| 1 |
!! Module neighborLists |
| 2 |
!! Impliments verlet neighbor lists for force modules. |
| 3 |
!! Automagically expands neighbor list if size too small |
| 4 |
!! up to maxAllocations times. If after maxAllocations we try to |
| 5 |
!! expand the neighbor list, we get an error message and quit. |
| 6 |
!! @author Charles F. Vardeman II |
| 7 |
!! @author Matthew Meineke |
| 8 |
!! @author J. Daniel Gezelter |
| 9 |
!! @version $Id: neighborLists.F90,v 1.4 2003-07-16 21:30:56 mmeineke Exp $, |
| 10 |
|
| 11 |
module neighborLists |
| 12 |
|
| 13 |
use definitions |
| 14 |
#ifdef IS_MPI |
| 15 |
use mpiSimulation |
| 16 |
#endif |
| 17 |
|
| 18 |
implicit none |
| 19 |
PRIVATE |
| 20 |
|
| 21 |
!--------------MODULE VARIABLES----------------------> |
| 22 |
!! Parameter for size > # of long range particles neighbor list |
| 23 |
!! should be. |
| 24 |
integer, parameter :: listMultiplier = 80 |
| 25 |
!! Maximum number of times we should reallocate neighbor list. |
| 26 |
integer, parameter :: maxAllocations = 5 |
| 27 |
!! Number of times we have allocated the neighbor list. |
| 28 |
integer, save :: nAllocations = 0 |
| 29 |
!! Pointer array to location in list for atom i. |
| 30 |
integer, dimension(:),public, pointer :: point => null() |
| 31 |
!! Neighbor list for atom i. |
| 32 |
integer, dimension(:),public, pointer :: list => null() |
| 33 |
!! Position array of previous positions for check. Allocated first time |
| 34 |
!! into saveNeighborList. |
| 35 |
real( kind = dp ), dimension(:,:), allocatable, save :: q0 |
| 36 |
!! Current list size |
| 37 |
integer, save :: listSize |
| 38 |
!--------------MODULE ACCESS--------------------------> |
| 39 |
public :: expandNeighborList |
| 40 |
public :: checkNeighborList |
| 41 |
public :: saveNeighborList |
| 42 |
public :: getNeighborListSize |
| 43 |
|
| 44 |
contains |
| 45 |
|
| 46 |
|
| 47 |
subroutine expandNeighborList(natoms, error) |
| 48 |
integer, intent(out) :: error |
| 49 |
integer :: natoms |
| 50 |
integer :: alloc_error |
| 51 |
integer :: oldSize = 0 |
| 52 |
integer :: newSize = 0 |
| 53 |
integer :: i |
| 54 |
integer, dimension(:), pointer :: newList => null() |
| 55 |
error = 0 |
| 56 |
|
| 57 |
|
| 58 |
!! First time through we should allocate point and list. |
| 59 |
!! If one is associated and one is not, something is wrong |
| 60 |
!! and return a error. |
| 61 |
|
| 62 |
#ifndef IS_MPI !!/Non MPI |
| 63 |
if (.not. associated(point) .and. & |
| 64 |
.not. associated(list) ) then |
| 65 |
allocate(point(natoms),stat=alloc_error) |
| 66 |
if (alloc_error /= 0) then |
| 67 |
write(default_error,*) & |
| 68 |
"ExpandNeighborLists: Error in allocating point" |
| 69 |
error = -1 |
| 70 |
return |
| 71 |
end if |
| 72 |
allocate(list(listMultiplier * natoms),stat=alloc_error) |
| 73 |
if (alloc_error /= 0) then |
| 74 |
write(default_error,*) & |
| 75 |
"ExpandNeighborLists: Error in allocating list" |
| 76 |
error = -1 |
| 77 |
return |
| 78 |
end if |
| 79 |
listSize = size(list) |
| 80 |
nAllocations = nAllocations + 1 |
| 81 |
return |
| 82 |
end if |
| 83 |
#else !!// MPI |
| 84 |
if (.not. associated(point) .and. & |
| 85 |
.not. associated(list) ) then |
| 86 |
allocate(point(getNRow(plan_row)),stat=alloc_error) |
| 87 |
if (alloc_error /= 0) then |
| 88 |
write(default_error,*) & |
| 89 |
"ExpandNeighborLists: Error in allocating MPI point" |
| 90 |
error = -1 |
| 91 |
return |
| 92 |
end if |
| 93 |
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 |
end if |
| 100 |
listSize = size(list) |
| 101 |
nAllocations = nAllocations + 1 |
| 102 |
return |
| 103 |
end if |
| 104 |
#endif !! //MPI |
| 105 |
|
| 106 |
! Expand the neighbor list |
| 107 |
|
| 108 |
! 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 |
return |
| 114 |
else !! Expand the list. |
| 115 |
oldSize = size(list) |
