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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1948 by gezelter, Fri Jan 14 20:31:16 2005 UTC vs.
Revision 2270 by gezelter, Tue Aug 9 22:33:37 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.10 2005-01-14 20:31:12 gezelter Exp $, $Date: 2005-01-14 20:31:12 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $
48	>	!! @version $Id: doForces.F90,v 1.28 2005-08-09 22:33:37 gezelter Exp $, $Date: 2005-08-09 22:33:37 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $
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
80
81	–	logical, save :: haveRlist = .false.
81		logical, save :: haveNeighborList = .false.
82		logical, save :: haveSIMvariables = .false.
84	–	logical, save :: havePropertyMap = .false.
83		logical, save :: haveSaneForceField = .false.
84	<
84	>	logical, save :: haveInteractionHash = .false.
85	>	logical, save :: haveGtypeCutoffMap = .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
88	>	logical, save :: FF_uses_Dipoles
89		logical, save :: FF_uses_GayBerne
90		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
91		logical, save :: FF_uses_RF
92
93		logical, save :: SIM_uses_DirectionalAtoms
100	–	logical, save :: SIM_uses_LennardJones
101	–	logical, save :: SIM_uses_Electrostatics
102	–	logical, save :: SIM_uses_Charges
103	–	logical, save :: SIM_uses_Dipoles
104	–	logical, save :: SIM_uses_Sticky
105	–	logical, save :: SIM_uses_GayBerne
94		logical, save :: SIM_uses_EAM
107	–	logical, save :: SIM_uses_Shapes
108	–	logical, save :: SIM_uses_FLARB
95		logical, save :: SIM_uses_RF
96		logical, save :: SIM_requires_postpair_calc
97		logical, save :: SIM_requires_prepair_calc
98		logical, save :: SIM_uses_PBC
113	–	logical, save :: SIM_uses_molecular_cutoffs
99
115	–	real(kind=dp), save :: rlist, rlistsq
116	–
100		public :: init_FF
101		public :: do_force_loop
102	<	public :: setRlistDF
102	>	public :: createInteractionHash
103	>	public :: createGtypeCutoffMap
104
105		#ifdef PROFILE
106		public :: getforcetime
#	Line 124 | Line 108 | module doForces
108		real :: forceTimeInitial, forceTimeFinal
109		integer :: nLoops
110		#endif
111	<
112	<	type :: Properties
113	<	logical :: is_Directional   = .false.
114	<	logical :: is_LennardJones  = .false.
115	<	logical :: is_Electrostatic = .false.
116	<	logical :: is_Charge        = .false.
117	<	logical :: is_Dipole        = .false.
118	<	logical :: is_Sticky        = .false.
119	<	logical :: is_GayBerne      = .false.
120	<	logical :: is_EAM           = .false.
121	<	logical :: is_Shape         = .false.
122	<	logical :: is_FLARB         = .false.
123	<	end type Properties
124	<
125	<	type(Properties), dimension(:),allocatable :: PropertyMap
142	<
111	>
112	>	!! Variables for cutoff mapping and interaction mapping
113	>	! Bit hash to determine pair-pair interactions.
114	>	integer, dimension(:,:), allocatable :: InteractionHash
115	>	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
116	>	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
117	>	integer, dimension(:), allocatable :: groupToGtype
118	>	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
119	>	type ::gtypeCutoffs
120	>	real(kind=dp) :: rcut
121	>	real(kind=dp) :: rcutsq
122	>	real(kind=dp) :: rlistsq
123	>	end type gtypeCutoffs
124	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
125	>
126		contains
127
128	<	subroutine setRlistDF( this_rlist )
146	<
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)
128	>	subroutine createInteractionHash(status)
129		integer :: nAtypes
130	<	integer :: status
130	>	integer, intent(out) :: status
131		integer :: i
132	<	logical :: thisProperty
133	<	real (kind=DP) :: thisDPproperty
132	>	integer :: j
133	>	integer :: iHash
134	>	!! Test Types
135	>	logical :: i_is_LJ
136	>	logical :: i_is_Elect
137	>	logical :: i_is_Sticky
138	>	logical :: i_is_StickyP
139	>	logical :: i_is_GB
140	>	logical :: i_is_EAM
141	>	logical :: i_is_Shape
142	>	logical :: j_is_LJ
143	>	logical :: j_is_Elect
144	>	logical :: j_is_Sticky
145	>	logical :: j_is_StickyP
146	>	logical :: j_is_GB
147	>	logical :: j_is_EAM
148	>	logical :: j_is_Shape
149	>
150	>	status = 0
151
152	<	status = 0
153	<
152	>	if (.not. associated(atypes)) then
153	>	call handleError("atype", "atypes was not present before call of createInteractionHash!")
