Merge pull request #2032 from akohlmey/change-box-image-flags (f9b873db) · Commits · 郑智淋 / lammps

doc/src/change_box.rst

+6 −0

Original line number	Diff line number	Diff line
		@@ -299,6 +299,12 @@ match what is stored in the restart file. So if you wish to change
		them, you should use the change_box command after the read_restart
		command.

		.. note::

		Changing a periodic boundary to a non-periodic one will also
		cause the image flag for that dimension to be reset to 0 for
		all atoms. LAMMPS will print a warning message, if that happens.

		----------

		The ortho and triclinic keywords convert the simulation box to be

+24 −0

Original line number	Diff line number	Diff line
		@@ -1874,6 +1874,12 @@ void Domain::set_boundary(int narg, char **arg, int flag)
		if (boundary[2][0] == 0) zperiodic = 1;
		else zperiodic = 0;

		// record if we changed a periodic boundary to a non-periodic one
		int pflag=0;
		if ((periodicity[0] && !xperiodic)
		\|\| (periodicity[1] && !yperiodic)
		\|\| (periodicity[2] && !zperiodic)) pflag = 1;

		periodicity[0] = xperiodic;
		periodicity[1] = yperiodic;
		periodicity[2] = zperiodic;
		@@ -1885,6 +1891,24 @@ void Domain::set_boundary(int narg, char **arg, int flag)
		boundary[1][0] >= 2 \|\| boundary[1][1] >= 2 \|\|
		boundary[2][0] >= 2 \|\| boundary[2][1] >= 2) nonperiodic = 2;
		}
		if (pflag) {
		pflag = 0;
		for (int i=0; i < atom->nlocal; ++i) {
		int xbox = (atom->image[i] & IMGMASK) - IMGMAX;
		int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX;
		int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX;
		if (!xperiodic) { xbox = 0; pflag = 1; }
		if (!yperiodic) { ybox = 0; pflag = 1; }
		if (!zperiodic) { zbox = 0; pflag = 1; }
		atom->image[i] = ((imageint) (xbox + IMGMAX) & IMGMASK) \|
		(((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) \|
		(((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
		}
		int flag_all;
		MPI_Allreduce(&flag,&flag_all, 1, MPI_INT, MPI_SUM, world);
		if ((flag_all > 0) && (comm->me == 0))
		error->warning(FLERR,"Reset image flags for non-periodic boundary");
		}
		}

		/* ----------------------------------------------------------------------