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Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 648 by chuckv, Wed Jul 23 22:13:59 2003 UTC vs.
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC

# Line 4 | Line 4
4  
5   !! @author Charles F. Vardeman II
6   !! @author Matthew Meineke
7 < !! @version $Id: do_Forces.F90,v 1.24 2003-07-23 22:13:59 chuckv Exp $, $Date: 2003-07-23 22:13:59 $, $Name: not supported by cvs2svn $, $Revision: 1.24 $
7 > !! @version $Id: do_Forces.F90,v 1.32 2003-10-28 16:03:35 gezelter Exp $, $Date: 2003-10-28 16:03:35 $, $Name: not supported by cvs2svn $, $Revision: 1.32 $
8  
9   module do_Forces
10    use force_globals
# Line 18 | Line 18 | module do_Forces
18    use reaction_field
19    use gb_pair
20    use vector_class
21 +  use eam
22 +  use status
23   #ifdef IS_MPI
24    use mpiSimulation
25   #endif
# Line 43 | Line 45 | contains
45    public :: do_force_loop
46    public :: setRlistDF
47  
48 + #ifdef PROFILE
49 +  real(kind = dp) :: forceTime
50 +  real(kind = dp) :: forceTimeInitial, forceTimeFinal
51 +  real(kind = dp) :: globalForceTime
52 +  real(kind = dp) :: maxForceTime
53 +  integer, save :: nloops = 0
54 + #endif
55 +
56   contains
57  
58    subroutine setRlistDF( this_rlist )
# Line 119 | Line 129 | contains
129      if (FF_uses_LJ) then
130        
131         select case (LJMIXPOLICY)
132 <       case (LB_MIXING_RULE)
133 <          call init_lj_FF(LB_MIXING_RULE, my_status)            
134 <       case (EXPLICIT_MIXING_RULE)
135 <          call init_lj_FF(EXPLICIT_MIXING_RULE, my_status)
132 >       case (1)
133 >          call init_lj_FF(1, my_status)            
134 >       case (2)
135 >          call init_lj_FF(2, my_status)
136         case default
137            write(default_error,*) 'unknown LJ Mixing Policy!'
138            thisStat = -1
# Line 141 | Line 151 | contains
151            return
152         end if
153      endif
154 +
155 +
156 +    if (FF_uses_EAM) then
157 +         call init_EAM_FF(my_status)
158 +       if (my_status /= 0) then
159 +          write(*,*) "init_EAM_FF returned a bad status"
160 +          thisStat = -1
161 +          return
162 +       end if
163 +    endif
164 +
165 +
166      
167      if (FF_uses_GB) then
168         call check_gb_pair_FF(my_status)
# Line 161 | Line 183 | contains
183            return
184         endif
185      endif
186 +    
187  
188      havePolicies = .true.
189      if( haveRlist ) do_forces_initialized = .true.
190 <    
190 >
191    end subroutine init_FF
192    
193  
# Line 192 | Line 215 | contains
215      real( kind = DP ) :: pot_local
216      integer :: nrow
217      integer :: ncol
218 +    integer :: nprocs
219   #endif
220      integer :: nlocal
221      integer :: natoms    
# Line 221 | Line 245 | contains
245      nlocal = getNlocal()
246      natoms = nlocal
247   #endif
248 <  
248 >
249      call check_initialization(localError)
250      if ( localError .ne. 0 ) then
251 +       call handleError("do_force_loop","Not Initialized")
252         error = -1
253         return
254      end if
# Line 232 | Line 257 | contains
257      do_pot = do_pot_c
258      do_stress = do_stress_c
259  
260 +
261      ! Gather all information needed by all force loops:
262      
263   #ifdef IS_MPI    
# Line 248 | Line 274 | contains
274      endif
275      
276   #endif
277 <    
277 >
278 > !! Begin force loop timing:
279 > #ifdef PROFILE
280 >    call cpu_time(forceTimeInitial)
281 >    nloops = nloops + 1
282 > #endif
283 >  
284      if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
285         !! See if we need to update neighbor lists
286         call checkNeighborList(nlocal, q, listSkin, update_nlist)  
# Line 256 | Line 288 | contains
288         !! do_prepair_loop_if_needed
289         !! if_mpi_scatter_stuff_from_prepair
290         !! if_mpi_gather_stuff_from_prepair_to_main_loop
291 <
291 >    
292   !--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>>
293   #ifdef IS_MPI
294      
# Line 332 | Line 364 | contains
364         neighborListSize = size(list)
365    
366         nlist = 0
367 <      
367 >
368         do i = 1, natoms-1
369            point(i) = nlist + 1
370            
# Line 344 | Line 376 | contains
376            
377  
378               if (rijsq < rlistsq) then
379 <                
379 >
380 >          
381                  nlist = nlist + 1
382                
383                  if (nlist > neighborListSize) then
# Line 369 | Line 402 | contains
402         point(natoms) = nlist + 1
403        
404      else !! (update)
405 <      
405 >  
406         ! use the list to find the neighbors
407         do i = 1, natoms-1
408            JBEG = POINT(i)
# Line 390 | Line 423 | contains
423      endif    
424   #endif
425      !! Do rest of preforce calculations
426 <   call do_preforce(nlocal,pot)
426 >    !! do necessary preforce calculations  
427 >    call do_preforce(nlocal,pot)
428 >   ! we have already updated the neighbor list set it to false...
