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Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 673 by chuckv, Fri Aug 8 21:22:37 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 1.28 2003-08-08 21:22:37 chuckv Exp $, $Date: 2003-08-08 21:22:37 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $
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 263 | Line 271 | contains
271         call gather(A,A_Col,plan_col_rotation)
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
# Line 429 | Line 443 | contains
443   #ifdef IS_MPI
444      
445      if (update_nlist) then
432 –      
446         !! save current configuration, construct neighbor list,
447         !! and calculate forces
448         call saveNeighborList(nlocal, q)
# Line 495 | 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 563 | 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 675 | 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 699 | 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 717 | 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
721 –       call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i)
722 –       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
729 –       call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
730 –       call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
769        
770         if ( is_DP_i .and. is_DP_j ) then
733 –          
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 743 | Line 780 | contains
780  
781      if (FF_uses_Sticky .and. SimUsesSticky()) then
782  
746 –       call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i)
747 –       call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j)
748 –
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 754 | Line 788 | contains
788  
789  
790      if (FF_uses_GB .and. SimUsesGB()) then
757 –
758 –       call getElementProperty(atypes, me_i, "is_GB", is_GB_i)
759 –       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
770 –      call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
771 –      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)
805 +
806     endif
776 –
807  
778 –
779 –
808    end subroutine do_pair
809  
810  
# Line 1067 | Line 1095 | contains
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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