| 116 |
|
| 117 |
|
| 118 |
#ifdef IS_MPI !! MPI |
| 119 |
newSize = listMultiplier * getNCol(plan_col) + oldSize |
| 120 |
#else |
| 121 |
newSize = listMultiplier * natoms + oldSize |
| 122 |
#endif !! MPI |
| 123 |
|
| 124 |
|
| 125 |
|
| 126 |
allocate(newList(newSize), stat=alloc_error) |
| 127 |
if (alloc_error /= 0) then |
| 128 |
write(*,*) "Error allocating new neighborlist" |
| 129 |
error = -1 |
| 130 |
return |
| 131 |
end if |
| 132 |
|
| 133 |
!! Copy old list to new list |
| 134 |
do i = 1, oldSize |
| 135 |
newList(i) = list(i) |
| 136 |
end do |
| 137 |
!! Free old list |
| 138 |
if(associated(list)) deallocate(list,stat=alloc_error) |
| 139 |
if (alloc_error /= 0) then |
| 140 |
error = -1 |
| 141 |
return |
| 142 |
end if |
| 143 |
|
| 144 |
!! Point list at new list |
| 145 |
|
| 146 |
list => newList |
| 147 |
end if |
| 148 |
|
| 149 |
nAllocations = nAllocations + 1 |
| 150 |
listSize = size(list) |
| 151 |
end subroutine expandNeighborList |
| 152 |
|
| 153 |
!! checks to see if any long range particle has moved |
| 154 |
!! through the neighbor list skin thickness. |
| 155 |
subroutine checkNeighborList(natoms, q, listSkin, update_nlist) |
| 156 |
integer :: natoms |
| 157 |
real(kind = dp), intent(in) :: listSkin |
| 158 |
real( kind = dp ), dimension(:,:) :: q |
| 159 |
integer :: i |
| 160 |
real( kind = DP ) :: dispmx |
| 161 |
logical, intent(out) :: update_nlist |
| 162 |
real( kind = DP ) :: dispmx_tmp |
| 163 |
integer :: nlocal |
| 164 |
|
| 165 |
|
| 166 |
nlocal = natoms |
| 167 |
dispmx = 0.0E0_DP |
| 168 |
!! calculate the largest displacement of any atom in any direction |
| 169 |
|
| 170 |
!! If we have changed the particle idents, then we need to update |
| 171 |
if (.not. allocated(q0) .or. size(q0) /= nlocal) then |
| 172 |
update_nlist = .true. |
| 173 |
return |
| 174 |
end if |
| 175 |
|
| 176 |
|
| 177 |
#ifdef MPI |
| 178 |
|
| 179 |
dispmx_tmp = 0.0E0_DP |
| 180 |
do i = 1, nlocal |
| 181 |
dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx_tmp ) |
| 182 |
dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx_tmp ) |
| 183 |
dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx_tmp ) |
| 184 |
end do |
| 185 |
call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, & |
| 186 |
mpi_max,mpi_comm_world,mpi_err) |
| 187 |
|
| 188 |
#else |
| 189 |
|
| 190 |
dispmx = 0.0_DP |
| 191 |
do i = 1, nlocal |
| 192 |
dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
| 193 |
dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
| 194 |
dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
| 195 |
end do |
| 196 |
|
| 197 |
#endif |
| 198 |
|
| 199 |
!! a conservative test of list skin crossings |
| 200 |
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
| 201 |
|
| 202 |
update_nlist = (dispmx.gt.listSkin) |
| 203 |
|
| 204 |
end subroutine checkNeighborList |
| 205 |
|
| 206 |
|
| 207 |
!! Saves neighbor list for comparison in check. |
| 208 |
!! Save_neighborList will work even if the number of |
| 209 |
!! local atoms has changed. |
| 210 |
subroutine saveNeighborList(natoms, q) |
| 211 |
|
| 212 |
integer :: natoms |
| 213 |
real(kind = dp ), dimension(3,natoms), intent(in) :: q |
| 214 |
integer :: list_size |
| 215 |
|
| 216 |
|
| 217 |
!! get size of list |
| 218 |
list_size = natoms |
| 219 |
|
| 220 |
if (.not. allocated(q0)) then |
| 221 |
allocate(q0(3,list_size)) |
| 222 |
else if( list_size > size(q0)) then |
| 223 |
deallocate(q0) |
| 224 |
allocate(q0(3,list_size)) |
| 225 |
endif |
| 226 |
q0 = q |
| 227 |
end subroutine saveNeighborList |
| 228 |
|
| 229 |
|
| 230 |
function getNeighborListSize() result(returnListSize) |
| 231 |
integer :: returnListSize |
| 232 |
returnListSize = listSize |
| 233 |
end function getNeighborListSize |
| 234 |
|
| 235 |
end module neighborLists |
