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Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2268 by gezelter, Fri Jul 29 19:38:27 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.9 2005-01-12 22:40:37 gezelter Exp $, $Date: 2005-01-12 22:40:37 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $
48	>	!! @version $Id: doForces.F90,v 1.26 2005-07-29 19:38:27 gezelter Exp $, $Date: 2005-07-29 19:38:27 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $
49
50
51		module doForces
#	Line 57 | Line 57 | module doForces
57		use neighborLists
58		use lj
59		use sticky
60	<	use dipole_dipole
61	<	use charge_charge
60	>	use electrostatic_module
61		use reaction_field
62		use gb_pair
63		use shapes
#	Line 74 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
77
78		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
79		INTEGER, PARAMETER:: PAIR_LOOP    = 2
#	Line 81 | Line 81 | module doForces
81		logical, save :: haveRlist = .false.
82		logical, save :: haveNeighborList = .false.
83		logical, save :: haveSIMvariables = .false.
84	–	logical, save :: havePropertyMap = .false.
84		logical, save :: haveSaneForceField = .false.
85	<
85	>	logical, save :: haveInteractionMap = .false.
86	>
87		logical, save :: FF_uses_DirectionalAtoms
88		logical, save :: FF_uses_LennardJones
89	<	logical, save :: FF_uses_Electrostatic
90	<	logical, save :: FF_uses_charges
91	<	logical, save :: FF_uses_dipoles
92	<	logical, save :: FF_uses_sticky
89	>	logical, save :: FF_uses_Electrostatics
90	>	logical, save :: FF_uses_Charges
91	>	logical, save :: FF_uses_Dipoles
92	>	logical, save :: FF_uses_Quadrupoles
93	>	logical, save :: FF_uses_Sticky
94	>	logical, save :: FF_uses_StickyPower
95		logical, save :: FF_uses_GayBerne
96		logical, save :: FF_uses_EAM
97		logical, save :: FF_uses_Shapes
#	Line 101 | Line 103 | module doForces
103		logical, save :: SIM_uses_Electrostatics
104		logical, save :: SIM_uses_Charges
105		logical, save :: SIM_uses_Dipoles
106	+	logical, save :: SIM_uses_Quadrupoles
107		logical, save :: SIM_uses_Sticky
108	+	logical, save :: SIM_uses_StickyPower
109		logical, save :: SIM_uses_GayBerne
110		logical, save :: SIM_uses_EAM
111		logical, save :: SIM_uses_Shapes
#	Line 112 | Line 116 | module doForces
116		logical, save :: SIM_uses_PBC
117		logical, save :: SIM_uses_molecular_cutoffs
118
119	<	real(kind=dp), save :: rlist, rlistsq
119	>	!!!GO AWAY---------
120	>	!!!!!real(kind=dp), save :: rlist, rlistsq
121
122		public :: init_FF
123		public :: do_force_loop
124	<	public :: setRlistDF
124	>	!  public :: setRlistDF
125	>	!public :: addInteraction
126	>	!public :: setInteractionHash
127	>	!public :: getInteractionHash
128	>	public :: createInteractionMap
129	>	public :: createRcuts
130
131		#ifdef PROFILE
132		public :: getforcetime
#	Line 125 | Line 135 | module doForces
135		integer :: nLoops
136		#endif
137
138	<	type :: Properties
139	<	logical :: is_Directional   = .false.
140	<	logical :: is_LennardJones  = .false.
141	<	logical :: is_Electrostatic = .false.
142	<	logical :: is_Charge        = .false.
143	<	logical :: is_Dipole        = .false.
144	<	logical :: is_Sticky        = .false.
145	<	logical :: is_GayBerne      = .false.
146	<	logical :: is_EAM           = .false.
137	<	logical :: is_Shape         = .false.
138	<	logical :: is_FLARB         = .false.
139	<	end type Properties
138	>	type, public :: Interaction
139	>	integer :: InteractionHash
140	>	real(kind=dp) :: rCut = 0.0_dp
141	>	real(kind=dp) :: rCutSq = 0.0_dp
142	>	real(kind=dp) :: rListSq = 0.0_dp
143	>	end type Interaction
144	>
145	>	type(Interaction), dimension(:,:),allocatable :: InteractionMap
146	>
147
148	<	type(Properties), dimension(:),allocatable :: PropertyMap
142	<
148	>
149		contains
150
151	<	subroutine setRlistDF( this_rlist )
152	<
147	<	real(kind=dp) :: this_rlist
148	<
149	<	rlist = this_rlist
150	<	rlistsq = rlist * rlist
151	<
152	<	haveRlist = .true.
