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Clean up evflags

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This commit is contained in:
Stan Gerald Moore
2022-03-03 16:44:53 -07:00
parent 5888ba0514
commit f97a2d341c
2 changed files with 67 additions and 64 deletions
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121
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -705,7 +705,7 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_params_fbp.template sync<DeviceType>();
k_params_hbp.template sync<DeviceType>();
if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
if (eflag_either || vflag_either) atomKK->modified(execution_space,datamask_modify);
else atomKK->modified(execution_space,F_MASK);
x = atomKK->k_x.view<DeviceType>();
@ -762,15 +762,15 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// Polarization (self)
if (neighflag == HALF) {
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputePolar<HALF,1>>(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputePolar<HALF,0>>(0,inum),*this);
if (eflag_global)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputePolar<HALF>>(0,inum),*this,ev);
else if (eflag_atom)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputePolar<HALF>>(0,inum),*this);
} else { //if (neighflag == HALFTHREAD) {
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputePolar<HALFTHREAD,1>>(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputePolar<HALFTHREAD,0>>(0,inum),*this);
if (eflag_global)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputePolar<HALFTHREAD>>(0,inum),*this,ev);
else if (eflag_atom)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputePolar<HALFTHREAD>>(0,inum),*this);
}
ev_all += ev;
pvector[13] = ev.ecoul;
@ -1125,9 +1125,9 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputePolar<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputePolar<NEIGHFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
const int i = d_ilist[ii];
const int itype = type(i);
@ -1141,18 +1141,18 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputePolar<NEIGHFLAG,
if (acks2_flag)
epol += KCALpMOL_to_EV*qi*d_s[NN + i];
if (eflag) ev.ecoul += epol;
if (eflag_global) ev.ecoul += epol;
//if (eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,i,epol,0.0,0.0,0.0,0.0);
if (eflag_atom) this->template e_tally_single<NEIGHFLAG>(ev,i,epol);
}
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputePolar<NEIGHFLAG,EVFLAG>, const int &ii) const {
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputePolar<NEIGHFLAG>, const int &ii) const {
EV_FLOAT_REAX ev;
this->template operator()<NEIGHFLAG,EVFLAG>(TagPairReaxComputePolar<NEIGHFLAG,EVFLAG>(), ii, ev);
}
this->template operator()<NEIGHFLAG>(TagPairReaxComputePolar<NEIGHFLAG>(), ii, ev);
}
/* ---------------------------------------------------------------------- */
@ -1329,10 +1329,12 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeLJCoulomb<NEIGHF
fztmp += delz*ftotal;
a_f(j,2) -= delz*ftotal;
if (eflag) ev.evdwl += evdwl;
if (eflag) ev.ecoul += ecoul;
if (EVFLAG) {
if (eflag_global) ev.evdwl += evdwl;
if (eflag_global) ev.ecoul += ecoul;
if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,evdwl+ecoul,-ftotal,delx,dely,delz);
if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,evdwl+ecoul,-ftotal,delx,dely,delz);
}
}
a_f(i,0) += fxtmp;
@ -1474,10 +1476,12 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTabulatedLJCoulo
a_f(j,1) -= dely*ftotal;
a_f(j,2) -= delz*ftotal;
if (eflag) ev.evdwl += evdwl;
if (eflag) ev.ecoul += ecoul;
if (EVFLAG) {
if (eflag_global) ev.evdwl += evdwl;
if (eflag_global) ev.ecoul += ecoul;
if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,evdwl+ecoul,-ftotal,delx,dely,delz);
if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,evdwl+ecoul,-ftotal,delx,dely,delz);
}
}
a_f(i,0) += fxtmp;
@ -2469,7 +2473,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG
if (numbonds > 0 || enobondsflag)
a_CdDelta[i] += CElp;
if (eflag) ev.ereax[0] += e_lp;
if (EVFLAG && eflag_global) ev.ereax[0] += e_lp;
//if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,i,e_lp,0.0,0.0,0.0,0.0);
//if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,i,e_lp);
@ -2485,7 +2489,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG
CEover1 = Delta_lpcorr * DlpVi * inv_exp_ovun2;
e_ov = d_sum_ovun(i,1) * CEover1;
if (eflag) ev.ereax[1] += e_ov;
if (EVFLAG && eflag_global) ev.ereax[1] += e_ov;
//if (eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,i,e_ov,0.0,0.0,0.0,0.0);
//if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,i,e_ov);
@ -2506,7 +2510,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG
if (numbonds > 0 || enobondsflag)
e_un = -p_ovun5 * (1.0 - exp_ovun6) * inv_exp_ovun2n * inv_exp_ovun8;
if (eflag) ev.ereax[2] += e_un;
if (EVFLAG && eflag_global) ev.ereax[2] += e_un;
//if (eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,i,e_un,0.0,0.0,0.0,0.0);
//if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,i,e_un);
@ -2549,8 +2553,10 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG
d_Cdbo(i,j_index) += deahu2dbo;
CdDelta_i += deahu2dsbo;
if (eflag) ev.ereax[0] += e_lph;
if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,e_lph);
if (EVFLAG) {
if (eflag_global) ev.ereax[0] += e_lph;
if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,e_lph);
}
}
}
@ -2790,7 +2796,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeAngular<NEIGHFLA
CEval8 = -CEval4 / sin_theta;
e_ang = f7_ij * f7_jk * f8_Dj * expval12theta;
if (eflag) ev.ereax[3] += e_ang;
if (EVFLAG && eflag_global) ev.ereax[3] += e_ang;
// Penalty energy
@ -2806,7 +2812,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeAngular<NEIGHFLA
(-p_pen3 * exp_pen3 + p_pen4 * exp_pen4))/(trm_pen34*trm_pen34);
e_pen = p_pen1 * f9_Dj * exp_pen2ij * exp_pen2jk;
if (eflag) ev.ereax[4] += e_pen;
if (EVFLAG && eflag_global) ev.ereax[4] += e_pen;
CEpen1 = e_pen * Cf9j / f9_Dj;
temp = -2.0 * p_pen2 * e_pen;
@ -2829,7 +2835,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeAngular<NEIGHFLA
CEcoa4 = -2 * p_coa3 * (d_total_bo[j]-BOA_ij) * e_coa;
CEcoa5 = -2 * p_coa3 * (d_total_bo[k]-BOA_ik) * e_coa;
if (eflag) ev.ereax[5] += e_coa;
if (EVFLAG && eflag_global) ev.ereax[5] += e_coa;
// Forces
@ -3292,7 +3298,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTorsion<NEIGHFLA
CV = 0.5 * (V1 * (1.0 + cos_omega) + V2 * exp_tor1 * (1.0 - cos2omega) + V3 * (1.0 + cos3omega));
e_tor = fn10 * sin_ijk * sin_jil * CV;
if (eflag) ev.ereax[6] += e_tor;
if (EVFLAG && eflag_global) ev.ereax[6] += e_tor;
dfn11 = (-p_tor3 * exp_tor3_DiDj + (p_tor3 * exp_tor3_DiDj - p_tor4 * exp_tor4_DiDj) *
(2.0 + exp_tor3_DiDj) * exp_tor34_inv) * exp_tor34_inv;
@ -3318,7 +3324,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTorsion<NEIGHFLA
fn12 = exp_cot2_ik * exp_cot2_ij * exp_cot2_jl;
e_con = p_cot1 * fn12 * (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jil);
if (eflag) ev.ereax[7] += e_con;
if (EVFLAG && eflag_global) ev.ereax[7] += e_con;
Cconj = -2.0 * fn12 * p_cot1 * p_cot2 * (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jil);
@ -3509,7 +3515,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeHydrogen<NEIGHFL
exp_hb3 = exp(-p_hb3 * (r0_hb/rik + rik/r0_hb - 2.0));
e_hb = p_hb1 * (1.0 - exp_hb2) * exp_hb3 * sin_xhz4;
if (eflag) ev.ereax[8] += e_hb;
if (EVFLAG && eflag_global) ev.ereax[8] += e_hb;
// hydrogen bond forces
CEhb1 = p_hb1 * p_hb2 * exp_hb2 * exp_hb3 * sin_xhz4;
@ -3533,8 +3539,11 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeHydrogen<NEIGHFL
for (int d = 0; d < 3; d++) delki[d] = -1.0 * delik[d];
for (int d = 0; d < 3; d++) delji[d] = -1.0 * delij[d];
if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,e_hb);
if (vflag_either) this->template v_tally3<NEIGHFLAG>(ev,i,j,k,fj_tmp,fk_tmp,delji,delki);
