      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {

        a_f(j,0) -= delx*fpair;

        a_f(j,1) -= dely*fpair;

        a_f(j,2) -= delz*fpair;
@@ -421,7 +429,7 @@ void PairMultiLucyRXKokkos<DeviceType>::operator()(TagPairMultiLucyRXCompute<NEI 


  //if (evflag) ev_tally(0,0,nlocal,newton_pair,evdwl,0.0,0.0,0.0,0.0,0.0);

  if (EVFLAG)

    ev.evdwl += (NEWTON_PAIR?1.0:0.5)*evdwl;

    ev.evdwl += ((/*FIXME??? (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && */ NEWTON_PAIR)?1.0:0.5)*evdwl;

}



template<class DeviceType>
@@ -491,6 +499,17 @@ void PairMultiLucyRXKokkos<DeviceType>::computeLocalDensity() 
        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXComputeLocalDensity<HALFTHREAD,0,true> >(0,inum),*this);

      else

        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXComputeLocalDensity<HALFTHREAD,0,false> >(0,inum),*this);

  } else if (neighflag == FULL) {

    if (newton_pair)

      if (one_type)

        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXComputeLocalDensity<FULL,1,true> >(0,inum),*this);

      else

        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXComputeLocalDensity<FULL,1,false> >(0,inum),*this);

    else

      if (one_type)

        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXComputeLocalDensity<FULL,0,true> >(0,inum),*this);

      else

        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXComputeLocalDensity<FULL,0,false> >(0,inum),*this);

  }



  atomKK->modified(execution_space,DPDRHO_MASK);
@@ -548,7 +567,7 @@ void PairMultiLucyRXKokkos<DeviceType>::operator()(TagPairMultiLucyRXComputeLoca 
        const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor;

        const double factor = factor_type11*(1.0 + 1.5*r_over_rcut)*tmpFactor4;

        rho_i_contrib += factor;

        if (NEWTON_PAIR || j < nlocal)

        if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))

          a_rho[j] += factor;

      }

    } else if (rsq < d_cutsq(itype,jtype)) {
@@ -557,7 +576,7 @@ void PairMultiLucyRXKokkos<DeviceType>::operator()(TagPairMultiLucyRXComputeLoca 
      const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor;

      const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4;

      rho_i_contrib += factor;

      if (NEWTON_PAIR || j < nlocal)

      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal))

        a_rho[j] += factor;

    }

  }

src/KOKKOS/pair_table_rx_kokkos.cpp

+16 −0
Original line number Diff line number Diff line
@@ -693,6 +693,14 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in) 
          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,

          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) {
@@ -711,6 +719,14 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in) 
          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,

          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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