153	<
154	<	end subroutine setRlistDF
155	<
156	<	subroutine createPropertyMap(status)
151	>
152	>	subroutine createInteractionMap(status)
153		integer :: nAtypes
154	<	integer :: status
154	>	integer, intent(out) :: status
155		integer :: i
156	<	logical :: thisProperty
157	<	real (kind=DP) :: thisDPproperty
156	>	integer :: j
157	>	integer :: ihash
158	>	real(kind=dp) :: myRcut
159	>	!! Test Types
160	>	logical :: i_is_LJ
161	>	logical :: i_is_Elect
162	>	logical :: i_is_Sticky
163	>	logical :: i_is_StickyP
164	>	logical :: i_is_GB
165	>	logical :: i_is_EAM
166	>	logical :: i_is_Shape
167	>	logical :: j_is_LJ
168	>	logical :: j_is_Elect
169	>	logical :: j_is_Sticky
170	>	logical :: j_is_StickyP
171	>	logical :: j_is_GB
172	>	logical :: j_is_EAM
173	>	logical :: j_is_Shape
174	>
175	>	status = 0
176
177	<	status = 0
178	<
177	>	if (.not. associated(atypes)) then
178	>	call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
179	>	status = -1
180	>	return
181	>	endif
182	>
183		nAtypes = getSize(atypes)
184	<
184	>
185		if (nAtypes == 0) then
186		status = -1
187		return
188		end if
171	–
172	–	if (.not. allocated(PropertyMap)) then
173	–	allocate(PropertyMap(nAtypes))
174	–	endif
189
190	+	if (.not. allocated(InteractionMap)) then
191	+	allocate(InteractionMap(nAtypes,nAtypes))
192	+	endif
193	+
194		do i = 1, nAtypes
195	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
196	<	PropertyMap(i)%is_Directional = thisProperty
195	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
196	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
197	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
198	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
199	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
200	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
201	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
202
203	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
181	<	PropertyMap(i)%is_LennardJones = thisProperty
182	<
183	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
184	<	PropertyMap(i)%is_Electrostatic = thisProperty
203	>	do j = i, nAtypes
204
205	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
206	<	PropertyMap(i)%is_Charge = thisProperty
188	<
189	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
190	<	PropertyMap(i)%is_Dipole = thisProperty
205	>	iHash = 0
206	>	myRcut = 0.0_dp
207
208	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
209	<	PropertyMap(i)%is_Sticky = thisProperty
208	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
209	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
210	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
211	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
212	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
213	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
214	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
215
216	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
217	<	PropertyMap(i)%is_GayBerne = thisProperty
216	>	if (i_is_LJ .and. j_is_LJ) then
217	>	iHash = ior(iHash, LJ_PAIR)
218	>	endif
219	>
220	>	if (i_is_Elect .and. j_is_Elect) then
221	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
222	>	endif
223	>
224	>	if (i_is_Sticky .and. j_is_Sticky) then
225	>	iHash = ior(iHash, STICKY_PAIR)
226	>	endif
227
228	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
229	<	PropertyMap(i)%is_EAM = thisProperty
228	>	if (i_is_StickyP .and. j_is_StickyP) then
229	>	iHash = ior(iHash, STICKYPOWER_PAIR)
230	>	endif
231
232	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
233	<	PropertyMap(i)%is_Shape = thisProperty
232	>	if (i_is_EAM .and. j_is_EAM) then
233	>	iHash = ior(iHash, EAM_PAIR)
234	>	endif
235
236	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
237	<	PropertyMap(i)%is_FLARB = thisProperty
236	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
237	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
238	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
239	>
240	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
241	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
242	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
243	>
244	>
245	>	InteractionMap(i,j)%InteractionHash = iHash
246	>	InteractionMap(j,i)%InteractionHash = iHash
247	>
248	>	end do
249	>
250		end do
251
252	<	havePropertyMap = .true.
252	>	haveInteractionMap = .true.
253	>	end subroutine createInteractionMap
254
255	<	end subroutine createPropertyMap
255	>	! Query each potential and return the cutoff for that potential. We
256	>	! build the neighbor list based on the largest cutoff value for that
257	>	! atype. Each potential can decide whether to calculate the force for
258	>	! that atype based upon it's own cutoff.
259	>
260	>	subroutine createRcuts(defaultRcut, defaultSkinThickness, stat)
261
262	+	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
263	+	integer :: iMap
264	+	integer :: map_i,map_j
265	+	real(kind=dp) :: thisRCut = 0.0_dp
266	+	real(kind=dp) :: actualCutoff = 0.0_dp
267	+	integer, intent(out) :: stat
268	+	integer :: nAtypes
269	+	integer :: myStatus
270	+
271	+	stat = 0
272	+	if (.not. haveInteractionMap) then
273	+
274	+	call createInteractionMap(myStatus)
275	+
276	+	if (myStatus .ne. 0) then
277	+	write(default_error, *) 'createInteractionMap failed in doForces!'
278	+	stat = -1
279	+	return
280	+	endif
281	+	endif
282	+
283	+	nAtypes = getSize(atypes)
284	+	!! If we pass a default rcut, set all atypes to that cutoff distance
285	+	if(present(defaultRList)) then
286	+	InteractionMap(:,:)%rCut = defaultRCut
287	+	InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
288	+	InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
289	+	haveRlist = .true.
290	+	return
291	+	end if
292	+
293	+	do map_i = 1,nAtypes
294	+	do map_j = map_i,nAtypes
295	+	iMap = InteractionMap(map_i, map_j)%InteractionHash
296	+
297	+	if ( iand(iMap, LJ_PAIR).ne.0 ) then
298	+	! thisRCut = getLJCutOff(map_i,map_j)
299	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
300	+	endif
301	+
302	+	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
303	+	! thisRCut = getElectrostaticCutOff(map_i,map_j)
304	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
305	+	endif
306	+
307	+	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
308	+	! thisRCut = getStickyCutOff(map_i,map_j)
309	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
310	+	endif
311	+
312	+	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
313	+	! thisRCut = getStickyPowerCutOff(map_i,map_j)
314	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
315	+	endif
316	+
317	+	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
318	+	! thisRCut = getGayberneCutOff(map_i,map_j)
319	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
320	+	endif
321	+
322	+	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
323	+	!              thisRCut = getGaybrneLJCutOff(map_i,map_j)
324	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
325	+	endif
326	+
327	+	if ( iand(iMap, EAM_PAIR).ne.0 ) then
328	+	!              thisRCut = getEAMCutOff(map_i,map_j)
329	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
330	+	endif
331	+
332	+	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
333	+	!              thisRCut = getShapeCutOff(map_i,map_j)
334	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
335	+	endif
336	+
337	+	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
338	+	!              thisRCut = getShapeLJCutOff(map_i,map_j)
339	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
340	+	endif
341	+	InteractionMap(map_i, map_j)%rCut = actualCutoff
342	+	InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
343	+	InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
344	+
345	+	InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
346	+	InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
347	+	InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
348	+	end do
349	+	end do
350	+	! now the groups
351	+
352	+
353	+
354	+	haveRlist = .true.
355	+	end subroutine createRcuts
356	+
357	+
358	+	!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
359	+	!!$  subroutine setRlistDF( this_rlist )
360	+	!!$
361	+	!!$   real(kind=dp) :: this_rlist
362	+	!!$
363	+	!!$    rlist = this_rlist
364	+	!!$    rlistsq = rlist * rlist
365	+	!!$
366	+	!!$    haveRlist = .true.
367	+	!!$
368	+	!!$  end subroutine setRlistDF
369	+
370	+
371		subroutine setSimVariables()
372		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
373		SIM_uses_LennardJones = SimUsesLennardJones()
#	Line 216 | Line 375 | contains
375		SIM_uses_Charges = SimUsesCharges()
376		SIM_uses_Dipoles = SimUsesDipoles()
377		SIM_uses_Sticky = SimUsesSticky()
378	+	SIM_uses_StickyPower = SimUsesStickyPower()
379		SIM_uses_GayBerne = SimUsesGayBerne()
380		SIM_uses_EAM = SimUsesEAM()
381		SIM_uses_Shapes = SimUsesShapes()
#	Line 236 | Line 396 | contains
396		integer :: myStatus
397
398		error = 0
239	–
240	–	if (.not. havePropertyMap) then
399
400	<	myStatus = 0
401	<
402	<	call createPropertyMap(myStatus)
403	<
400	>	if (.not. haveInteractionMap) then
401	>
402	>	myStatus = 0
403	>	call createInteractionMap(myStatus)
404	>
405		if (myStatus .ne. 0) then
406	<	write(default_error, *) 'createPropertyMap failed in doForces!'
