--- trunk/OOPSE/libmdtools/neighborLists.F90	2003/04/04 19:57:01	459
+++ trunk/OOPSE/libmdtools/neighborLists.F90	2003/07/16 21:30:56	626
@@ -6,7 +6,7 @@
 !! @author Charles F. Vardeman II
 !! @author Matthew Meineke
 !! @author J. Daniel Gezelter
-!! @version $Id: neighborLists.F90,v 1.2 2003-04-04 19:57:01 mmeineke Exp $, 
+!! @version $Id: neighborLists.F90,v 1.4 2003-07-16 21:30:56 mmeineke Exp $, 
 
 module neighborLists
   
@@ -64,11 +64,15 @@ contains
          .not. associated(list) ) then
        allocate(point(natoms),stat=alloc_error)
        if (alloc_error /= 0) then
+          write(default_error,*) &
+               "ExpandNeighborLists: Error in allocating point"
           error = -1
           return
        end if
        allocate(list(listMultiplier * natoms),stat=alloc_error)
        if (alloc_error /= 0) then
+          write(default_error,*) &
+               "ExpandNeighborLists: Error in allocating list"
           error = -1
           return
        end if
@@ -81,11 +85,15 @@ contains
          .not. associated(list) ) then
        allocate(point(getNRow(plan_row)),stat=alloc_error)
        if (alloc_error /= 0) then
-          error = -1
+          write(default_error,*) &
+               "ExpandNeighborLists: Error in allocating MPI point"
+           error = -1
           return
        end if
        allocate(list(listMultiplier * getNCol(plan_col)),stat=alloc_error)
        if (alloc_error /= 0) then
+          write(default_error,*) &
+               "ExpandNeighborLists: Error in allocating MPI list"
           error = -1
           return
        end if
@@ -99,11 +107,14 @@ contains
     
     ! Check to see if we have exceeded the maximum number of allocations.
     if (nAllocations > maxAllocations) then
+       write(default_error,*) & 
+            "ExpandNeighborList: exceeded maximum number of re-allocations"
        error = -1
        return
     else !! Expand the list.
        oldSize = size(list)
 
+
 #ifdef IS_MPI !! MPI
        newSize = listMultiplier * getNCol(plan_col) + oldSize
 #else
@@ -141,19 +152,18 @@ 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
     
@@ -162,7 +172,8 @@ contains
        update_nlist = .true.
        return
     end if
-    
+
+
 #ifdef MPI 
     
     dispmx_tmp = 0.0E0_DP
@@ -188,7 +199,7 @@ contains
     !! 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