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Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 572 by mmeineke, Wed Jul 2 21:26:55 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 1.17 2003-07-02 21:26:55 mmeineke Exp $, $Date: 2003-07-02 21:26:55 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $
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 17 | Line 17 | module do_Forces
17    use dipole_dipole
18    use reaction_field
19    use gb_pair
20 +  use vector_class
21 +  use eam
22 +  use status
23   #ifdef IS_MPI
24    use mpiSimulation
25   #endif
# Line 27 | Line 30 | module do_Forces
30   #define __FORTRAN90
31   #include "fForceField.h"
32  
33 <  logical, save :: do_forces_initialized = .false.
33 >  logical, save :: do_forces_initialized = .false., haveRlist = .false.
34 >  logical, save :: havePolicies = .false.
35    logical, save :: FF_uses_LJ
36    logical, save :: FF_uses_sticky
37    logical, save :: FF_uses_dipoles
# Line 35 | Line 39 | module do_Forces
39    logical, save :: FF_uses_GB
40    logical, save :: FF_uses_EAM
41  
42 +  real(kind=dp), save :: rlist, rlistsq
43 +
44    public :: init_FF
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 )
58 +    
59 +    real(kind=dp) :: this_rlist
60 +
61 +    rlist = this_rlist
62 +    rlistsq = rlist * rlist
63 +    
64 +    haveRlist = .true.
65 +    if( havePolicies ) do_forces_initialized = .true.
66 +
67 +  end subroutine setRlistDF    
68 +
69    subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat)
70  
71      integer, intent(in) :: LJMIXPOLICY
# Line 87 | Line 113 | contains
113      !! check to make sure the FF_uses_RF setting makes sense
114      
115      if (FF_uses_dipoles) then
90 –       rrf = getRrf()
91 –       rt = getRt()      
92 –       call initialize_dipole(rrf, rt)
116         if (FF_uses_RF) then
117            dielect = getDielect()
118 <          call initialize_rf(rrf, rt, dielect)
118 >          call initialize_rf(dielect)
119         endif
120      else
121         if (FF_uses_RF) then          
# Line 100 | Line 123 | contains
123            thisStat = -1
124            return
125         endif
126 <    endif
126 >    endif
127  
128      if (FF_uses_LJ) then
129        
107 –       call getRcut(rcut)
108 –
130         select case (LJMIXPOLICY)
131         case (LB_MIXING_RULE)
132 <          call init_lj_FF(LB_MIXING_RULE, rcut, my_status)            
132 >          call init_lj_FF(LB_MIXING_RULE, my_status)            
133         case (EXPLICIT_MIXING_RULE)
134 <          call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status)
134 >          call init_lj_FF(EXPLICIT_MIXING_RULE, my_status)
135         case default
136            write(default_error,*) 'unknown LJ Mixing Policy!'
137            thisStat = -1
# Line 124 | Line 145 | contains
145  
146      if (FF_uses_sticky) then
147         call check_sticky_FF(my_status)
148 +       if (my_status /= 0) then
149 +          thisStat = -1
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 149 | Line 182 | contains
182            return
183         endif
184      endif
185 +    
186  
187 <    do_forces_initialized = .true.    
188 <
187 >    havePolicies = .true.
188 >    if( haveRlist ) do_forces_initialized = .true.