406	>	write(default_error, *) 'createInteractionMap failed in doForces!'
407		error = -1
408		return
409		endif
#	Line 281 | Line 440 | contains
440		#endif
441		return
442		end subroutine doReadyCheck
284	–
443
444	+
445		subroutine init_FF(use_RF_c, thisStat)
446
447		logical, intent(in) :: use_RF_c
#	Line 297 | Line 456 | contains
456
457		!! Fortran's version of a cast:
458		FF_uses_RF = use_RF_c
459	<
459	>
460		!! init_FF is called *after* all of the atom types have been
461		!! defined in atype_module using the new_atype subroutine.
462		!!
463		!! this will scan through the known atypes and figure out what
464		!! interactions are used by the force field.
465	<
465	>
466		FF_uses_DirectionalAtoms = .false.
467		FF_uses_LennardJones = .false.
468	<	FF_uses_Electrostatic = .false.
468	>	FF_uses_Electrostatics = .false.
469		FF_uses_Charges = .false.
470		FF_uses_Dipoles = .false.
471		FF_uses_Sticky = .false.
472	+	FF_uses_StickyPower = .false.
473		FF_uses_GayBerne = .false.
474		FF_uses_EAM = .false.
475		FF_uses_Shapes = .false.
476		FF_uses_FLARB = .false.
477	<
477	>
478		call getMatchingElementList(atypes, "is_Directional", .true., &
479		nMatches, MatchList)
480		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
#	Line 322 | Line 482 | contains
482		call getMatchingElementList(atypes, "is_LennardJones", .true., &
483		nMatches, MatchList)
484		if (nMatches .gt. 0) FF_uses_LennardJones = .true.
485	<
485	>
486		call getMatchingElementList(atypes, "is_Electrostatic", .true., &
487		nMatches, MatchList)
488		if (nMatches .gt. 0) then
489	<	FF_uses_Electrostatic = .true.
489	>	FF_uses_Electrostatics = .true.
490		endif
491
492		call getMatchingElementList(atypes, "is_Charge", .true., &
493		nMatches, MatchList)
494		if (nMatches .gt. 0) then
495	<	FF_uses_charges = .true.
496	<	FF_uses_electrostatic = .true.
495	>	FF_uses_Charges = .true.
496	>	FF_uses_Electrostatics = .true.
497		endif
498	<
498	>
499		call getMatchingElementList(atypes, "is_Dipole", .true., &
500		nMatches, MatchList)
501		if (nMatches .gt. 0) then
502	<	FF_uses_dipoles = .true.
503	<	FF_uses_electrostatic = .true.
502	>	FF_uses_Dipoles = .true.
503	>	FF_uses_Electrostatics = .true.
504		FF_uses_DirectionalAtoms = .true.
505		endif
506	<
506	>
507	>	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
508	>	nMatches, MatchList)
509	>	if (nMatches .gt. 0) then
510	>	FF_uses_Quadrupoles = .true.
511	>	FF_uses_Electrostatics = .true.
512	>	FF_uses_DirectionalAtoms = .true.
513	>	endif
514	>
515		call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
516		MatchList)
517		if (nMatches .gt. 0) then
518		FF_uses_Sticky = .true.
519		FF_uses_DirectionalAtoms = .true.
520		endif
521	+
522	+	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
523	+	MatchList)
524	+	if (nMatches .gt. 0) then
525	+	FF_uses_StickyPower = .true.
526	+	FF_uses_DirectionalAtoms = .true.
527	+	endif
528
529		call getMatchingElementList(atypes, "is_GayBerne", .true., &
530		nMatches, MatchList)
#	Line 357 | Line 532 | contains
532		FF_uses_GayBerne = .true.
533		FF_uses_DirectionalAtoms = .true.
534		endif
535	<
535	>
536		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
537		if (nMatches .gt. 0) FF_uses_EAM = .true.
538	<
538	>
539		call getMatchingElementList(atypes, "is_Shape", .true., &
540		nMatches, MatchList)
541		if (nMatches .gt. 0) then
#	Line 374 | Line 549 | contains
549
550		!! Assume sanity (for the sake of argument)
551		haveSaneForceField = .true.
552	<
552	>
553		!! check to make sure the FF_uses_RF setting makes sense
554	<
554	>
555		if (FF_uses_dipoles) then
556		if (FF_uses_RF) then
557		dielect = getDielect()
#	Line 389 | Line 564 | contains
564		haveSaneForceField = .false.
565		return
566		endif
567	<	endif
567	>	endif
568
569		!sticky module does not contain check_sticky_FF anymore
570		!if (FF_uses_sticky) then
#	Line 402 | Line 577 | contains
577		!endif
578
579		if (FF_uses_EAM) then
580	<	call init_EAM_FF(my_status)
580	>	call init_EAM_FF(my_status)
581		if (my_status /= 0) then
582		write(default_error, *) "init_EAM_FF returned a bad status"
583		thisStat = -1
#	Line 422 | Line 597 | contains
597
598		if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
599		endif
600	<
600	>
601		if (.not. haveNeighborList) then
602		!! Create neighbor lists
603		call expandNeighborList(nLocal, my_status)
#	Line 432 | Line 607 | contains
607		return
608		endif
609		haveNeighborList = .true.
