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 669 by chuckv, Thu Aug 7 00:47:33 2003 UTC vs.
Revision 897 by chuckv, Mon Jan 5 22:18:52 2004 UTC

# Line 4 | Line 4
4  
5   !! @author Charles F. Vardeman II
6   !! @author Matthew Meineke
7 < !! @version $Id: do_Forces.F90,v 1.27 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 1.43 2004-01-05 22:18:52 chuckv Exp $, $Date: 2004-01-05 22:18:52 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $
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 +  logical, allocatable :: propertyMapI(:,:)
56 +  logical, allocatable :: propertyMapJ(:,:)
57 +
58   contains
59  
60    subroutine setRlistDF( this_rlist )
# Line 146 | Line 156 | contains
156  
157  
158      if (FF_uses_EAM) then
159 <       call init_EAM_FF(my_status)
159 >         call init_EAM_FF(my_status)
160         if (my_status /= 0) then
161 +          write(*,*) "init_EAM_FF returned a bad status"
162            thisStat = -1
163            return
164         end if
# Line 196 | Line 207 | contains
207      real ( kind = dp ), dimension(3,getNlocal()) :: f
208      !! Torsion array provided by C, dimensioned by getNlocal
209      real( kind = dp ), dimension(3,getNlocal()) :: t    
210 +
211      !! Stress Tensor
212      real( kind = dp), dimension(9) :: tau  
213      real ( kind = dp ) :: pot
# Line 206 | Line 218 | contains
218      real( kind = DP ) :: pot_local
219      integer :: nrow
220      integer :: ncol
221 +    integer :: nprocs
222   #endif
223      integer :: nlocal
224      integer :: natoms    
# Line 215 | Line 228 | contains
228      real( kind = DP ) ::  rijsq
229      real(kind=dp),dimension(3) :: d
230      real(kind=dp) :: rfpot, mu_i, virial
231 <    integer :: me_i
231 >    integer :: me_i, me_j
232      logical :: is_dp_i
233      integer :: neighborListSize
234      integer :: listerror, error
235      integer :: localError
236 +    integer :: propPack_i, propPack_j
237  
238 <    real(kind=dp) :: listSkin = 1.0
225 <    
238 >    real(kind=dp) :: listSkin = 1.0  
239  
240      !! initialize local variables  
241  
# Line 247 | Line 260 | contains
260      do_pot = do_pot_c
261      do_stress = do_stress_c
262  
263 <
263 >
264 > #ifdef IS_MPI
265 >    if (.not.allocated(propertyMapI)) then
266 >       allocate(propertyMapI(5,nrow))
267 >    endif
268 >
269 >    do i = 1, nrow
270 >       me_i = atid_row(i)
271 > #else
272 >    if (.not.allocated(propertyMapI)) then
273 >       allocate(propertyMapI(5,nlocal))
274 >    endif
275 >
276 >    do i = 1, natoms
277 >       me_i = atid(i)
278 > #endif
279 >      
280 >       propertyMapI(1:5,i) = .false.
281 >
282 >       call getElementProperty(atypes, me_i, "propertyPack", propPack_i)
283 >    
284 >       ! unpack the properties
285 >      
286 >       if (iand(propPack_i, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) &
287 >            propertyMapI(1, i) = .true.
288 >       if (iand(propPack_i, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) &
289 >            propertyMapI(2, i) = .true.
290 >       if (iand(propPack_i, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) &
291 >            propertyMapI(3, i) = .true.
292 >       if (iand(propPack_i, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) &
293 >            propertyMapI(4, i) = .true.
294 >       if (iand(propPack_i, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) &
295 >            propertyMapI(5, i) = .true.
296 >
297 >    end do
298 >
299 > #ifdef IS_MPI
300 >    if (.not.allocated(propertyMapJ)) then
301 >       allocate(propertyMapJ(5,ncol))
302 >    endif
303 >
304 >    do j = 1, ncol
305 >       me_j = atid_col(j)
306 > #else
307 >    if (.not.allocated(propertyMapJ)) then
308 >       allocate(propertyMapJ(5,nlocal))
309 >    endif
310 >
311 >    do j = 1, natoms
312 >       me_j = atid(j)
313 > #endif
314 >      
315 >       propertyMapJ(1:5,j) = .false.
