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

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7722 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-02-07 23:27:18 +00:00
parent 99331544c4
commit 6b2419e534
1 changed files with 14 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

21
src/replicate.cpp
View File

@ -209,8 +209,15 @@ void Replicate::command(int narg, char **arg)
// if periodic and I am lo/hi proc, adjust bounds by EPSILON // if periodic and I am lo/hi proc, adjust bounds by EPSILON
// insures all replicated atoms will be owned even with round-off // insures all replicated atoms will be owned even with round-off
double sublo[3],subhi[3]; 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) { if (triclinic == 0) {
sublo[0] = domain->sublo[0]; subhi[0] = domain->subhi[0]; sublo[0] = domain->sublo[0]; subhi[0] = domain->subhi[0];
sublo[1] = domain->sublo[1]; subhi[1] = domain->subhi[1]; sublo[1] = domain->sublo[1]; subhi[1] = domain->subhi[1];
@ -222,16 +229,16 @@ void Replicate::command(int narg, char **arg)
} }
if (domain->xperiodic) { if (domain->xperiodic) {
if (comm->myloc[0] == 0) sublo[0] -= EPSILON; if (comm->myloc[0] == 0) sublo[0] -= epsilon[0];
if (comm->myloc[0] == comm->procgrid[0]-1) subhi[0] += EPSILON; if (comm->myloc[0] == comm->procgrid[0]-1) subhi[0] += epsilon[0];
} }
if (domain->yperiodic) { if (domain->yperiodic) {
if (comm->myloc[1] == 0) sublo[1] -= EPSILON; if (comm->myloc[1] == 0) sublo[1] -= epsilon[1];
if (comm->myloc[1] == comm->procgrid[1]-1) subhi[1] += EPSILON; if (comm->myloc[1] == comm->procgrid[1]-1) subhi[1] += epsilon[1];
} }
if (domain->zperiodic) { if (domain->zperiodic) {
if (comm->myloc[2] == 0) sublo[2] -= EPSILON; if (comm->myloc[2] == 0) sublo[2] -= epsilon[2];
if (comm->myloc[2] == comm->procgrid[2]-1) subhi[2] += EPSILON; if (comm->myloc[2] == comm->procgrid[2]-1) subhi[2] += epsilon[2];
} }
// loop over all procs // loop over all procs