610	<	endif
611	<
610	>	endif
611	>
612		end subroutine init_FF
438	–
613
614	+
615		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
616		!------------------------------------------------------------->
617		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 486 | Line 661 | contains
661		integer :: localError
662		integer :: propPack_i, propPack_j
663		integer :: loopStart, loopEnd, loop
664	<
664	>	integer :: iMap
665		real(kind=dp) :: listSkin = 1.0
666	<
666	>
667		!! initialize local variables
668	<
668	>
669		#ifdef IS_MPI
670		pot_local = 0.0_dp
671		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 500 | Line 675 | contains
675		#else
676		natoms = nlocal
677		#endif
678	<
678	>
679		call doReadyCheck(localError)
680		if ( localError .ne. 0 ) then
681		call handleError("do_force_loop", "Not Initialized")
#	Line 508 | Line 683 | contains
683		return
684		end if
685		call zero_work_arrays()
686	<
686	>
687		do_pot = do_pot_c
688		do_stress = do_stress_c
689	<
689	>
690		! Gather all information needed by all force loops:
691	<
691	>
692		#ifdef IS_MPI
693	<
693	>
694		call gather(q, q_Row, plan_atom_row_3d)
695		call gather(q, q_Col, plan_atom_col_3d)
696
697		call gather(q_group, q_group_Row, plan_group_row_3d)
698		call gather(q_group, q_group_Col, plan_group_col_3d)
699	<
699	>
700		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
701		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
702		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
703	<
703	>
704		call gather(A, A_Row, plan_atom_row_rotation)
705		call gather(A, A_Col, plan_atom_col_rotation)
706		endif
707	<
707	>
708		#endif
709	<
709	>
710		!! Begin force loop timing:
711		#ifdef PROFILE
712		call cpu_time(forceTimeInitial)
713		nloops = nloops + 1
714		#endif
715	<
715	>
716		loopEnd = PAIR_LOOP
717		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
718		loopStart = PREPAIR_LOOP
#	Line 552 | Line 727 | contains
727		if (loop .eq. loopStart) then
728		#ifdef IS_MPI
729		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
730	<	update_nlist)
730	>	update_nlist)
731		#else
732		call checkNeighborList(nGroups, q_group, listSkin, &
733	<	update_nlist)
733	>	update_nlist)
734		#endif
735		endif
736	<
736	>
737		if (update_nlist) then
738		!! save current configuration and construct neighbor list
739		#ifdef IS_MPI
#	Line 569 | Line 744 | contains
744		neighborListSize = size(list)
745		nlist = 0
746		endif
747	<
747	>
748		istart = 1
749		#ifdef IS_MPI
750		iend = nGroupsInRow
#	Line 578 | Line 753 | contains
753		#endif
754		outer: do i = istart, iend
755
756	<	if (update_nlist) point(i) = nlist + 1
757	<
756	>	#ifdef IS_MPI
757	>	me_i = atid_row(i)
758	>	#else
759	>	me_i = atid(i)
760	>	#endif
761	>
762	>	if (update_nlist) point(i) = nlist + 1
763	>
764		n_in_i = groupStartRow(i+1) - groupStartRow(i)
765	<
765	>
766		if (update_nlist) then
767		#ifdef IS_MPI
768		jstart = 1
#	Line 596 | Line 777 | contains
777		! make sure group i has neighbors
778		if (jstart .gt. jend) cycle outer
779		endif
780	<
780	>
781		do jnab = jstart, jend
782		if (update_nlist) then
783		j = jnab
#	Line 605 | Line 786 | contains
786		endif
787
788		#ifdef IS_MPI
789	+	me_j = atid_col(j)
790		call get_interatomic_vector(q_group_Row(:,i), &
791		q_group_Col(:,j), d_grp, rgrpsq)
792		#else
793	+	me_j = atid(j)
794		call get_interatomic_vector(q_group(:,i), &
795		q_group(:,j), d_grp, rgrpsq)
796		#endif
797
798	<	if (rgrpsq < rlistsq) then
798	>	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
799		if (update_nlist) then
800		nlist = nlist + 1
801	<
801	>
802		if (nlist > neighborListSize) then
803		#ifdef IS_MPI
804		call expandNeighborList(nGroupsInRow, listerror)
#	Line 629 | Line 812 | contains
812		end if
813		neighborListSize = size(list)
814		endif
815	<
815	>
816		list(nlist) = j
817		endif
818	<
818	>
819		if (loop .eq. PAIR_LOOP) then
820		vij = 0.0d0
821		fij(1:3) = 0.0d0
822		endif
823	<
823	>
824		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
825		in_switching_region)
826	<
826	>
827		n_in_j = groupStartCol(j+1) - groupStartCol(j)
828	<
828	>
829		do ia = groupStartRow(i), groupStartRow(i+1)-1
830	<
830	>
831		atom1 = groupListRow(ia)
832	<
832	>
833		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
834	<
834	>
835		atom2 = groupListCol(jb)
836	<
836	>
837		if (skipThisPair(atom1, atom2)) cycle inner
838
839		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 692 | Line 875 | contains
875		endif
876		enddo inner
877		enddo
878	<
878	>
879		if (loop .eq. PAIR_LOOP) then
880		if (in_switching_region) then
881		swderiv = vij*dswdr/rgrp
882		fij(1) = fij(1) + swderiv*d_grp(1)
883		fij(2) = fij(2) + swderiv*d_grp(2)
884		fij(3) = fij(3) + swderiv*d_grp(3)
885	<
885	>
886		do ia=groupStartRow(i), groupStartRow(i+1)-1
887		atom1=groupListRow(ia)
888		mf = mfactRow(atom1)
#	Line 713 | Line 896 | contains
896		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
897		#endif
898		enddo
899	<
899	>
900		do jb=groupStartCol(j), groupStartCol(j+1)-1
901		atom2=groupListCol(jb)
902		mf = mfactCol(atom2)
#	Line 728 | Line 911 | contains
911		#endif
912		enddo
913		endif
914	<
914	>
915		if (do_stress) call add_stress_tensor(d_grp, fij)
916		endif
917		end if
918		enddo
919		enddo outer
920	<
920	>
921		if (update_nlist) then
922		#ifdef IS_MPI
923		point(nGroupsInRow + 1) = nlist + 1
#	Line 748 | Line 931 | contains
931		update_nlist = .false.
