--- trunk/OOPSE/libmdtools/do_Forces.F90	2003/04/01 16:50:14	441
+++ trunk/OOPSE/libmdtools/do_Forces.F90	2003/07/02 21:26:55	572
@@ -4,7 +4,7 @@
 
 !! @author Charles F. Vardeman II
 !! @author Matthew Meineke
-!! @version $Id: do_Forces.F90,v 1.7 2003-04-01 16:50:14 chuckv Exp $, $Date: 2003-04-01 16:50:14 $, $Name: not supported by cvs2svn $, $Revision: 1.7 $
+!! @version $Id: do_Forces.F90,v 1.17 2003-07-02 21:26:55 mmeineke Exp $, $Date: 2003-07-02 21:26:55 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $
 
 module do_Forces
   use force_globals
@@ -140,8 +140,16 @@ contains
 
     if (FF_uses_GB .and. FF_uses_LJ) then
     endif
+    if (.not. do_forces_initialized) then
+       !! Create neighbor lists
+       call expandNeighborList(getNlocal(), my_status)
+       if (my_Status /= 0) then
+          write(default_error,*) "SimSetup: ExpandNeighborList returned error."
+          thisStat = -1
+          return
+       endif
+    endif
 
-
     do_forces_initialized = .true.    
  
   end subroutine init_FF
@@ -246,7 +254,7 @@ contains
        
        !! save current configuration, construct neighbor list, 
        !! and calculate forces
-       call saveNeighborList(q)
+       call saveNeighborList(nlocal, q)
        
        neighborListSize = size(list)
        nlist = 0       
@@ -313,7 +321,7 @@ contains
        
        ! save current configuration, contruct neighbor list, 
        ! and calculate forces
-       call saveNeighborList(q)
+       call saveNeighborList(natoms, q)
        
        neighborListSize = size(list)
    
@@ -479,9 +487,9 @@ contains
     endif
 
     if (do_stress) then
-       call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, &
+      call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
             mpi_comm_world,mpi_err)
-       call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, &
+       call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
             mpi_comm_world,mpi_err)
     endif
 
@@ -499,10 +507,10 @@ contains
   subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
 
     real( kind = dp ) :: pot
-    real( kind = dp ), dimension(:,:) :: u_l
-    real (kind=dp), dimension(:,:) :: A
-    real (kind=dp), dimension(:,:) :: f
-    real (kind=dp), dimension(:,:) :: t
+    real( kind = dp ), dimension(3,getNlocal()) :: u_l
+    real (kind=dp), dimension(9,getNlocal()) :: A
+    real (kind=dp), dimension(3,getNlocal()) :: f
+    real (kind=dp), dimension(3,getNlocal()) :: t
 
     logical, intent(inout) :: do_pot, do_stress
     integer, intent(in) :: i, j
@@ -517,7 +525,12 @@ contains
 
     r = sqrt(rijsq)
 
+
+
 #ifdef IS_MPI
+    if (tagRow(i) .eq. tagColumn(j)) then
+       write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
+    endif
 
     me_i = atid_row(i)
     me_j = atid_col(j)
@@ -584,21 +597,52 @@ contains
     real (kind = dp), dimension(3) :: q_i
     real (kind = dp), dimension(3) :: q_j
     real ( kind = dp ), intent(out) :: r_sq
-    real( kind = dp ) :: d(3)
-    real( kind = dp ) :: d_old(3)
-    d(1:3) = q_i(1:3) - q_j(1:3)
-    d_old = d
+    real( kind = dp ) :: d(3), scaled(3)
+    integer i
+
+    d(1:3) = q_j(1:3) - q_i(1:3)
+
     ! Wrap back into periodic box if necessary
     if ( SimUsesPBC() ) then
        
-       d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * &
-            int(abs(d(1:3)/box(1:3)) + 0.5_dp)
+       if( .not.boxIsOrthorhombic ) then
+          ! calc the scaled coordinates.
+          
+          scaled = matmul(HmatInv, d)
+          
+          ! wrap the scaled coordinates
+
+          scaled = scaled  - anint(scaled)
+          
+
+          ! calc the wrapped real coordinates from the wrapped scaled 
+          ! coordinates
+
+          d = matmul(Hmat,scaled)
+
+       else
+          ! calc the scaled coordinates.
+          
+          do i = 1, 3
+             scaled(i) = d(i) * HmatInv(i,i)
+             
+             ! wrap the scaled coordinates
+             
+             scaled(i) = scaled(i) - anint(scaled(i))
+             
+             ! calc the wrapped real coordinates from the wrapped scaled 
+             ! coordinates
+
+             d(i) = scaled(i)*Hmat(i,i)
+          enddo
+       endif
        
     endif
+    
     r_sq = dot_product(d,d)
-        
+    
   end subroutine get_interatomic_vector
-
+  
   subroutine check_initialization(error)
     integer, intent(out) :: error
     
@@ -655,7 +699,6 @@ contains
     rf = 0.0_dp
     tau_Temp = 0.0_dp
     virial_Temp = 0.0_dp
-    
   end subroutine zero_work_arrays
   
   function skipThisPair(atom1, atom2) result(skip_it)