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

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 490 by gezelter, Fri Apr 11 15:16:59 2003 UTC vs.
Revision 1131 by tim, Thu Apr 22 21:33:55 2004 UTC

#	Line 4 \| Line 4
4
5		!! @author Charles F. Vardeman II
6		!! @author Matthew Meineke
7	<	!! @version $Id: do_Forces.F90,v 1.15 2003-04-11 15:16:59 gezelter Exp $, $Date: 2003-04-11 15:16:59 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $
7	>	!! @version $Id: do_Forces.F90,v 1.50 2004-04-22 21:33:55 tim Exp $, $Date: 2004-04-22 21:33:55 $, $Name: not supported by cvs2svn $, $Revision: 1.50 $
8
9		module do_Forces
10		use force_globals
#	Line 15 \| Line 15 \| module do_Forces
15		use lj
16		use sticky_pair
17		use dipole_dipole
18	+	use charge_charge
19		use reaction_field
20		use gb_pair
21	+	use vector_class
22	+	use eam
23	+	use status
24		#ifdef IS_MPI
25		use mpiSimulation
26		#endif
#	Line 27 \| Line 31 \| module do_Forces
31		#define __FORTRAN90
32		#include "fForceField.h"
33
34	<	logical, save :: do_forces_initialized = .false.
34	>	logical, save :: haveRlist = .false.
35	>	logical, save :: haveNeighborList = .false.
36	>	logical, save :: havePolicies = .false.
37	>	logical, save :: haveSIMvariables = .false.
38	>	logical, save :: havePropertyMap = .false.
39	>	logical, save :: haveSaneForceField = .false.
40		logical, save :: FF_uses_LJ
41		logical, save :: FF_uses_sticky
42	+	logical, save :: FF_uses_charges
43		logical, save :: FF_uses_dipoles
44		logical, save :: FF_uses_RF
45		logical, save :: FF_uses_GB
46		logical, save :: FF_uses_EAM
47	+	logical, save :: SIM_uses_LJ
48	+	logical, save :: SIM_uses_sticky
49	+	logical, save :: SIM_uses_charges
50	+	logical, save :: SIM_uses_dipoles
51	+	logical, save :: SIM_uses_RF
52	+	logical, save :: SIM_uses_GB
53	+	logical, save :: SIM_uses_EAM
54	+	logical, save :: SIM_requires_postpair_calc
55	+	logical, save :: SIM_requires_prepair_calc
56	+	logical, save :: SIM_uses_directional_atoms
57	+	logical, save :: SIM_uses_PBC
58
59	+	real(kind=dp), save :: rlist, rlistsq
60	+
61		public :: init_FF
62		public :: do_force_loop
63	+	public :: setRlistDF
64
65	+
66	+	#ifdef PROFILE
67	+	public :: getforcetime
68	+	real, save :: forceTime = 0
69	+	real :: forceTimeInitial, forceTimeFinal
70	+	integer :: nLoops
71	+	#endif
72	+
73	+	type :: Properties
74	+	logical :: is_lj = .false.
75	+	logical :: is_sticky = .false.
76	+	logical :: is_dp = .false.
77	+	logical :: is_gb = .false.
78	+	logical :: is_eam = .false.
79	+	logical :: is_charge = .false.
80	+	real(kind=DP) :: charge = 0.0_DP
81	+	real(kind=DP) :: dipole_moment = 0.0_DP
82	+	end type Properties
83	+
84	+	type(Properties), dimension(:),allocatable :: PropertyMap
85	+
86		contains
87
88	+	subroutine setRlistDF( this_rlist )
89	+
90	+	real(kind=dp) :: this_rlist
91	+
92	+	rlist = this_rlist
93	+	rlistsq = rlist * rlist
94	+
95	+	haveRlist = .true.