154	>	status = -1
155	>	return
156	>	endif
157	>
158		nAtypes = getSize(atypes)
159	<
159	>
160		if (nAtypes == 0) then
161		status = -1
162		return
163		end if
164	<
165	<	if (.not. allocated(PropertyMap)) then
166	<	allocate(PropertyMap(nAtypes))
164	>
165	>	if (.not. allocated(InteractionHash)) then
166	>	allocate(InteractionHash(nAtypes,nAtypes))
167		endif
168
169	+	if (.not. allocated(atypeMaxCutoff)) then
170	+	allocate(atypeMaxCutoff(nAtypes))
171	+	endif
172	+
173		do i = 1, nAtypes
174	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
175	<	PropertyMap(i)%is_Directional = thisProperty
174	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
175	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
176	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
177	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
178	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
179	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
180	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
181
182	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
183	<	PropertyMap(i)%is_LennardJones = thisProperty
184	<
185	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
184	<	PropertyMap(i)%is_Electrostatic = thisProperty
182	>	if (i_is_LJ) then
183	>	thisCut = getDefaultLJCutoff(i)
184	>	if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut
185	>	endif
186
186	–	call getElementProperty(atypes, i, "is_Charge", thisProperty)
187	–	PropertyMap(i)%is_Charge = thisProperty
188	–
189	–	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
190	–	PropertyMap(i)%is_Dipole = thisProperty
187
192	–	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
193	–	PropertyMap(i)%is_Sticky = thisProperty
188
189	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
196	<	PropertyMap(i)%is_GayBerne = thisProperty
189	>	do j = i, nAtypes
190
191	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
192	<	PropertyMap(i)%is_EAM = thisProperty
191	>	iHash = 0
192	>	myRcut = 0.0_dp
193
194	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
195	<	PropertyMap(i)%is_Shape = thisProperty
194	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
195	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
196	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
197	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
198	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
199	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
200	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
201
202	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
203	<	PropertyMap(i)%is_FLARB = thisProperty
202	>	if (i_is_LJ .and. j_is_LJ) then
203	>	iHash = ior(iHash, LJ_PAIR)
204	>	endif
205	>
206	>	if (i_is_Elect .and. j_is_Elect) then
207	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
208	>	endif
209	>
210	>	if (i_is_Sticky .and. j_is_Sticky) then
211	>	iHash = ior(iHash, STICKY_PAIR)
212	>	endif
213	>
214	>	if (i_is_StickyP .and. j_is_StickyP) then
215	>	iHash = ior(iHash, STICKYPOWER_PAIR)
216	>	endif
217	>
218	>	if (i_is_EAM .and. j_is_EAM) then
219	>	iHash = ior(iHash, EAM_PAIR)
220	>	endif
221	>
222	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
223	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
224	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
225	>
226	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
227	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
228	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
229	>
230	>
231	>	InteractionHash(i,j) = iHash
232	>	InteractionHash(j,i) = iHash
233	>
234	>	end do
235	>
236		end do
237
238	<	havePropertyMap = .true.
238	>	haveInteractionHash = .true.
239	>	end subroutine createInteractionHash
240
241	<	end subroutine createPropertyMap
241	>	subroutine createGtypeCutoffMap(defaultRcut, defaultSkinThickness, stat)
242
243	+	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
244	+	integer, intent(out) :: stat
245	+
246	+	integer :: myStatus, nAtypes
247	+
248	+	stat = 0
249	+	if (.not. haveInteractionHash) then
250	+	call createInteractionHash(myStatus)
251	+	if (myStatus .ne. 0) then
252	+	write(default_error, *) 'createInteractionHash failed in doForces!'
253	+	stat = -1
254	+	return
255	+	endif
256	+	endif
257	+
258	+	nAtypes = getSize(atypes)
259	+
260	+	do i = 1, nAtypes
261	+
262	+	atypeMaxCutoff(i) =
263	+
264	+
265	+
266	+
267	+
268	+	haveGtypeCutoffMap = .true.
