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

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 571 by gezelter, Tue Jul 1 22:39:53 2003 UTC vs.
Revision 1113 by tim, Thu Apr 15 16:18:26 2004 UTC

#	Line 4 \| Line 4
4
5		!! @author Charles F. Vardeman II
6		!! @author Matthew Meineke
7	<	!! @version $Id: do_Forces.F90,v 1.16 2003-07-01 22:39:53 gezelter Exp $, $Date: 2003-07-01 22:39:53 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $
7	>	!! @version $Id: do_Forces.F90,v 1.49 2004-04-15 16:18:26 tim Exp $, $Date: 2004-04-15 16:18:26 $, $Name: not supported by cvs2svn $, $Revision: 1.49 $
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
#	Line 226 \| Line 431 \| contains
431		call gather(q,q_Row,plan_row3d)
432		call gather(q,q_Col,plan_col3d)
433
434	<	if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
434	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
435		call gather(u_l,u_l_Row,plan_row3d)
436		call gather(u_l,u_l_Col,plan_col3d)
437
#	Line 235 \| Line 440 \| contains
440		endif
441
442		#endif
443	<
444	<	if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
443	>
444	>	!! Begin force loop timing:
445	>	#ifdef PROFILE
446	>	call cpu_time(forceTimeInitial)
447	>	nloops = nloops + 1
448	>	#endif
449	>
450	>	if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
451		!! See if we need to update neighbor lists
452	<	call checkNeighborList(nlocal, q, rcut, rlist, update_nlist)
452	>	call checkNeighborList(nlocal, q, listSkin, update_nlist)
453		!! if_mpi_gather_stuff_for_prepair
454		!! do_prepair_loop_if_needed
455		!! if_mpi_scatter_stuff_from_prepair
456		!! if_mpi_gather_stuff_from_prepair_to_main_loop
457	<	else
458	<	!! See if we need to update neighbor lists
459	<	call checkNeighborList(nlocal, q, rcut, rlist, update_nlist)
457	>
458	>	!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>>
459	>	#ifdef IS_MPI
460	>
461	>	if (update_nlist) then
462	>
463	>	!! save current configuration, construct neighbor list,
464	>	!! and calculate forces
465	>	call saveNeighborList(nlocal, q)
466	>
467	>	neighborListSize = size(list)
468	>	nlist = 0
469	>
470	>	do i = 1, nrow
471	>	point(i) = nlist + 1
472	>
473	>	prepair_inner: do j = 1, ncol
474	>
475	>	if (skipThisPair(i,j)) cycle prepair_inner
476	>
477	>	call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
478	>
479	>	if (rijsq < rlistsq) then
480	>
481	>	nlist = nlist + 1
482	>
483	>	if (nlist > neighborListSize) then
484	>	call expandNeighborList(nlocal, listerror)
485	>	if (listerror /= 0) then
486	>	error = -1
487	>	write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
488	>	return
489	>	end if
490	>	neighborListSize = size(list)
491	>	endif
492	>
493	>	list(nlist) = j
494	>	call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local)
495	>	endif
496	>	enddo prepair_inner
497	>	enddo
498	>
499	>	point(nrow + 1) = nlist + 1
500	>
501	>	else !! (of update_check)
502	>
503	>	! use the list to find the neighbors
504	>	do i = 1, nrow
505	>	JBEG = POINT(i)
506	>	JEND = POINT(i+1) - 1
507	>	! check thiat molecule i has neighbors
508	>	if (jbeg .le. jend) then
509	>
510	>	do jnab = jbeg, jend
511	>	j = list(jnab)
512	>
513	>	call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
514	>	call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
515	>	u_l, A, f, t, pot_local)
516	>
517	>	enddo
518	>	endif
519	>	enddo
520		endif
521
522	<	#ifdef IS_MPI
522	>	#else
523
524		if (update_nlist) then
525
526	+	! save current configuration, contruct neighbor list,
527	+	! and calculate forces