96	+
97	+	end subroutine setRlistDF
98	+
99	+	subroutine createPropertyMap(status)
100	+	integer :: nAtypes
101	+	integer :: status
102	+	integer :: i
103	+	logical :: thisProperty
104	+	real (kind=DP) :: thisDPproperty
105	+
106	+	status = 0
107	+
108	+	nAtypes = getSize(atypes)
109	+
110	+	if (nAtypes == 0) then
111	+	status = -1
112	+	return
113	+	end if
114	+
115	+	if (.not. allocated(PropertyMap)) then
116	+	allocate(PropertyMap(nAtypes))
117	+	endif
118	+
119	+	do i = 1, nAtypes
120	+	call getElementProperty(atypes, i, "is_LJ", thisProperty)
121	+	PropertyMap(i)%is_LJ = thisProperty
122	+
123	+	call getElementProperty(atypes, i, "is_Charge", thisProperty)
124	+	PropertyMap(i)%is_Charge = thisProperty
125	+
126	+	if (thisProperty) then
127	+	call getElementProperty(atypes, i, "charge", thisDPproperty)
128	+	PropertyMap(i)%charge = thisDPproperty
129	+	endif
130	+
131	+	call getElementProperty(atypes, i, "is_DP", thisProperty)
132	+	PropertyMap(i)%is_DP = thisProperty
133	+
134	+	if (thisProperty) then
135	+	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
136	+	PropertyMap(i)%dipole_moment = thisDPproperty
137	+	endif
138	+
139	+	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
140	+	PropertyMap(i)%is_Sticky = thisProperty
141	+	call getElementProperty(atypes, i, "is_GB", thisProperty)
142	+	PropertyMap(i)%is_GB = thisProperty
143	+	call getElementProperty(atypes, i, "is_EAM", thisProperty)
144	+	PropertyMap(i)%is_EAM = thisProperty
145	+	end do
146	+
147	+	havePropertyMap = .true.
148	+
149	+	end subroutine createPropertyMap
150	+
151	+	subroutine setSimVariables()
152	+	SIM_uses_LJ = SimUsesLJ()
153	+	SIM_uses_sticky = SimUsesSticky()
154	+	SIM_uses_charges = SimUsesCharges()
155	+	SIM_uses_dipoles = SimUsesDipoles()
156	+	SIM_uses_RF = SimUsesRF()
157	+	SIM_uses_GB = SimUsesGB()
158	+	SIM_uses_EAM = SimUsesEAM()
159	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
160	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
161	+	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
162	+	SIM_uses_PBC = SimUsesPBC()
163	+
164	+	haveSIMvariables = .true.
165	+
166	+	return
167	+	end subroutine setSimVariables
168	+
169	+	subroutine doReadyCheck(error)
170	+	integer, intent(out) :: error
171	+
172	+	integer :: myStatus
173	+
174	+	error = 0
175	+
176	+	if (.not. havePropertyMap) then
177	+
178	+	myStatus = 0
179	+
180	+	call createPropertyMap(myStatus)
181	+
182	+	if (myStatus .ne. 0) then
183	+	write(default_error, *) 'createPropertyMap failed in do_Forces!'
184	+	error = -1
185	+	return
186	+	endif
187	+	endif
188	+
189	+	if (.not. haveSIMvariables) then
190	+	call setSimVariables()
191	+	endif
192	+
193	+	if (.not. haveRlist) then
194	+	write(default_error, *) 'rList has not been set in do_Forces!'
195	+	error = -1
196	+	return
197	+	endif
198	+
199	+	if (SIM_uses_LJ .and. FF_uses_LJ) then
200	+	if (.not. havePolicies) then
201	+	write(default_error, *) 'LJ mixing Policies have not been set in do_Forces!'
202	+	error = -1
203	+	return
204	+	endif
205	+	endif
206	+
207	+	if (.not. haveNeighborList) then
208	+	write(default_error, *) 'neighbor list has not been initialized in do_Forces!'
209	+	error = -1
210	+	return
211	+	end if
212	+
213	+	if (.not. haveSaneForceField) then
214	+	write(default_error, *) 'Force Field is not sane in do_Forces!'
215	+	error = -1
216	+	return
217	+	end if
218	+
219	+	#ifdef IS_MPI
220	+	if (.not. isMPISimSet()) then
221	+	write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
222	+	error = -1
223	+	return
224	+	endif
225	+	#endif
226	+	return
227	+	end subroutine doReadyCheck
228	+
229	+
230		subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat)
231
232		integer, intent(in) :: LJMIXPOLICY
#	Line 64 \| Line 251 \| contains
251
252		FF_uses_LJ = .false.
253		FF_uses_sticky = .false.
254	+	FF_uses_charges = .false.