269	+	end subroutine createGtypeCutoffMap
270	+
271		subroutine setSimVariables()
272		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
214	–	SIM_uses_LennardJones = SimUsesLennardJones()
215	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
216	–	SIM_uses_Charges = SimUsesCharges()
217	–	SIM_uses_Dipoles = SimUsesDipoles()
218	–	SIM_uses_Sticky = SimUsesSticky()
219	–	SIM_uses_GayBerne = SimUsesGayBerne()
273		SIM_uses_EAM = SimUsesEAM()
221	–	SIM_uses_Shapes = SimUsesShapes()
222	–	SIM_uses_FLARB = SimUsesFLARB()
274		SIM_uses_RF = SimUsesRF()
275		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
276		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 236 | Line 287 | contains
287		integer :: myStatus
288
289		error = 0
239	–
240	–	if (.not. havePropertyMap) then
290
291	<	myStatus = 0
291	>	if (.not. haveInteractionHash) then
292	>	myStatus = 0
293	>	call createInteractionHash(myStatus)
294	>	if (myStatus .ne. 0) then
295	>	write(default_error, *) 'createInteractionHash failed in doForces!'
296	>	error = -1
297	>	return
298	>	endif
299	>	endif
300
301	<	call createPropertyMap(myStatus)
302	<
301	>	if (.not. haveGtypeCutoffMap) then
302	>	myStatus = 0
303	>	call createGtypeCutoffMap(myStatus)
304		if (myStatus .ne. 0) then
305	<	write(default_error, *) 'createPropertyMap failed in doForces!'
305	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
306		error = -1
307		return
308		endif
#	Line 281 | Line 339 | contains
339		#endif
340		return
341		end subroutine doReadyCheck
284	–
342
343	+
344		subroutine init_FF(use_RF_c, thisStat)
345
346		logical, intent(in) :: use_RF_c
#	Line 297 | Line 355 | contains
355
356		!! Fortran's version of a cast:
357		FF_uses_RF = use_RF_c
358	<
358	>
359		!! init_FF is called *after* all of the atom types have been
360		!! defined in atype_module using the new_atype subroutine.
361		!!
362		!! this will scan through the known atypes and figure out what
363		!! interactions are used by the force field.
364	<
364	>
365		FF_uses_DirectionalAtoms = .false.
308	–	FF_uses_LennardJones = .false.
309	–	FF_uses_Electrostatic = .false.
310	–	FF_uses_Charges = .false.
366		FF_uses_Dipoles = .false.
312	–	FF_uses_Sticky = .false.
367		FF_uses_GayBerne = .false.
368		FF_uses_EAM = .false.
369	<	FF_uses_Shapes = .false.
316	<	FF_uses_FLARB = .false.
317	<
369	>
370		call getMatchingElementList(atypes, "is_Directional", .true., &
371		nMatches, MatchList)
372		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
373
322	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
323	–	nMatches, MatchList)
324	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
325	–
326	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
327	–	nMatches, MatchList)
328	–	if (nMatches .gt. 0) then
329	–	FF_uses_Electrostatic = .true.
330	–	endif
331	–
332	–	call getMatchingElementList(atypes, "is_Charge", .true., &
333	–	nMatches, MatchList)
334	–	if (nMatches .gt. 0) then
335	–	FF_uses_charges = .true.
336	–	FF_uses_electrostatic = .true.
337	–	endif
338	–
374		call getMatchingElementList(atypes, "is_Dipole", .true., &
375		nMatches, MatchList)
376	<	if (nMatches .gt. 0) then
342	<	FF_uses_dipoles = .true.
343	<	FF_uses_electrostatic = .true.
344	<	FF_uses_DirectionalAtoms = .true.
345	<	endif
376	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
377
347	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
348	–	MatchList)
349	–	if (nMatches .gt. 0) then
350	–	FF_uses_Sticky = .true.
351	–	FF_uses_DirectionalAtoms = .true.
352	–	endif
353	–
378		call getMatchingElementList(atypes, "is_GayBerne", .true., &
379		nMatches, MatchList)
380	<	if (nMatches .gt. 0) then
381	<	FF_uses_GayBerne = .true.
358	<	FF_uses_DirectionalAtoms = .true.
359	<	endif
360	<
380	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
381	>
382		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
383		if (nMatches .gt. 0) FF_uses_EAM = .true.
384	<
364	<	call getMatchingElementList(atypes, "is_Shape", .true., &
365	<	nMatches, MatchList)
366	<	if (nMatches .gt. 0) then
367	<	FF_uses_Shapes = .true.
368	<	FF_uses_DirectionalAtoms = .true.
369	<	endif
384	>
385
371	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
372	–	nMatches, MatchList)
373	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
374	–
375	–	!! Assume sanity (for the sake of argument)
386		haveSaneForceField = .true.
387	<
387	>
388		!! check to make sure the FF_uses_RF setting makes sense
389	<
390	<	if (FF_uses_dipoles) then
389	>
390	>	if (FF_uses_Dipoles) then
391		if (FF_uses_RF) then
392		dielect = getDielect()
393		call initialize_rf(dielect)
#	Line 389 | Line 399 | contains
399		haveSaneForceField = .false.
