[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/do

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 648 by chuckv, Wed Jul 23 22:13:59 2003 UTC vs.
Revision 883 by chuckv, Thu Dec 18 20:46:45 2003 UTC

#	Line 4 \| Line 4
4
5		!! @author Charles F. Vardeman II
6		!! @author Matthew Meineke
7	<	!! @version $Id: do_Forces.F90,v 1.24 2003-07-23 22:13:59 chuckv Exp $, $Date: 2003-07-23 22:13:59 $, $Name: not supported by cvs2svn $, $Revision: 1.24 $
7	>	!! @version $Id: do_Forces.F90,v 1.38 2003-12-18 20:46:45 chuckv Exp $, $Date: 2003-12-18 20:46:45 $, $Name: not supported by cvs2svn $, $Revision: 1.38 $
8
9		module do_Forces
10		use force_globals
#	Line 18 \| Line 18 \| module do_Forces
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 43 \| 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	+	#endif
53	+
54		contains
55
56		subroutine setRlistDF( this_rlist )
#	Line 141 \| Line 149 \| contains
149		return
150		end if
151		endif
152	+
153	+
154	+	if (FF_uses_EAM) then
155	+	call init_EAM_FF(my_status)
156	+	if (my_status /= 0) then
157	+	write(,) "init_EAM_FF returned a bad status"
158	+	thisStat = -1
159	+	return
160	+	end if
161	+	endif
162	+
163	+
164
165		if (FF_uses_GB) then
166		call check_gb_pair_FF(my_status)
#	Line 161 \| Line 181 \| contains
181		return
182		endif
183		endif
184	+
185
186		havePolicies = .true.
187		if( haveRlist ) do_forces_initialized = .true.
188	<
188	>
189		end subroutine init_FF
190
191
#	Line 192 \| Line 213 \| contains
213		real( kind = DP ) :: pot_local
214		integer :: nrow
215		integer :: ncol
216	+	integer :: nprocs
217		#endif
218		integer :: nlocal
219		integer :: natoms
#	Line 207 \| Line 229 \| contains
229		integer :: listerror, error
230		integer :: localError
231
232	<	real(kind=dp) :: listSkin = 1.0
211	<
232	>	real(kind=dp) :: listSkin = 1.0
233
234		!! initialize local variables
235
#	Line 221 \| Line 242 \| contains
242		nlocal = getNlocal()
243		natoms = nlocal
244		#endif
245	<
245	>
246		call check_initialization(localError)
247		if ( localError .ne. 0 ) then
248	+	call handleError("do_force_loop","Not Initialized")
249		error = -1
250		return
251		end if
#	Line 232 \| Line 254 \| contains
254		do_pot = do_pot_c
255		do_stress = do_stress_c
256
257	+
258		! Gather all information needed by all force loops:
259
260		#ifdef IS_MPI
#	Line 248 \| Line 271 \| contains
271		endif
272
273		#endif
274	<
274	>
275	>	!! Begin force loop timing:
276	>	#ifdef PROFILE
277	>	call cpu_time(forceTimeInitial)
278	>	nloops = nloops + 1
279	>	#endif
280	>
281		if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
282		!! See if we need to update neighbor lists
283		call checkNeighborList(nlocal, q, listSkin, update_nlist)
#	Line 256 \| Line 285 \| contains
285		!! do_prepair_loop_if_needed
286		!! if_mpi_scatter_stuff_from_prepair
287		!! if_mpi_gather_stuff_from_prepair_to_main_loop
288	<
288	>
289		!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>>
290		#ifdef IS_MPI
291
#	Line 332 \| Line 361 \| contains
361		neighborListSize = size(list)
362
363		nlist = 0
364	<
364	>
365		do i = 1, natoms-1
366		point(i) = nlist + 1
367
#	Line 344 \| Line 373 \| contains
373
374
375		if (rijsq < rlistsq) then
376	<
376	>
377	>
378		nlist = nlist + 1
379
380		if (nlist > neighborListSize) then
#	Line 369 \| Line 399 \| contains
399		point(natoms) = nlist + 1
400
401		else !! (update)
402	<
402	>
403		! use the list to find the neighbors
404		do i = 1, natoms-1
405		JBEG = POINT(i)
#	Line 390 \| Line 420 \| contains
420		endif
421		#endif
422		!! Do rest of preforce calculations
423	<	call do_preforce(nlocal,pot)
423	>	!! do necessary preforce calculations
424	>	call do_preforce(nlocal,pot)
425	>	! we have already updated the neighbor list set it to false...
426	>	update_nlist = .false.
427		else