255		FF_uses_dipoles = .false.
256		FF_uses_GB = .false.
257		FF_uses_EAM = .false.
258
259		call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
260		if (nMatches .gt. 0) FF_uses_LJ = .true.
261	<
261	>
262	>	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
263	>	if (nMatches .gt. 0) FF_uses_charges = .true.
264	>
265		call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
266		if (nMatches .gt. 0) FF_uses_dipoles = .true.
267
#	Line 84 \| Line 275 \| contains
275		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
276		if (nMatches .gt. 0) FF_uses_EAM = .true.
277
278	+	!! Assume sanity (for the sake of argument)
279	+	haveSaneForceField = .true.
280	+
281		!! check to make sure the FF_uses_RF setting makes sense
282
283		if (FF_uses_dipoles) then
90	–	rrf = getRrf()
91	–	rt = getRt()
92	–	call initialize_dipole(rrf, rt)
284		if (FF_uses_RF) then
285		dielect = getDielect()
286	<	call initialize_rf(rrf, rt, dielect)
286	>	call initialize_rf(dielect)
287		endif
288		else
289		if (FF_uses_RF) then
290		write(default_error,*) 'Using Reaction Field with no dipoles? Huh?'
291		thisStat = -1
292	+	haveSaneForceField = .false.
293		return
294		endif
295	<	endif
295	>	endif
296
297		if (FF_uses_LJ) then
298
107	–	call getRcut(rcut)
108	–
299		select case (LJMIXPOLICY)
300		case (LB_MIXING_RULE)
301	<	call init_lj_FF(LB_MIXING_RULE, rcut, my_status)
301	>	call init_lj_FF(LB_MIXING_RULE, my_status)
302		case (EXPLICIT_MIXING_RULE)
303	<	call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status)
303	>	call init_lj_FF(EXPLICIT_MIXING_RULE, my_status)
304		case default
305		write(default_error,*) 'unknown LJ Mixing Policy!'
306		thisStat = -1
307	+	haveSaneForceField = .false.
308		return
309		end select
310		if (my_status /= 0) then
311		thisStat = -1
312	+	haveSaneForceField = .false.
313		return
314		end if
315	+	havePolicies = .true.
316		endif
317
318		if (FF_uses_sticky) then
319		call check_sticky_FF(my_status)
320		if (my_status /= 0) then
321		thisStat = -1
322	+	haveSaneForceField = .false.
323		return
324		end if
325		endif
326	<
326	>
327	>
328	>	if (FF_uses_EAM) then
329	>	call init_EAM_FF(my_status)
330	>	if (my_status /= 0) then
331	>	write(default_error, *) "init_EAM_FF returned a bad status"
332	>	thisStat = -1
333	>	haveSaneForceField = .false.
334	>	return
335	>	end if
336	>	endif
337	>
338		if (FF_uses_GB) then
339		call check_gb_pair_FF(my_status)
340		if (my_status .ne. 0) then
341		thisStat = -1
342	+	haveSaneForceField = .false.
343		return
344		endif
345		endif
346
347		if (FF_uses_GB .and. FF_uses_LJ) then
348		endif
349	<	if (.not. do_forces_initialized) then
349	>	if (.not. haveNeighborList) then
350		!! Create neighbor lists
351	<	call expandNeighborList(getNlocal(), my_status)
351	>	call expandNeighborList(nLocal, my_status)
352		if (my_Status /= 0) then
353		write(default_error,*) "SimSetup: ExpandNeighborList returned error."
354		thisStat = -1
355		return
356		endif
357	+	haveNeighborList = .true.
358		endif
359	<
153	<	do_forces_initialized = .true.
154	<
359	>
360		end subroutine init_FF
361
362
#	Line 160 \| Line 365 \| contains
365		subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, &
366		error)
367		!! Position array provided by C, dimensioned by getNlocal
368	<	real ( kind = dp ), dimension(3,getNlocal()) :: q
368	>	real ( kind = dp ), dimension(3,nLocal) :: q
369		!! Rotation Matrix for each long range particle in simulation.