400		return
401		endif
402	<	endif
402	>	endif
403
394	–	!sticky module does not contain check_sticky_FF anymore
395	–	!if (FF_uses_sticky) then
396	–	!   call check_sticky_FF(my_status)
397	–	!   if (my_status /= 0) then
398	–	!      thisStat = -1
399	–	!      haveSaneForceField = .false.
400	–	!      return
401	–	!   end if
402	–	!endif
403	–
404		if (FF_uses_EAM) then
405	<	call init_EAM_FF(my_status)
405	>	call init_EAM_FF(my_status)
406		if (my_status /= 0) then
407		write(default_error, *) "init_EAM_FF returned a bad status"
408		thisStat = -1
#	Line 420 | Line 420 | contains
420		endif
421		endif
422
423	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
424	–	endif
425	–
423		if (.not. haveNeighborList) then
424		!! Create neighbor lists
425		call expandNeighborList(nLocal, my_status)
#	Line 432 | Line 429 | contains
429		return
430		endif
431		haveNeighborList = .true.
432	<	endif
433	<
432	>	endif
433	>
434		end subroutine init_FF
438	–
435
436	+
437		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
438		!------------------------------------------------------------->
439		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 486 | Line 483 | contains
483		integer :: localError
484		integer :: propPack_i, propPack_j
485		integer :: loopStart, loopEnd, loop
486	<
486	>	integer :: iHash
487		real(kind=dp) :: listSkin = 1.0
488	<
488	>
489		!! initialize local variables
490	<
490	>
491		#ifdef IS_MPI
492		pot_local = 0.0_dp
493		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 500 | Line 497 | contains
497		#else
498		natoms = nlocal
499		#endif
500	<
500	>
501		call doReadyCheck(localError)
502		if ( localError .ne. 0 ) then
503		call handleError("do_force_loop", "Not Initialized")
#	Line 508 | Line 505 | contains
505		return
506		end if
507		call zero_work_arrays()
508	<
508	>
509		do_pot = do_pot_c
510		do_stress = do_stress_c
511	<
511	>
512		! Gather all information needed by all force loops:
513	<
513	>
514		#ifdef IS_MPI
515	<
515	>
516		call gather(q, q_Row, plan_atom_row_3d)
517		call gather(q, q_Col, plan_atom_col_3d)
518
519		call gather(q_group, q_group_Row, plan_group_row_3d)
520		call gather(q_group, q_group_Col, plan_group_col_3d)
521	<
521	>
522		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
523		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
524		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
525	<
525	>
526		call gather(A, A_Row, plan_atom_row_rotation)
527		call gather(A, A_Col, plan_atom_col_rotation)
528		endif
529	<
529	>
530		#endif
531	<
531	>
532		!! Begin force loop timing:
533		#ifdef PROFILE
534		call cpu_time(forceTimeInitial)
535		nloops = nloops + 1
536		#endif
537	<
537	>
538		loopEnd = PAIR_LOOP
539		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
540		loopStart = PREPAIR_LOOP
#	Line 552 | Line 549 | contains
549		if (loop .eq. loopStart) then
550		#ifdef IS_MPI
551		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
552	<	update_nlist)
552	>	update_nlist)
553		#else
554		call checkNeighborList(nGroups, q_group, listSkin, &
555	<	update_nlist)
555	>	update_nlist)
556		#endif
557		endif
558	<
558	>
559		if (update_nlist) then
560		!! save current configuration and construct neighbor list
561		#ifdef IS_MPI
#	Line 569 | Line 566 | contains
566		neighborListSize = size(list)
567		nlist = 0
568		endif
569	<
569	>
570		istart = 1
571		#ifdef IS_MPI
572		iend = nGroupsInRow
#	Line 578 | Line 575 | contains
575		#endif
576		outer: do i = istart, iend
577
578	+	#ifdef IS_MPI
579	+	me_i = atid_row(i)
580	+	#else
581	+	me_i = atid(i)
582	+	#endif
583	+
584		if (update_nlist) point(i) = nlist + 1
585	<
585	>
586		n_in_i = groupStartRow(i+1) - groupStartRow(i)
587	<
587	>
588		if (update_nlist) then
589		#ifdef IS_MPI
590		jstart = 1
#	Line 596 | Line 599 | contains
599		! make sure group i has neighbors
600		if (jstart .gt. jend) cycle outer
601		endif
602	<
602	>
603		do jnab = jstart, jend
604		if (update_nlist) then
605		j = jnab
#	Line 605 | Line 608 | contains
608		endif
609
610		#ifdef IS_MPI
611	+	me_j = atid_col(j)
