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More EVFLAG cleanup

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This commit is contained in:
Stan Gerald Moore
2022-03-04 08:36:27 -07:00
parent f97a2d341c
commit df9a772020
2 changed files with 59 additions and 71 deletions
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96
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -908,14 +908,14 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// Bond energy
if (neighflag == HALF) {
if (evflag)
if (eflag_either)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeBond1<HALF,1>>(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeBond1<HALF,0>>(0,inum),*this);
ev_all += ev;
pvector[0] = ev.evdwl;
} else { //if (neighflag == HALFTHREAD) {
if (evflag)
if (eflag_either)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeBond1<HALFTHREAD,1>>(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeBond1<HALFTHREAD,0>>(0,inum),*this);
@ -925,15 +925,15 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// Multi-body corrections
if (neighflag == HALF) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeMulti1<HALF,0>>(0,inum),*this);
if (evflag)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeMulti1>(0,inum),*this);
if (eflag_either)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeMulti2<HALF,1>>(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeMulti2<HALF,0>>(0,inum),*this);
ev_all += ev;
} else { //if (neighflag == HALFTHREAD) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeMulti1<HALFTHREAD,0>>(0,inum),*this);
if (evflag)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeMulti1>(0,inum),*this);
if (eflag_either)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeMulti2<HALFTHREAD,1>>(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeMulti2<HALFTHREAD,0>>(0,inum),*this);
@ -1046,7 +1046,7 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in ComputeBond2
//}
if (evflag)
if (vflag_either)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeBond2<HALF,1>>(0,ignum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeBond2<HALF,0>>(0,ignum),*this);
@ -1062,7 +1062,7 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in ComputeBond2
//}
if (evflag)
if (vflag_either)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeBond2<HALFTHREAD,1>>(0,ignum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairReaxComputeBond2<HALFTHREAD,0>>(0,ignum),*this);
@ -1078,6 +1078,7 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
eng_vdwl += ev_all.evdwl;
eng_coul += ev_all.ecoul;
}
if (vflag_global) {
virial[0] += ev_all.v[0];
virial[1] += ev_all.v[1];
@ -1152,7 +1153,7 @@ KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputePolar<NEIGHFLAG>, const int &ii) const {
EV_FLOAT_REAX ev;
this->template operator()<NEIGHFLAG>(TagPairReaxComputePolar<NEIGHFLAG>(), ii, ev);
}
}
/* ---------------------------------------------------------------------- */
@ -2395,9 +2396,8 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBondOrder3, const int &
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti1<NEIGHFLAG,EVFLAG>, const int &ii) const {
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti1, const int &ii) const {
const int i = d_ilist[ii];
const int itype = type(i);
@ -2429,9 +2429,9 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti1<NEIGHFLAG
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int EFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG,EFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
auto v_CdDelta = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta);
auto a_CdDelta = v_CdDelta.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
@ -2473,7 +2473,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG
if (numbonds > 0 || enobondsflag)
a_CdDelta[i] += CElp;
if (EVFLAG && eflag_global) ev.ereax[0] += e_lp;
if (EFLAG && 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);
@ -2489,7 +2489,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG
CEover1 = Delta_lpcorr * DlpVi * inv_exp_ovun2;
e_ov = d_sum_ovun(i,1) * CEover1;
if (EVFLAG && eflag_global) ev.ereax[1] += e_ov;
if (EFLAG && 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);
@ -2510,7 +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 (EVFLAG && eflag_global) ev.ereax[2] += e_un;
if (EFLAG && 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);
@ -2553,7 +2553,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG
d_Cdbo(i,j_index) += deahu2dbo;
