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Zeroing variables in pair_exp6_rx_kokkos to match pull request

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Stan Moore
2017-01-24 11:45:27 -07:00
parent 5897955e2e
commit 8e808f6c6b
1 changed files with 35 additions and 31 deletions
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66
src/KOKKOS/pair_exp6_rx_kokkos.cpp
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@ -311,9 +311,6 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCompute<NEIGHFLAG,NEW
double mixWtSite1_i, mixWtSite1_j;
double mixWtSite2_i, mixWtSite2_j;
fpairOldEXP6_12 = 0.0;
fpairOldEXP6_21 = 0.0;
const int nRep = 12;
const double shift = 1.05;
double rin1, aRep, uin1, win1, uin1rep, rin1exp, rin6, rin6inv;
@ -415,6 +412,13 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCompute<NEIGHFLAG,NEW
rm21_ij = 0.5*(rm2_i + rm1_j);
epsilon21_ij = sqrt(epsilon2_i*epsilon1_j);
evdwlOldEXP6_12 = 0.0;
evdwlOldEXP6_21 = 0.0;
evdwlEXP6_12 = 0.0;
evdwlEXP6_21 = 0.0;
fpairOldEXP6_12 = 0.0;
fpairOldEXP6_21 = 0.0;
if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0){
if(alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0)
k_error_flag.d_view() = 1;
@ -577,35 +581,35 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCompute<NEIGHFLAG,NEW
} else {
evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
}
//
// Apply Mixing Rule to get the overall force for the CG pair
//
if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12;
else fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21;
fx_i += delx*fpair;
fy_i += dely*fpair;
fz_i += delz*fpair;
if (NEWTON_PAIR || j < nlocal) {
a_f(j,0) -= delx*fpair;
a_f(j,1) -= dely*fpair;
a_f(j,2) -= delz*fpair;
}
if (isite1 == isite2) evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12;
else evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21;
evdwl *= factor_lj;
uCGnew_i += 0.5*evdwl;
if (NEWTON_PAIR || j < nlocal)
a_uCGnew[j] += 0.5*evdwl;
evdwl = evdwlOld;
if (EVFLAG)
ev.evdwl += ((NEWTON_PAIR||(j<nlocal))?1.0:0.5)*evdwl;
//if (vflag_either || eflag_atom)
if (EVFLAG) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,evdwl,fpair,delx,dely,delz);
}
//
// Apply Mixing Rule to get the overall force for the CG pair
//
if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12;
else fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21;
fx_i += delx*fpair;
fy_i += dely*fpair;
fz_i += delz*fpair;
if (NEWTON_PAIR || j < nlocal) {
a_f(j,0) -= delx*fpair;
a_f(j,1) -= dely*fpair;
a_f(j,2) -= delz*fpair;
}
if (isite1 == isite2) evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12;
else evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21;
evdwl *= factor_lj;
uCGnew_i += 0.5*evdwl;
if (NEWTON_PAIR || j < nlocal)
a_uCGnew[j] += 0.5*evdwl;
evdwl = evdwlOld;
if (EVFLAG)
ev.evdwl += ((NEWTON_PAIR||(j<nlocal))?1.0:0.5)*evdwl;
//if (vflag_either || eflag_atom)
if (EVFLAG) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,evdwl,fpair,delx,dely,delz);
}
}