Modified pair_style reax/c (ca774da8) · Commits · 郑智淋 / lammps

src/USER-REAXC/pair_reax_c.cpp

+21 −0

Original line number	Diff line number	Diff line
		@@ -82,6 +82,9 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
		system->my_atoms = NULL;

		fix_reax = NULL;

		nextra = 14;
		pvector = new double[nextra];
		}

		/* ---------------------------------------------------------------------- */
		@@ -381,6 +384,24 @@ void PairReaxC::compute(int eflag, int vflag)

		eng_vdwl += evdwl;
		eng_coul += ecoul;

		// Store the different parts of the energy
		// in a list for output by compute pair command

		pvector[0] = data->my_en.e_bond;
		pvector[1] = data->my_en.e_ov + data->my_en.e_un;
		pvector[2] = data->my_en.e_lp;
		pvector[3] = 0.0;
		pvector[4] = data->my_en.e_ang;
		pvector[5] = data->my_en.e_pen;
		pvector[6] = data->my_en.e_coa;
		pvector[7] = data->my_en.e_hb;
		pvector[8] = data->my_en.e_tor;
		pvector[9] = data->my_en.e_con;
		pvector[10] = data->my_en.e_vdW;
		pvector[11] = data->my_en.e_ele;
		pvector[12] = 0.0;
		pvector[13] = data->my_en.e_pol;
		}

		if (vflag_fdotr) virial_compute();