612		call get_interatomic_vector(q_group_Row(:,i), &
613		q_group_Col(:,j), d_grp, rgrpsq)
614		#else
615	+	me_j = atid(j)
616		call get_interatomic_vector(q_group(:,i), &
617		q_group(:,j), d_grp, rgrpsq)
618		#endif
619
620	<	if (rgrpsq < rlistsq) then
620	>	if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
621		if (update_nlist) then
622		nlist = nlist + 1
623	<
623	>
624		if (nlist > neighborListSize) then
625		#ifdef IS_MPI
626		call expandNeighborList(nGroupsInRow, listerror)
#	Line 629 | Line 634 | contains
634		end if
635		neighborListSize = size(list)
636		endif
637	<
637	>
638		list(nlist) = j
639		endif
640	<
640	>
641		if (loop .eq. PAIR_LOOP) then
642		vij = 0.0d0
643		fij(1:3) = 0.0d0
644		endif
645	<
645	>
646		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
647		in_switching_region)
648	<
648	>
649		n_in_j = groupStartCol(j+1) - groupStartCol(j)
650	<
650	>
651		do ia = groupStartRow(i), groupStartRow(i+1)-1
652	<
652	>
653		atom1 = groupListRow(ia)
654	<
654	>
655		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
656	<
656	>
657		atom2 = groupListCol(jb)
658	<
658	>
659		if (skipThisPair(atom1, atom2)) cycle inner
660
661		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 692 | Line 697 | contains
697		endif
698		enddo inner
699		enddo
700	<
700	>
701		if (loop .eq. PAIR_LOOP) then
702		if (in_switching_region) then
703		swderiv = vij*dswdr/rgrp
704		fij(1) = fij(1) + swderiv*d_grp(1)
705		fij(2) = fij(2) + swderiv*d_grp(2)
706		fij(3) = fij(3) + swderiv*d_grp(3)
707	<
707	>
708		do ia=groupStartRow(i), groupStartRow(i+1)-1
709		atom1=groupListRow(ia)
710		mf = mfactRow(atom1)
#	Line 713 | Line 718 | contains
718		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
719		#endif
720		enddo
721	<
721	>
722		do jb=groupStartCol(j), groupStartCol(j+1)-1
723		atom2=groupListCol(jb)
724		mf = mfactCol(atom2)
#	Line 728 | Line 733 | contains
733		#endif
734		enddo
735		endif
736	<
736	>
737		if (do_stress) call add_stress_tensor(d_grp, fij)
738		endif
739		end if
740		enddo
741		enddo outer
742	<
742	>
743		if (update_nlist) then
744		#ifdef IS_MPI
745		point(nGroupsInRow + 1) = nlist + 1
#	Line 748 | Line 753 | contains
753		update_nlist = .false.
754		endif
755		endif
756	<
756	>
757		if (loop .eq. PREPAIR_LOOP) then
758		call do_preforce(nlocal, pot)
759		endif
760	<
760	>
761		enddo
762	<
762	>
763		!! Do timing
764		#ifdef PROFILE
765		call cpu_time(forceTimeFinal)
766		forceTime = forceTime + forceTimeFinal - forceTimeInitial
767		#endif
768	<
768	>
769		#ifdef IS_MPI
770		!!distribute forces
771	<
771	>
772		f_temp = 0.0_dp
773		call scatter(f_Row,f_temp,plan_atom_row_3d)
774		do i = 1,nlocal
775		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
776		end do
777	<
777	>
778		f_temp = 0.0_dp
779		call scatter(f_Col,f_temp,plan_atom_col_3d)
780		do i = 1,nlocal
781		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
782		end do
783	<
783	>
784		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
785		t_temp = 0.0_dp
786		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 784 | Line 789 | contains
789		end do
790		t_temp = 0.0_dp
791		call scatter(t_Col,t_temp,plan_atom_col_3d)
792	<
792	>
793		do i = 1,nlocal
794		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
795		end do
796		endif
797	<
797	>
798		if (do_pot) then
799		! scatter/gather pot_row into the members of my column
800		call scatter(pot_Row, pot_Temp, plan_atom_row)
801	<
801	>
802		! scatter/gather pot_local into all other procs
803		! add resultant to get total pot
804		do i = 1, nlocal
805		pot_local = pot_local + pot_Temp(i)
806		enddo
807	<
807	>
808		pot_Temp = 0.0_DP
809	<
809	>
810		call scatter(pot_Col, pot_Temp, plan_atom_col)
811		do i = 1, nlocal
812		pot_local = pot_local + pot_Temp(i)
813		enddo
814	<
814	>
815		endif
816		#endif
817	<
817	>
818		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
819	<
819	>
820		if (FF_uses_RF .and. SIM_uses_RF) then
821	<
821	>
822		#ifdef IS_MPI
823		call scatter(rf_Row,rf,plan_atom_row_3d)