528	+	call saveNeighborList(natoms, q)
529	+
530	+	neighborListSize = size(list)
531	+
532	+	nlist = 0
533	+
534	+	do i = 1, natoms-1
535	+	point(i) = nlist + 1
536	+
537	+	prepair_inner: do j = i+1, natoms
538	+
539	+	if (skipThisPair(i,j)) cycle prepair_inner
540	+
541	+	call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
542	+
543	+
544	+	if (rijsq < rlistsq) then
545	+
546	+
547	+	nlist = nlist + 1
548	+
549	+	if (nlist > neighborListSize) then
550	+	call expandNeighborList(natoms, listerror)
551	+	if (listerror /= 0) then
552	+	error = -1
553	+	write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
554	+	return
555	+	end if
556	+	neighborListSize = size(list)
557	+	endif
558	+
559	+	list(nlist) = j
560	+
561	+	call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
562	+	u_l, A, f, t, pot)
563	+
564	+	endif
565	+	enddo prepair_inner
566	+	enddo
567	+
568	+	point(natoms) = nlist + 1
569	+
570	+	else !! (update)
571	+
572	+	! use the list to find the neighbors
573	+	do i = 1, natoms-1
574	+	JBEG = POINT(i)
575	+	JEND = POINT(i+1) - 1
576	+	! check thiat molecule i has neighbors
577	+	if (jbeg .le. jend) then
578	+
579	+	do jnab = jbeg, jend
580	+	j = list(jnab)
581	+
582	+	call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
583	+	call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
584	+	u_l, A, f, t, pot)
585	+
586	+	enddo
587	+	endif
588	+	enddo
589	+	endif
590	+	#endif
591	+	!! Do rest of preforce calculations
592	+	!! do necessary preforce calculations
593	+	call do_preforce(nlocal,pot)
594	+	! we have already updated the neighbor list set it to false...
595	+	update_nlist = .false.
596	+	else
597	+	!! See if we need to update neighbor lists for non pre-pair
598	+	call checkNeighborList(nlocal, q, listSkin, update_nlist)
599	+	endif
600	+
601	+
602	+
603	+
604	+
605	+	!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>>
606	+
607	+
608	+
609	+
610	+
611	+	#ifdef IS_MPI
612	+
613	+	if (update_nlist) then
614		!! save current configuration, construct neighbor list,
615		!! and calculate forces
616		call saveNeighborList(nlocal, q)
#	Line 260 \| Line 619 \| contains
619		nlist = 0
620
621		do i = 1, nrow
622	+
623		point(i) = nlist + 1
624
625		inner: do j = 1, ncol
#	Line 268 \| Line 628 \| contains
628
629		call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
630
631	<	if (rijsq < rlistsq) then
631	>	if (rijsq < rlistsq) then
632
633		nlist = nlist + 1
634
#	Line 284 \| Line 644 \| contains
644
645		list(nlist) = j
646
647	<	if (rijsq < rcutsq) then
648	<	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
649	<	u_l, A, f, t, pot_local)
290	<	endif
647	>	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
648	>	u_l, A, f, t, pot_local)
649	>
650		endif
651		enddo inner
652		enddo
#	Line 318 \| Line 677 \| contains
677		#else
678
679		if (update_nlist) then
680	<
680	>
681		! save current configuration, contruct neighbor list,
682		! and calculate forces
683		call saveNeighborList(natoms, q)
#	Line 337 \| Line 696 \| contains
696		call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
697
698
699	<	if (rijsq < rlistsq) then
699	>	if (rijsq < rlistsq) then
700
701		nlist = nlist + 1
702
#	Line 353 \| Line 712 \| contains
712
713		list(nlist) = j
714
715	<	if (rijsq < rcutsq) then
357	<	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
715	>	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
716		u_l, A, f, t, pot)
717	<	endif
717	>
718		endif
719		enddo inner
720		enddo
#	Line 387 \| Line 745 \| contains
745		#endif
746
747		! phew, done with main loop.
