avoid division by zero also for ewald/disp (197ce458) · Commits · 郑智淋 / lammps

src/KSPACE/ewald_disp.cpp

+4 −3

Original line number	Diff line number	Diff line
		@@ -138,13 +138,14 @@ void EwaldDisp::init()
		nsums += n[k];
		}

		if (!gewaldflag) g_ewald = 0.0;
		if (!gewaldflag) g_ewald = g_ewald_6 = 1.0;
		pair->init(); // so B is defined
		init_coeffs();
		init_coeff_sums();
		if (function[0]) qsum_qsq();
		else qsqsum = qsum = 0.0;
		natoms_original = atom->natoms;
		if (!gewaldflag) g_ewald = g_ewald_6 = 0.0;

		// turn off coulombic if no charge

		@@ -218,8 +219,8 @@ void EwaldDisp::init()
		}

		if (!comm->me) {
		if (screen) fprintf(screen, " G vector = %g\n", g_ewald);
		if (logfile) fprintf(logfile, " G vector = %g\n", g_ewald);
		if (screen) fprintf(screen, " G vector = %g, accuracy = %g\n", g_ewald,accuracy);
		if (logfile) fprintf(logfile, " G vector = %g accuracy = %g\n", g_ewald,accuracy);
		}

		g_ewald_6 = g_ewald;