ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5849 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-03-26 22:20:43 +00:00
parent 4442884a52
commit 2b21f284c0
4 changed files with 9 additions and 7 deletions
Download Patch File Download Diff File Expand all files Collapse all files

10
src/PERI/fix_peri_neigh.cpp
View File

@ -240,18 +240,20 @@ void FixPeriNeigh::setup(int vflag)
} }
} }
// Sanity check: Does any atom appear twice in any neigborlist? // sanity check: does any atom appear twice in any neigborlist?
// Should only be possible if using pbc and domain not at least of width 2 \delta // should only be possible if using pbc and domain < 2*delta
if (domain->xperiodic || domain->yperiodic || domain->zperiodic) { if (domain->xperiodic || domain->yperiodic || domain->zperiodic) {
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
jnum = npartner[i]; jnum = npartner[i];
for (jj = 0; jj < jnum; jj++) { for (jj = 0; jj < jnum; jj++) {
for (int kk = jj+1; kk < jnum; kk++) { for (int kk = jj+1; kk < jnum; kk++) {
if (partner[i][jj] == partner[i][kk]) error->one("Duplicate particle in bond family. Check that box is greater than size 2*delta in periodic dimensions."); if (partner[i][jj] == partner[i][kk])
error->one("Duplicate particle in PeriDynamic bond - "
"simulation box is too small");
} }
} }
} }
} }
// compute wvolume for each atom // compute wvolume for each atom

2
src/REPLICA/neb.cpp
View File

@ -192,7 +192,7 @@ void NEB::run()
update->nsteps = n1steps; update->nsteps = n1steps;
update->max_eval = n1steps; update->max_eval = n1steps;
if (update->laststep < 0 || update->laststep > MAXBIGINT) if (update->laststep < 0 || update->laststep > MAXBIGINT)
error->all("Too many timesteps"); error->all("Too many timesteps for NEB");
update->minimize->setup(); update->minimize->setup();

2
src/compute_ti.cpp
View File

@ -135,7 +135,7 @@ void ComputeTI::init()
} else if (which[m] == KSPACE) { } else if (which[m] == KSPACE) {
if (force->kspace == NULL) if (force->kspace == NULL)
error->all("Compute ti is incompatible with KSpace style"); error->all("Compute ti kspace style does not exist");
} }
} }
} }

2
src/fix_adapt.cpp
View File

@ -220,7 +220,7 @@ void FixAdapt::init()
} else if (ad->which == KSPACE) { } else if (ad->which == KSPACE) {
if (force->kspace == NULL) if (force->kspace == NULL)
error->all("Fix adapt is incompatible with KSpace style"); error->all("Fix adapt kspace style does not exist");
kspace_scale = (double *) force->kspace->extract("scale"); kspace_scale = (double *) force->kspace->extract("scale");
} else if (ad->which == ATOM) { } else if (ad->which == ATOM) {