932		endif
933		endif
934	<
934	>
935		if (loop .eq. PREPAIR_LOOP) then
936		call do_preforce(nlocal, pot)
937		endif
938	<
938	>
939		enddo
940	<
940	>
941		!! Do timing
942		#ifdef PROFILE
943		call cpu_time(forceTimeFinal)
944		forceTime = forceTime + forceTimeFinal - forceTimeInitial
945		#endif
946	<
946	>
947		#ifdef IS_MPI
948		!!distribute forces
949	<
949	>
950		f_temp = 0.0_dp
951		call scatter(f_Row,f_temp,plan_atom_row_3d)
952		do i = 1,nlocal
953		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
954		end do
955	<
955	>
956		f_temp = 0.0_dp
957		call scatter(f_Col,f_temp,plan_atom_col_3d)
958		do i = 1,nlocal
959		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
960		end do
961	<
961	>
962		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
963		t_temp = 0.0_dp
964		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 784 | Line 967 | contains
967		end do
968		t_temp = 0.0_dp
969		call scatter(t_Col,t_temp,plan_atom_col_3d)
970	<
970	>
971		do i = 1,nlocal
972		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
973		end do
974		endif
975	<
975	>
976		if (do_pot) then
977		! scatter/gather pot_row into the members of my column
978		call scatter(pot_Row, pot_Temp, plan_atom_row)
979	<
979	>
980		! scatter/gather pot_local into all other procs
981		! add resultant to get total pot
982		do i = 1, nlocal
983		pot_local = pot_local + pot_Temp(i)
984		enddo
985	<
985	>
986		pot_Temp = 0.0_DP
987	<
987	>
988		call scatter(pot_Col, pot_Temp, plan_atom_col)
989		do i = 1, nlocal
990		pot_local = pot_local + pot_Temp(i)
991		enddo
992	<
992	>
993		endif
994		#endif
995	<
995	>
996		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
997	<
997	>
998		if (FF_uses_RF .and. SIM_uses_RF) then
999	<
999	>
1000		#ifdef IS_MPI
1001		call scatter(rf_Row,rf,plan_atom_row_3d)
1002		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 821 | Line 1004 | contains
1004		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1005		end do
1006		#endif
1007	<
1007	>
1008		do i = 1, nLocal
1009	<
1009	>
1010		rfpot = 0.0_DP
1011		#ifdef IS_MPI
1012		me_i = atid_row(i)
1013		#else
1014		me_i = atid(i)
1015		#endif
1016	+	iMap = InteractionMap(me_i, me_j)%InteractionHash
1017
1018	<	if (PropertyMap(me_i)%is_Dipole) then
1019	<
1018	>	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1019	>
1020		mu_i = getDipoleMoment(me_i)
1021	<
1021	>
1022		!! The reaction field needs to include a self contribution
1023		!! to the field:
1024		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 845 | Line 1029 | contains
1029		pot_local = pot_local + rfpot
1030		#else
1031		pot = pot + rfpot
1032	<
1032	>
1033		#endif
1034	<	endif
1034	>	endif
1035		enddo
1036		endif
1037		endif
1038	<
1039	<
1038	>
1039	>
1040		#ifdef IS_MPI
1041	<
1041	>
1042		if (do_pot) then
1043		pot = pot + pot_local
1044		!! we assume the c code will do the allreduce to get the total potential
1045		!! we could do it right here if we needed to...
1046		endif
1047	<
1047	>
1048		if (do_stress) then
1049		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1050		mpi_comm_world,mpi_err)
1051		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1052		mpi_comm_world,mpi_err)
1053		endif
1054	<
1054	>
1055		#else
1056	<
1056	>
1057		if (do_stress) then
1058		tau = tau_Temp
1059		virial = virial_Temp
1060		endif
1061	<
1061	>
1062		#endif
1063	<
1063	>
1064		end subroutine do_force_loop
1065	<
1065	>
1066		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1067		eFrame, A, f, t, pot, vpair, fpair)
1068
#	Line 895 | Line 1079 | contains
1079		real ( kind = dp ), intent(inout) :: rijsq
1080		real ( kind = dp )                :: r
1081		real ( kind = dp ), intent(inout) :: d(3)
1082	+	real ( kind = dp ) :: ebalance
1083		integer :: me_i, me_j
1084
1085	+	integer :: iMap
1086	+
1087		r = sqrt(rijsq)
1088		vpair = 0.0d0
1089		fpair(1:3) = 0.0d0
#	Line 909 | Line 1096 | contains
1096		me_j = atid(j)
1097		#endif
1098
1099	<	!    write(*,*) i, j, me_i, me_j
913	<
914	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
915	<
916	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
917	<	PropertyMap(me_j)%is_LennardJones ) then
918	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
919	<	endif
920	<
921	<	endif
922	<
923	<	if (FF_uses_charges .and. SIM_uses_charges) then
924	<
925	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
926	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
927	<	pot, f, do_pot)
928	<	endif
929	<
930	<	endif
931	<
932	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
933	<
934	<	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
935	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
936	<	pot, eFrame, f, t, do_pot)
937	<	if (FF_uses_RF .and. SIM_uses_RF) then
938	<	call accumulate_rf(i, j, r, eFrame, sw)
939	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
940	<	endif
941	<	endif
1099	>	iMap = InteractionMap(me_i, me_j)%InteractionHash
1100
1101	+	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1102	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1103		endif
1104
1105	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1105	>	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1106	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1107	>	pot, eFrame, f, t, do_pot)
1108
1109	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1110	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1111	<	pot, A, f, t, do_pot)
1109	>	if (FF_uses_RF .and. SIM_uses_RF) then
1110	>
1111	>	! CHECK ME (RF needs to know about all electrostatic types)
1112	>	call accumulate_rf(i, j, r, eFrame, sw)
1113	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1114		endif
1115	<
1115	>
1116		endif
1117
1118	+	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1119	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1120	+	pot, A, f, t, do_pot)
1121	+	endif
1122
1123	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1124	<
1125	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
958	<	PropertyMap(me_j)%is_GayBerne) then
959	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	<	pot, A, f, t, do_pot)
