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Added ONE-TYPE template capability to vectorized_operator and cleaned up timers.

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This commit is contained in:
Christopher P. Stone
2017-03-17 17:02:47 -04:00
parent 64fdb1f528
commit 75670244bb
2 changed files with 37 additions and 63 deletions
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98
src/KOKKOS/pair_exp6_rx_kokkos.cpp
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@ -348,8 +348,8 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
copymode = 0;
TimerType t_stop = getTimeStamp();
printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop));
//TimerType t_stop = getTimeStamp();
//printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop));
}
template<class DeviceType>
@ -379,10 +379,17 @@ KOKKOS_INLINE_FUNCTION
void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
{
const bool one_type = (atom->ntypes == 1);
if (isite1 == isite2)
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,true, true>(ii, ev);
if (one_type)
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,true, true, true>(ii, ev);
else
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,true, true,false>(ii, ev);
else
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,false,true>(ii, ev);
if (one_type)
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,false,true, true>(ii, ev);
else
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,false,true,false>(ii, ev);
return;
}
@ -743,10 +750,17 @@ KOKKOS_INLINE_FUNCTION
void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxComputeNoAtomics<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
{
const bool one_type = (atom->ntypes == 1);
if (isite1 == isite2)
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,true, false>(ii, ev);
if (one_type)
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,true, false, true>(ii, ev);
else
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,true, false,false>(ii, ev);
else
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,false,false>(ii, ev);
if (one_type)
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,false,false, true>(ii, ev);
else
this->vectorized_operator<NEIGHFLAG,NEWTON_PAIR,EVFLAG,false,false,false>(ii, ev);
return;
}
@ -1109,7 +1123,7 @@ double __powint(const double& x, const int)
}
template<class DeviceType>
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool Site1EqSite2, bool UseAtomics>
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool Site1EqSite2, bool UseAtomics, bool OneType>
KOKKOS_INLINE_FUNCTION
void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT& ev) const
{
@ -1157,6 +1171,12 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
const double rmOld2_i = PairExp6ParamData.rmOld2[i];
const double mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i];
const double cutsq_type11 = d_cutsq(1,1);
const double rCut2inv_type11 = 1.0/ cutsq_type11;
const double rCut6inv_type11 = rCut2inv_type11*rCut2inv_type11*rCut2inv_type11;
const double rCut_type11 = sqrt( cutsq_type11 );
const double rCutInv_type11 = 1.0/rCut_type11;
// Do error testing locally.
bool hasError = false;
@ -1171,22 +1191,6 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
double dely_j[batchSize];
double delz_j[batchSize];
double cutsq_j[batchSize];
//double j_epsilon1[batchSize] ;
//double j_alpha1[batchSize] ;
//double j_rm1[batchSize] ;
//double j_mixWtSite1[batchSize] ;
//double j_epsilon2[batchSize] ;
//double j_alpha2[batchSize] ;
//double j_rm2[batchSize] ;
//double j_mixWtSite2[batchSize] ;
//double j_epsilonOld1[batchSize] ;
//double j_alphaOld1[batchSize] ;
//double j_rmOld1[batchSize] ;
//double j_mixWtSite1old[batchSize] ;
//double j_epsilonOld2[batchSize] ;
