fix indexing bug in pair style edip/omp (4542a39f) · Commits · 郑智淋 / lammps

src/USER-OMP/pair_edip_omp.cpp

+10 −10

Original line number	Diff line number	Diff line
		@@ -331,14 +331,14 @@ void PairEDIPOMP::eval(int iifrom, int iito, ThrData * const thr)
		f_ij[1] = forceMod2B * directorCos_ij_y;
		f_ij[2] = forceMod2B * directorCos_ij_z;

		f[j].x -= f_ij[0];
		f[j].y -= f_ij[1];
		f[j].z -= f_ij[2];

		f[i].x += f_ij[0];
		f[i].y += f_ij[1];
		f[i].z += f_ij[2];

		f[j].x -= f_ij[0];
		f[j].y -= f_ij[1];
		f[j].z -= f_ij[2];

		// potential energy

		evdwl = (exp2B_ij * potential2B_factor);
		@@ -460,13 +460,13 @@ void PairEDIPOMP::eval(int iifrom, int iito, ThrData * const thr)
		f_ij[1] = forceModCoord_ij * dr_ij[1];
		f_ij[2] = forceModCoord_ij * dr_ij[2];

		f[j].x -= f_ij[0];
		f[j].y -= f_ij[1];
		f[j].z -= f_ij[2];
		f[i].x -= f_ij[0];
		f[i].y -= f_ij[1];
		f[i].z -= f_ij[2];

		f[i].x += f_ij[0];
		f[i].y += f_ij[1];
		f[i].z += f_ij[2];
		f[j].x += f_ij[0];
		f[j].y += f_ij[1];
		f[j].z += f_ij[2];

		// potential energy