961	<	endif
962	<
1123	>	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1124	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1125	>	pot, A, f, t, do_pot)
1126		endif
1127	+
1128	+	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1129	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1130	+	pot, A, f, t, do_pot)
1131	+	endif
1132
1133	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1134	<
1135	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
968	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
969	<	do_pot)
970	<	endif
971	<
1133	>	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1134	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1135	>	!           pot, A, f, t, do_pot)
1136		endif
1137
1138	<
1139	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1138	>	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1139	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1140	>	do_pot)
1141	>	endif
1142
1143	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1144	<	if ( PropertyMap(me_i)%is_Shape .and. &
1145	<	PropertyMap(me_j)%is_Shape ) then
980	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
981	<	pot, A, f, t, do_pot)
982	<	endif
983	<
1143	>	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1144	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1145	>	pot, A, f, t, do_pot)
1146		endif
1147	+
1148	+	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1149	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1150	+	pot, A, f, t, do_pot)
1151	+	endif
1152
1153		end subroutine do_pair
1154
1155		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1156		do_pot, do_stress, eFrame, A, f, t, pot)
1157
1158	<	real( kind = dp ) :: pot, sw
1159	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1160	<	real (kind=dp), dimension(9,nLocal) :: A
1161	<	real (kind=dp), dimension(3,nLocal) :: f
1162	<	real (kind=dp), dimension(3,nLocal) :: t
996	<
997	<	logical, intent(inout) :: do_pot, do_stress
998	<	integer, intent(in) :: i, j
999	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1000	<	real ( kind = dp )                :: r, rc
1001	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1002	<
1003	<	logical :: is_EAM_i, is_EAM_j
1004	<
1005	<	integer :: me_i, me_j
1006	<
1158	>	real( kind = dp ) :: pot, sw
1159	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1160	>	real (kind=dp), dimension(9,nLocal) :: A
1161	>	real (kind=dp), dimension(3,nLocal) :: f
1162	>	real (kind=dp), dimension(3,nLocal) :: t
1163
1164	<	r = sqrt(rijsq)
1165	<	if (SIM_uses_molecular_cutoffs) then
1166	<	rc = sqrt(rcijsq)
1167	<	else
1168	<	rc = r
1013	<	endif
1014	<
1164	>	logical, intent(inout) :: do_pot, do_stress
1165	>	integer, intent(in) :: i, j
1166	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1167	>	real ( kind = dp )                :: r, rc
1168	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1169
1170	+	integer :: me_i, me_j, iMap
1171	+
1172		#ifdef IS_MPI
1173	<	me_i = atid_row(i)
1174	<	me_j = atid_col(j)
1173	>	me_i = atid_row(i)
1174	>	me_j = atid_col(j)
1175		#else
1176	<	me_i = atid(i)
1177	<	me_j = atid(j)
1176	>	me_i = atid(i)
1177	>	me_j = atid(j)
1178		#endif
1023	–
1024	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
1025	–
1026	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1027	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1028	–
1029	–	endif
1030	–
1031	–	end subroutine do_prepair
1032	–
1033	–
1034	–	subroutine do_preforce(nlocal,pot)
1035	–	integer :: nlocal
1036	–	real( kind = dp ) :: pot
1037	–
1038	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
1039	–	call calc_EAM_preforce_Frho(nlocal,pot)
1040	–	endif
1041	–
1042	–
1043	–	end subroutine do_preforce
1044	–
1045	–
1046	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1047	–
1048	–	real (kind = dp), dimension(3) :: q_i
1049	–	real (kind = dp), dimension(3) :: q_j
1050	–	real ( kind = dp ), intent(out) :: r_sq
1051	–	real( kind = dp ) :: d(3), scaled(3)
1052	–	integer i
1053	–
1054	–	d(1:3) = q_j(1:3) - q_i(1:3)
1055	–
1056	–	! Wrap back into periodic box if necessary
1057	–	if ( SIM_uses_PBC ) then
1058	–
1059	–	if( .not.boxIsOrthorhombic ) then
1060	–	! calc the scaled coordinates.
1061	–
1062	–	scaled = matmul(HmatInv, d)
1063	–
1064	–	! wrap the scaled coordinates
1065	–
1066	–	scaled = scaled  - anint(scaled)
1067	–
1068	–
1069	–	! calc the wrapped real coordinates from the wrapped scaled
1070	–	! coordinates
1071	–
1072	–	d = matmul(Hmat,scaled)
1073	–
1074	–	else
1075	–	! calc the scaled coordinates.
1076	–
1077	–	do i = 1, 3
1078	–	scaled(i) = d(i) * HmatInv(i,i)
1079	–
1080	–	! wrap the scaled coordinates
1081	–
1082	–	scaled(i) = scaled(i) - anint(scaled(i))
1083	–
1084	–	! calc the wrapped real coordinates from the wrapped scaled
1085	–	! coordinates
1086	–
1087	–	d(i) = scaled(i)*Hmat(i,i)
1088	–	enddo
1089	–	endif
1090	–
1091	–	endif
1092	–
1093	–	r_sq = dot_product(d,d)
1094	–
1095	–	end subroutine get_interatomic_vector
1096	–
1097	–	subroutine zero_work_arrays()
1098	–
1099	–	#ifdef IS_MPI
1100	–
1101	–	q_Row = 0.0_dp
1102	–	q_Col = 0.0_dp
1179
1180	<	q_group_Row = 0.0_dp
1181	<	q_group_Col = 0.0_dp
1182	<
1183	<	eFrame_Row = 0.0_dp
1184	<	eFrame_Col = 0.0_dp
1185	<
1186	<	A_Row = 0.0_dp
1187	<	A_Col = 0.0_dp
1188	<
1189	<	f_Row = 0.0_dp
1190	<	f_Col = 0.0_dp
1191	<	f_Temp = 0.0_dp
1192	<
1193	<	t_Row = 0.0_dp
1194	<	t_Col = 0.0_dp
1195	<	t_Temp = 0.0_dp
1196	<
1197	<	pot_Row = 0.0_dp
1198	<	pot_Col = 0.0_dp
1199	<	pot_Temp = 0.0_dp
1200	<
1201	<	rf_Row = 0.0_dp
1202	<	rf_Col = 0.0_dp
1203	<	rf_Temp = 0.0_dp
1204	<
1205	<	#endif
1206	<
1207	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1208	<	call clean_EAM()
1209	<	endif
1210	<
1211	<	rf = 0.0_dp
1212	<	tau_Temp = 0.0_dp
1213	<	virial_Temp = 0.0_dp
1214	<	end subroutine zero_work_arrays
1215	<
1216	<	function skipThisPair(atom1, atom2) result(skip_it)
1217	<	integer, intent(in) :: atom1
1218	<	integer, intent(in), optional :: atom2
1219	<	logical :: skip_it
1220	<	integer :: unique_id_1, unique_id_2
1221	<	integer :: me_i,me_j
1222	<	integer :: i
1223	<
1224	<	skip_it = .false.