370	<	real( kind = dp), dimension(9,getNlocal()) :: A
370	>	real( kind = dp), dimension(9,nLocal) :: A
371		!! Unit vectors for dipoles (lab frame)
372	<	real( kind = dp ), dimension(3,getNlocal()) :: u_l
372	>	real( kind = dp ), dimension(3,nLocal) :: u_l
373		!! Force array provided by C, dimensioned by getNlocal
374	<	real ( kind = dp ), dimension(3,getNlocal()) :: f
374	>	real ( kind = dp ), dimension(3,nLocal) :: f
375		!! Torsion array provided by C, dimensioned by getNlocal
376	<	real( kind = dp ), dimension(3,getNlocal()) :: t
376	>	real( kind = dp ), dimension(3,nLocal) :: t
377	>
378		!! Stress Tensor
379		real( kind = dp), dimension(9) :: tau
380		real ( kind = dp ) :: pot
#	Line 179 \| Line 385 \| contains
385		real( kind = DP ) :: pot_local
386		integer :: nrow
387		integer :: ncol
388	+	integer :: nprocs
389		#endif
183	–	integer :: nlocal
390		integer :: natoms
391		logical :: update_nlist
392		integer :: i, j, jbeg, jend, jnab
393		integer :: nlist
394	<	real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut
394	>	real( kind = DP ) :: rijsq
395		real(kind=dp),dimension(3) :: d
396		real(kind=dp) :: rfpot, mu_i, virial
397	<	integer :: me_i
397	>	integer :: me_i, me_j
398		logical :: is_dp_i
399		integer :: neighborListSize
400		integer :: listerror, error
401		integer :: localError
402	+	integer :: propPack_i, propPack_j
403
404	+	real(kind=dp) :: listSkin = 1.0
405	+
406		!! initialize local variables
407
408		#ifdef IS_MPI
409		pot_local = 0.0_dp
201	–	nlocal = getNlocal()
410		nrow = getNrow(plan_row)
411		ncol = getNcol(plan_col)
412		#else
205	–	nlocal = getNlocal()
413		natoms = nlocal
414		#endif
415	<
416	<	call getRcut(rcut,rc2=rcutsq)
210	<	call getRlist(rlist,rlistsq)
211	<
212	<	call check_initialization(localError)
415	>
416	>	call doReadyCheck(localError)
417		if ( localError .ne. 0 ) then
418	+	call handleError("do_force_loop", "Not Initialized")
419		error = -1
420		return
421		end if
422		call zero_work_arrays()
423
424	+
425		do_pot = do_pot_c
426		do_stress = do_stress_c
427
#	Line 226 \| Line 432 \| contains
432		call gather(q,q_Row,plan_row3d)
433		call gather(q,q_Col,plan_col3d)
434
435	<	if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
435	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
436		call gather(u_l,u_l_Row,plan_row3d)
437		call gather(u_l,u_l_Col,plan_col3d)
438
#	Line 235 \| Line 441 \| contains
441		endif
442
443		#endif
444	<
445	<	if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
444	>
445	>	!! Begin force loop timing:
446	>	#ifdef PROFILE
447	>	call cpu_time(forceTimeInitial)
448	>	nloops = nloops + 1
449	>	#endif
450	>
451	>	if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
452		!! See if we need to update neighbor lists
453	<	call checkNeighborList(nlocal, q, rcut, rlist, update_nlist)
453	>	call checkNeighborList(nlocal, q, listSkin, update_nlist)
454		!! if_mpi_gather_stuff_for_prepair
455		!! do_prepair_loop_if_needed
456		!! if_mpi_scatter_stuff_from_prepair
457		!! if_mpi_gather_stuff_from_prepair_to_main_loop
458	<	else
459	<	!! See if we need to update neighbor lists
460	<	call checkNeighborList(nlocal, q, rcut, rlist, update_nlist)
458	>
459	>	!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>>
460	>	#ifdef IS_MPI
461	>