CdDelta_i += deahu2dsbo;
if (EVFLAG) {
if (EFLAG) {
if (eflag_global) ev.ereax[0] += e_lph;
if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,e_lph);
}
@ -2572,11 +2572,11 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG
}
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int EFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG,EVFLAG>, const int &ii) const {
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeMulti2<NEIGHFLAG,EFLAG>, const int &ii) const {
EV_FLOAT_REAX ev;
this->template operator()<NEIGHFLAG,EVFLAG>(TagPairReaxComputeMulti2<NEIGHFLAG,EVFLAG>(), ii, ev);
this->template operator()<NEIGHFLAG,EFLAG>(TagPairReaxComputeMulti2<NEIGHFLAG,EFLAG>(), ii, ev);
}
/* ---------------------------------------------------------------------- */
@ -3614,11 +3614,9 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxUpdateBond<NEIGHFLAG>,
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int EFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond1<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
auto v_f = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond1<NEIGHFLAG,EFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
auto v_CdDelta = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta);
auto a_CdDelta = v_CdDelta.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
@ -3676,7 +3674,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond1<NEIGHFLAG,
-De_p*BO_pi_i
-De_pp*BO_pi2_i;
if (EVFLAG && eflag_global) ev.evdwl += ebond;
if (EFLAG && 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);
@ -3698,7 +3696,7 @@ 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 (EVFLAG && eflag_global) ev.evdwl += estriph;
if (EFLAG && 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);
@ -3721,19 +3719,19 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond1<NEIGHFLAG,
}
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int EFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond1<NEIGHFLAG,EVFLAG>, const int &ii) const {
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond1<NEIGHFLAG,EFLAG>, const int &ii) const {
EV_FLOAT_REAX ev;
this->template operator()<NEIGHFLAG,EVFLAG>(TagPairReaxComputeBond1<NEIGHFLAG,EVFLAG>(), ii, ev);
this->template operator()<NEIGHFLAG,EFLAG>(TagPairReaxComputeBond1<NEIGHFLAG,EFLAG>(), ii, ev);
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int VFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,VFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {
auto v_f = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
@ -3835,7 +3833,7 @@ 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 && vflag_either) this->template v_tally<NEIGHFLAG>(ev,i,temp,delij);
if (VFLAG && vflag_either) this->template v_tally<NEIGHFLAG>(ev,i,temp,delij);
fitmp[0] -= temp[0];
fitmp[1] -= temp[1];
@ -3857,7 +3855,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,
a_f(j,1) -= temp[1];
a_f(j,2) -= temp[2];
if (EVFLAG && vflag_either) {
if (VFLAG && vflag_either) {
for (int d = 0; d < 3; d++) tmpvec[d] = -delij[d];
this->template v_tally<NEIGHFLAG>(ev,j,temp,tmpvec);
}
@ -3878,7 +3876,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,
a_f(k,1) -= temp[1];
a_f(k,2) -= temp[2];
if (EVFLAG && vflag_either) {
if (VFLAG && vflag_either) {
delik[0] = x(k,0) - xtmp;
delik[1] = x(k,1) - ytmp;
delik[2] = x(k,2) - ztmp;
@ -3904,7 +3902,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,
a_f(k,1) -= temp[1];
a_f(k,2) -= temp[2];
if (EVFLAG && vflag_either) {
if (VFLAG && 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);
@ -3915,11 +3913,11 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,
}
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int VFLAG>
KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,EVFLAG>, const int &ii) const {
void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeBond2<NEIGHFLAG,VFLAG>, const int &ii) const {
EV_FLOAT_REAX ev;
this->template operator()<NEIGHFLAG,EVFLAG>(TagPairReaxComputeBond2<NEIGHFLAG,EVFLAG>(), ii, ev);
this->template operator()<NEIGHFLAG,VFLAG>(TagPairReaxComputeBond2<NEIGHFLAG,VFLAG>(), ii, ev);
}
/* ---------------------------------------------------------------------- */
@ -3931,8 +3929,6 @@ void PairReaxFFKokkos<DeviceType>::ev_tally(EV_FLOAT_REAX &ev, const int &i, con
const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const
{
const int VFLAG = vflag_either;
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