824		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 821 | Line 826 | contains
826		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
827		end do
828		#endif
829	<
829	>
830		do i = 1, nLocal
831	<
831	>
832		rfpot = 0.0_DP
833		#ifdef IS_MPI
834		me_i = atid_row(i)
835		#else
836		me_i = atid(i)
837		#endif
838	+	iHash = InteractionHash(me_i,me_j)
839
840	<	if (PropertyMap(me_i)%is_Dipole) then
841	<
840	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
841	>
842		mu_i = getDipoleMoment(me_i)
843	<
843	>
844		!! The reaction field needs to include a self contribution
845		!! to the field:
846		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 845 | Line 851 | contains
851		pot_local = pot_local + rfpot
852		#else
853		pot = pot + rfpot
854	<
854	>
855		#endif
856	<	endif
856	>	endif
857		enddo
858		endif
859		endif
860	<
861	<
860	>
861	>
862		#ifdef IS_MPI
863	<
863	>
864		if (do_pot) then
865		pot = pot + pot_local
866		!! we assume the c code will do the allreduce to get the total potential
867		!! we could do it right here if we needed to...
868		endif
869	<
869	>
870		if (do_stress) then
871		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
872		mpi_comm_world,mpi_err)
873		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
874		mpi_comm_world,mpi_err)
875		endif
876	<
876	>
877		#else
878	<
878	>
879		if (do_stress) then
880		tau = tau_Temp
881		virial = virial_Temp
882		endif
883	<
883	>
884		#endif
885	<
885	>
886		end subroutine do_force_loop
887	<
887	>
888		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
889		eFrame, A, f, t, pot, vpair, fpair)
890
#	Line 895 | Line 901 | contains
901		real ( kind = dp ), intent(inout) :: rijsq
902		real ( kind = dp )                :: r
903		real ( kind = dp ), intent(inout) :: d(3)
904	+	real ( kind = dp ) :: ebalance
905		integer :: me_i, me_j
906
907	+	integer :: iHash
908	+
909		r = sqrt(rijsq)
910		vpair = 0.0d0
911		fpair(1:3) = 0.0d0
#	Line 909 | Line 918 | contains
918		me_j = atid(j)
919		#endif
920
921	<	!    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
921	>	iHash = InteractionHash(me_i, me_j)
922
923	+	if ( iand(iHash, LJ_PAIR).ne.0 ) then
924	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
925		endif
926
927	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
927	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
928	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
929	>	pot, eFrame, f, t, do_pot)
930
931	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
932	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
933	<	pot, A, f, t, do_pot)
931	>	if (FF_uses_RF .and. SIM_uses_RF) then
932	>
933	>	! CHECK ME (RF needs to know about all electrostatic types)
934	>	call accumulate_rf(i, j, r, eFrame, sw)
935	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
936		endif
937	<
937	>
938		endif
939
940	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
941	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
942	+	pot, A, f, t, do_pot)
943	+	endif
944
945	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
946	<
947	<	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	<
945	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
946	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
947	>	pot, A, f, t, do_pot)
948		endif
949	<
950	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
951	<
952	<	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	<
949	>
950	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
951	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
952	>	pot, A, f, t, do_pot)
953		endif
954	+
955	+	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
956	+	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
957	+	!           pot, A, f, t, do_pot)
958	+	endif
959
960	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
961	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
962	+	do_pot)
963	+	endif
964
965	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
965	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
966	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