462	>	if (update_nlist) then
463	>
464	>	!! save current configuration, construct neighbor list,
465	>	!! and calculate forces
466	>	call saveNeighborList(nlocal, q)
467	>
468	>	neighborListSize = size(list)
469	>	nlist = 0
470	>
471	>	do i = 1, nrow
472	>	point(i) = nlist + 1
473	>
474	>	prepair_inner: do j = 1, ncol
475	>
476	>	if (skipThisPair(i,j)) cycle prepair_inner
477	>
478	>	call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
479	>
480	>	if (rijsq < rlistsq) then
481	>
482	>	nlist = nlist + 1
483	>
484	>	if (nlist > neighborListSize) then
485	>	call expandNeighborList(nlocal, listerror)
486	>	if (listerror /= 0) then
487	>	error = -1
488	>	write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
489	>	return
490	>	end if
491	>	neighborListSize = size(list)
492	>	endif
493	>
494	>	list(nlist) = j
495	>	call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local)
496	>	endif
497	>	enddo prepair_inner
498	>	enddo
499	>
500	>	point(nrow + 1) = nlist + 1
501	>
502	>	else !! (of update_check)
503	>
504	>	! use the list to find the neighbors
505	>	do i = 1, nrow
506	>	JBEG = POINT(i)
507	>	JEND = POINT(i+1) - 1
508	>	! check thiat molecule i has neighbors
509	>	if (jbeg .le. jend) then
510	>
511	>	do jnab = jbeg, jend
512	>	j = list(jnab)
513	>
514	>	call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
515	>	call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
516	>	u_l, A, f, t, pot_local)
517	>
518	>	enddo
519	>	endif
520	>	enddo
521		endif
522
523	<	#ifdef IS_MPI
523	>	#else
524
525		if (update_nlist) then
526	+
527	+	! save current configuration, contruct neighbor list,
528	+	! and calculate forces
529	+	call saveNeighborList(natoms, q)
530	+
531	+	neighborListSize = size(list)
532	+
533	+	nlist = 0
534	+
535	+	do i = 1, natoms-1
536	+	point(i) = nlist + 1
537	+
538	+	prepair_inner: do j = i+1, natoms
539	+
540	+	if (skipThisPair(i,j)) cycle prepair_inner
541	+
542	+	call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
543	+
544	+
545	+	if (rijsq < rlistsq) then
546	+
547	+
548	+	nlist = nlist + 1
549	+
550	+	if (nlist > neighborListSize) then
551	+	call expandNeighborList(natoms, listerror)
552	+	if (listerror /= 0) then
553	+	error = -1
554	+	write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
555	+	return
556	+	end if
557	+	neighborListSize = size(list)
558	+	endif
559	+
560	+	list(nlist) = j
561	+
562	+	call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
563	+	u_l, A, f, t, pot)
564	+
565	+	endif
566	+	enddo prepair_inner
567	+	enddo
568
569	+	point(natoms) = nlist + 1
570	+
571	+	else !! (update)
572	+
573	+	! use the list to find the neighbors
574	+	do i = 1, natoms-1
575	+	JBEG = POINT(i)
576	+	JEND = POINT(i+1) - 1
577	+	! check thiat molecule i has neighbors
578	+	if (jbeg .le. jend) then
579	+
580	+	do jnab = jbeg, jend
581	+	j = list(jnab)
582	+
583	+	call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
584	+	call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
585	+	u_l, A, f, t, pot)
586	+
587	+	enddo
588	+	endif
589	+	enddo
590	+	endif
591	+	#endif
592	+	!! Do rest of preforce calculations
593	+	!! do necessary preforce calculations
594	+	call do_preforce(nlocal,pot)
595	+	! we have already updated the neighbor list set it to false...
596	+	update_nlist = .false.
