| 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 $, |
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> |
!! @version $Id: neighborLists.F90,v 1.5 2003-08-08 21:22:37 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 |
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end if |
| 72 |
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allocate(list(listMultiplier * natoms),stat=alloc_error) |
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if (alloc_error /= 0) then |
| 74 |
+ |
write(default_error,*) & |
| 75 |
+ |
"ExpandNeighborLists: Error in allocating list" |
| 76 |
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error = -1 |
| 77 |
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return |
| 78 |
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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 |
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return |
| 92 |
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end if |
| 93 |
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allocate(list(listMultiplier * getNCol(plan_col)),stat=alloc_error) |
| 94 |
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if (alloc_error /= 0) then |
| 95 |
+ |
write(default_error,*) & |
| 96 |
+ |
"ExpandNeighborLists: Error in allocating MPI list" |
| 97 |
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error = -1 |
| 98 |
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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 |
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if (nAllocations > maxAllocations) then |
| 110 |
+ |
write(default_error,*) & |
| 111 |
+ |
"ExpandNeighborList: exceeded maximum number of re-allocations" |
| 112 |
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error = -1 |
| 113 |
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return |
| 114 |
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else !! Expand the list. |
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oldSize = size(list) |
| 116 |
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|
| 117 |
+ |
|
| 118 |
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#ifdef IS_MPI !! MPI |
| 119 |
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newSize = listMultiplier * getNCol(plan_col) + oldSize |
| 120 |
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#else |
| 152 |
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|
| 153 |
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!! checks to see if any long range particle has moved |
| 154 |
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!! through the neighbor list skin thickness. |
| 155 |
< |
subroutine checkNeighborList(natoms, q, rcut, rlist, update_nlist) |
| 155 |
> |
subroutine checkNeighborList(natoms, q, listSkin, update_nlist) |
| 156 |
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integer :: natoms |
| 157 |
< |
real(kind = dp), intent(in) :: rcut, rlist |
| 157 |
> |
real(kind = dp), intent(in) :: listSkin |
| 158 |
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real( kind = dp ), dimension(:,:) :: q |
| 159 |
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integer :: i |
| 160 |
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real( kind = DP ) :: dispmx |
| 161 |
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logical, intent(out) :: update_nlist |
| 162 |
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real( kind = DP ) :: dispmx_tmp |
| 152 |
– |
real( kind = dp ) :: skin_thickness |
| 163 |
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integer :: nlocal |
| 164 |
< |
|
| 164 |
> |
|
| 165 |
> |
|
| 166 |
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nlocal = natoms |
| 156 |
– |
skin_thickness = rlist - rcut |
| 167 |
|
dispmx = 0.0E0_DP |
| 168 |
|
!! calculate the largest displacement of any atom in any direction |
| 169 |
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|
| 170 |
|
!! If we have changed the particle idents, then we need to update |
| 171 |
< |
if (.not. allocated(q0) .or. size(q0) /= nlocal) then |
| 171 |
> |
if (.not. allocated(q0) .or. size(q0,2) /= nlocal) then |
| 172 |
|
update_nlist = .true. |
| 173 |
|
return |
| 174 |
|
end if |
| 175 |
< |
|
| 175 |
> |
|
| 176 |
> |
|
| 177 |
|
#ifdef MPI |
| 178 |
|
|
| 179 |
|
dispmx_tmp = 0.0E0_DP |
| 196 |
|
|
| 197 |
|
#endif |
| 198 |
|
|
| 199 |
+ |
|
| 200 |
|
!! a conservative test of list skin crossings |
| 201 |
|
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
| 202 |
|
|
| 203 |
< |
update_nlist = (dispmx.gt.(skin_thickness)) |
| 203 |
> |
update_nlist = (dispmx.gt.listSkin) |
| 204 |
|
|
| 205 |
< |
end subroutine checkNeighborList |
| 205 |
> |
end subroutine checkNeighborList |
| 206 |
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|
| 207 |
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|
| 208 |
|
!! Saves neighbor list for comparison in check. |
| 214 |
|
real(kind = dp ), dimension(3,natoms), intent(in) :: q |
| 215 |
|
integer :: list_size |
| 216 |
|
|
| 217 |
+ |
|
| 218 |
|
|
| 219 |
|
!! get size of list |
| 220 |
|
list_size = natoms |
| 221 |
|
|
| 222 |
|
if (.not. allocated(q0)) then |
| 223 |
|
allocate(q0(3,list_size)) |
| 224 |
< |
else if( list_size > size(q0)) then |
| 224 |
> |
else if( list_size > size(q0,2)) then |
| 225 |
|
deallocate(q0) |
| 226 |
|
allocate(q0(3,list_size)) |
| 227 |
|
endif |
