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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 1.3 2003-04-08 17:16:22 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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|
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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 |
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!! and return a error. |
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|
| 62 |
< |
#ifndef IS_MPI !!/Non MPI |
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> |
#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) |
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> |
allocate(point(getNRow(plan_row)),stat=alloc_error) |
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if (alloc_error /= 0) then |
| 67 |
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write(default_error,*) & |
| 68 |
< |
"ExpandNeighborLists: Error in allocating point" |
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< |
error = -1 |
| 68 |
> |
"ExpandNeighborLists: Error in allocating MPI point" |
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> |
error = -1 |
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return |
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end if |
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< |
allocate(list(listMultiplier * natoms),stat=alloc_error) |
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> |
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,*) & |
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< |
"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 |
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< |
#else !!// MPI |
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> |
#else !! // NONMPI |
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if (.not. associated(point) .and. & |
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.not. associated(list) ) then |
| 86 |
< |
allocate(point(getNRow(plan_row)),stat=alloc_error) |
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> |
allocate(point(natoms),stat=alloc_error) |
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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 |
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return |
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end if |
| 93 |
< |
allocate(list(listMultiplier * getNCol(plan_col)),stat=alloc_error) |
| 93 |
> |
allocate(list(listMultiplier * natoms),stat=alloc_error) |
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if (alloc_error /= 0) then |
| 95 |
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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 |
| 152 |
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|
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!! checks to see if any long range particle has moved |
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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) |
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integer :: natoms |
| 157 |
< |
real(kind = dp), intent(in) :: rcut, rlist |
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> |
real(kind = dp), intent(in) :: listSkin |
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real( kind = dp ), dimension(:,:) :: q |
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integer :: i |
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real( kind = DP ) :: dispmx |
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logical, intent(out) :: update_nlist |
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real( kind = DP ) :: dispmx_tmp |
| 163 |
– |
real( kind = dp ) :: skin_thickness |
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integer :: nlocal |
| 164 |
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|
| 165 |
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|
| 166 |
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nlocal = natoms |
| 168 |
– |
skin_thickness = rlist - rcut |
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dispmx = 0.0E0_DP |
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!! calculate the largest displacement of any atom in any direction |
| 169 |
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|
| 170 |
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!! 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)) then |
| 172 |
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update_nlist = .true. |
| 173 |
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return |
| 174 |
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end if |
| 175 |
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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 |
| 183 |
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| 184 |
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dispmx_tmp = 0.0E0_DP |
| 201 |
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|
| 202 |
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#endif |
| 203 |
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|
| 204 |
+ |
|
| 205 |
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!! a conservative test of list skin crossings |
| 206 |
|
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
| 207 |
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|
| 208 |
< |
update_nlist = (dispmx.gt.(skin_thickness)) |
| 208 |
> |
update_nlist = (dispmx.gt.listSkin) |
| 209 |
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|
| 210 |
< |
end subroutine checkNeighborList |
| 210 |
> |
end subroutine checkNeighborList |
| 211 |
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| 212 |
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| 213 |
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!! Saves neighbor list for comparison in check. |
| 219 |
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real(kind = dp ), dimension(3,natoms), intent(in) :: q |
| 220 |
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integer :: list_size |
| 221 |
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|
| 222 |
+ |
|
| 223 |
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|
| 224 |
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!! get size of list |
| 225 |
|
list_size = natoms |
| 226 |
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|
| 227 |
|
if (.not. allocated(q0)) then |
| 228 |
|
allocate(q0(3,list_size)) |
| 229 |
< |
else if( list_size > size(q0)) then |
| 229 |
> |
else if( list_size > size(q0,2)) then |
| 230 |
|
deallocate(q0) |
| 231 |
|
allocate(q0(3,list_size)) |
| 232 |
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endif |
