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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @author J. Daniel Gezelter |
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< |
!! @version $Id: neighborLists.F90,v 1.5 2003-08-08 21:22:37 chuckv Exp $, |
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> |
!! @version $Id: neighborLists.F90,v 1.7 2003-10-30 14:11:28 gezelter Exp $, |
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module neighborLists |
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|
59 |
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!! If one is associated and one is not, something is wrong |
60 |
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!! and return a error. |
61 |
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|
62 |
< |
#ifndef IS_MPI !!/Non MPI |
62 |
> |
#ifdef IS_MPI !! // MPI |
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if (.not. associated(point) .and. & |
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.not. associated(list) ) then |
65 |
< |
allocate(point(natoms),stat=alloc_error) |
65 |
> |
allocate(point(getNRow(plan_row)),stat=alloc_error) |
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if (alloc_error /= 0) then |
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write(default_error,*) & |
68 |
< |
"ExpandNeighborLists: Error in allocating point" |
69 |
< |
error = -1 |
68 |
> |
"ExpandNeighborLists: Error in allocating MPI point" |
69 |
> |
error = -1 |
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return |
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end if |
72 |
< |
allocate(list(listMultiplier * natoms),stat=alloc_error) |
72 |
> |
allocate(list(listMultiplier * getNCol(plan_col)),stat=alloc_error) |
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if (alloc_error /= 0) then |
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write(default_error,*) & |
75 |
< |
"ExpandNeighborLists: Error in allocating list" |
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> |
"ExpandNeighborLists: Error in allocating MPI list" |
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error = -1 |
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return |
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end if |
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nAllocations = nAllocations + 1 |
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return |
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end if |
83 |
< |
#else !!// MPI |
83 |
> |
#else !! // NONMPI |
84 |
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if (.not. associated(point) .and. & |
85 |
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.not. associated(list) ) then |
86 |
< |
allocate(point(getNRow(plan_row)),stat=alloc_error) |
86 |
> |
allocate(point(natoms),stat=alloc_error) |
87 |
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if (alloc_error /= 0) then |
88 |
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write(default_error,*) & |
89 |
< |
"ExpandNeighborLists: Error in allocating MPI point" |
90 |
< |
error = -1 |
89 |
> |
"ExpandNeighborLists: Error in allocating point" |
90 |
> |
error = -1 |
91 |
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return |
92 |
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end if |
93 |
< |
allocate(list(listMultiplier * getNCol(plan_col)),stat=alloc_error) |
93 |
> |
allocate(list(listMultiplier * natoms),stat=alloc_error) |
94 |
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if (alloc_error /= 0) then |
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write(default_error,*) & |
96 |
< |
"ExpandNeighborLists: Error in allocating MPI list" |
96 |
> |
"ExpandNeighborLists: Error in allocating list" |
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error = -1 |
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return |
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end if |
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!! calculate the largest displacement of any atom in any direction |
169 |
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|
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!! If we have changed the particle idents, then we need to update |
171 |
< |
if (.not. allocated(q0) .or. size(q0,2) /= nlocal) then |
171 |
> |
if (.not. allocated(q0)) then |
172 |
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update_nlist = .true. |
173 |
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return |
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end if |
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|
176 |
+ |
if (size(q0,2) /= nlocal) then |
177 |
+ |
update_nlist = .true. |
178 |
+ |
return |
179 |
+ |
end if |
180 |
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|
181 |
+ |
|
182 |
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#ifdef MPI |
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|
184 |
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dispmx_tmp = 0.0E0_DP |