597	+	else
598	+	!! See if we need to update neighbor lists for non pre-pair
599	+	call checkNeighborList(nlocal, q, listSkin, update_nlist)
600	+	endif
601	+
602	+
603	+
604	+
605	+
606	+	!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>>
607	+
608	+
609	+
610	+
611	+
612	+	#ifdef IS_MPI
613	+
614	+	if (update_nlist) then
615		!! save current configuration, construct neighbor list,
616		!! and calculate forces
617		call saveNeighborList(nlocal, q)
#	Line 260 \| Line 620 \| contains
620		nlist = 0
621
622		do i = 1, nrow
623	+
624		point(i) = nlist + 1
625
626		inner: do j = 1, ncol
#	Line 268 \| Line 629 \| contains
629
630		call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
631
632	<	if (rijsq < rlistsq) then
632	>	if (rijsq < rlistsq) then
633
634		nlist = nlist + 1
635
#	Line 284 \| Line 645 \| contains
645
646		list(nlist) = j
647
648	<	if (rijsq < rcutsq) then
649	<	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
650	<	u_l, A, f, t, pot_local)
290	<	endif
648	>	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
649	>	u_l, A, f, t, pot_local)
650	>
651		endif
652		enddo inner
653		enddo
#	Line 318 \| Line 678 \| contains
678		#else
679
680		if (update_nlist) then
681	<
681	>
682		! save current configuration, contruct neighbor list,
683		! and calculate forces
684		call saveNeighborList(natoms, q)
#	Line 337 \| Line 697 \| contains
697		call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
698
699
700	<	if (rijsq < rlistsq) then
700	>	if (rijsq < rlistsq) then
701
702		nlist = nlist + 1
703
#	Line 353 \| Line 713 \| contains
713
714		list(nlist) = j
715
716	<	if (rijsq < rcutsq) then
357	<	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
716	>	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
717		u_l, A, f, t, pot)
718	<	endif
718	>
719		endif
720		enddo inner
721		enddo
#	Line 387 \| Line 746 \| contains
746		#endif
747
748		! phew, done with main loop.
749	<
749	>
750	>	!! Do timing
751	>	#ifdef PROFILE
752	>	call cpu_time(forceTimeFinal)
753	>	forceTime = forceTime + forceTimeFinal - forceTimeInitial
754	>	#endif
755	>
756	>
757		#ifdef IS_MPI
758		!!distribute forces
759
#	Line 403 \| Line 769 \| contains
769		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
770		end do
771
772	<	if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
772	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
773		t_temp = 0.0_dp
774		call scatter(t_Row,t_temp,plan_row3d)
775		do i = 1,nlocal
#	Line 437 \| Line 803 \| contains
803		endif
804		#endif
805
806	<	if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then
806	>	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
807
808	<	if (FF_uses_RF .and. SimUsesRF()) then
809	<
808	>	if (FF_uses_RF .and. SIM_uses_RF) then
809	>
810		#ifdef IS_MPI
811		call scatter(rf_Row,rf,plan_row3d)
812		call scatter(rf_Col,rf_Temp,plan_col3d)
#	Line 449 \| Line 815 \| contains
815		end do
816		#endif
817
818	<	do i = 1, getNlocal()
818	>	do i = 1, nLocal
819
820		rfpot = 0.0_DP
821		#ifdef IS_MPI
#	Line 457 \| Line 823 \| contains
823		#else
824		me_i = atid(i)
825		#endif
826	<	call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
827	<	if ( is_DP_i ) then
828	<	call getElementProperty(atypes, me_i, "dipole_moment", mu_i)
826	>
827	>	if (PropertyMap(me_i)%is_DP) then
828	>
829	>	mu_i = PropertyMap(me_i)%dipole_moment
830	>
831		!! The reaction field needs to include a self contribution
832		!! to the field:
833	<	call accumulate_self_rf(i, mu_i, u_l)
833	>	call accumulate_self_rf(i, mu_i, u_l)
834		!! Get the reaction field contribution to the
835		!! potential and torques:
836		call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
#	Line 499 \| Line 867 \| contains
867		tau = tau_Temp
868		virial = virial_Temp
869		endif
870	<
870	>
871		#endif
872
873	+
874		end subroutine do_force_loop
875
876		subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
877
878		real( kind = dp ) :: pot
879	<	real( kind = dp ), dimension(3,getNlocal()) :: u_l
