--- trunk/OOPSE/libmdtools/neighborLists.F90	2003/04/08 17:16:22	480
+++ trunk/OOPSE/libmdtools/neighborLists.F90	2003/09/05 21:28:52	747
@@ -6,7 +6,7 @@
 !! @author Charles F. Vardeman II
 !! @author Matthew Meineke
 !! @author J. Daniel Gezelter
-!! @version $Id: neighborLists.F90,v 1.3 2003-04-08 17:16:22 chuckv Exp $, 
+!! @version $Id: neighborLists.F90,v 1.6 2003-09-05 21:28:19 gezelter Exp $, 
 
 module neighborLists
   
@@ -59,20 +59,20 @@ contains
     !! If one is associated and one is not, something is wrong
     !! and return a error.
 
-#ifndef IS_MPI !!/Non MPI
+#ifdef IS_MPI !! // MPI
     if (.not. associated(point) .and. &
          .not. associated(list) ) then
-       allocate(point(natoms),stat=alloc_error)
+       allocate(point(getNRow(plan_row)),stat=alloc_error)
        if (alloc_error /= 0) then
           write(default_error,*) &
-               "ExpandNeighborLists: Error in allocating point"
-          error = -1
+               "ExpandNeighborLists: Error in allocating MPI point"
+           error = -1
           return
        end if
-       allocate(list(listMultiplier * natoms),stat=alloc_error)
+       allocate(list(listMultiplier * getNCol(plan_col)),stat=alloc_error)
        if (alloc_error /= 0) then
           write(default_error,*) &
-               "ExpandNeighborLists: Error in allocating list"
+               "ExpandNeighborLists: Error in allocating MPI list"
           error = -1
           return
        end if
@@ -80,20 +80,20 @@ contains
        nAllocations = nAllocations + 1
        return
     end if
-#else !!// MPI
+#else !! // NONMPI
     if (.not. associated(point) .and. &
          .not. associated(list) ) then
-       allocate(point(getNRow(plan_row)),stat=alloc_error)
+       allocate(point(natoms),stat=alloc_error)
        if (alloc_error /= 0) then
           write(default_error,*) &
-               "ExpandNeighborLists: Error in allocating MPI point"
-           error = -1
+               "ExpandNeighborLists: Error in allocating point"
+          error = -1
           return
        end if
-       allocate(list(listMultiplier * getNCol(plan_col)),stat=alloc_error)
+       allocate(list(listMultiplier * natoms),stat=alloc_error)
        if (alloc_error /= 0) then
           write(default_error,*) &
-               "ExpandNeighborLists: Error in allocating MPI list"
+               "ExpandNeighborLists: Error in allocating list"
           error = -1
           return
        end if
@@ -152,25 +152,23 @@ contains
   
   !! checks to see if any long range particle has moved
   !! through the neighbor list skin thickness.
-  subroutine checkNeighborList(natoms, q, rcut, rlist, update_nlist)
+  subroutine checkNeighborList(natoms, q, listSkin, update_nlist)
     integer :: natoms
-    real(kind = dp), intent(in) :: rcut, rlist
+    real(kind = dp), intent(in) :: listSkin
     real( kind = dp ), dimension(:,:)  :: q 
     integer :: i
     real( kind = DP ) :: dispmx 
     logical, intent(out) :: update_nlist
     real( kind = DP ) :: dispmx_tmp
-    real( kind = dp ) :: skin_thickness
     integer :: nlocal
 
 
     nlocal = natoms
-    skin_thickness = rlist - rcut
     dispmx = 0.0E0_DP
     !! calculate the largest displacement of any atom in any direction
     
     !! If we have changed the particle idents, then we need to update    
-    if (.not. allocated(q0) .or. size(q0) /= nlocal) then
+    if (.not. allocated(q0) .or. size(q0,2) /= nlocal) then
        update_nlist = .true.
        return
     end if
@@ -198,12 +196,13 @@ contains
 
 #endif
     
+
     !! a conservative test of list skin crossings
     dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx)
     
-    update_nlist = (dispmx.gt.(skin_thickness))
+    update_nlist = (dispmx.gt.listSkin)
     
-  end subroutine checkNeighborList
+   end subroutine checkNeighborList
   
   
   !! Saves neighbor list for comparison in check.
@@ -215,13 +214,14 @@ contains
     real(kind = dp ), dimension(3,natoms), intent(in)  :: q
     integer :: list_size
 
+
     
     !! get size of list
     list_size = natoms
     
     if (.not. allocated(q0)) then
        allocate(q0(3,list_size))
-    else if( list_size > size(q0)) then
+    else if( list_size > size(q0,2)) then
        deallocate(q0)
        allocate(q0(3,list_size))
     endif