| 1 |
chuckv |
284 |
!! 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 1.1 2003-02-25 21:30:09 chuckv Exp $, |
| 10 |
|
|
|
| 11 |
|
|
module neighborLists |
| 12 |
|
|
use simulation |
| 13 |
|
|
#ifdef IS_MPI |
| 14 |
|
|
use mpiSimulation |
| 15 |
|
|
#endif |
| 16 |
|
|
|
| 17 |
|
|
implicit none |
| 18 |
|
|
PRIVATE |
| 19 |
|
|
|
| 20 |
|
|
!--------------MODULE VARIABLES----------------------> |
| 21 |
|
|
!! Parameter for size > # of long range particles neighbor list |
| 22 |
|
|
!! should be. |
| 23 |
|
|
integer, parameter, :: listMultiplier = 80 |
| 24 |
|
|
!! Maximum number of times we should reallocate neighbor list. |
| 25 |
|
|
integer, parameter, :: maxAllocations = 5 |
| 26 |
|
|
!! Number of times we have allocated the neighbor list. |
| 27 |
|
|
integer, save :: nAllocations = 0 |
| 28 |
|
|
!! Pointer array to location in list for atom i. |
| 29 |
|
|
integer, dimension(:),public, pointer :: point => null() |
| 30 |
|
|
!! Neighbor list for atom i. |
| 31 |
|
|
integer, dimension(:),public, pointer :: list => null() |
| 32 |
|
|
!! Position array of previous positions for check. Allocated first time |
| 33 |
|
|
!! into save_neighborList. |
| 34 |
|
|
real( kind = dp ),dimension(:,:), allocatable , save :: q0 = 0.0_dp |
| 35 |
|
|
!! Current list size |
| 36 |
|
|
integer, save :: listSize |
| 37 |
|
|
!--------------MODULE ACCESS--------------------------> |
| 38 |
|
|
public :: expandList |
| 39 |
|
|
public :: check |
| 40 |
|
|
public :: save_neighborList |
| 41 |
|
|
|
| 42 |
|
|
contains |
| 43 |
|
|
|
| 44 |
|
|
|
| 45 |
|
|
subroutine expandList(error) |
| 46 |
|
|
integer, intent(out) :: error |
| 47 |
|
|
|
| 48 |
|
|
integer :: alloc_error |
| 49 |
|
|
integer :: oldSize = 0 |
| 50 |
|
|
integer :: newSize = 0 |
| 51 |
|
|
integer,dimension(:), pointer :: new_list => null() |
| 52 |
|
|
error = 0 |
| 53 |
|
|
|
| 54 |
|
|
|
| 55 |
|
|
!! First time through we should allocate point and list. |
| 56 |
|
|
!! If one is associated and one is not, something is wrong |
| 57 |
|
|
!! and return a error. |
| 58 |
|
|
#ifndef IS_MPI !!/Non MPI |
| 59 |
|
|
if (.not. associated(point) .and. & |
| 60 |
|
|
.not. associated(list) ) then |
| 61 |
|
|
allocate(point(getNlocal()),stat=alloc_error) |
| 62 |
|
|
if (alloc_error /= 0) then |
| 63 |
|
|
error = -1 |
| 64 |
|
|
return |
| 65 |
|
|
end if |
| 66 |
|
|
allocate(list(listMultiplier * getNlocal()),stat=alloc_error) |
| 67 |
|
|
if (alloc_error /= 0) then |
| 68 |
|
|
error = -1 |
| 69 |
|
|
return |
| 70 |
|
|
end if |
| 71 |
|
|
nAllocations = nAllocations + 1 |
| 72 |
|
|
else |
| 73 |
|
|
error = -1 |
| 74 |
|
|
return |
| 75 |
|
|
end if |
| 76 |
|
|
#else !!// MPI |
| 77 |
|
|
if (.not. associated(point) .and. & |
| 78 |
|
|
.not. associated(list) ) then |
| 79 |
|
|
allocate(point(getNRow()),stat=alloc_error) |
| 80 |
|
|
if (alloc_error /= 0) then |
| 81 |
|
|
error = -1 |
| 82 |
|
|
return |
| 83 |
|
|
end if |
| 84 |
|
|
allocate(list(listMultiplier * getNCol()),stat=alloc_error) |
| 85 |
|
|
if (alloc_error /= 0) then |
| 86 |
|
|
error = -1 |
| 87 |
|
|
return |
| 88 |
|
|
end if |
| 89 |
|
|
nAllocations = nAllocations + 1 |
| 90 |
|
|
return |
| 91 |
|
|
else |
| 92 |
|
|
error = -1 |
| 93 |
|
|
return |
| 94 |
|
|
end if |
| 95 |
|
|
#endif !! //MPI |
| 96 |
|
|
|
| 97 |
|
|
! Expand the neighbor list |
| 98 |
|
|
|
| 99 |
|
|
! Check to see if we have exceeded the maximum number of allocations. |
| 100 |
|
|
if (nAllocations > maxAllocations) then |
| 101 |
|
|
error = -1 |
| 102 |
|
|
return |
| 103 |
|
|
else !! Expand the list. |
| 104 |
|
|
oldSize = size(list) |
| 105 |
|
|
|
| 106 |
|
|
#ifndef IS_MPI !!Not MPI |
| 107 |
|
|
newSize = listMultiplier * getNlocal() + oldSize |
| 108 |
|
|
allocate(newList(newSize), stat=alloc_error) |
| 109 |
|
|
if (alloc_error /= 0) then |
| 110 |
|
|
error = -1 |
| 111 |
|
|
return |
| 112 |
|
|
end if |
| 113 |
|
|
#else !! IS_MPI |
| 114 |
|
|
newSize = listMultiplier * getNCol() + oldSize |
| 115 |
|
|
allocate(newList(newSize), stat = alloc_error) |
| 116 |
|
|
if (alloc_error /= 0) then |
| 117 |
|
|
error = -1 |
| 118 |
|
|
return |
| 119 |
|
|
end if |
| 120 |
|
|
#endif !! IS_MPI |
| 121 |
|
|
!! Copy old list to new list |
| 122 |
|
|
do i = 1, oldSize |
| 123 |
|
|
newList(i) = list(i) |
| 124 |
|
|
end do |
| 125 |
|
|
!! Free old list |
| 126 |
|
|
deallocate(list,stat=alloc_error) |
| 127 |
|
|
if (alloc_error /= 0) then |
| 128 |
|
|
error = -1 |
| 129 |
|
|
return |
| 130 |
|
|
end if |
| 131 |
|
|
|
| 132 |
|
|
!! Point list at new list |
| 133 |
|
|
list => newList |
| 134 |
|
|
end if |
| 135 |
|
|
|
| 136 |
|
|
listSize = size(list) |
| 137 |
|
|
end subroutine expandList |
| 138 |
|
|
|
| 139 |
|
|
!! checks to see if any long range particle has moved |
| 140 |
|
|
!! through the neighbor list skin thickness. |
| 141 |
|
|
subroutine check(q,update_nlist) |
| 142 |
|
|
real( kind = dp ), dimension(:,:) :: q |
| 143 |
|
|
integer :: i |
| 144 |
|
|
real( kind = DP ) :: dispmx |
| 145 |
|
|
logical, intent(out) :: update_nlist |
| 146 |
|
|
real( kind = DP ) :: dispmx_tmp |
| 147 |
|
|
real( kind = dp ) :: skin_thickness |
| 148 |
|
|
integer :: nlocal |
| 149 |
|
|
|
| 150 |
|
|
nlocal = getNlocal() |
| 151 |
|
|
skin_thickness = getRcut() - getRlist() |
| 152 |
|
|
dispmx = 0.0E0_DP |
| 153 |
|
|
!! calculate the largest displacement of any atom in any direction |
| 154 |
|
|
|
| 155 |
|
|
|
| 156 |
|
|
|
| 157 |
|
|
#ifdef MPI |
| 158 |
|
|
|
| 159 |
|
|
!! If we have changed the particle idents, then we need to update |
| 160 |
|
|
if (.not. allocated(q0) .or. & |
| 161 |
|
|
size(q0) /= nlocal) then |
| 162 |
|
|
update_nlist = .true. |
| 163 |
|
|
return |
| 164 |
|
|
end if |
| 165 |
|
|
|
| 166 |
|
|
dispmx_tmp = 0.0E0_DP |
| 167 |
|
|
do i = 1, nlocal |
| 168 |
|
|
dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
| 169 |
|
|
dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
| 170 |
|
|
dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
| 171 |
|
|
end do |
| 172 |
|
|
call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, & |
| 173 |
|
|
mpi_max,mpi_comm_world,mpi_err) |
| 174 |
|
|
#else |
| 175 |
|
|
|
| 176 |
|
|
do i = 1, nlocal |
| 177 |
|
|
dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
| 178 |
|
|
dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
| 179 |
|
|
dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
| 180 |
|
|
end do |
| 181 |
|
|
#endif |
| 182 |
|
|
|
| 183 |
|
|
!! a conservative test of list skin crossings |
| 184 |
|
|
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
| 185 |
|
|
|
| 186 |
|
|
update_nlist = (dispmx.gt.(skin_thickness)) |
| 187 |
|
|
|
| 188 |
|
|
end subroutine check |
| 189 |
|
|
|
| 190 |
|
|
|
| 191 |
|
|
!! Saves neighbor list for comparison in check. |
| 192 |
|
|
!! Save_neighborList will work even if the number of |
| 193 |
|
|
!! local atoms has changed. |
| 194 |
|
|
subroutine save_neighborList(q) |
| 195 |
|
|
real(kind = dp ), dimension(:,:), intent(in) :: q |
| 196 |
|
|
integer :: list_size |
| 197 |
|
|
|
| 198 |
|
|
!! get size of list |
| 199 |
|
|
list_size = size(q) |
| 200 |
|
|
|
| 201 |
|
|
if (.not. allocated(q0)) then |
| 202 |
|
|
allocate(q0(3,list_size)) |
| 203 |
|
|
else if( list_size > size(q0)) then |
| 204 |
|
|
deallocate(q0) |
| 205 |
|
|
allocate(q0(3,list_size)) |
| 206 |
|
|
endif |
| 207 |
|
|
q0 = q |
| 208 |
|
|
end subroutine save_neighborList |
| 209 |
|
|
|
| 210 |
|
|
|
| 211 |
|
|
end module neighborLists |
