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

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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.
This commit is contained in:
Tim Mattox
2017-03-13 01:56:00 -04:00
parent b1b377cb59
commit d5eceebf32
5 changed files with 96 additions and 16 deletions
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9
src/KOKKOS/fix_rx_kokkos.cpp
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@ -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;
}
}

44
src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
View File

@ -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);

16
src/KOKKOS/pair_exp6_rx_kokkos.cpp
View File

@ -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);
}

27
src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
View File

@ -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;
}
}

16
src/KOKKOS/pair_table_rx_kokkos.cpp
View File

@ -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);
}
}