748	<
748	>
749	>	!! Do timing
750	>	#ifdef PROFILE
751	>	call cpu_time(forceTimeFinal)
752	>	forceTime = forceTime + forceTimeFinal - forceTimeInitial
753	>	#endif
754	>
755	>
756		#ifdef IS_MPI
757		!!distribute forces
758
#	Line 403 \| Line 768 \| contains
768		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
769		end do
770
771	<	if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
771	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
772		t_temp = 0.0_dp
773		call scatter(t_Row,t_temp,plan_row3d)
774		do i = 1,nlocal
#	Line 437 \| Line 802 \| contains
802		endif
803		#endif
804
805	<	if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then
805	>	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
806
807	<	if (FF_uses_RF .and. SimUsesRF()) then
808	<
807	>	if (FF_uses_RF .and. SIM_uses_RF) then
808	>
809		#ifdef IS_MPI
810		call scatter(rf_Row,rf,plan_row3d)
811		call scatter(rf_Col,rf_Temp,plan_col3d)
#	Line 449 \| Line 814 \| contains
814		end do
815		#endif
816
817	<	do i = 1, getNlocal()
817	>	do i = 1, nLocal
818
819		rfpot = 0.0_DP
820		#ifdef IS_MPI
#	Line 457 \| Line 822 \| contains
822		#else
823		me_i = atid(i)
824		#endif
825	<	call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
826	<	if ( is_DP_i ) then
827	<	call getElementProperty(atypes, me_i, "dipole_moment", mu_i)
825	>
826	>	if (PropertyMap(me_i)%is_DP) then
827	>
828	>	mu_i = PropertyMap(me_i)%dipole_moment
829	>
830		!! The reaction field needs to include a self contribution
831		!! to the field:
832	<	call accumulate_self_rf(i, mu_i, u_l)
832	>	call accumulate_self_rf(i, mu_i, u_l)
833		!! Get the reaction field contribution to the
834		!! potential and torques:
835		call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
#	Line 499 \| Line 866 \| contains
866		tau = tau_Temp
867		virial = virial_Temp
868		endif
869	<
869	>
870		#endif
871
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		r = sqrt(rijsq)
892
528	–
529	–
893		#ifdef IS_MPI
894		if (tagRow(i) .eq. tagColumn(j)) then
895		write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
896		endif
534	–
897		me_i = atid_row(i)
898		me_j = atid_col(j)
537	–
899		#else
539	–
900		me_i = atid(i)
901		me_j = atid(j)
542	–
902		#endif
903	<
904	<	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)
548	<
549	<	if ( is_LJ_i .and. is_LJ_j ) &
550	<	call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
551	<	endif
552	<
553	<	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)
903	>
904	>	if (FF_uses_LJ .and. SIM_uses_LJ) then
905
906	<	if ( is_DP_i .and. is_DP_j ) then
907	<
906	>	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
907	>	call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
908	>	endif
909	>
910	>	endif
911	>
912	>	if (FF_uses_charges .and. SIM_uses_charges) then
913	>
914	>	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
915	>	call do_charge_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
916	>	endif
917	>
918	>	endif
919	>
920	>	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
921	>
922	>	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
923		call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, &
924		do_pot, do_stress)
925	<	if (FF_uses_RF .and. SimUsesRF()) then
925	>	if (FF_uses_RF .and. SIM_uses_RF) then
926		call accumulate_rf(i, j, r, u_l)
927		call rf_correct_forces(i, j, d, r, u_l, f, do_stress)
928	<	endif
565	<
928	>	endif
929		endif
930	+
931		endif
932
933	<	if (FF_uses_Sticky .and. SimUsesSticky()) then
933	>	if (FF_uses_Sticky .and. SIM_uses_sticky) then
934
935	<	call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i)
572	<	call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j)
573	<
574	<	if ( is_Sticky_i .and. is_Sticky_j ) then
935	>	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
936		call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, &
937		do_pot, do_stress)
938		endif
939	+
940		endif
941
942
943	<	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)
943	>	if (FF_uses_GB .and. SIM_uses_GB) then
944
945	<	if ( is_GB_i .and. is_GB_j ) then
945	>	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
946		call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, &
947		do_pot, do_stress)
948		endif
949	+
950		endif
951	<
