ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/do_Forces.F90
(Generate patch)

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 650 by chuckv, Thu Jul 24 19:57:35 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 1.25 2003-07-24 19:57:35 chuckv Exp $, $Date: 2003-07-24 19:57:35 $, $Name: not supported by cvs2svn $, $Revision: 1.25 $
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 19 | Line 19 | module do_Forces
19    use gb_pair
20    use vector_class
21    use eam
22 +  use status
23   #ifdef IS_MPI
24    use mpiSimulation
25   #endif
# Line 44 | 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 142 | Line 150 | contains
150            return
151         end if
152      endif
153 +
154 +
155 +    if (FF_uses_EAM) then
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
162 +    endif
163 +
164 +
165      
166      if (FF_uses_GB) then
167         call check_gb_pair_FF(my_status)
# Line 162 | Line 182 | contains
182            return
183         endif
184      endif
185 +    
186  
187      havePolicies = .true.
188      if( haveRlist ) do_forces_initialized = .true.
189 <    
189 >
190    end subroutine init_FF
191    
192  
# Line 193 | 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 208 | Line 230 | contains
230      integer :: listerror, error
231      integer :: localError
232  
233 <    real(kind=dp) :: listSkin = 1.0
212 <    
233 >    real(kind=dp) :: listSkin = 1.0  
234  
235      !! initialize local variables  
236  
# Line 222 | Line 243 | contains
243      nlocal = getNlocal()
244      natoms = nlocal
245   #endif
246 <  
246 >
247      call check_initialization(localError)
248      if ( localError .ne. 0 ) then
249 +       call handleError("do_force_loop","Not Initialized")
250         error = -1
251         return
252      end if
# Line 233 | 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 249 | 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 257 | 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 333 | 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 345 | Line 374 | contains
374            
375  
376               if (rijsq < rlistsq) then
377 <                
377 >
378 >          
379                  nlist = nlist + 1
380                
381                  if (nlist > neighborListSize) then
# Line 370 | 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 391 | 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 410 | Line 443 | contains
443   #ifdef IS_MPI
444      
445      if (update_nlist) then
413 –      
446         !! save current configuration, construct neighbor list,
447         !! and calculate forces
448         call saveNeighborList(nlocal, q)
# Line 476 | 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 544 | 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 656 | 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 711 | 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
714 –          
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 736 | 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 781 | Line 822 | contains
822    
823     r = sqrt(rijsq)
824    
825 +
826   #ifdef IS_MPI
827     if (tagRow(i) .eq. tagColumn(j)) then
828        write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
# Line 795 | 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 803 | 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
848 <  end subroutine do_prepair
848 >
849 > end subroutine do_prepair
850  
851  
852  
# Line 812 | Line 855 | contains
855      integer :: nlocal
856      real( kind = dp ) :: pot
857  
858 <   if (FF_uses_EAM .and. SimUsesEAM()) then
859 <      call calc_EAM_preforce_Frho(nlocal,pot)
860 <   endif
858 >    if (FF_uses_EAM .and. SimUsesEAM()) then
859 >       call calc_EAM_preforce_Frho(nlocal,pot)
860 >    endif
861  
862  
863    end subroutine do_preforce
# Line 877 | Line 920 | contains
920      error = 0
921      ! Make sure we are properly initialized.
922      if (.not. do_forces_initialized) then
923 +       write(*,*) "Forces not initialized"
924         error = -1
925         return
926      endif
# Line 924 | 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 1036 | 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

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines