avoid division by zero by initializing unset (=automatic) g_ewald parameters to some number > 0. (8f145118) · Commits · 郑智淋 / lammps

src/KSPACE/pppm_disp.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -380,6 +380,12 @@ void PPPMDisp::init()
		alpha = qdist / (cos(0.5theta) blen);
		}

		//if g_ewald and g_ewald_6 have not been specified, set some initial value
		// to avoid problems when calculating the energies!

		if (!gewaldflag) g_ewald = 1;
		if (!gewaldflag_6) g_ewald_6 = 1;

		// initialize the pair style to get the coefficients

		neighrequest_flag = 0;
		@@ -387,12 +393,6 @@ void PPPMDisp::init()
		neighrequest_flag = 1;
		init_coeffs();

		//if g_ewald and g_ewald_6 have not been specified, set some initial value
		// to avoid problems when calculating the energies!

		if (!gewaldflag) g_ewald = 1;
		if (!gewaldflag_6) g_ewald_6 = 1;

		// set accuracy (force units) from accuracy_relative or accuracy_absolute

		if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;