951	>
952	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
953	>
954	>	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
955	>	call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
956	>	endif
957	>
958	>	endif
959	>
960		end subroutine do_pair
961	+
962	+
963	+
964	+	subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
965	+	real( kind = dp ) :: pot
966	+	real( kind = dp ), dimension(3,nLocal) :: u_l
967	+	real (kind=dp), dimension(9,nLocal) :: A
968	+	real (kind=dp), dimension(3,nLocal) :: f
969	+	real (kind=dp), dimension(3,nLocal) :: t
970	+
971	+	logical, intent(inout) :: do_pot, do_stress
972	+	integer, intent(in) :: i, j
973	+	real ( kind = dp ), intent(inout) :: rijsq
974	+	real ( kind = dp ) :: r
975	+	real ( kind = dp ), intent(inout) :: d(3)
976	+
977	+	logical :: is_EAM_i, is_EAM_j
978	+
979	+	integer :: me_i, me_j
980	+
981	+	r = sqrt(rijsq)
982	+
983	+
984	+	#ifdef IS_MPI
985	+	if (tagRow(i) .eq. tagColumn(j)) then
986	+	write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
987	+	endif
988	+
989	+	me_i = atid_row(i)
990	+	me_j = atid_col(j)
991	+
992	+	#else
993	+
994	+	me_i = atid(i)
995	+	me_j = atid(j)
996	+
997	+	#endif
998	+
999	+	if (FF_uses_EAM .and. SIM_uses_EAM) then
1000
1001	+	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1002	+	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1003
1004	+	endif
1005	+
1006	+	end subroutine do_prepair
1007	+
1008	+
1009	+
1010	+
1011	+	subroutine do_preforce(nlocal,pot)
1012	+	integer :: nlocal
1013	+	real( kind = dp ) :: pot
1014	+
1015	+	if (FF_uses_EAM .and. SIM_uses_EAM) then
1016	+	call calc_EAM_preforce_Frho(nlocal,pot)
1017	+	endif
1018	+
1019	+
1020	+	end subroutine do_preforce
1021	+
1022	+
1023		subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1024
1025		real (kind = dp), dimension(3) :: q_i
#	Line 603 \| Line 1031 \| contains
1031		d(1:3) = q_j(1:3) - q_i(1:3)
1032
1033		! Wrap back into periodic box if necessary
1034	<	if ( SimUsesPBC() ) then
1034	>	if ( SIM_uses_PBC ) then
1035
1036		if( .not.boxIsOrthorhombic ) then
1037		! calc the scaled coordinates.
1038
1039	<	scaled = matmul(d, HmatInv)
1039	>	scaled = matmul(HmatInv, d)
1040
1041		! wrap the scaled coordinates
1042
1043	<	do i = 1, 3
1044	<	scaled(i) = scaled(i) - anint(scaled(i))
617	<	enddo
1043	>	scaled = scaled - anint(scaled)
1044	>
1045
1046		! calc the wrapped real coordinates from the wrapped scaled
1047		! coordinates
1048
1049	<	d = matmul(scaled,Hmat)
1049	>	d = matmul(Hmat,scaled)
1050
1051		else
1052		! calc the scaled coordinates.
#	Line 644 \| Line 1071 \| contains
1071
1072		end subroutine get_interatomic_vector
1073
647	–	subroutine check_initialization(error)
648	–	integer, intent(out) :: error
649	–
650	–	error = 0
651	–	! Make sure we are properly initialized.
652	–	if (.not. do_forces_initialized) then
653	–	error = -1
654	–	return
655	–	endif
656	–
657	–	#ifdef IS_MPI
658	–	if (.not. isMPISimSet()) then
659	–	write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
660	–	error = -1
661	–	return
662	–	endif
663	–	#endif
664	–
665	–	return
666	–	end subroutine check_initialization
667	–
668	–
1074		subroutine zero_work_arrays()
1075
1076		#ifdef IS_MPI
#	Line 697 \| Line 1102 \| contains
1102
1103		#endif
1104
1105	+
1106	+	if (FF_uses_EAM .and. SIM_uses_EAM) then
1107	+	call clean_EAM()
1108	+	endif
1109	+
1110	+
1111	+
1112	+
1113	+
1114		rf = 0.0_dp
1115		tau_Temp = 0.0_dp
1116		virial_Temp = 0.0_dp
#	Line 809 \| Line 1223 \| end module do_Forces
1223		doesit = FF_uses_RF
1224		end function FF_RequiresPostpairCalc
1225
1226	+	#ifdef PROFILE
1227	+	function getforcetime() result(totalforcetime)
1228	+	real(kind=dp) :: totalforcetime
1229	+	totalforcetime = forcetime
1230	+	end function getforcetime
1231	+	#endif
1232	+
1233	+	!! This cleans componets of force arrays belonging only to fortran
1234	+
1235		end module do_Forces

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Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents): Revision 571 by gezelter, Tue Jul 1 22:39:53 2003 UTC vs. Revision 1113 by tim, Thu Apr 15 16:18:26 2004 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 571 by gezelter, Tue Jul 1 22:39:53 2003 UTC vs.
Revision 1113 by tim, Thu Apr 15 16:18:26 2004 UTC