880	<	real (kind=dp), dimension(9,getNlocal()) :: A
881	<	real (kind=dp), dimension(3,getNlocal()) :: f
882	<	real (kind=dp), dimension(3,getNlocal()) :: t
879	>	real( kind = dp ), dimension(3,nLocal) :: u_l
880	>	real (kind=dp), dimension(9,nLocal) :: A
881	>	real (kind=dp), dimension(3,nLocal) :: f
882	>	real (kind=dp), dimension(3,nLocal) :: t
883
884		logical, intent(inout) :: do_pot, do_stress
885		integer, intent(in) :: i, j
886		real ( kind = dp ), intent(inout) :: rijsq
887		real ( kind = dp ) :: r
888		real ( kind = dp ), intent(inout) :: d(3)
520	–	logical :: is_LJ_i, is_LJ_j
521	–	logical :: is_DP_i, is_DP_j
522	–	logical :: is_GB_i, is_GB_j
523	–	logical :: is_Sticky_i, is_Sticky_j
889		integer :: me_i, me_j
890
891	+
892		r = sqrt(rijsq)
893
528	–
529	–
894		#ifdef IS_MPI
895		if (tagRow(i) .eq. tagColumn(j)) then
896		write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
897		endif
534	–
898		me_i = atid_row(i)
899		me_j = atid_col(j)
537	–
900		#else
539	–
901		me_i = atid(i)
902		me_j = atid(j)
542	–
903		#endif
904	<
905	<	if (FF_uses_LJ .and. SimUsesLJ()) then
906	<	call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i)
907	<	call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j)
908	<
909	<	if ( is_LJ_i .and. is_LJ_j ) &
910	<	call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
904	>
905	>	if (FF_uses_LJ .and. SIM_uses_LJ) then
906	>
907	>	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
908	>	call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
909	>	endif
910	>
911		endif
912	<
913	<	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)
912	>
913	>	if (FF_uses_charges .and. SIM_uses_charges) then
914
915	<	if ( is_DP_i .and. is_DP_j ) then
916	<
915	>	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
916	>	call do_charge_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
917	>	endif
918	>
919	>	endif
920	>
921	>	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
922	>
923	>	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
924		call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, &
925		do_pot, do_stress)
926	<	if (FF_uses_RF .and. SimUsesRF()) then
926	>	if (FF_uses_RF .and. SIM_uses_RF) then
927		call accumulate_rf(i, j, r, u_l)
928		call rf_correct_forces(i, j, d, r, u_l, f, do_stress)
929	<	endif
565	<
929	>	endif
930		endif
931	+
932		endif
933
934	<	if (FF_uses_Sticky .and. SimUsesSticky()) then
570	<
571	<	call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i)
572	<	call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j)
934	>	if (FF_uses_Sticky .and. SIM_uses_sticky) then
935
936	<	if ( is_Sticky_i .and. is_Sticky_j ) then
936	>	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
937		call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, &
938		do_pot, do_stress)
939		endif
940	+
941		endif
942
943
944	<	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)
944	>	if (FF_uses_GB .and. SIM_uses_GB) then
945
946	<	if ( is_GB_i .and. is_GB_j ) then
946	>	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
947		call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, &
948		do_pot, do_stress)
949		endif
950	+
951		endif
952	<
952	>
953	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
954	>
955	>	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
956	>	call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
957	>	endif
958	>
959	>	endif
960	>
961		end subroutine do_pair
962
963
964	+
965	+	subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
966	+	real( kind = dp ) :: pot
967	+	real( kind = dp ), dimension(3,nLocal) :: u_l
968	+	real (kind=dp), dimension(9,nLocal) :: A
969	+	real (kind=dp), dimension(3,nLocal) :: f
970	+	real (kind=dp), dimension(3,nLocal) :: t
971	+
972	+	logical, intent(inout) :: do_pot, do_stress
973	+	integer, intent(in) :: i, j
974	+	real ( kind = dp ), intent(inout) :: rijsq
975	+	real ( kind = dp ) :: r
976	+	real ( kind = dp ), intent(inout) :: d(3)
977	+
978	+	logical :: is_EAM_i, is_EAM_j
979	+
980	+	integer :: me_i, me_j