429 >   update_nlist = .false.
430      else
431         !! See if we need to update neighbor lists for non pre-pair
432         call checkNeighborList(nlocal, q, listSkin, update_nlist)  
# Line 543 | Line 579 | contains
579   #endif
580      
581      ! phew, done with main loop.
582 <    
582 >
583 > !! Do timing
584 > #ifdef PROFILE
585 >    call cpu_time(forceTimeFinal)
586 >    forceTime = forceTime + forceTimeFinal - forceTimeInitial
587 > #endif
588 >
589 >
590   #ifdef IS_MPI
591      !!distribute forces
592    
# Line 657 | Line 700 | contains
700      endif
701  
702   #endif
703 <    
703 >
704 > #ifdef PROFILE
705 >    if (do_pot) then
706 >
707 > #ifdef IS_MPI
708 >
709 >      
710 >       call printCommTime()
711 >
712 >       call mpi_allreduce(forceTime,globalForceTime,1,MPI_DOUBLE_PRECISION, &
713 >            mpi_sum,mpi_comm_world,mpi_err)
714 >
715 >       call mpi_allreduce(forceTime,maxForceTime,1,MPI_DOUBLE_PRECISION, &
716 >            MPI_MAX,mpi_comm_world,mpi_err)
717 >      
718 >       call mpi_comm_size( MPI_COMM_WORLD, nprocs,mpi_err)
719 >      
720 >       if (getMyNode() == 0) then
721 >          write(*,*) "Total processor time spent in force calculations is: ", globalForceTime
722 >          write(*,*) "Total Time spent in force loop per processor is: ", globalforceTime/nprocs
723 >          write(*,*) "Maximum force time on any processor is: ", maxForceTime
724 >       end if
725 > #else
726 >       write(*,*) "Time spent in force loop is: ", forceTime
727 > #endif
728 >
729 >    
730 >    endif
731 >
732 > #endif
733 >
734 >
735 >
736    end subroutine do_force_loop
737  
738    subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
# Line 710 | Line 785 | contains
785         call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
786        
787         if ( is_DP_i .and. is_DP_j ) then
713 –          
788            call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, &
789                 do_pot, do_stress)
790            if (FF_uses_RF .and. SimUsesRF()) then
# Line 735 | Line 809 | contains
809  
810      if (FF_uses_GB .and. SimUsesGB()) then
811  
812 +
813         call getElementProperty(atypes, me_i, "is_GB", is_GB_i)
814         call getElementProperty(atypes, me_j, "is_GB", is_GB_j)
815        
# Line 780 | Line 855 | contains
855    
856     r = sqrt(rijsq)
857    
858 +
859   #ifdef IS_MPI
860     if (tagRow(i) .eq. tagColumn(j)) then
861        write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
# Line 794 | Line 870 | contains
870     me_j = atid(j)
871    
872   #endif
873 <  
873 >    
874     if (FF_uses_EAM .and. SimUsesEAM()) then
875        call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
876        call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
# Line 802 | Line 878 | contains
878        if ( is_EAM_i .and. is_EAM_j ) &
879             call calc_EAM_prepair_rho(i, j, d, r, rijsq )
880     endif
805 –  end subroutine do_prepair
881  
882 + end subroutine do_prepair
883  
884  
885  
886 +
887    subroutine do_preforce(nlocal,pot)
888      integer :: nlocal
889      real( kind = dp ) :: pot
890  
891 <   if (FF_uses_EAM .and. SimUsesEAM()) then
892 <      call calc_EAM_preforce_Frho(nlocal,pot)
893 <   endif
891 >    if (FF_uses_EAM .and. SimUsesEAM()) then
892 >       call calc_EAM_preforce_Frho(nlocal,pot)
893 >    endif
894  
895  
896    end subroutine do_preforce
# Line 876 | Line 953 | contains
953      error = 0
954      ! Make sure we are properly initialized.
955      if (.not. do_forces_initialized) then
956 +       write(*,*) "Forces not initialized"
957         error = -1
958         return
959      endif
# Line 923 | Line 1001 | contains
1001  
1002   #endif
1003  
1004 +
1005 +    if (FF_uses_EAM .and. SimUsesEAM()) then
1006 +       call clean_EAM()
1007 +    endif
1008 +
1009 +
1010 +
1011 +
1012 +
1013      rf = 0.0_dp
1014      tau_Temp = 0.0_dp
1015      virial_Temp = 0.0_dp
# Line 1035 | Line 1122 | end module do_Forces
1122      doesit = FF_uses_RF
1123    end function FF_RequiresPostpairCalc
1124    
1125 + !! This cleans componets of force arrays belonging only to fortran
1126 +
1127   end module do_Forces

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