Merge pull request #1001 from stanmoore1/kk_bugfix (140767be) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_reaxc_kokkos.cpp

+5 −4

Original line number	Diff line number	Diff line
		@@ -343,6 +343,7 @@ void PairReaxCKokkos<DeviceType>::init_md()

		swa = control->nonb_low;
		swb = control->nonb_cut;
		enobondsflag = control->enobondsflag;

		if (fabs(swa) > 0.01 )
		error->warning(FLERR,"Warning: non-zero lower Taper-radius cutoff");
		@@ -2272,12 +2273,12 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
		int numbonds = d_bo_num[i];

		e_lp = 0.0;
		if (numbonds > 0 \|\| control->enobondsflag)
		if (numbonds > 0 \|\| enobondsflag)
		e_lp = p_lp2 * d_Delta_lp[i] * inv_expvd2;
		const F_FLOAT dElp = p_lp2 * inv_expvd2 + 75.0 * p_lp2 * d_Delta_lp[i] * expvd2 * inv_expvd2*inv_expvd2;
		const F_FLOAT CElp = dElp * d_dDelta_lp[i];

		if (numbonds > 0 \|\| control->enobondsflag)
		if (numbonds > 0 \|\| enobondsflag)
		a_CdDelta[i] += CElp;

		if (eflag) ev.ereax[0] += e_lp;
		@@ -2314,7 +2315,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
		const F_FLOAT inv_exp_ovun8 = 1.0 / (1.0 + exp_ovun8);

		e_un = 0;
		if (numbonds > 0 \|\| control->enobondsflag)
		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;
		@@ -2334,7 +2335,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
		// multibody forces

		a_CdDelta[i] += CEover3;
		if (numbonds > 0 \|\| control->enobondsflag)
		if (numbonds > 0 \|\| enobondsflag)
		a_CdDelta[i] += CEunder3;

		const int j_start = d_bo_first[i];

+1 −1

Original line number	Diff line number	Diff line
		@@ -427,7 +427,7 @@ class PairReaxCKokkos : public PairReaxC {

		friend void pair_virial_fdotr_compute<PairReaxCKokkos>(PairReaxCKokkos*);

		int bocnt,hbcnt;
		int bocnt,hbcnt,enobondsflag;

		typedef LR_lookup_table_kk<DeviceType> LR_lookup_table_kk_DT;