981	+
982	+	r = sqrt(rijsq)
983	+
984	+
985	+	#ifdef IS_MPI
986	+	if (tagRow(i) .eq. tagColumn(j)) then
987	+	write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
988	+	endif
989	+
990	+	me_i = atid_row(i)
991	+	me_j = atid_col(j)
992	+
993	+	#else
994	+
995	+	me_i = atid(i)
996	+	me_j = atid(j)
997	+
998	+	#endif
999	+
1000	+	if (FF_uses_EAM .and. SIM_uses_EAM) then
1001	+
1002	+	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1003	+	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1004	+
1005	+	endif
1006	+
1007	+	end subroutine do_prepair
1008	+
1009	+
1010	+
1011	+
1012	+	subroutine do_preforce(nlocal,pot)
1013	+	integer :: nlocal
1014	+	real( kind = dp ) :: pot
1015	+
1016	+	if (FF_uses_EAM .and. SIM_uses_EAM) then
1017	+	call calc_EAM_preforce_Frho(nlocal,pot)
1018	+	endif
1019	+
1020	+
1021	+	end subroutine do_preforce
1022	+
1023	+
1024		subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1025
1026		real (kind = dp), dimension(3) :: q_i
1027		real (kind = dp), dimension(3) :: q_j
1028		real ( kind = dp ), intent(out) :: r_sq
1029	<	real( kind = dp ) :: d(3)
1030	<	real( kind = dp ) :: d_old(3)
1029	>	real( kind = dp ) :: d(3), scaled(3)
1030	>	integer i
1031	>
1032		d(1:3) = q_j(1:3) - q_i(1:3)
1033	<	d_old = d
1033	>
1034		! Wrap back into periodic box if necessary
1035	<	if ( SimUsesPBC() ) then
1035	>	if ( SIM_uses_PBC ) then
1036
1037	<	d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * &
1038	<	int(abs(d(1:3)/box(1:3)) + 0.5_dp)
1039	<
1040	<	endif
1041	<	r_sq = dot_product(d,d)
1042	<
613	<	end subroutine get_interatomic_vector
1037	>	if( .not.boxIsOrthorhombic ) then
1038	>	! calc the scaled coordinates.
1039	>
1040	>	scaled = matmul(HmatInv, d)
1041	>
1042	>	! wrap the scaled coordinates
1043
1044	<	subroutine check_initialization(error)
1045	<	integer, intent(out) :: error
617	<
618	<	error = 0
619	<	! Make sure we are properly initialized.
620	<	if (.not. do_forces_initialized) then
621	<	error = -1
622	<	return
623	<	endif
1044	>	scaled = scaled - anint(scaled)
1045	>
1046
1047	<	#ifdef IS_MPI
1048	<	if (.not. isMPISimSet()) then
1049	<	write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
1050	<	error = -1
1051	<	return
1047	>	! calc the wrapped real coordinates from the wrapped scaled
1048	>	! coordinates
1049	>
1050	>	d = matmul(Hmat,scaled)
1051	>
1052	>	else
1053	>	! calc the scaled coordinates.
1054	>
1055	>	do i = 1, 3
1056	>	scaled(i) = d(i) * HmatInv(i,i)
1057	>
1058	>	! wrap the scaled coordinates
1059	>
1060	>	scaled(i) = scaled(i) - anint(scaled(i))
1061	>
1062	>	! calc the wrapped real coordinates from the wrapped scaled
1063	>	! coordinates
1064	>
1065	>	d(i) = scaled(i)*Hmat(i,i)
1066	>	enddo
1067	>	endif
1068	>
1069		endif
631	–	#endif
1070
1071	<	return
1072	<	end subroutine check_initialization
1073	<
1071	>	r_sq = dot_product(d,d)
1072	>
1073	>	end subroutine get_interatomic_vector
1074
1075		subroutine zero_work_arrays()
1076
#	Line 665 \| Line 1103 \| contains
1103
1104		#endif
1105
1106	+
1107	+	if (FF_uses_EAM .and. SIM_uses_EAM) then
1108	+	call clean_EAM()
1109	+	endif
1110	+
1111	+
1112	+
1113	+
1114	+
1115		rf = 0.0_dp
1116		tau_Temp = 0.0_dp
1117		virial_Temp = 0.0_dp
#	Line 777 \| Line 1224 \| end module do_Forces
1224		doesit = FF_uses_RF
1225		end function FF_RequiresPostpairCalc
1226
1227	+	#ifdef PROFILE
1228	+	function getforcetime() result(totalforcetime)
1229	+	real(kind=dp) :: totalforcetime
1230	+	totalforcetime = forcetime
1231	+	end function getforcetime
1232	+	#endif
1233	+
1234	+	!! This cleans componets of force arrays belonging only to fortran
1235	+
1236		end module do_Forces

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Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents): Revision 490 by gezelter, Fri Apr 11 15:16:59 2003 UTC vs. Revision 1131 by tim, Thu Apr 22 21:33:55 2004 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 490 by gezelter, Fri Apr 11 15:16:59 2003 UTC vs.
Revision 1131 by tim, Thu Apr 22 21:33:55 2004 UTC