--- trunk/OOPSE/libmdtools/do_Forces.F90	2003/04/07 20:50:46	470
+++ trunk/OOPSE/libmdtools/do_Forces.F90	2003/07/14 21:28:54	597
@@ -4,7 +4,7 @@
 
 !! @author Charles F. Vardeman II
 !! @author Matthew Meineke
-!! @version $Id: do_Forces.F90,v 1.11 2003-04-07 20:50:46 chuckv Exp $, $Date: 2003-04-07 20:50:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $
+!! @version $Id: do_Forces.F90,v 1.18 2003-07-14 21:28:54 mmeineke Exp $, $Date: 2003-07-14 21:28:54 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $
 
 module do_Forces
   use force_globals
@@ -140,7 +140,15 @@ 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.    
  
@@ -210,7 +218,6 @@ contains
 
     do_pot = do_pot_c
     do_stress = do_stress_c
-    
 
     ! Gather all information needed by all force loops:
     
@@ -480,7 +487,7 @@ contains
     endif
 
     if (do_stress) then
-       call mpi_allreduce(tau_Temp, tau,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_Temp, virial,1,mpi_double_precision,mpi_sum, &
             mpi_comm_world,mpi_err)
@@ -495,6 +502,14 @@ contains
 
 #endif
     
+    write(*,*) 'T(1) = '
+    write(*,'(3es12.3)') t(1,1), t(1,2), t(1,3)
+    write(*,*)
+
+    write(*,*) 'T(2) = '
+    write(*,'(3es12.3)') t(2,1), t(2,2), t(2,3)
+    write(*,*)
+
   end subroutine do_force_loop
 
   subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
@@ -518,7 +533,31 @@ contains
 
     r = sqrt(rijsq)
 
+    write(*,*) 'ul(1) = '
+    write(*,'(3es12.3)') u_l(1,1), u_l(1,2), u_l(1,3)
+    write(*,*)
+
+    write(*,*) 'ul(2) = '
+    write(*,'(3es12.3)') u_l(2,1), u_l(2,2), u_l(2,3)
+    write(*,*)
+
+
+    write(*,*) 'A(1) = '
+    write(*,'(3es12.3)') A(1,1), A(2,1), A(3,1)
+    write(*,'(3es12.3)') A(4,1), A(5,1), A(6,1)
+    write(*,'(3es12.3)') A(7,1), A(8,1), A(9,1)
+    write(*,*) 
+    write(*,*) 'A(2) = '
+    write(*,'(3es12.3)') A(1,2), A(2,2), A(3,2)
+    write(*,'(3es12.3)') A(4,2), A(5,2), A(6,2)
+    write(*,'(3es12.3)') A(7,2), A(8,2), A(9,2)
+    write(*,*)
+
+
 #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)
@@ -577,6 +616,8 @@ contains
        endif
     endif
      
+
+
   end subroutine do_pair
 
 
@@ -585,21 +626,52 @@ 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