6 |
|
!! @author Charles F. Vardeman II |
7 |
|
!! @author Matthew Meineke |
8 |
|
!! @author J. Daniel Gezelter |
9 |
< |
!! @version $Id: neighborLists.F90,v 1.3 2003-04-08 17:16:22 chuckv Exp $, |
9 |
> |
!! @version $Id: neighborLists.F90,v 1.8 2003-10-30 18:59:20 gezelter Exp $, |
10 |
|
|
11 |
|
module neighborLists |
12 |
|
|
52 |
|
integer :: newSize = 0 |
53 |
|
integer :: i |
54 |
|
integer, dimension(:), pointer :: newList => null() |
55 |
< |
error = 0 |
56 |
< |
|
55 |
> |
error = 0 |
56 |
|
|
57 |
|
!! First time through we should allocate point and list. |
58 |
|
!! If one is associated and one is not, something is wrong |
59 |
|
!! and return a error. |
60 |
|
|
61 |
< |
#ifndef IS_MPI !!/Non MPI |
61 |
> |
#ifdef IS_MPI !! // MPI |
62 |
|
if (.not. associated(point) .and. & |
63 |
|
.not. associated(list) ) then |
64 |
< |
allocate(point(natoms),stat=alloc_error) |
64 |
> |
allocate(point(getNRow(plan_row)),stat=alloc_error) |
65 |
|
if (alloc_error /= 0) then |
66 |
|
write(default_error,*) & |
67 |
< |
"ExpandNeighborLists: Error in allocating point" |
68 |
< |
error = -1 |
67 |
> |
"ExpandNeighborLists: Error in allocating MPI point" |
68 |
> |
error = -1 |
69 |
|
return |
70 |
|
end if |
71 |
< |
allocate(list(listMultiplier * natoms),stat=alloc_error) |
71 |
> |
allocate(list(listMultiplier * getNCol(plan_col)),stat=alloc_error) |
72 |
|
if (alloc_error /= 0) then |
73 |
|
write(default_error,*) & |
74 |
< |
"ExpandNeighborLists: Error in allocating list" |
74 |
> |
"ExpandNeighborLists: Error in allocating MPI list" |
75 |
|
error = -1 |
76 |
|
return |
77 |
|
end if |
79 |
|
nAllocations = nAllocations + 1 |
80 |
|
return |
81 |
|
end if |
82 |
< |
#else !!// MPI |
82 |
> |
#else !! // NONMPI |
83 |
|
if (.not. associated(point) .and. & |
84 |
|
.not. associated(list) ) then |
85 |
< |
allocate(point(getNRow(plan_row)),stat=alloc_error) |
85 |
> |
allocate(point(natoms),stat=alloc_error) |
86 |
|
if (alloc_error /= 0) then |
87 |
|
write(default_error,*) & |
88 |
< |
"ExpandNeighborLists: Error in allocating MPI point" |
89 |
< |
error = -1 |
88 |
> |
"ExpandNeighborLists: Error in allocating point" |
89 |
> |
error = -1 |
90 |
|
return |
91 |
|
end if |
92 |
< |
allocate(list(listMultiplier * getNCol(plan_col)),stat=alloc_error) |
92 |
> |
allocate(list(listMultiplier * natoms),stat=alloc_error) |
93 |
|
if (alloc_error /= 0) then |
94 |
|
write(default_error,*) & |
95 |
< |
"ExpandNeighborLists: Error in allocating MPI list" |
95 |
> |
"ExpandNeighborLists: Error in allocating list" |
96 |
|
error = -1 |
97 |
|
return |
98 |
|
end if |
151 |
|
|
152 |
|
!! checks to see if any long range particle has moved |
153 |
|
!! through the neighbor list skin thickness. |
154 |
< |
subroutine checkNeighborList(natoms, q, rcut, rlist, update_nlist) |
154 |
> |
subroutine checkNeighborList(natoms, q, listSkin, update_nlist) |
155 |
|
integer :: natoms |
156 |
< |
real(kind = dp), intent(in) :: rcut, rlist |
156 |
> |
real(kind = dp), intent(in) :: listSkin |
157 |
|
real( kind = dp ), dimension(:,:) :: q |
158 |
|
integer :: i |
159 |
|
real( kind = DP ) :: dispmx |
160 |
|
logical, intent(out) :: update_nlist |
161 |
|
real( kind = DP ) :: dispmx_tmp |
163 |
– |
real( kind = dp ) :: skin_thickness |
162 |
|
integer :: nlocal |
163 |
|
|
166 |
– |
|
164 |
|
nlocal = natoms |
168 |
– |
skin_thickness = rlist - rcut |
165 |
|
dispmx = 0.0E0_DP |
166 |
|
!! calculate the largest displacement of any atom in any direction |
167 |
|
|
168 |
|
!! If we have changed the particle idents, then we need to update |
169 |
< |
if (.not. allocated(q0) .or. size(q0) /= nlocal) then |
169 |
> |
if (.not. allocated(q0)) then |
170 |
|
update_nlist = .true. |
171 |
|
return |
172 |
|
end if |
173 |
|
|
174 |
+ |
if (size(q0,2) /= nlocal) then |
175 |
+ |
update_nlist = .true. |
176 |
+ |
return |
177 |
+ |
end if |
178 |
|
|
179 |
+ |
|
180 |
|
#ifdef MPI |
181 |
|
|
182 |
|
dispmx_tmp = 0.0E0_DP |
197 |
|
dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
198 |
|
end do |
199 |
|
|
200 |
< |
#endif |
201 |
< |
|
200 |
> |
#endif |
201 |
> |
|
202 |
|
!! a conservative test of list skin crossings |
203 |
< |
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
203 |
> |
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
204 |
> |
|
205 |
> |
update_nlist = (dispmx.gt.listSkin) |
206 |
|
|
207 |
< |
update_nlist = (dispmx.gt.(skin_thickness)) |
205 |
< |
|
206 |
< |
end subroutine checkNeighborList |
207 |
> |
end subroutine checkNeighborList |
208 |
|
|
209 |
|
|
210 |
|
!! Saves neighbor list for comparison in check. |
215 |
|
integer :: natoms |
216 |
|
real(kind = dp ), dimension(3,natoms), intent(in) :: q |
217 |
|
integer :: list_size |
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 |