--- trunk/OOPSE/libmdtools/do_Forces.F90	2003/08/07 00:47:33	669
+++ trunk/OOPSE/libmdtools/do_Forces.F90	2003/12/19 17:25:00	887
@@ -4,7 +4,7 @@
 
 !! @author Charles F. Vardeman II
 !! @author Matthew Meineke
-!! @version $Id: do_Forces.F90,v 1.27 2003-08-07 00:47:33 chuckv Exp $, $Date: 2003-08-07 00:47:33 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $
+!! @version $Id: do_Forces.F90,v 1.39 2003-12-19 17:25:00 mmeineke Exp $, $Date: 2003-12-19 17:25:00 $, $Name: not supported by cvs2svn $, $Revision: 1.39 $
 
 module do_Forces
   use force_globals
@@ -45,6 +45,12 @@ contains
   public :: do_force_loop
   public :: setRlistDF
 
+#ifdef PROFILE
+  public :: getforcetime
+  real, save :: forceTime = 0
+  real :: forceTimeInitial, forceTimeFinal
+#endif
+
 contains
 
   subroutine setRlistDF( this_rlist )
@@ -146,8 +152,9 @@ contains
 
 
     if (FF_uses_EAM) then
-       call init_EAM_FF(my_status) 
+         call init_EAM_FF(my_status) 
        if (my_status /= 0) then
+          write(*,*) "init_EAM_FF returned a bad status"
           thisStat = -1
           return
        end if
@@ -206,6 +213,7 @@ contains
     real( kind = DP ) :: pot_local
     integer :: nrow
     integer :: ncol
+    integer :: nprocs
 #endif
     integer :: nlocal
     integer :: natoms    
@@ -221,8 +229,7 @@ contains
     integer :: listerror, error
     integer :: localError
 
-    real(kind=dp) :: listSkin = 1.0
-    
+    real(kind=dp) :: listSkin = 1.0   
 
     !! initialize local variables  
 
@@ -264,6 +271,12 @@ contains
     endif
     
 #endif
+
+!! Begin force loop timing:
+#ifdef PROFILE
+    call cpu_time(forceTimeInitial)
+    nloops = nloops + 1
+#endif
   
     if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
        !! See if we need to update neighbor lists
@@ -272,7 +285,7 @@ contains
        !! do_prepair_loop_if_needed
        !! if_mpi_scatter_stuff_from_prepair
        !! if_mpi_gather_stuff_from_prepair_to_main_loop
-
+     
 !--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>>
 #ifdef IS_MPI
     
@@ -348,7 +361,7 @@ contains
        neighborListSize = size(list)
    
        nlist = 0
-       
+
        do i = 1, natoms-1
           point(i) = nlist + 1
           
@@ -360,7 +373,8 @@ contains
            
 
              if (rijsq < rlistsq) then
-                
+
+           
                 nlist = nlist + 1
               
                 if (nlist > neighborListSize) then
@@ -385,7 +399,7 @@ contains
        point(natoms) = nlist + 1
        
     else !! (update)
-       
+   
        ! use the list to find the neighbors
        do i = 1, natoms-1
           JBEG = POINT(i)
@@ -406,7 +420,10 @@ contains
     endif    
 #endif 
     !! Do rest of preforce calculations
-   call do_preforce(nlocal,pot)
+    !! do necessary preforce calculations   
+    call do_preforce(nlocal,pot)
+   ! we have already updated the neighbor list set it to false...
+   update_nlist = .false.
     else
        !! See if we need to update neighbor lists for non pre-pair
        call checkNeighborList(nlocal, q, listSkin, update_nlist)   
@@ -425,7 +442,6 @@ contains
 #ifdef IS_MPI
     
     if (update_nlist) then
-       
        !! save current configuration, construct neighbor list, 
        !! and calculate forces
        call saveNeighborList(nlocal, q)
@@ -491,7 +507,7 @@ contains
 #else
     
     if (update_nlist) then
-       
+
        ! save current configuration, contruct neighbor list, 
        ! and calculate forces
        call saveNeighborList(natoms, q)
@@ -559,7 +575,14 @@ contains
 #endif 
     
     ! phew, done with main loop.
-    
+ 
+!! Do timing
+#ifdef PROFILE
+    call cpu_time(forceTimeFinal)
+    forceTime = forceTime + forceTimeFinal - forceTimeInitial
+#endif
+
+
 #ifdef IS_MPI
     !!distribute forces
    
@@ -671,9 +694,11 @@ contains
        tau = tau_Temp
        virial = virial_Temp
     endif
-
+    
 #endif
     
+    
+    
   end subroutine do_force_loop
 
   subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
@@ -726,7 +751,6 @@ contains
        call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
        
        if ( is_DP_i .and. is_DP_j ) then
-          
           call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, &
                do_pot, do_stress)
           if (FF_uses_RF .and. SimUsesRF()) then
@@ -751,6 +775,7 @@ contains
 
     if (FF_uses_GB .and. SimUsesGB()) then
 
+
        call getElementProperty(atypes, me_i, "is_GB", is_GB_i)
        call getElementProperty(atypes, me_j, "is_GB", is_GB_j)
        
@@ -811,7 +836,7 @@ contains
    me_j = atid(j)
    
 #endif
-   
+    
    if (FF_uses_EAM .and. SimUsesEAM()) then
       call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
       call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
@@ -819,7 +844,8 @@ contains
       if ( is_EAM_i .and. is_EAM_j ) &
            call calc_EAM_prepair_rho(i, j, d, r, rijsq )
    endif
-  end subroutine do_prepair
+
+ end subroutine do_prepair
 
 
 
@@ -941,6 +967,15 @@ contains
 
 #endif
 
+ 
+    if (FF_uses_EAM .and. SimUsesEAM()) then
+       call clean_EAM()
+    endif
+
+
+
+
+
     rf = 0.0_dp
     tau_Temp = 0.0_dp
     virial_Temp = 0.0_dp
@@ -1053,4 +1088,13 @@ end module do_Forces
     doesit = FF_uses_RF
   end function FF_RequiresPostpairCalc
   
+#ifdef PROFILE
+  function getforcetime() return(totalforcetime)
+    real(kind=dp) :: totalforcetime
+    totalforcetime = forcetime
+  end function getforcetime
+#endif
+
+!! This cleans componets of force arrays belonging only to fortran
+
 end module do_Forces