diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index f31b6e2913..52e26bcce3 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class PairEAM : public Pair { public: - // public variables so UESR-ATC package can access them + // public variables so USER-ATC package can access them double cutmax; diff --git a/src/neigh_derive.cpp b/src/neigh_derive.cpp index 21e7c0c6c1..d8e3c3edfb 100644 --- a/src/neigh_derive.cpp +++ b/src/neigh_derive.cpp @@ -72,8 +72,8 @@ void Neighbor::half_from_full_no_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -150,8 +150,8 @@ void Neighbor::half_from_full_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -223,8 +223,8 @@ void Neighbor::skip_from(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -325,8 +325,8 @@ void Neighbor::skip_from_granular(NeighList *list) firsttouch[i] = touchptr; firstshear[i] = shearptr; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -464,8 +464,8 @@ void Neighbor::skip_from_respa(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; diff --git a/src/neigh_full.cpp b/src/neigh_full.cpp index f35acdb4e3..76e2888ae0 100644 --- a/src/neigh_full.cpp +++ b/src/neigh_full.cpp @@ -98,8 +98,8 @@ void Neighbor::full_nsq(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -197,9 +197,8 @@ void Neighbor::full_nsq_ghost(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR, - "Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = atom->nlocal; @@ -292,9 +291,8 @@ void Neighbor::full_bin(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR, - "Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -417,9 +415,8 @@ void Neighbor::full_bin_ghost(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR, - "Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = atom->nlocal; @@ -520,8 +517,8 @@ void Neighbor::full_multi(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/neigh_gran.cpp b/src/neigh_gran.cpp index 7e7c282f5c..1c8f8338ab 100644 --- a/src/neigh_gran.cpp +++ b/src/neigh_gran.cpp @@ -156,8 +156,8 @@ void Neighbor::granular_nsq_no_newton(NeighList *list) firstshear[i] = shearptr; } npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -254,8 +254,8 @@ void Neighbor::granular_nsq_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -408,8 +408,8 @@ void Neighbor::granular_bin_no_newton(NeighList *list) firstshear[i] = shearptr; } npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -518,8 +518,8 @@ void Neighbor::granular_bin_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -616,8 +616,8 @@ void Neighbor::granular_bin_newton_tri(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/neigh_half_bin.cpp b/src/neigh_half_bin.cpp index e1487897f7..45f84f9af4 100644 --- a/src/neigh_half_bin.cpp +++ b/src/neigh_half_bin.cpp @@ -108,8 +108,8 @@ void Neighbor::half_bin_no_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -227,8 +227,8 @@ void Neighbor::half_bin_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -330,8 +330,8 @@ void Neighbor::half_bin_newton_tri(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/neigh_half_multi.cpp b/src/neigh_half_multi.cpp index 04e25931be..bc9404793c 100644 --- a/src/neigh_half_multi.cpp +++ b/src/neigh_half_multi.cpp @@ -116,8 +116,8 @@ void Neighbor::half_multi_no_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -245,8 +245,8 @@ void Neighbor::half_multi_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -358,8 +358,8 @@ void Neighbor::half_multi_newton_tri(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/neigh_half_nsq.cpp b/src/neigh_half_nsq.cpp index 32792a678f..c3361736ef 100644 --- a/src/neigh_half_nsq.cpp +++ b/src/neigh_half_nsq.cpp @@ -98,8 +98,8 @@ void Neighbor::half_nsq_no_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; @@ -202,8 +202,8 @@ void Neighbor::half_nsq_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/neigh_respa.cpp b/src/neigh_respa.cpp index 8e1e7b79e0..746ac4f156 100644 --- a/src/neigh_respa.cpp +++ b/src/neigh_respa.cpp @@ -150,8 +150,8 @@ void Neighbor::respa_nsq_no_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); ilist_inner[inum] = i; firstneigh_inner[i] = neighptr_inner; @@ -327,8 +327,8 @@ void Neighbor::respa_nsq_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); ilist_inner[inum] = i; firstneigh_inner[i] = neighptr_inner; @@ -497,8 +497,8 @@ void Neighbor::respa_bin_no_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); ilist_inner[inum] = i; firstneigh_inner[i] = neighptr_inner; @@ -702,8 +702,8 @@ void Neighbor::respa_bin_newton(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); ilist_inner[inum] = i; firstneigh_inner[i] = neighptr_inner; @@ -879,8 +879,8 @@ void Neighbor::respa_bin_newton_tri(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; npnt += n; - if (n > oneatom || npnt >= pgsize) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); + if (n > oneatom) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); ilist_inner[inum] = i; firstneigh_inner[i] = neighptr_inner; diff --git a/src/pair.cpp b/src/pair.cpp index 3f60f94926..3d38ff0132 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -982,7 +982,8 @@ void Pair::virial_fdotr_compute() void Pair::write_file(int narg, char **arg) { if (narg < 8) error->all(FLERR,"Illegal pair_write command"); - if (single_enable == 0) error->all(FLERR,"Pair style does not support pair_write"); + if (single_enable == 0) + error->all(FLERR,"Pair style does not support pair_write"); // parse arguments