| 6 |
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!! @author Charles F. Vardeman II |
| 7 |
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!! @author Matthew Meineke |
| 8 |
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!! @author J. Daniel Gezelter |
| 9 |
< |
!! @version $Id: neighborLists.F90,v 1.2 2003-04-04 19:57:01 mmeineke Exp $, |
| 9 |
> |
!! @version $Id: neighborLists.F90,v 1.3 2003-04-08 17:16:22 chuckv Exp $, |
| 10 |
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|
| 11 |
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module neighborLists |
| 12 |
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|
| 64 |
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.not. associated(list) ) then |
| 65 |
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allocate(point(natoms),stat=alloc_error) |
| 66 |
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if (alloc_error /= 0) then |
| 67 |
+ |
write(default_error,*) & |
| 68 |
+ |
"ExpandNeighborLists: Error in allocating point" |
| 69 |
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error = -1 |
| 70 |
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return |
| 71 |
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end if |
| 72 |
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allocate(list(listMultiplier * natoms),stat=alloc_error) |
| 73 |
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if (alloc_error /= 0) then |
| 74 |
+ |
write(default_error,*) & |
| 75 |
+ |
"ExpandNeighborLists: Error in allocating list" |
| 76 |
|
error = -1 |
| 77 |
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return |
| 78 |
|
end if |
| 85 |
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.not. associated(list) ) then |
| 86 |
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allocate(point(getNRow(plan_row)),stat=alloc_error) |
| 87 |
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if (alloc_error /= 0) then |
| 88 |
< |
error = -1 |
| 88 |
> |
write(default_error,*) & |
| 89 |
> |
"ExpandNeighborLists: Error in allocating MPI point" |
| 90 |
> |
error = -1 |
| 91 |
|
return |
| 92 |
|
end if |
| 93 |
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allocate(list(listMultiplier * getNCol(plan_col)),stat=alloc_error) |
| 94 |
|
if (alloc_error /= 0) then |
| 95 |
+ |
write(default_error,*) & |
| 96 |
+ |
"ExpandNeighborLists: Error in allocating MPI list" |
| 97 |
|
error = -1 |
| 98 |
|
return |
| 99 |
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end if |
| 107 |
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|
| 108 |
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! Check to see if we have exceeded the maximum number of allocations. |
| 109 |
|
if (nAllocations > maxAllocations) then |
| 110 |
+ |
write(default_error,*) & |
| 111 |
+ |
"ExpandNeighborList: exceeded maximum number of re-allocations" |
| 112 |
|
error = -1 |
| 113 |
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return |
| 114 |
|
else !! Expand the list. |
| 115 |
|
oldSize = size(list) |
| 116 |
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|
| 117 |
+ |
|
| 118 |
|
#ifdef IS_MPI !! MPI |
| 119 |
|
newSize = listMultiplier * getNCol(plan_col) + oldSize |
| 120 |
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#else |
| 162 |
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real( kind = DP ) :: dispmx_tmp |
| 163 |
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real( kind = dp ) :: skin_thickness |
| 164 |
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integer :: nlocal |
| 165 |
< |
|
| 165 |
> |
|
| 166 |
> |
|
| 167 |
|
nlocal = natoms |
| 168 |
|
skin_thickness = rlist - rcut |
| 169 |
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dispmx = 0.0E0_DP |
| 174 |
|
update_nlist = .true. |
| 175 |
|
return |
| 176 |
|
end if |
| 177 |
< |
|
| 177 |
> |
|
| 178 |
> |
|
| 179 |
|
#ifdef MPI |
| 180 |
|
|
| 181 |
|
dispmx_tmp = 0.0E0_DP |