189 >
190    end subroutine init_FF
191    
192  
# Line 179 | 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    
221      logical :: update_nlist  
222      integer :: i, j, jbeg, jend, jnab
223      integer :: nlist
224 <    real( kind = DP ) ::  rijsq, rlistsq, rcutsq, rlist, rcut
224 >    real( kind = DP ) ::  rijsq
225      real(kind=dp),dimension(3) :: d
226      real(kind=dp) :: rfpot, mu_i, virial
227      integer :: me_i
# Line 194 | Line 230 | contains
230      integer :: listerror, error
231      integer :: localError
232  
233 +    real(kind=dp) :: listSkin = 1.0  
234 +
235      !! initialize local variables  
236  
237   #ifdef IS_MPI
# Line 205 | Line 243 | contains
243      nlocal = getNlocal()
244      natoms = nlocal
245   #endif
246 <  
209 <    call getRcut(rcut,rc2=rcutsq)
210 <    call getRlist(rlist,rlistsq)
211 <    
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 219 | 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 235 | 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, rcut, rlist, update_nlist)  
284 >       call checkNeighborList(nlocal, q, listSkin, update_nlist)  
285         !! if_mpi_gather_stuff_for_prepair
286         !! do_prepair_loop_if_needed
287         !! if_mpi_scatter_stuff_from_prepair
288         !! if_mpi_gather_stuff_from_prepair_to_main_loop
289 <    else
290 <       !! See if we need to update neighbor lists
291 <       call checkNeighborList(nlocal, q, rcut, rlist, update_nlist)  
289 >    
290 > !--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>>
291 > #ifdef IS_MPI
292 >    
293 >    if (update_nlist) then
294 >      
295 >       !! save current configuration, construct neighbor list,
296 >       !! and calculate forces
297 >       call saveNeighborList(nlocal, q)
298 >      
299 >       neighborListSize = size(list)
300 >       nlist = 0      
301 >      
302 >       do i = 1, nrow
303 >          point(i) = nlist + 1
304 >          
305 >          prepair_inner: do j = 1, ncol
306 >            
307 >             if (skipThisPair(i,j)) cycle prepair_inner
308 >            
309 >             call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
310 >            
311 >             if (rijsq < rlistsq) then            
312 >                
313 >                nlist = nlist + 1
314 >                
315 >                if (nlist > neighborListSize) then
316 >                   call expandNeighborList(nlocal, listerror)
317 >                   if (listerror /= 0) then
318 >                      error = -1
319 >                      write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
320 >                      return
321 >                   end if
322 >                   neighborListSize = size(list)
323 >                endif
324 >                
325 >                list(nlist) = j
326 >                call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local)                      
327 >             endif
328 >          enddo prepair_inner
329 >       enddo
330 >
331 >       point(nrow + 1) = nlist + 1
332 >      
333 >    else  !! (of update_check)
334 >
335 >       ! use the list to find the neighbors
336 >       do i = 1, nrow
337 >          JBEG = POINT(i)
338 >          JEND = POINT(i+1) - 1
339 >          ! check thiat molecule i has neighbors
340 >          if (jbeg .le. jend) then
341 >            
342 >             do jnab = jbeg, jend
343 >                j = list(jnab)
344 >
345 >                call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
346 >                call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
347 >                     u_l, A, f, t, pot_local)
348 >
349 >             enddo
350 >          endif
351 >       enddo
352      endif
353      
354 < #ifdef IS_MPI
354 > #else
355      
356      if (update_nlist) then
357        
358 +       ! save current configuration, contruct neighbor list,
359 +       ! and calculate forces
360 +       call saveNeighborList(natoms, q)
361 +      
362 +       neighborListSize = size(list)
363 +  
364 +       nlist = 0
365 +
366 +       do i = 1, natoms-1
367 +          point(i) = nlist + 1
368 +          
369 +          prepair_inner: do j = i+1, natoms
370 +            
371 +             if (skipThisPair(i,j))  cycle prepair_inner
372 +                          
373 +             call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
374 +          
375 +
376 +             if (rijsq < rlistsq) then
377 +
378 +          
379 +                nlist = nlist + 1
380 +              
381 +                if (nlist > neighborListSize) then
382 +                   call expandNeighborList(natoms, listerror)
383 +                   if (listerror /= 0) then
384 +                      error = -1
385 +                      write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
386 +                      return
387 +                   end if
388 +                   neighborListSize = size(list)
389 +                endif
390 +                
391 +                list(nlist) = j
392 +                
393 +                call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
394 +                        u_l, A, f, t, pot)
395 +                
396 +             endif
397 +          enddo prepair_inner
398 +       enddo
399 +      
400 +       point(natoms) = nlist + 1
401 +      
402 +    else !! (update)
403 +  
404 +       ! use the list to find the neighbors
405 +       do i = 1, natoms-1
406 +          JBEG = POINT(i)
407 +          JEND = POINT(i+1) - 1
408 +          ! check thiat molecule i has neighbors
409 +          if (jbeg .le. jend) then
410 +            
411 +             do jnab = jbeg, jend
412 +                j = list(jnab)
413 +
