diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp index 7ed0419dae..f006809d7d 100644 --- a/src/PERI/fix_peri_neigh.cpp +++ b/src/PERI/fix_peri_neigh.cpp @@ -240,18 +240,20 @@ void FixPeriNeigh::setup(int vflag) } } - // 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 + // sanity check: does any atom appear twice in any neigborlist? + // should only be possible if using pbc and domain < 2*delta + if (domain->xperiodic || domain->yperiodic || domain->zperiodic) { for (i = 0; i < nlocal; i++) { jnum = npartner[i]; for (jj = 0; jj < jnum; jj++) { 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 diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index 4c4fc35633..91be0ea405 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -192,7 +192,7 @@ void NEB::run() update->nsteps = n1steps; update->max_eval = n1steps; if (update->laststep < 0 || update->laststep > MAXBIGINT) - error->all("Too many timesteps"); + error->all("Too many timesteps for NEB"); update->minimize->setup(); diff --git a/src/compute_ti.cpp b/src/compute_ti.cpp index 49ec66d276..fd2a83ae0e 100644 --- a/src/compute_ti.cpp +++ b/src/compute_ti.cpp @@ -135,7 +135,7 @@ void ComputeTI::init() } else if (which[m] == KSPACE) { if (force->kspace == NULL) - error->all("Compute ti is incompatible with KSpace style"); + error->all("Compute ti kspace style does not exist"); } } } diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 7fb769df90..61f3f95973 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -220,7 +220,7 @@ void FixAdapt::init() } else if (ad->which == KSPACE) { 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"); } else if (ad->which == ATOM) {