316 >
317 >       call getElementProperty(atypes, me_j, "propertyPack", propPack_j)
318 >    
319 >       ! unpack the properties
320 >      
321 >       if (iand(propPack_j, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) &
322 >            propertyMapJ(1, j) = .true.
323 >       if (iand(propPack_j, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) &
324 >            propertyMapJ(2, j) = .true.
325 >       if (iand(propPack_j, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) &
326 >            propertyMapJ(3, j) = .true.
327 >       if (iand(propPack_j, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) &
328 >            propertyMapJ(4, j) = .true.
329 >       if (iand(propPack_j, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) &
330 >            propertyMapJ(5, j) = .true.
331 >
332 >    end do
333 >
334      ! Gather all information needed by all force loops:
335      
336   #ifdef IS_MPI    
# Line 263 | Line 346 | contains
346         call gather(A,A_Col,plan_col_rotation)
347      endif
348      
349 + #endif
350 +
351 + !! Begin force loop timing:
352 + #ifdef PROFILE
353 +    call cpu_time(forceTimeInitial)
354 +    nloops = nloops + 1
355   #endif
356    
357      if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
# Line 272 | Line 361 | contains
361         !! do_prepair_loop_if_needed
362         !! if_mpi_scatter_stuff_from_prepair
363         !! if_mpi_gather_stuff_from_prepair_to_main_loop
364 <
364 >    
365   !--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>>
366   #ifdef IS_MPI
367      
# Line 348 | Line 437 | contains
437         neighborListSize = size(list)
438    
439         nlist = 0
440 <      
440 >
441         do i = 1, natoms-1
442            point(i) = nlist + 1
443            
# Line 360 | Line 449 | contains
449            
450  
451               if (rijsq < rlistsq) then
452 <                
452 >
453 >          
454                  nlist = nlist + 1
455                
456                  if (nlist > neighborListSize) then
# Line 385 | Line 475 | contains
475         point(natoms) = nlist + 1
476        
477      else !! (update)
478 <      
478 >  
479         ! use the list to find the neighbors
480         do i = 1, natoms-1
481            JBEG = POINT(i)
# Line 406 | Line 496 | contains
496      endif    
497   #endif
498      !! Do rest of preforce calculations
499 <   call do_preforce(nlocal,pot)
499 >    !! do necessary preforce calculations  
500 >    call do_preforce(nlocal,pot)
501 >   ! we have already updated the neighbor list set it to false...
502 >   update_nlist = .false.
503      else
504         !! See if we need to update neighbor lists for non pre-pair
505         call checkNeighborList(nlocal, q, listSkin, update_nlist)  
# Line 425 | Line 518 | contains
518   #ifdef IS_MPI
519      
520      if (update_nlist) then
428 –      
521         !! save current configuration, construct neighbor list,
522         !! and calculate forces
523         call saveNeighborList(nlocal, q)
# Line 434 | Line 526 | contains
526         nlist = 0      
527        
528         do i = 1, nrow
529 +
530            point(i) = nlist + 1
531            
532            inner: do j = 1, ncol
# Line 491 | Line 584 | contains
584   #else
585      
586      if (update_nlist) then
587 <      
587 >
588         ! save current configuration, contruct neighbor list,
589         ! and calculate forces
590         call saveNeighborList(natoms, q)
# Line 559 | Line 652 | contains
652   #endif
653      
654      ! phew, done with main loop.