414 +                call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
415 +                call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
416 +                     u_l, A, f, t, pot)
417 +
418 +             enddo
419 +          endif
420 +       enddo
421 +    endif    
422 + #endif
423 +    !! Do rest of preforce calculations
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)  
431 +    endif
432 +
433 +
434 +
435 +
436 +
437 + !---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>>
438 +
439 +
440 +
441 +
442 +  
443 + #ifdef IS_MPI
444 +    
445 +    if (update_nlist) then
446         !! save current configuration, construct neighbor list,
447         !! and calculate forces
448         call saveNeighborList(nlocal, q)
# Line 268 | Line 459 | contains
459              
460               call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
461              
462 <             if (rijsq <  rlistsq) then            
462 >             if (rijsq < rlistsq) then            
463                  
464                  nlist = nlist + 1
465                  
# Line 284 | Line 475 | contains
475                  
476                  list(nlist) = j
477                                  
478 <                if (rijsq <  rcutsq) then
479 <                   call do_pair(i, j, rijsq, d, do_pot, do_stress, &
480 <                        u_l, A, f, t, pot_local)
290 <                endif
478 >                call do_pair(i, j, rijsq, d, do_pot, do_stress, &
479 >                     u_l, A, f, t, pot_local)
480 >                
481               endif
482            enddo inner
483         enddo
# Line 318 | 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 337 | Line 527 | contains
527               call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
528            
529  
530 <             if (rijsq <  rlistsq) then
530 >             if (rijsq < rlistsq) then
531                  
532                  nlist = nlist + 1
533                
# Line 353 | Line 543 | contains
543                  
544                  list(nlist) = j
545                  
546 <                if (rijsq <  rcutsq) then
357 <                   call do_pair(i, j, rijsq, d, do_pot, do_stress, &
546 >                call do_pair(i, j, rijsq, d, do_pot, do_stress, &
547                          u_l, A, f, t, pot)
548 <                endif
548 >                
549               endif
550            enddo inner
551         enddo
# Line 387 | 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 499 | 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 520 | Line 718 | contains
718      logical :: is_LJ_i, is_LJ_j
719      logical :: is_DP_i, is_DP_j
720      logical :: is_GB_i, is_GB_j
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  
528 –
529 –
728   #ifdef IS_MPI
729      if (tagRow(i) .eq. tagColumn(j)) then
730         write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
# Line 542 | 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
546 –       call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i)
547 –       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
554 –       call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
555 –       call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
769        
770         if ( is_DP_i .and. is_DP_j ) then
558 –          
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 568 | Line 780 | contains
780  
781      if (FF_uses_Sticky .and. SimUsesSticky()) then
782  
571 –       call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i)
572 –       call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j)
573 –
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 579 | Line 788 | contains
788  
789  
790      if (FF_uses_GB .and. SimUsesGB()) then
582 –
583 –       call getElementProperty(atypes, me_i, "is_GB", is_GB_i)
584 –       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
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
807 +
808    end subroutine do_pair
809  
810  
811 +
812 +  subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
813 +   real( kind = dp ) :: pot
814 +   real( kind = dp ), dimension(3,getNlocal()) :: u_l
815 +   real (kind=dp), dimension(9,getNlocal()) :: A
816 +   real (kind=dp), dimension(3,getNlocal()) :: f
817 +   real (kind=dp), dimension(3,getNlocal()) :: t
818 +  
819 +   logical, intent(inout) :: do_pot, do_stress
820 +   integer, intent(in) :: i, j
821 +   real ( kind = dp ), intent(inout)    :: rijsq
822 +   real ( kind = dp )                :: r
823 +   real ( kind = dp ), intent(inout) :: d(3)
824 +  
825 +   logical :: is_EAM_i, is_EAM_j
826 +  
827 +   integer :: me_i, me_j
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)
835 +   endif
836 +  
837 +   me_i = atid_row(i)
838 +   me_j = atid_col(j)
839 +  
840 + #else
841 +  
842 +   me_i = atid(i)
843 +   me_j = atid(j)
844 +  
845 + #endif
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)
850 +      
851 +      if ( is_EAM_i .and. is_EAM_j ) &
852 +           call calc_EAM_prepair_rho(i, j, d, r, rijsq )
853 +   endif
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
867 +
868 +
869 +  end subroutine do_preforce
870 +  
871 +  
872    subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
873      
874      real (kind = dp), dimension(3) :: q_i
# Line 649 | Line 926 | contains
926      error = 0
927      ! Make sure we are properly initialized.
928      if (.not. do_forces_initialized) then
929 +       write(*,*) "Forces not initialized"
930         error = -1
931         return
932      endif
# Line 696 | 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 808 | 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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