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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7463 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-01-07 01:25:04 +00:00
parent 64be81e571
commit bff244e206
9 changed files with 59 additions and 61 deletions
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2
src/MANYBODY/pair_eam.h
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@ -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;

20
src/neigh_derive.cpp
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@ -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;

23
src/neigh_full.cpp
View File

@ -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;

20
src/neigh_gran.cpp
View File

@ -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;

12
src/neigh_half_bin.cpp
View File

@ -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;

12
src/neigh_half_multi.cpp
View File

@ -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;

8
src/neigh_half_nsq.cpp
View File

@ -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;

20
src/neigh_respa.cpp
View File

@ -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;

3
src/pair.cpp
View File

@ -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