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fix bug using the wrong flag variable and print warning only if a change was made

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Axel Kohlmeyer
2020-11-06 17:14:48 -05:00
parent b1de97a3cd
commit c2b9b6d57b
1 changed files with 10 additions and 5 deletions
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15
src/domain.cpp
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@ -1873,6 +1873,7 @@ void Domain::set_boundary(int narg, char **arg, int flag)
else zperiodic = 0; else zperiodic = 0;
// record if we changed a periodic boundary to a non-periodic one // record if we changed a periodic boundary to a non-periodic one
int pflag=0; int pflag=0;
if ((periodicity[0] && !xperiodic) if ((periodicity[0] && !xperiodic)
|| (periodicity[1] && !yperiodic) || (periodicity[1] && !yperiodic)
@ -1889,23 +1890,27 @@ void Domain::set_boundary(int narg, char **arg, int flag)
boundary[1][0] >= 2 || boundary[1][1] >= 2 || boundary[1][0] >= 2 || boundary[1][1] >= 2 ||
boundary[2][0] >= 2 || boundary[2][1] >= 2) nonperiodic = 2; boundary[2][0] >= 2 || boundary[2][1] >= 2) nonperiodic = 2;
} }
// force non-zero image flags to zero for non-periodic dimensions
// keep track if a change was made, so we can print a warning message
if (pflag) { if (pflag) {
pflag = 0; pflag = 0;
for (int i=0; i < atom->nlocal; ++i) { for (int i=0; i < atom->nlocal; ++i) {
int xbox = (atom->image[i] & IMGMASK) - IMGMAX; int xbox = (atom->image[i] & IMGMASK) - IMGMAX;
int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX; int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX;
int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX; int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX;
if (!xperiodic) { xbox = 0; pflag = 1; } if ((!xperiodic) && (xbox != 0)) { xbox = 0; pflag = 1; }
if (!yperiodic) { ybox = 0; pflag = 1; } if ((!yperiodic) && (ybox != 0)) { ybox = 0; pflag = 1; }
if (!zperiodic) { zbox = 0; pflag = 1; } if ((!zperiodic) && (zbox != 0)) { zbox = 0; pflag = 1; }
atom->image[i] = ((imageint) (xbox + IMGMAX) & IMGMASK) | atom->image[i] = ((imageint) (xbox + IMGMAX) & IMGMASK) |
(((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) | (((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS); (((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
} }
int flag_all; int flag_all;
MPI_Allreduce(&flag,&flag_all, 1, MPI_INT, MPI_SUM, world); MPI_Allreduce(&pflag,&flag_all, 1, MPI_INT, MPI_SUM, world);
if ((flag_all > 0) && (comm->me == 0)) if ((flag_all > 0) && (comm->me == 0))
error->warning(FLERR,"Reset image flags for non-periodic boundary"); error->warning(FLERR,"Resetting image flags for non-periodic dimensions");
} }
} }