if (EVFLAG) {
if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,e_hb);
if (vflag_either) this->template v_tally3<NEIGHFLAG>(ev,i,j,k,fj_tmp,fk_tmp,delji,delki);
}
}
}
for (int d = 0; d < 3; d++) a_f(i,d) += fitmp[d];
@ -3667,7 +3676,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond1<NEIGHFLAG,
-De_p*BO_pi_i
-De_pp*BO_pi2_i;
if (eflag) ev.evdwl += ebond;
if (EVFLAG && eflag_global) ev.evdwl += ebond;
//if (eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,ebond,0.0,0.0,0.0,0.0);
//if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,ebond);
@ -3689,7 +3698,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond1<NEIGHFLAG,
const F_FLOAT hulpov = 1.0 / (1.0 + 25.0 * exphuov);
estriph = gp[10] * exphu * hulpov * (exphua1 + exphub1);
if (eflag) ev.evdwl += estriph;
if (EVFLAG && eflag_global) ev.evdwl += estriph;
//if (eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,estriph,0.0,0.0,0.0,0.0);
//if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,estriph);
@ -3826,8 +3835,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,
for (int d = 0; d < 3; d++) temp[d] += coef_C2dbopi2 * dBOp_i[d];
for (int d = 0; d < 3; d++) temp[d] += coef_C3dbopi2 * d_dDeltap_self(i,d);
if (EVFLAG)
if (vflag_either) this->template v_tally<NEIGHFLAG>(ev,i,temp,delij);
if (EVFLAG && vflag_either) this->template v_tally<NEIGHFLAG>(ev,i,temp,delij);
fitmp[0] -= temp[0];
fitmp[1] -= temp[1];
@ -3849,11 +3857,10 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,
a_f(j,1) -= temp[1];
a_f(j,2) -= temp[2];
if (EVFLAG)
if (vflag_either) {
for (int d = 0; d < 3; d++) tmpvec[d] = -delij[d];
this->template v_tally<NEIGHFLAG>(ev,j,temp,tmpvec);
}
if (EVFLAG && vflag_either) {
for (int d = 0; d < 3; d++) tmpvec[d] = -delij[d];
this->template v_tally<NEIGHFLAG>(ev,j,temp,tmpvec);
}
// forces on k: i neighbor
for (int kk = j_start; kk < j_end; kk++) {
@ -3871,14 +3878,13 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,
a_f(k,1) -= temp[1];
a_f(k,2) -= temp[2];
if (EVFLAG)
if (vflag_either) {
delik[0] = x(k,0) - xtmp;
delik[1] = x(k,1) - ytmp;
delik[2] = x(k,2) - ztmp;
for (int d = 0; d < 3; d++) tmpvec[d] = x(j,d) - x(k,d) - delik[d];
this->template v_tally<NEIGHFLAG>(ev,k,temp,tmpvec);
}
if (EVFLAG && vflag_either) {
delik[0] = x(k,0) - xtmp;
delik[1] = x(k,1) - ytmp;
delik[2] = x(k,2) - ztmp;
for (int d = 0; d < 3; d++) tmpvec[d] = x(j,d) - x(k,d) - delik[d];
this->template v_tally<NEIGHFLAG>(ev,k,temp,tmpvec);
}
}
@ -3898,14 +3904,11 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,
a_f(k,1) -= temp[1];
a_f(k,2) -= temp[2];
if (EVFLAG) {
if (vflag_either) {
for (int d = 0; d < 3; d++) deljk[d] = x(k,d) - x(j,d);
for (int d = 0; d < 3; d++) tmpvec[d] = x(i,d) - x(k,d) - deljk[d];
this->template v_tally<NEIGHFLAG>(ev,k,temp,tmpvec);
}
if (EVFLAG && vflag_either) {
for (int d = 0; d < 3; d++) deljk[d] = x(k,d) - x(j,d);
for (int d = 0; d < 3; d++) tmpvec[d] = x(i,d) - x(k,d) - deljk[d];
this->template v_tally<NEIGHFLAG>(ev,k,temp,tmpvec);
}
}
}
for (int d = 0; d < 3; d++) a_f(i,d) += fitmp[d];

10
src/KOKKOS/pair_reaxff_kokkos.h
View File

@ -46,7 +46,7 @@ struct LR_lookup_table_kk
t_cubic_spline_coef_1d d_ele, d_CEclmb;
};
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG>
struct TagPairReaxComputePolar{};
template<int NEIGHFLAG, int EVFLAG>
@ -138,13 +138,13 @@ class PairReaxFFKokkos : public PairReaxFF {
void PackBondBuffer(DAT::tdual_ffloat_1d, int &);
void FindBondSpecies();
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputePolar<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT_REAX&) const;
void operator()(TagPairReaxComputePolar<NEIGHFLAG>, const int&, EV_FLOAT_REAX&) const;
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputePolar<NEIGHFLAG,EVFLAG>, const int&) const;
void operator()(TagPairReaxComputePolar<NEIGHFLAG>, const int&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION