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!! Module neighborLists |
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!! Impliments verlet neighbor lists for force modules. |
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!! Implements verlet neighbor lists for force modules. |
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!! Automagically expands neighbor list if size too small |
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!! up to maxAllocations times. If after maxAllocations we try to |
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!! expand the neighbor list, we get an error message and quit. |
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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 1.11 2004-05-27 00:48:12 tim Exp $, |
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module neighborLists |
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contains |
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subroutine expandNeighborList(natoms, error) |
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subroutine expandNeighborList(nGroups, error) |
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integer, intent(out) :: error |
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integer :: natoms |
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integer :: nGroups |
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integer :: alloc_error |
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integer :: oldSize = 0 |
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integer :: newSize = 0 |
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integer :: i |
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integer, dimension(:), pointer :: newList => null() |
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error = 0 |
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error = 0 |
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!! First time through we should allocate point and list. |
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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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#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 |
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allocate(point(natoms),stat=alloc_error) |
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allocate(point(getNgroupsInRow(plan_group_row)),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 point" |
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error = -1 |
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"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 * getNgroupsInCol(plan_group_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 |
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allocate(point(getNRow(plan_row)),stat=alloc_error) |
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allocate(point(nGroups),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 MPI point" |
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error = -1 |
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"ExpandNeighborLists: Error in allocating 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 * getNCol(plan_col)),stat=alloc_error) |
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allocate(list(listMultiplier * nGroups),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 MPI list" |
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"ExpandNeighborLists: Error in allocating list" |
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error = -1 |
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return |
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end if |
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#ifdef IS_MPI !! MPI |
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newSize = listMultiplier * getNCol(plan_col) + oldSize |
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newSize = listMultiplier * getNgroupsInCol(plan_group_col) + oldSize |
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#else |
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newSize = listMultiplier * natoms + oldSize |
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newSize = listMultiplier * nGroups + oldSize |
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#endif !! MPI |
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!! checks to see if any long range particle has moved |
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!! through the neighbor list skin thickness. |
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subroutine checkNeighborList(natoms, q, rcut, rlist, update_nlist) |
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integer :: natoms |
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real(kind = dp), intent(in) :: rcut, rlist |
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subroutine checkNeighborList(nGroups, q, listSkin, update_nlist) |
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integer :: nGroups |
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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 |
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real( kind = dp ) :: skin_thickness |
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integer :: nlocal |
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nlocal = natoms |
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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 |
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!! If we have changed the particle idents, then we need to update |
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if (.not. allocated(q0) .or. size(q0) /= nlocal) then |
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if (.not. allocated(q0)) then |
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update_nlist = .true. |
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return |
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end if |
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if (size(q0,2) /= nGroups) then |
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update_nlist = .true. |
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return |
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end if |
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#ifdef MPI |
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dispmx_tmp = 0.0E0_DP |
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do i = 1, nlocal |
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do i = 1, nGroups |
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dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx_tmp ) |
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dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx_tmp ) |
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dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx_tmp ) |
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#else |
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dispmx = 0.0_DP |
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do i = 1, nlocal |
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do i = 1, nGroups |
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dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
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dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
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dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
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end do |
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#endif |
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#endif |
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!! a conservative test of list skin crossings |
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dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
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update_nlist = (dispmx.gt.(skin_thickness)) |
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end subroutine checkNeighborList |
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dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
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update_nlist = (dispmx.gt.listSkin) |
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end subroutine checkNeighborList |
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!! Saves neighbor list for comparison in check. |
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!! Save_neighborList will work even if the number of |
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!! local atoms has changed. |
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subroutine saveNeighborList(natoms, q) |
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subroutine saveNeighborList(nGroups, q) |
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integer :: natoms |
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real(kind = dp ), dimension(3,natoms), intent(in) :: q |
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integer :: nGroups |
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real(kind = dp ), dimension(3,nGroups), intent(in) :: q |
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integer :: list_size |
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!! get size of list |
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list_size = natoms |
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list_size = nGroups |
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if (.not. allocated(q0)) then |
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allocate(q0(3,list_size)) |
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else if( list_size > size(q0)) then |
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else if( list_size > size(q0,2)) then |
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deallocate(q0) |
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allocate(q0(3,list_size)) |
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endif |
