--- trunk/OOPSE/libmdtools/do_Forces.F90	2003/03/21 22:11:50	388
+++ 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 1.2 2003-03-21 22:11:50 chuckv Exp $, $Date: 2003-03-21 22:11:50 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $
+!! @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
@@ -167,7 +175,7 @@ contains
     logical ( kind = 2) :: do_pot_c, do_stress_c
     logical :: do_pot
     logical :: do_stress
-#ifdef IS_MPI
+#ifdef IS_MPI 
     real( kind = DP ) :: pot_local
     integer :: nrow
     integer :: ncol
@@ -189,6 +197,7 @@ contains
     !! initialize local variables  
 
 #ifdef IS_MPI
+    pot_local = 0.0_dp
     nlocal = getNlocal()
     nrow   = getNrow(plan_row)
     ncol   = getNcol(plan_col)
@@ -196,7 +205,7 @@ contains
     nlocal = getNlocal()
     natoms = nlocal
 #endif
-
+   
     call getRcut(rcut,rc2=rcutsq)
     call getRlist(rlist,rlistsq)
     
@@ -245,7 +254,7 @@ contains
        
        !! save current configuration, construct neighbor list, 
        !! and calculate forces
-       call saveNeighborList(q)
+       call saveNeighborList(nlocal, q)
        
        neighborListSize = size(list)
        nlist = 0       
@@ -277,7 +286,7 @@ contains
                                 
                 if (rijsq <  rcutsq) then
                    call do_pair(i, j, rijsq, d, do_pot, do_stress, &
-                        u_l, A, f, t,pot)
+                        u_l, A, f, t, pot_local)
                 endif
              endif
           enddo inner
@@ -299,7 +308,7 @@ contains
 
                 call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
                 call do_pair(i, j, rijsq, d, do_pot, do_stress, &
-                     u_l, A, f, t,pot)
+                     u_l, A, f, t, pot_local)
 
              enddo
           endif
@@ -312,7 +321,7 @@ contains
        
        ! save current configuration, contruct neighbor list, 
        ! and calculate forces
-       call saveNeighborList(q)
+       call saveNeighborList(natoms, q)
        
        neighborListSize = size(list)
    
@@ -346,7 +355,7 @@ contains
                 
                 if (rijsq <  rcutsq) then
                    call do_pair(i, j, rijsq, d, do_pot, do_stress, &
-                        u_l, A, f, t,pot)
+                        u_l, A, f, t, pot)
                 endif
              endif
           enddo inner
@@ -368,7 +377,7 @@ contains
 
                 call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
                 call do_pair(i, j, rijsq, d, do_pot, do_stress, &
-                     u_l, A, f, t,pot)
+                     u_l, A, f, t, pot)
 
              enddo
           endif
@@ -381,15 +390,26 @@ contains
     
 #ifdef IS_MPI
     !!distribute forces
-    
-    call scatter(f_Row,f,plan_row3d)
+   
+    f_temp = 0.0_dp
+    call scatter(f_Row,f_temp,plan_row3d)
+    do i = 1,nlocal
+       f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
+    end do
+
+    f_temp = 0.0_dp
     call scatter(f_Col,f_temp,plan_col3d)
     do i = 1,nlocal
        f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
     end do
     
     if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
-       call scatter(t_Row,t,plan_row3d)
+       t_temp = 0.0_dp
+       call scatter(t_Row,t_temp,plan_row3d)
+       do i = 1,nlocal
+          t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
+       end do
+       t_temp = 0.0_dp
        call scatter(t_Col,t_temp,plan_col3d)
        
        do i = 1,nlocal
@@ -400,20 +420,20 @@ contains
     if (do_pot) then
        ! scatter/gather pot_row into the members of my column
        call scatter(pot_Row, pot_Temp, plan_row)
-       
+
        ! scatter/gather pot_local into all other procs
        ! add resultant to get total pot
        do i = 1, nlocal
           pot_local = pot_local + pot_Temp(i)
        enddo
+       
+       pot_Temp = 0.0_DP 
 
-       pot_Temp = 0.0_DP
-
        call scatter(pot_Col, pot_Temp, plan_col)
        do i = 1, nlocal
           pot_local = pot_local + pot_Temp(i)
        enddo
-       
+
     endif    
 #endif
 
@@ -461,15 +481,15 @@ contains
 #ifdef IS_MPI
 
     if (do_pot) then
-       pot = pot_local
+       pot = pot + pot_local
        !! we assume the c code will do the allreduce to get the total potential
        !! we could do it right here if we needed to...
     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
 
@@ -484,13 +504,13 @@ contains
     
   end subroutine do_force_loop
 
-  subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot)
+  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
@@ -505,7 +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)
@@ -572,21 +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
+       
+       if( .not.boxIsOrthorhombic ) then
+          ! calc the scaled coordinates.
+          
+          scaled = matmul(HmatInv, d)
+          
+          ! wrap the scaled coordinates
 
-       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)
+          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
     
@@ -643,7 +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)
@@ -687,7 +742,7 @@ contains
 #else
     unique_id_2 = atom2
 #endif
-    
+
 #ifdef IS_MPI
     !! this situation should only arise in MPI simulations
     if (unique_id_1 == unique_id_2) then
@@ -697,14 +752,18 @@ contains
     
     !! this prevents us from doing the pair on multiple processors
     if (unique_id_1 < unique_id_2) then
-       if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true.
-       return
+       if (mod(unique_id_1 + unique_id_2,2) == 0) then
+          skip_it = .true.
+          return
+       endif
     else                
-       if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true.
-       return
+       if (mod(unique_id_1 + unique_id_2,2) == 1) then 
+          skip_it = .true.
+          return
+       endif
     endif
 #endif
-
+ 
     !! the rest of these situations can happen in all simulations:
     do i = 1, nExcludes_global       
        if ((excludesGlobal(i) == unique_id_1) .or. &
@@ -713,7 +772,7 @@ contains
           return
        endif
     enddo
- 
+
     do i = 1, nExcludes_local
        if (excludesLocal(1,i) == unique_id_1) then
           if (excludesLocal(2,i) == unique_id_2) then