@ -3947,7 +3943,7 @@ void PairReaxFFKokkos<DeviceType>::ev_tally(EV_FLOAT_REAX &ev, const int &i, con
a_eatom[j] += epairhalf;
}
if (VFLAG) {
if (vflag_either) {
const E_FLOAT v0 = delx*delx*fpair;
const E_FLOAT v1 = dely*dely*fpair;
const E_FLOAT v2 = delz*delz*fpair;
@ -3989,18 +3985,14 @@ KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::e_tally(EV_FLOAT_REAX & /*ev*/, const int &i, const int &j,
const F_FLOAT &epair) const
{
// The eatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
if (eflag_atom) {
auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
const E_FLOAT epairhalf = 0.5 * epair;
a_eatom[i] += epairhalf;
a_eatom[j] += epairhalf;
}
const E_FLOAT epairhalf = 0.5 * epair;
a_eatom[i] += epairhalf;
a_eatom[j] += epairhalf;
}
/* ---------------------------------------------------------------------- */
@ -4012,6 +4004,7 @@ void PairReaxFFKokkos<DeviceType>::e_tally_single(EV_FLOAT_REAX & /*ev*/, const
const F_FLOAT &epair) const
{
// The eatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
//
auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
@ -4026,7 +4019,6 @@ KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::v_tally(EV_FLOAT_REAX &ev, const int &i,
F_FLOAT *fi, F_FLOAT *drij) const
{
F_FLOAT v[6];
v[0] = 0.5*drij[0]*fi[0];
@ -4062,7 +4054,6 @@ KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::v_tally3(EV_FLOAT_REAX &ev, const int &i, const int &j, const int &k,
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drij, F_FLOAT *drik) const
{
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_vatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
auto a_vatom = v_vatom.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
@ -4103,7 +4094,6 @@ KOKKOS_INLINE_FUNCTION
void PairReaxFFKokkos<DeviceType>::v_tally4(EV_FLOAT_REAX &ev, const int &i, const int &j, const int &k,
const int &l, F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *dril, F_FLOAT *drjl, F_FLOAT *drkl) const
{
// The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
F_FLOAT v[6];

34
src/KOKKOS/pair_reaxff_kokkos.h
View File

@ -79,16 +79,15 @@ struct TagPairReaxBondOrder3{};
template<int NEIGHFLAG>
struct TagPairReaxUpdateBond{};
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int EFLAG>
struct TagPairReaxComputeBond1{};
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int VFLAG>
struct TagPairReaxComputeBond2{};
template<int NEIGHFLAG, int EVFLAG>
struct TagPairReaxComputeMulti1{};
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int EFLAG>
struct TagPairReaxComputeMulti2{};
template<int NEIGHFLAG, int EVFLAG>
@ -196,33 +195,32 @@ class PairReaxFFKokkos : public PairReaxFF {
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxUpdateBond<NEIGHFLAG>, const int&) const;
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int EFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeBond1<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT_REAX&) const;
void operator()(TagPairReaxComputeBond1<NEIGHFLAG,EFLAG>, const int&, EV_FLOAT_REAX&) const;
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int EFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeBond1<NEIGHFLAG,EVFLAG>, const int&) const;
void operator()(TagPairReaxComputeBond1<NEIGHFLAG,EFLAG>, const int&) const;
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int VFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeBond2<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT_REAX&) const;
void operator()(TagPairReaxComputeBond2<NEIGHFLAG,VFLAG>, const int&, EV_FLOAT_REAX&) const;
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int VFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeBond2<NEIGHFLAG,EVFLAG>, const int&) const;
void operator()(TagPairReaxComputeBond2<NEIGHFLAG,VFLAG>, const int&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeMulti1<NEIGHFLAG,EVFLAG>, const int&) const;
void operator()(TagPairReaxComputeMulti1, const int&) const;
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int EFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeMulti2<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT_REAX&) const;
void operator()(TagPairReaxComputeMulti2<NEIGHFLAG,EFLAG>, const int&, EV_FLOAT_REAX&) const;
template<int NEIGHFLAG, int EVFLAG>
template<int NEIGHFLAG, int EFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeMulti2<NEIGHFLAG,EVFLAG>, const int&) const;
void operator()(TagPairReaxComputeMulti2<NEIGHFLAG,EFLAG>, const int&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION