fix reaxc division by zero bug also for USER-OMP variant (ec23aef2) · Commits · 郑智淋 / lammps

src/USER-OMP/reaxc_bonds_omp.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -119,7 +119,8 @@ void BondsOMP( reax_system system, control_params control,
		bo_ij = &( bonds->select.bond_list[pj].bo_data );

		/* calculate the constants */
		pow_BOs_be2 = pow( bo_ij->BO_s, twbp->p_be2 );
		if (bo_ij->BO_s == 0.0) pow_BOs_be2 = 0.0;
		else pow_BOs_be2 = pow( bo_ij->BO_s, twbp->p_be2 );
		exp_be12 = exp( twbp->p_be1 * ( 1.0 - pow_BOs_be2 ) );
		CEbo = -twbp->De_s * exp_be12 *
		( 1.0 - twbp->p_be1 * twbp->p_be2 * pow_BOs_be2 );