1225	<
1226	<	!! there are a number of reasons to skip a pair or a particle
1227	<	!! mostly we do this to exclude atoms who are involved in short
1228	<	!! range interactions (bonds, bends, torsions), but we also need
1229	<	!! to exclude some overcounted interactions that result from
1230	<	!! the parallel decomposition
1231	<
1180	>	iMap = InteractionMap(me_i, me_j)%InteractionHash
1181	>
1182	>	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1183	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1184	>	endif
1185	>
1186	>	end subroutine do_prepair
1187	>
1188	>
1189	>	subroutine do_preforce(nlocal,pot)
1190	>	integer :: nlocal
1191	>	real( kind = dp ) :: pot
1192	>
1193	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1194	>	call calc_EAM_preforce_Frho(nlocal,pot)
1195	>	endif
1196	>
1197	>
1198	>	end subroutine do_preforce
1199	>
1200	>
1201	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1202	>
1203	>	real (kind = dp), dimension(3) :: q_i
1204	>	real (kind = dp), dimension(3) :: q_j
1205	>	real ( kind = dp ), intent(out) :: r_sq
1206	>	real( kind = dp ) :: d(3), scaled(3)
1207	>	integer i
1208	>
1209	>	d(1:3) = q_j(1:3) - q_i(1:3)
1210	>
1211	>	! Wrap back into periodic box if necessary
1212	>	if ( SIM_uses_PBC ) then
1213	>
1214	>	if( .not.boxIsOrthorhombic ) then
1215	>	! calc the scaled coordinates.
1216	>
1217	>	scaled = matmul(HmatInv, d)
1218	>
1219	>	! wrap the scaled coordinates
1220	>
1221	>	scaled = scaled  - anint(scaled)
1222	>
1223	>
1224	>	! calc the wrapped real coordinates from the wrapped scaled
1225	>	! coordinates
1226	>
1227	>	d = matmul(Hmat,scaled)
1228	>
1229	>	else
1230	>	! calc the scaled coordinates.
1231	>
1232	>	do i = 1, 3
1233	>	scaled(i) = d(i) * HmatInv(i,i)
1234	>
1235	>	! wrap the scaled coordinates
1236	>
1237	>	scaled(i) = scaled(i) - anint(scaled(i))
1238	>
1239	>	! calc the wrapped real coordinates from the wrapped scaled
1240	>	! coordinates
1241	>
1242	>	d(i) = scaled(i)*Hmat(i,i)
1243	>	enddo
1244	>	endif
1245	>
1246	>	endif
1247	>
1248	>	r_sq = dot_product(d,d)
1249	>
1250	>	end subroutine get_interatomic_vector
1251	>
1252	>	subroutine zero_work_arrays()
1253	>
1254		#ifdef IS_MPI
1255	<	!! in MPI, we have to look up the unique IDs for each atom
1256	<	unique_id_1 = AtomRowToGlobal(atom1)
1257	<	#else
1258	<	!! in the normal loop, the atom numbers are unique
1259	<	unique_id_1 = atom1
1260	<	#endif
1261	<
1262	<	!! We were called with only one atom, so just check the global exclude
1263	<	!! list for this atom
1264	<	if (.not. present(atom2)) then
1265	<	do i = 1, nExcludes_global
1266	<	if (excludesGlobal(i) == unique_id_1) then
1267	<	skip_it = .true.
1268	<	return
1269	<	end if
1270	<	end do
1271	<	return
1272	<	end if
1273	<
1274	<	#ifdef IS_MPI
1275	<	unique_id_2 = AtomColToGlobal(atom2)
1276	<	#else
1277	<	unique_id_2 = atom2
1278	<	#endif
1279	<
1255	>
1256	>	q_Row = 0.0_dp
1257	>	q_Col = 0.0_dp
1258	>
1259	>	q_group_Row = 0.0_dp
1260	>	q_group_Col = 0.0_dp
1261	>
1262	>	eFrame_Row = 0.0_dp
1263	>	eFrame_Col = 0.0_dp
1264	>
1265	>	A_Row = 0.0_dp
1266	>	A_Col = 0.0_dp
1267	>
1268	>	f_Row = 0.0_dp
1269	>	f_Col = 0.0_dp
1270	>	f_Temp = 0.0_dp
1271	>
1272	>	t_Row = 0.0_dp
1273	>	t_Col = 0.0_dp
1274	>	t_Temp = 0.0_dp
1275	>
1276	>	pot_Row = 0.0_dp
1277	>	pot_Col = 0.0_dp
1278	>	pot_Temp = 0.0_dp
1279	>
1280	>	rf_Row = 0.0_dp
1281	>	rf_Col = 0.0_dp
1282	>	rf_Temp = 0.0_dp
1283	>
1284	>	#endif
1285	>
1286	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1287	>	call clean_EAM()
1288	>	endif
1289	>
1290	>	rf = 0.0_dp
1291	>	tau_Temp = 0.0_dp
1292	>	virial_Temp = 0.0_dp
1293	>	end subroutine zero_work_arrays
1294	>
1295	>	function skipThisPair(atom1, atom2) result(skip_it)
1296	>	integer, intent(in) :: atom1
1297	>	integer, intent(in), optional :: atom2
1298	>	logical :: skip_it
1299	>	integer :: unique_id_1, unique_id_2
1300	>	integer :: me_i,me_j
1301	>	integer :: i
1302	>
1303	>	skip_it = .false.
1304	>
1305	>	!! there are a number of reasons to skip a pair or a particle
1306	>	!! mostly we do this to exclude atoms who are involved in short
1307	>	!! range interactions (bonds, bends, torsions), but we also need
1308	>	!! to exclude some overcounted interactions that result from
1309	>	!! the parallel decomposition
1310	>
1311		#ifdef IS_MPI
1312	<	!! this situation should only arise in MPI simulations
1313	<	if (unique_id_1 == unique_id_2) then
1314	<	skip_it = .true.
1315	<	return
1316	<	end if
1188	<
1189	<	!! this prevents us from doing the pair on multiple processors
1190	<	if (unique_id_1 < unique_id_2) then
1191	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1192	<	skip_it = .true.
1193	<	return
1194	<	endif
1195	<	else
1196	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1197	<	skip_it = .true.
1198	<	return
1199	<	endif
1200	<	endif
1312	>	!! in MPI, we have to look up the unique IDs for each atom
1313	>	unique_id_1 = AtomRowToGlobal(atom1)
1314	>	#else
1315	>	!! in the normal loop, the atom numbers are unique
1316	>	unique_id_1 = atom1
1317		#endif
1318	<
1319	<	!! the rest of these situations can happen in all simulations:
1320	<	do i = 1, nExcludes_global
1321	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1322	<	(excludesGlobal(i) == unique_id_2)) then
1323	<	skip_it = .true.
1324	<	return
1325	<	endif
1326	<	enddo
1327	<
1328	<	do i = 1, nSkipsForAtom(atom1)
1329	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1330	<	skip_it = .true.
