Zeroing variables in pair_exp6_rx_kokkos to match pull request (8e808f6c) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_exp6_rx_kokkos.cpp

+34 −30

Original line number	Diff line number	Diff line
		@@ -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;
		@@ -577,6 +581,7 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCompute<NEIGHFLAG,NEW
		} else {
		evdwlEXP6_21 = buck1(6.0rexp - alpha21_ijrm6ijr6inv) - urc - durc*(r-rCut);
		}
		}

		//
		// Apply Mixing Rule to get the overall force for the CG pair
		@@ -607,7 +612,6 @@ void PairExp6rxKokkos<DeviceType>::operator()(TagPairExp6rxCompute<NEIGHFLAG,NEW
		if (EVFLAG) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,evdwl,fpair,delx,dely,delz);
		}
		}
		}

		a_f(i,0) += fx_i;
		a_f(i,1) += fy_i;