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Merge pull request #2045 from stanmoore1/kk_team_coul 

Fix issue in Kokkos "team" energy
This commit is contained in:
Axel Kohlmeyer 2020-04-29 15:32:45 -04:00 committed by GitHub
parent feed7302d5 e10d62c89f
commit 5c2f0ecc65
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GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 25 additions and 39 deletions
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21
src/KOKKOS/atom_vec_kokkos.h
View File

@ -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);

43
src/KOKKOS/pair_kokkos.h
View File

@ -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);