Loading src/KOKKOS/pair_kokkos.h +22 −21 Original line number Diff line number Diff line Loading @@ -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); Loading Loading @@ -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]; Loading @@ -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)]; Loading @@ -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); Loading Loading
src/KOKKOS/pair_kokkos.h +22 −21 Original line number Diff line number Diff line Loading @@ -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); Loading Loading @@ -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]; Loading @@ -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)]; Loading @@ -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); Loading