967	>	pot, A, f, t, do_pot)
968	>	endif
969
970	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
971	<	if ( PropertyMap(me_i)%is_Shape .and. &
972	<	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	<
970	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
971	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
972	>	pot, A, f, t, do_pot)
973		endif
974
975		end subroutine do_pair
#	Line 988 | Line 977 | contains
977		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
978		do_pot, do_stress, eFrame, A, f, t, pot)
979
980	<	real( kind = dp ) :: pot, sw
981	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
982	<	real (kind=dp), dimension(9,nLocal) :: A
983	<	real (kind=dp), dimension(3,nLocal) :: f
984	<	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	<
980	>	real( kind = dp ) :: pot, sw
981	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
982	>	real (kind=dp), dimension(9,nLocal) :: A
983	>	real (kind=dp), dimension(3,nLocal) :: f
984	>	real (kind=dp), dimension(3,nLocal) :: t
985
986	<	r = sqrt(rijsq)
987	<	if (SIM_uses_molecular_cutoffs) then
988	<	rc = sqrt(rcijsq)
989	<	else
990	<	rc = r
1013	<	endif
1014	<
986	>	logical, intent(inout) :: do_pot, do_stress
987	>	integer, intent(in) :: i, j
988	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
989	>	real ( kind = dp )                :: r, rc
990	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
991
992	+	integer :: me_i, me_j, iHash
993	+
994		#ifdef IS_MPI
995	<	me_i = atid_row(i)
996	<	me_j = atid_col(j)
995	>	me_i = atid_row(i)
996	>	me_j = atid_col(j)
997		#else
998	<	me_i = atid(i)
999	<	me_j = atid(j)
998	>	me_i = atid(i)
999	>	me_j = atid(j)
1000		#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
1001
1002	<	q_group_Row = 0.0_dp
1003	<	q_group_Col = 0.0_dp
1004	<
1005	<	eFrame_Row = 0.0_dp
1006	<	eFrame_Col = 0.0_dp
1007	<
1008	<	A_Row = 0.0_dp
1009	<	A_Col = 0.0_dp
1010	<
1011	<	f_Row = 0.0_dp
1012	<	f_Col = 0.0_dp
1013	<	f_Temp = 0.0_dp
1014	<
1015	<	t_Row = 0.0_dp
1016	<	t_Col = 0.0_dp
1017	<	t_Temp = 0.0_dp
1018	<
1019	<	pot_Row = 0.0_dp
1020	<	pot_Col = 0.0_dp
1021	<	pot_Temp = 0.0_dp
1022	<
1023	<	rf_Row = 0.0_dp
1024	<	rf_Col = 0.0_dp
1025	<	rf_Temp = 0.0_dp
1026	<
1027	<	#endif
1028	<
1029	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1030	<	call clean_EAM()
1031	<	endif
1032	<
1033	<	rf = 0.0_dp
1034	<	tau_Temp = 0.0_dp
1035	<	virial_Temp = 0.0_dp
1036	<	end subroutine zero_work_arrays
1037	<
1038	<	function skipThisPair(atom1, atom2) result(skip_it)
1039	<	integer, intent(in) :: atom1
1040	<	integer, intent(in), optional :: atom2
1041	<	logical :: skip_it
1042	<	integer :: unique_id_1, unique_id_2
1043	<	integer :: me_i,me_j
1044	<	integer :: i
1045	<
1046	<	skip_it = .false.
1047	<
1048	<	!! there are a number of reasons to skip a pair or a particle
1049	<	!! mostly we do this to exclude atoms who are involved in short
1050	<	!! range interactions (bonds, bends, torsions), but we also need
1051	<	!! to exclude some overcounted interactions that result from
1052	<	!! the parallel decomposition
1053	<
1002	>	iHash = InteractionHash(me_i, me_j)
1003	>
1004	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1005	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1006	>	endif
1007	>
1008	>	end subroutine do_prepair
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
1026	>	real (kind = dp), dimension(3) :: q_j
1027	>	real ( kind = dp ), intent(out) :: r_sq
1028	>	real( kind = dp ) :: d(3), scaled(3)
1029	>	integer i
1030	>
1031	>	d(1:3) = q_j(1:3) - q_i(1:3)
1032	>
1033	>	! Wrap back into periodic box if necessary
1034	>	if ( SIM_uses_PBC ) then
1035	>
1036	>	if( .not.boxIsOrthorhombic ) then
1037	>	! calc the scaled coordinates.
1038	>
1039	>	scaled = matmul(HmatInv, d)
1040	>
1041	>	! wrap the scaled coordinates
1042	>
1043	>	scaled = scaled  - anint(scaled)
1044	>
1045	>
1046	>	! calc the wrapped real coordinates from the wrapped scaled
1047	>	! coordinates
1048	>
1049	>	d = matmul(Hmat,scaled)
1050	>
1051	>	else
1052	>	! calc the scaled coordinates.