1331	<	return
1332	<	endif
1333	<	end do
1334	<
1335	<	return
1336	<	end function skipThisPair
1337	<
1338	<	function FF_UsesDirectionalAtoms() result(doesit)
1339	<	logical :: doesit
1340	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1341	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1342	<	end function FF_UsesDirectionalAtoms
1343	<
1344	<	function FF_RequiresPrepairCalc() result(doesit)
1345	<	logical :: doesit
1346	<	doesit = FF_uses_EAM
1347	<	end function FF_RequiresPrepairCalc
1348	<
1349	<	function FF_RequiresPostpairCalc() result(doesit)
1350	<	logical :: doesit
1351	<	doesit = FF_uses_RF
1352	<	end function FF_RequiresPostpairCalc
1353	<
1318	>
1319	>	!! We were called with only one atom, so just check the global exclude
1320	>	!! list for this atom
1321	>	if (.not. present(atom2)) then
1322	>	do i = 1, nExcludes_global
1323	>	if (excludesGlobal(i) == unique_id_1) then
1324	>	skip_it = .true.
1325	>	return
1326	>	end if
1327	>	end do
1328	>	return
1329	>	end if
1330	>
1331	>	#ifdef IS_MPI
1332	>	unique_id_2 = AtomColToGlobal(atom2)
1333	>	#else
1334	>	unique_id_2 = atom2
1335	>	#endif
1336	>
1337	>	#ifdef IS_MPI
1338	>	!! this situation should only arise in MPI simulations
1339	>	if (unique_id_1 == unique_id_2) then
1340	>	skip_it = .true.
1341	>	return
1342	>	end if
1343	>
1344	>	!! this prevents us from doing the pair on multiple processors
1345	>	if (unique_id_1 < unique_id_2) then
1346	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1347	>	skip_it = .true.
1348	>	return
1349	>	endif
1350	>	else
1351	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1352	>	skip_it = .true.
1353	>	return
1354	>	endif
1355	>	endif
1356	>	#endif
1357	>
1358	>	!! the rest of these situations can happen in all simulations:
1359	>	do i = 1, nExcludes_global
1360	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1361	>	(excludesGlobal(i) == unique_id_2)) then
1362	>	skip_it = .true.
1363	>	return
1364	>	endif
1365	>	enddo
1366	>
1367	>	do i = 1, nSkipsForAtom(atom1)
1368	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1369	>	skip_it = .true.
1370	>	return
1371	>	endif
1372	>	end do
1373	>
1374	>	return
1375	>	end function skipThisPair
1376	>
1377	>	function FF_UsesDirectionalAtoms() result(doesit)
1378	>	logical :: doesit
1379	>	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1380	>	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1381	>	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1382	>	end function FF_UsesDirectionalAtoms
1383	>
1384	>	function FF_RequiresPrepairCalc() result(doesit)
1385	>	logical :: doesit
1386	>	doesit = FF_uses_EAM
1387	>	end function FF_RequiresPrepairCalc
1388	>
1389	>	function FF_RequiresPostpairCalc() result(doesit)
1390	>	logical :: doesit
1391	>	doesit = FF_uses_RF
1392	>	end function FF_RequiresPostpairCalc
1393	>
1394		#ifdef PROFILE
1395	<	function getforcetime() result(totalforcetime)
1396	<	real(kind=dp) :: totalforcetime
1397	<	totalforcetime = forcetime
1398	<	end function getforcetime
1395	>	function getforcetime() result(totalforcetime)
1396	>	real(kind=dp) :: totalforcetime
1397	>	totalforcetime = forcetime
1398	>	end function getforcetime
1399		#endif
1244	–
1245	–	!! This cleans componets of force arrays belonging only to fortran
1400
1401	<	subroutine add_stress_tensor(dpair, fpair)
1248	<
1249	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1250	<
1251	<	! because the d vector is the rj - ri vector, and
1252	<	! because fx, fy, fz are the force on atom i, we need a
1253	<	! negative sign here:
1254	<
1255	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1256	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1257	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1258	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1259	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1260	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1261	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1262	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1263	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1264	<
1265	<	virial_Temp = virial_Temp + &
1266	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1267	<
1268	<	end subroutine add_stress_tensor
1269	<
1270	<	end module doForces
1401	>	!! This cleans componets of force arrays belonging only to fortran
1402
1403	<	!! Interfaces for C programs to module....
1403	>	subroutine add_stress_tensor(dpair, fpair)
1404
1405	<	subroutine initFortranFF(use_RF_c, thisStat)
1275	<	use doForces, ONLY: init_FF
1276	<	logical, intent(in) :: use_RF_c
1405	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1406
1407	<	integer, intent(out) :: thisStat
1408	<	call init_FF(use_RF_c, thisStat)
1407	>	! because the d vector is the rj - ri vector, and
1408	>	! because fx, fy, fz are the force on atom i, we need a
1409	>	! negative sign here:
1410
1411	<	end subroutine initFortranFF
1411	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1412	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1413	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1414	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1415	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1416	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1417	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1418	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1419	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1420
1421	<	subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, &
1422	<	do_pot_c, do_stress_c, error)
1285	<
1286	<	use definitions, ONLY: dp
1287	<	use simulation
1288	<	use doForces, ONLY: do_force_loop
1289	<	!! Position array provided by C, dimensioned by getNlocal
1290	<	real ( kind = dp ), dimension(3, nLocal) :: q
1291	<	!! molecular center-of-mass position array
1292	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1293	<	!! Rotation Matrix for each long range particle in simulation.
1294	<	real( kind = dp), dimension(9, nLocal) :: A
1295	<	!! Unit vectors for dipoles (lab frame)
1296	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1297	<	!! Force array provided by C, dimensioned by getNlocal
1298	<	real ( kind = dp ), dimension(3,nLocal) :: f
1299	<	!! Torsion array provided by C, dimensioned by getNlocal
1300	<	real( kind = dp ), dimension(3,nLocal) :: t
1421	>	virial_Temp = virial_Temp + &
1422	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1423
1424	<	!! Stress Tensor
1425	<	real( kind = dp), dimension(9) :: tau
1426	<	real ( kind = dp ) :: pot
1305	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1306	<	integer :: error
1307	<
1308	<	call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
1309	<	do_pot_c, do_stress_c, error)
1310	<
1311	<	end subroutine doForceloop
1424	>	end subroutine add_stress_tensor
1425	>
1426	>	end module doForces

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