partial2 is never initialized changing code to be like ewald/dipole instead (c7900cee) · Commits · 郑智淋 / lammps

src/KSPACE/ewald_dipole_spin.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -384,7 +384,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)

		int kx,ky,kz;
		double cypz,sypz,exprl,expim;
		double partial,partial2,partial_peratom;
		double partial,partial_peratom;
		double vcik[6];
		double mudotk;

		@@ -427,9 +427,9 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
		// compute field for torque calculation

		partial_peratom = exprlsfacrl_all[k] + expimsfacim_all[k];
		tk[i][0] += partial2*eg[k][0];
		tk[i][1] += partial2*eg[k][1];
		tk[i][2] += partial2*eg[k][2];
		tk[i][0] += partial_peratom*eg[k][0];
		tk[i][1] += partial_peratom*eg[k][1];
		tk[i][2] += partial_peratom*eg[k][2];

		// total and per-atom virial correction