do not access uninitialized data for ewald/disp and pppm/disp (e81ae21d) · Commits · 郑智淋 / lammps

src/KSPACE/ewald_disp.cpp

+5 −2

Original line number	Diff line number	Diff line
		@@ -489,8 +489,9 @@ void EwaldDisp::init_coeffs()
		double b = (double ) force->pair->extract("B",tmp);
		delete [] B;
		B = new double[n+1];
		B[0] = 0.0;
		bytes += (n+1)*sizeof(double);
		for (int i=0; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
		for (int i=1; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
		}
		if (function[2]) { // arithmetic 1/r^6
		double epsilon = (double ) force->pair->extract("epsilon",tmp);
		@@ -502,7 +503,9 @@ void EwaldDisp::init_coeffs()
		if (!(epsilon&&sigma))
		error->all(
		FLERR,"Epsilon or sigma reference not set by pair style in ewald/n");
		for (int i=0; i<=n; ++i) {
		for (int j=0; j<7; ++j)
		*(bi++) = 0.0;
		for (int i=1; i<=n; ++i) {
		eps_i = sqrt(epsilon[i][i]);
		sigma_i = sigma[i][i];
		sigma_n = 1.0;

+2 −1

Original line number	Diff line number	Diff line
		@@ -1357,7 +1357,8 @@ void PPPMDisp::init_coeffs() // local pair coeffs
		if (function[1]) { // geometric 1/r^6
		double b = (double ) force->pair->extract("B",tmp);
		B = new double[n+1];
		for (int i=0; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
		B[0] = 0.0;
		for (int i=1; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
		}
		if (function[2]) { // arithmetic 1/r^6
		//cannot use epsilon, because this has not been set yet