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

when changing boundaries from periodic to non-periodic, we need to reset the image flags for these dimensions to 0

This commit is contained in:
Axel Kohlmeyer 2020-04-27 10:39:34 -04:00
parent 72ff0dd87d
commit 644f74c585
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
1 changed files with 24 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

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, MPI_INT, 1, MPI_SUM, world);
if ((flag_all > 0) && (comm->me == 0))
error->warning(FLERR,"Reset image flags for non-periodic boundary");
}
}
/* ----------------------------------------------------------------------