//double j_alphaOld2[batchSize] ;
//double j_rmOld2[batchSize] ;
//double j_mixWtSite2old[batchSize] ;
for (int jptr = 0; jptr < jnum; )
{
@ -1217,32 +1221,18 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
const double rsq = delx*delx + dely*dely + delz*delz;
const int jtype = type[j];
if (rsq < d_cutsq(itype,jtype))
const double cutsq_ij = (OneType) ? cutsq_type11 : d_cutsq(itype,jtype);
if (rsq < cutsq_ij)
{
delx_j [niters] = delx;
dely_j [niters] = dely;
delz_j [niters] = delz;
cutsq_j[niters] = d_cutsq(itype,jtype);
if (OneType == false)
cutsq_j[niters] = cutsq_ij;
neigh_j[niters] = d_neighbors(i,jptr);
//j_epsilon1[niters] = PairExp6ParamData.epsilon1[j];
//j_alpha1[niters] = PairExp6ParamData.alpha1[j];
//j_rm1[niters] = PairExp6ParamData.rm1[j];
//j_mixWtSite1[niters] = PairExp6ParamData.mixWtSite1[j];
//j_epsilon2[niters] = PairExp6ParamData.epsilon2[j];
//j_alpha2[niters] = PairExp6ParamData.alpha2[j];
//j_rm2[niters] = PairExp6ParamData.rm2[j];
//j_mixWtSite2[niters] = PairExp6ParamData.mixWtSite2[j];
//j_epsilonOld1[niters] = PairExp6ParamData.epsilonOld1[j];
//j_alphaOld1[niters] = PairExp6ParamData.alphaOld1[j];
//j_rmOld1[niters] = PairExp6ParamData.rmOld1[j];
//j_mixWtSite1old[niters] = PairExp6ParamData.mixWtSite1old[j];
//j_epsilonOld2[niters] = PairExp6ParamData.epsilonOld2[j];
//j_alphaOld2[niters] = PairExp6ParamData.alphaOld2[j];
//j_rmOld2[niters] = PairExp6ParamData.rmOld2[j];
//j_mixWtSite2old[niters] = PairExp6ParamData.mixWtSite2old[j];
++niters;
}
}
@ -1268,10 +1258,10 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
const double r6inv = r2inv*r2inv*r2inv;
const double r = sqrt(rsq);
const double rCut2inv = 1.0/ cutsq_j[jlane];
const double rCut6inv = rCut2inv*rCut2inv*rCut2inv;
const double rCut = sqrt( cutsq_j[jlane] );
const double rCutInv = 1.0/rCut;
const double rCut2inv = (OneType) ? rCut2inv_type11 : (1.0/ cutsq_j[jlane]);
const double rCut6inv = (OneType) ? rCut6inv_type11 : (rCut2inv*rCut2inv*rCut2inv);
const double rCut = (OneType) ? rCut_type11 : (sqrt( cutsq_j[jlane] ));
const double rCutInv = (OneType) ? rCutInv_type11 : (1.0/rCut);
//
// A. Compute the exp-6 potential
@ -1295,22 +1285,6 @@ void PairExp6rxKokkos<DeviceType>::vectorized_operator(const int &ii, EV_FLOAT&
const double alphaOld2_j = PairExp6ParamData.alphaOld2[j];
const double rmOld2_j = PairExp6ParamData.rmOld2[j];
const double mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j];
//const double epsilon1_j = j_epsilon1[jlane];
//const double alpha1_j = j_alpha1[jlane];
//const double rm1_j = j_rm1[jlane];
//const double mixWtSite1_j = j_mixWtSite1[jlane];
//const double epsilon2_j = j_epsilon2[jlane];
//const double alpha2_j = j_alpha2[jlane];
//const double rm2_j = j_rm2[jlane];
//const double mixWtSite2_j = j_mixWtSite2[jlane];
//const double epsilonOld1_j = j_epsilonOld1[jlane];
//const double alphaOld1_j = j_alphaOld1[jlane];
//const double rmOld1_j = j_rmOld1[jlane];
//const double mixWtSite1old_j = j_mixWtSite1old[jlane];
//const double epsilonOld2_j = j_epsilonOld2[jlane];
//const double alphaOld2_j = j_alphaOld2[jlane];
//const double rmOld2_j = j_rmOld2[jlane];
//const double mixWtSite2old_j = j_mixWtSite2old[jlane];
// A2. Apply Lorentz-Berthelot mixing rules for the i-j pair
const double alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j);

2
src/KOKKOS/pair_exp6_rx_kokkos.h
View File

@ -91,7 +91,7 @@ class PairExp6rxKokkos : public PairExp6rx {
KOKKOS_INLINE_FUNCTION
void operator()(TagPairExp6rxComputeNoAtomics<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool Site1EqSite2, bool UseAtomics>
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool Site1EqSite2, bool UseAtomics, bool OneType>
KOKKOS_INLINE_FUNCTION
void vectorized_operator(const int&, EV_FLOAT&) const;