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Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 669 by chuckv, Thu Aug 7 00:47:33 2003 UTC vs.
Revision 891 by mmeineke, Fri Dec 19 20:36:35 2003 UTC

# Line 4 | Line 4
4  
5   !! @author Charles F. Vardeman II
6   !! @author Matthew Meineke
7 < !! @version $Id: do_Forces.F90,v 1.27 2003-08-07 00:47:33 chuckv Exp $, $Date: 2003-08-07 00:47:33 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $
7 > !! @version $Id: do_Forces.F90,v 1.40 2003-12-19 20:36:35 mmeineke Exp $, $Date: 2003-12-19 20:36:35 $, $Name: not supported by cvs2svn $, $Revision: 1.40 $
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 264 | Line 272 | contains
272      endif
273      
274   #endif
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
# Line 272 | 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 348 | 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 360 | Line 374 | contains
374            
375  
376               if (rijsq < rlistsq) then
377 <                
377 >
378 >          
379                  nlist = nlist + 1
380                
381                  if (nlist > neighborListSize) then
# Line 385 | 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 406 | 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 425 | Line 443 | contains
443   #ifdef IS_MPI
444      
445      if (update_nlist) then
428 –      
446         !! save current configuration, construct neighbor list,
447         !! and calculate forces
448         call saveNeighborList(nlocal, q)
# Line 491 | 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 559 | 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 671 | 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 726 | Line 752 | contains
752         call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
753        
754         if ( is_DP_i .and. is_DP_j ) then
729 –          
755            call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, &
756                 do_pot, do_stress)
757            if (FF_uses_RF .and. SimUsesRF()) then
# Line 751 | Line 776 | contains
776  
777      if (FF_uses_GB .and. SimUsesGB()) then
778  
779 +
780         call getElementProperty(atypes, me_i, "is_GB", is_GB_i)
781         call getElementProperty(atypes, me_j, "is_GB", is_GB_j)
782        
# Line 811 | Line 837 | contains
837     me_j = atid(j)
838    
839   #endif
840 <  
840 >    
841     if (FF_uses_EAM .and. SimUsesEAM()) then
842        call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
843        call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
# Line 819 | Line 845 | contains
845        if ( is_EAM_i .and. is_EAM_j ) &
846             call calc_EAM_prepair_rho(i, j, d, r, rijsq )
847     endif
822 –  end subroutine do_prepair
848  
849 + end subroutine do_prepair
850  
851  
852  
853 +
854    subroutine do_preforce(nlocal,pot)
855      integer :: nlocal
856      real( kind = dp ) :: pot
# Line 941 | Line 968 | contains
968  
969   #endif
970  
971 +
972 +    if (FF_uses_EAM .and. SimUsesEAM()) then
973 +       call clean_EAM()
974 +    endif
975 +
976 +
977 +
978 +
979 +
980      rf = 0.0_dp
981      tau_Temp = 0.0_dp
982      virial_Temp = 0.0_dp
# Line 1053 | Line 1089 | end module do_Forces
1089      doesit = FF_uses_RF
1090    end function FF_RequiresPostpairCalc
1091    
1092 + #ifdef PROFILE
1093 +  function getforcetime() result(totalforcetime)
1094 +    real(kind=dp) :: totalforcetime
1095 +    totalforcetime = forcetime
1096 +  end function getforcetime
1097 + #endif
1098 +
1099 + !! This cleans componets of force arrays belonging only to fortran
1100 +
1101   end module do_Forces

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