(afa4c78a) · Commits · 郑智淋 / lammps

src/create_atoms.cpp

+14 −6

Original line number	Diff line number	Diff line
		@@ -271,6 +271,14 @@ void CreateAtoms::add_many()
		// and is shifted away from true boundary
		// which is where atoms are likely to be generated

		double epsilon[3];
		if (triclinic) epsilon[0] = epsilon[1] = epsilon[2] = EPSILON;
		else {
		epsilon[0] = domain->prd[0] * EPSILON;
		epsilon[1] = domain->prd[1] * EPSILON;
		epsilon[2] = domain->prd[2] * EPSILON;
		}

		double sublo[3],subhi[3];

		if (triclinic == 0) {
		@@ -284,16 +292,16 @@ void CreateAtoms::add_many()
		}

		if (domain->xperiodic) {
		if (comm->myloc[0] == 0) sublo[0] -= EPSILON;
		if (comm->myloc[0] == comm->procgrid[0]-1) subhi[0] -= 2.0*EPSILON;
		if (comm->myloc[0] == 0) sublo[0] -= epsilon[0];
		if (comm->myloc[0] == comm->procgrid[0]-1) subhi[0] -= 2.0*epsilon[0];
		}
		if (domain->yperiodic) {
		if (comm->myloc[1] == 0) sublo[1] -= EPSILON;
		if (comm->myloc[1] == comm->procgrid[1]-1) subhi[1] -= 2.0*EPSILON;
		if (comm->myloc[1] == 0) sublo[1] -= epsilon[1];
		if (comm->myloc[1] == comm->procgrid[1]-1) subhi[1] -= 2.0*epsilon[1];
		}
		if (domain->zperiodic) {
		if (comm->myloc[2] == 0) sublo[2] -= EPSILON;
		if (comm->myloc[2] == comm->procgrid[2]-1) subhi[2] -= 2.0*EPSILON;
		if (comm->myloc[2] == 0) sublo[2] -= epsilon[2];
		if (comm->myloc[2] == comm->procgrid[2]-1) subhi[2] -= 2.0*epsilon[2];
		}

		// iterate on 3d periodic lattice of unit cells using loop bounds