428		!! See if we need to update neighbor lists for non pre-pair
429		call checkNeighborList(nlocal, q, listSkin, update_nlist)
#	Line 409 \| Line 442 \| contains
442		#ifdef IS_MPI
443
444		if (update_nlist) then
412	–
445		!! save current configuration, construct neighbor list,
446		!! and calculate forces
447		call saveNeighborList(nlocal, q)
#	Line 475 \| Line 507 \| contains
507		#else
508
509		if (update_nlist) then
510	<
510	>
511		! save current configuration, contruct neighbor list,
512		! and calculate forces
513		call saveNeighborList(natoms, q)
#	Line 543 \| Line 575 \| contains
575		#endif
576
577		! phew, done with main loop.
578	<
578	>
579	>	!! Do timing
580	>	#ifdef PROFILE
581	>	call cpu_time(forceTimeFinal)
582	>	forceTime = forceTime + forceTimeFinal - forceTimeInitial
583	>	#endif
584	>
585	>
586		#ifdef IS_MPI
587		!!distribute forces
588
#	Line 657 \| Line 696 \| contains
696		endif
697
698		#endif
699	<
699	>
700	>
701	>	endif
702	>
703	>	#endif
704	>
705		end subroutine do_force_loop
706
707		subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
#	Line 710 \| Line 754 \| contains
754		call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
755
756		if ( is_DP_i .and. is_DP_j ) then
713	–
757		call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, &
758		do_pot, do_stress)
759		if (FF_uses_RF .and. SimUsesRF()) then
#	Line 735 \| Line 778 \| contains
778
779		if (FF_uses_GB .and. SimUsesGB()) then
780
781	+
782		call getElementProperty(atypes, me_i, "is_GB", is_GB_i)
783		call getElementProperty(atypes, me_j, "is_GB", is_GB_j)
784
#	Line 780 \| Line 824 \| contains
824
825		r = sqrt(rijsq)
826
827	+
828		#ifdef IS_MPI
829		if (tagRow(i) .eq. tagColumn(j)) then
830		write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
#	Line 794 \| Line 839 \| contains
839		me_j = atid(j)
840
841		#endif
842	<
842	>
843		if (FF_uses_EAM .and. SimUsesEAM()) then
844		call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
845		call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
#	Line 802 \| Line 847 \| contains
847		if ( is_EAM_i .and. is_EAM_j ) &
848		call calc_EAM_prepair_rho(i, j, d, r, rijsq )
849		endif
805	–	end subroutine do_prepair
850
851	+	end subroutine do_prepair
852
853
854
855	+
856		subroutine do_preforce(nlocal,pot)
857		integer :: nlocal
858		real( kind = dp ) :: pot
859
860	<	if (FF_uses_EAM .and. SimUsesEAM()) then
861	<	call calc_EAM_preforce_Frho(nlocal,pot)
862	<	endif
860	>	if (FF_uses_EAM .and. SimUsesEAM()) then
861	>	call calc_EAM_preforce_Frho(nlocal,pot)
862	>	endif
863
864
865		end subroutine do_preforce
#	Line 876 \| Line 922 \| contains
922		error = 0
923		! Make sure we are properly initialized.
924		if (.not. do_forces_initialized) then
925	+	write(,) "Forces not initialized"
926		error = -1
927		return
928		endif
#	Line 923 \| Line 970 \| contains
970
971		#endif
972
973	+
974	+	if (FF_uses_EAM .and. SimUsesEAM()) then
975	+	call clean_EAM()
976	+	endif
977	+
978	+
979	+
980	+
981	+
982		rf = 0.0_dp
983		tau_Temp = 0.0_dp
984		virial_Temp = 0.0_dp
#	Line 1035 \| Line 1091 \| end module do_Forces
1091		doesit = FF_uses_RF
1092		end function FF_RequiresPostpairCalc
1093
1094	+	#ifdef PROFILE
1095	+	function getforcetime() return(totalforcetime)
1096	+	real(kind=dp) :: totalforcetime
1097	+	totalforcetime = forcetime
1098	+	end function getforcetime
1099	+	#endif
1100	+
1101	+	!! This cleans componets of force arrays belonging only to fortran
1102	+
1103		end module do_Forces

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Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents): Revision 648 by chuckv, Wed Jul 23 22:13:59 2003 UTC vs. Revision 883 by chuckv, Thu Dec 18 20:46:45 2003 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 648 by chuckv, Wed Jul 23 22:13:59 2003 UTC vs.
Revision 883 by chuckv, Thu Dec 18 20:46:45 2003 UTC