655 <    
655 >
656 > !! Do timing
657 > #ifdef PROFILE
658 >    call cpu_time(forceTimeFinal)
659 >    forceTime = forceTime + forceTimeFinal - forceTimeInitial
660 > #endif
661 >
662 >
663   #ifdef IS_MPI
664      !!distribute forces
665    
# Line 671 | Line 771 | contains
771         tau = tau_Temp
772         virial = virial_Temp
773      endif
774 <
774 >    
775   #endif
776      
777 +    
778 +    
779    end subroutine do_force_loop
780  
781    subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
# Line 695 | Line 797 | contains
797      logical :: is_EAM_i,is_EAM_j
798      logical :: is_Sticky_i, is_Sticky_j
799      integer :: me_i, me_j
800 <
800 >    integer :: propPack_i
801 >    integer :: propPack_j
802      r = sqrt(rijsq)
803  
804   #ifdef IS_MPI
# Line 712 | Line 815 | contains
815      me_j = atid(j)
816  
817   #endif
818 <
818 >    
819      if (FF_uses_LJ .and. SimUsesLJ()) then
717 –       call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i)
718 –       call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j)
820  
821 <       if ( is_LJ_i .and. is_LJ_j ) &
821 >       if ( propertyMapI(1, me_i) .and. propertyMapJ(1, me_j) ) &
822              call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
823 +
824      endif
825  
826      if (FF_uses_dipoles .and. SimUsesDipoles()) then
725 –       call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
726 –       call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
827        
828 <       if ( is_DP_i .and. is_DP_j ) then
729 <          
828 >       if ( propertyMapI(2, me_i) .and. propertyMapJ(2, me_j)) then
829            call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, &
830                 do_pot, do_stress)
831            if (FF_uses_RF .and. SimUsesRF()) then
# Line 739 | Line 838 | contains
838  
839      if (FF_uses_Sticky .and. SimUsesSticky()) then
840  
841 <       call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i)
743 <       call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j)
744 <
745 <       if ( is_Sticky_i .and. is_Sticky_j ) then
841 >       if ( propertyMapI(3, me_i) .and. propertyMapJ(3, me_j)) then
842            call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, &
843                 do_pot, do_stress)
844         endif
# Line 750 | Line 846 | contains
846  
847  
848      if (FF_uses_GB .and. SimUsesGB()) then
753 –
754 –       call getElementProperty(atypes, me_i, "is_GB", is_GB_i)
755 –       call getElementProperty(atypes, me_j, "is_GB", is_GB_j)
849        
850 <       if ( is_GB_i .and. is_GB_j ) then
850 >       if ( propertyMapI(4, me_i) .and. propertyMapJ(4, me_j)) then
851            call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, &
852                 do_pot, do_stress)          
853         endif
854 +
855      endif
856      
857  
858    
859     if (FF_uses_EAM .and. SimUsesEAM()) then
766 –      call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
767 –      call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
860        
861 <      if ( is_EAM_i .and. is_EAM_j ) &
862 <           call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
861 >      if ( propertyMapI(5, me_i) .and. propertyMapJ(5, me_j)) then
862 >         call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
863 >      endif
864 >
865     endif
772 –
866  
774 –
775 –
867    end subroutine do_pair
868  
869  
# Line 811 | Line 902 | contains
902     me_j = atid(j)
903    
904   #endif
905 <  
905 >    
906     if (FF_uses_EAM .and. SimUsesEAM()) then
907        call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
908        call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
# Line 819 | Line 910 | contains
910        if ( is_EAM_i .and. is_EAM_j ) &
911             call calc_EAM_prepair_rho(i, j, d, r, rijsq )
912     endif
822 –  end subroutine do_prepair
913  
914 + end subroutine do_prepair
915  
916  
917  
918 +
919    subroutine do_preforce(nlocal,pot)
920      integer :: nlocal
921      real( kind = dp ) :: pot
# Line 941 | Line 1033 | contains
1033  
1034   #endif
1035  
1036 +
1037 +    if (FF_uses_EAM .and. SimUsesEAM()) then
1038 +       call clean_EAM()
1039 +    endif
1040 +
1041 +
1042 +
1043 +
1044 +
1045      rf = 0.0_dp
1046      tau_Temp = 0.0_dp
1047      virial_Temp = 0.0_dp
# Line 1053 | Line 1154 | end module do_Forces
1154      doesit = FF_uses_RF
1155    end function FF_RequiresPostpairCalc
1156    
1157 + #ifdef PROFILE
1158 +  function getforcetime() result(totalforcetime)
1159 +    real(kind=dp) :: totalforcetime
1160 +    totalforcetime = forcetime
1161 +  end function getforcetime
1162 + #endif
1163 +
1164 + !! This cleans componets of force arrays belonging only to fortran
1165 +
1166   end module do_Forces

Diff Legend

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