Fixed another problem with typeoffsets (7cfd5ce6) · Commits · 郑智淋 / lammps

src/SNAP/compute_snap.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -494,13 +494,13 @@ void ComputeSnap::unpack_reverse_comm(int n, int list, double buf)
		void ComputeSnap::dbdotr_compute()
		{
		double **x = atom->x;
		int irow0 = 1+ndims_peratom*natoms;
		int irow0 = 1+ndims_force*natoms;

		// zero virial entries

		for (int itype = 0; itype < atom->ntypes; itype++) {
		const int typeoffset_global = nperdim*itype;
		for (int icoeff = 0; icoeff < size_array_cols-1; icoeff++) {
		for (int icoeff = 0; icoeff < nperdim; icoeff++) {
		int irow = irow0;
		snap[irow++][icoeff+typeoffset_global] = 0.0;
		snap[irow++][icoeff+typeoffset_global] = 0.0;