jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Merge pull request #2032 from akohlmey/change-box-image-flags 

Reset image flag(s) when changing from periodic to non-periodic
This commit is contained in:
Axel Kohlmeyer 2020-04-27 14:58:36 -04:00 committed by GitHub
parent 72ff0dd87d 73ec2d8182
commit f9b873db24
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 30 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
doc/src/change_box.rst
View File

@ -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
src/domain.cpp
View File

@ -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");
}
}
/* ----------------------------------------------------------------------