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Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 657 by chuckv, Wed Jul 30 21:17:01 2003 UTC vs.
Revision 894 by chuckv, Mon Jan 5 21:00:05 2004 UTC

# Line 4 | Line 4
4  
5   !! @author Charles F. Vardeman II
6   !! @author Matthew Meineke
7 < !! @version $Id: do_Forces.F90,v 1.26 2003-07-30 21:17:01 chuckv Exp $, $Date: 2003-07-30 21:17:01 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $
7 > !! @version $Id: do_Forces.F90,v 1.41 2004-01-05 21:00:05 chuckv Exp $, $Date: 2004-01-05 21:00:05 $, $Name: not supported by cvs2svn $, $Revision: 1.41 $
8  
9   module do_Forces
10    use force_globals
# Line 45 | Line 45 | contains
45    public :: do_force_loop
46    public :: setRlistDF
47  
48 + #ifdef PROFILE
49 +  public :: getforcetime
50 +  real, save :: forceTime = 0
51 +  real :: forceTimeInitial, forceTimeFinal
52 +  integer :: nLoops
53 + #endif
54 +
55   contains
56  
57    subroutine setRlistDF( this_rlist )
# Line 146 | Line 153 | contains
153  
154  
155      if (FF_uses_EAM) then
156 <       call init_EAM_FF(my_status)
156 >         call init_EAM_FF(my_status)
157         if (my_status /= 0) then
158 +          write(*,*) "init_EAM_FF returned a bad status"
159            thisStat = -1
160            return
161         end if
# Line 206 | Line 214 | contains
214      real( kind = DP ) :: pot_local
215      integer :: nrow
216      integer :: ncol
217 +    integer :: nprocs
218   #endif
219      integer :: nlocal
220      integer :: natoms    
# Line 221 | Line 230 | contains
230      integer :: listerror, error
231      integer :: localError
232  
233 <    real(kind=dp) :: listSkin = 1.0
225 <    
233 >    real(kind=dp) :: listSkin = 1.0  
234  
235      !! initialize local variables  
236  
# Line 235 | Line 243 | contains
243      nlocal = getNlocal()
244      natoms = nlocal
245   #endif
246 <    write(*,*) "Inside do_Force Loop"
246 >
247      call check_initialization(localError)
248      if ( localError .ne. 0 ) then
249         call handleError("do_force_loop","Not Initialized")
# Line 247 | Line 255 | contains
255      do_pot = do_pot_c
256      do_stress = do_stress_c
257  
258 +
259      ! Gather all information needed by all force loops:
260      
261   #ifdef IS_MPI    
# Line 263 | Line 272 | contains
272      endif
273      
274   #endif
275 <    
275 >
276 > !! Begin force loop timing:
277 > #ifdef PROFILE
278 >    call cpu_time(forceTimeInitial)
279 >    nloops = nloops + 1
280 > #endif
281 >  
282      if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
283         !! See if we need to update neighbor lists
284         call checkNeighborList(nlocal, q, listSkin, update_nlist)  
# Line 271 | Line 286 | contains
286         !! do_prepair_loop_if_needed
287         !! if_mpi_scatter_stuff_from_prepair
288         !! if_mpi_gather_stuff_from_prepair_to_main_loop
289 <
289 >    
290   !--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>>
291   #ifdef IS_MPI
292      
# Line 347 | Line 362 | contains
362         neighborListSize = size(list)
363    
364         nlist = 0
365 <      
365 >
366         do i = 1, natoms-1
367            point(i) = nlist + 1
368            
# Line 359 | Line 374 | contains
374            
375  
376               if (rijsq < rlistsq) then
377 <                
377 >
378 >          
379                  nlist = nlist + 1
380                
381                  if (nlist > neighborListSize) then
# Line 384 | Line 400 | contains
400         point(natoms) = nlist + 1
401        
402      else !! (update)
403 <      
403 >  
404         ! use the list to find the neighbors
405         do i = 1, natoms-1
406            JBEG = POINT(i)
# Line 405 | Line 421 | contains
421      endif    
422   #endif
423      !! Do rest of preforce calculations
424 <   call do_preforce(nlocal,pot)
424 >    !! do necessary preforce calculations  
425 >    call do_preforce(nlocal,pot)
426 >   ! we have already updated the neighbor list set it to false...
427 >   update_nlist = .false.
428      else
429         !! See if we need to update neighbor lists for non pre-pair
430         call checkNeighborList(nlocal, q, listSkin, update_nlist)  
# Line 424 | Line 443 | contains
443   #ifdef IS_MPI
444      
445      if (update_nlist) then
427 –      
446         !! save current configuration, construct neighbor list,
447         !! and calculate forces
448         call saveNeighborList(nlocal, q)
# Line 490 | Line 508 | contains
508   #else
509      
510      if (update_nlist) then
511 <      
511 >
512         ! save current configuration, contruct neighbor list,
513         ! and calculate forces
514         call saveNeighborList(natoms, q)
# Line 558 | Line 576 | contains
576   #endif
577      
578      ! phew, done with main loop.
579 <    
579 >
580 > !! Do timing
581 > #ifdef PROFILE
582 >    call cpu_time(forceTimeFinal)
583 >    forceTime = forceTime + forceTimeFinal - forceTimeInitial
584 > #endif
585 >
586 >
587   #ifdef IS_MPI
588      !!distribute forces
589    
# Line 670 | Line 695 | contains
695         tau = tau_Temp
696         virial = virial_Temp
697      endif
698 <
698 >    
699   #endif
700      
701 +    
702 +    
703    end subroutine do_force_loop
704  
705    subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
# Line 694 | Line 721 | contains
721      logical :: is_EAM_i,is_EAM_j
722      logical :: is_Sticky_i, is_Sticky_j
723      integer :: me_i, me_j
724 <
724 >    integer :: propPack_i
725 >    integer :: propPack_j
726      r = sqrt(rijsq)
727  
728   #ifdef IS_MPI
# Line 712 | Line 740 | contains
740  
741   #endif
742  
743 +    call getElementProperty(atypes, me_i, "propertyPack", propPack_i)
744 +    call getElementProperty(atypes, me_j, "propertyPack", propPack_j)
745 +    
746 +    ! unpack the properties
747 +
748 +    if (iand(propPack_i, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) is_LJ_i = .true.
749 +    if (iand(propPack_i, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) is_DP_i = .true.
750 +    if (iand(propPack_i, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) is_Sticky_i = .true.
751 +    if (iand(propPack_i, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) is_GB_i = .true.
752 +    if (iand(propPack_i, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) is_EAM_i = .true.
753 +
754 +    if (iand(propPack_j, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) is_LJ_j = .true.
755 +    if (iand(propPack_j, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) is_DP_j = .true.
756 +    if (iand(propPack_j, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) is_Sticky_j = .true.
757 +    if (iand(propPack_j, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) is_GB_j = .true.
758 +    if (iand(propPack_j, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) is_EAM_j = .true.
759 +
760 +
761      if (FF_uses_LJ .and. SimUsesLJ()) then
716 –       call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i)
717 –       call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j)
762  
763         if ( is_LJ_i .and. is_LJ_j ) &
764              call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
765 +
766      endif
767  
768      if (FF_uses_dipoles .and. SimUsesDipoles()) then
724 –       call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
725 –       call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
769        
770         if ( is_DP_i .and. is_DP_j ) then
728 –          
771            call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, &
772                 do_pot, do_stress)
773            if (FF_uses_RF .and. SimUsesRF()) then
# Line 738 | Line 780 | contains
780  
781      if (FF_uses_Sticky .and. SimUsesSticky()) then
782  
741 –       call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i)
742 –       call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j)
743 –
783         if ( is_Sticky_i .and. is_Sticky_j ) then
784            call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, &
785                 do_pot, do_stress)
# Line 749 | Line 788 | contains
788  
789  
790      if (FF_uses_GB .and. SimUsesGB()) then
752 –
753 –       call getElementProperty(atypes, me_i, "is_GB", is_GB_i)
754 –       call getElementProperty(atypes, me_j, "is_GB", is_GB_j)
791        
792         if ( is_GB_i .and. is_GB_j ) then
793            call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, &
794                 do_pot, do_stress)          
795         endif
796 +
797      endif
798      
799  
800    
801     if (FF_uses_EAM .and. SimUsesEAM()) then
765 –      call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
766 –      call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
802        
803        if ( is_EAM_i .and. is_EAM_j ) &
804             call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
770 –   endif
771 –
805  
806 <
806 >   endif
807  
808    end subroutine do_pair
809  
# Line 795 | Line 828 | contains
828    
829     r = sqrt(rijsq)
830    
831 +
832   #ifdef IS_MPI
833     if (tagRow(i) .eq. tagColumn(j)) then
834        write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
# Line 809 | Line 843 | contains
843     me_j = atid(j)
844    
845   #endif
846 <  
846 >    
847     if (FF_uses_EAM .and. SimUsesEAM()) then
848        call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
849        call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
# Line 817 | Line 851 | contains
851        if ( is_EAM_i .and. is_EAM_j ) &
852             call calc_EAM_prepair_rho(i, j, d, r, rijsq )
853     endif
820 –  end subroutine do_prepair
854  
855 + end subroutine do_prepair
856  
857  
858  
859 +
860    subroutine do_preforce(nlocal,pot)
861      integer :: nlocal
862      real( kind = dp ) :: pot
863  
864 <   if (FF_uses_EAM .and. SimUsesEAM()) then
865 <      call calc_EAM_preforce_Frho(nlocal,pot)
866 <   endif
864 >    if (FF_uses_EAM .and. SimUsesEAM()) then
865 >       call calc_EAM_preforce_Frho(nlocal,pot)
866 >    endif
867  
868  
869    end subroutine do_preforce
# Line 939 | Line 974 | contains
974  
975   #endif
976  
977 +
978 +    if (FF_uses_EAM .and. SimUsesEAM()) then
979 +       call clean_EAM()
980 +    endif
981 +
982 +
983 +
984 +
985 +
986      rf = 0.0_dp
987      tau_Temp = 0.0_dp
988      virial_Temp = 0.0_dp
# Line 1051 | Line 1095 | end module do_Forces
1095      doesit = FF_uses_RF
1096    end function FF_RequiresPostpairCalc
1097    
1098 + #ifdef PROFILE
1099 +  function getforcetime() result(totalforcetime)
1100 +    real(kind=dp) :: totalforcetime
1101 +    totalforcetime = forcetime
1102 +  end function getforcetime
1103 + #endif
1104 +
1105 + !! This cleans componets of force arrays belonging only to fortran
1106 +
1107   end module do_Forces

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