1053	>
1054	>	do i = 1, 3
1055	>	scaled(i) = d(i) * HmatInv(i,i)
1056	>
1057	>	! wrap the scaled coordinates
1058	>
1059	>	scaled(i) = scaled(i) - anint(scaled(i))
1060	>
1061	>	! calc the wrapped real coordinates from the wrapped scaled
1062	>	! coordinates
1063	>
1064	>	d(i) = scaled(i)*Hmat(i,i)
1065	>	enddo
1066	>	endif
1067	>
1068	>	endif
1069	>
1070	>	r_sq = dot_product(d,d)
1071	>
1072	>	end subroutine get_interatomic_vector
1073	>
1074	>	subroutine zero_work_arrays()
1075	>
1076		#ifdef IS_MPI
1077	<	!! in MPI, we have to look up the unique IDs for each atom
1078	<	unique_id_1 = AtomRowToGlobal(atom1)
1077	>
1078	>	q_Row = 0.0_dp
1079	>	q_Col = 0.0_dp
1080	>
1081	>	q_group_Row = 0.0_dp
1082	>	q_group_Col = 0.0_dp
1083	>
1084	>	eFrame_Row = 0.0_dp
1085	>	eFrame_Col = 0.0_dp
1086	>
1087	>	A_Row = 0.0_dp
1088	>	A_Col = 0.0_dp
1089	>
1090	>	f_Row = 0.0_dp
1091	>	f_Col = 0.0_dp
1092	>	f_Temp = 0.0_dp
1093	>
1094	>	t_Row = 0.0_dp
1095	>	t_Col = 0.0_dp
1096	>	t_Temp = 0.0_dp
1097	>
1098	>	pot_Row = 0.0_dp
1099	>	pot_Col = 0.0_dp
1100	>	pot_Temp = 0.0_dp
1101	>
1102	>	rf_Row = 0.0_dp
1103	>	rf_Col = 0.0_dp
1104	>	rf_Temp = 0.0_dp
1105	>
1106	>	#endif
1107	>
1108	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1109	>	call clean_EAM()
1110	>	endif
1111	>
1112	>	rf = 0.0_dp
1113	>	tau_Temp = 0.0_dp
1114	>	virial_Temp = 0.0_dp
1115	>	end subroutine zero_work_arrays
1116	>
1117	>	function skipThisPair(atom1, atom2) result(skip_it)
1118	>	integer, intent(in) :: atom1
1119	>	integer, intent(in), optional :: atom2
1120	>	logical :: skip_it
1121	>	integer :: unique_id_1, unique_id_2
1122	>	integer :: me_i,me_j
1123	>	integer :: i
1124	>
1125	>	skip_it = .false.
1126	>
1127	>	!! there are a number of reasons to skip a pair or a particle
1128	>	!! mostly we do this to exclude atoms who are involved in short
1129	>	!! range interactions (bonds, bends, torsions), but we also need
1130	>	!! to exclude some overcounted interactions that result from
1131	>	!! the parallel decomposition
1132	>
1133	>	#ifdef IS_MPI
1134	>	!! in MPI, we have to look up the unique IDs for each atom
1135	>	unique_id_1 = AtomRowToGlobal(atom1)
1136		#else
1137	<	!! in the normal loop, the atom numbers are unique
1138	<	unique_id_1 = atom1
1137	>	!! in the normal loop, the atom numbers are unique
1138	>	unique_id_1 = atom1
1139		#endif
1140	<
1141	<	!! We were called with only one atom, so just check the global exclude
1142	<	!! list for this atom
1143	<	if (.not. present(atom2)) then
1144	<	do i = 1, nExcludes_global
1145	<	if (excludesGlobal(i) == unique_id_1) then
1146	<	skip_it = .true.
1147	<	return
1148	<	end if
1149	<	end do
1150	<	return
1151	<	end if
1152	<
1140	>
1141	>	!! We were called with only one atom, so just check the global exclude
1142	>	!! list for this atom
1143	>	if (.not. present(atom2)) then
1144	>	do i = 1, nExcludes_global
1145	>	if (excludesGlobal(i) == unique_id_1) then
1146	>	skip_it = .true.
1147	>	return
1148	>	end if
1149	>	end do
1150	>	return
1151	>	end if
1152	>
1153		#ifdef IS_MPI
1154	<	unique_id_2 = AtomColToGlobal(atom2)
1154	>	unique_id_2 = AtomColToGlobal(atom2)
1155		#else
1156	<	unique_id_2 = atom2
1156	>	unique_id_2 = atom2
1157		#endif
1158	<
1158	>
1159		#ifdef IS_MPI
1160	<	!! this situation should only arise in MPI simulations
1161	<	if (unique_id_1 == unique_id_2) then
1162	<	skip_it = .true.
1163	<	return
1164	<	end if
1165	<
1166	<	!! this prevents us from doing the pair on multiple processors
1167	<	if (unique_id_1 < unique_id_2) then
1168	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1169	<	skip_it = .true.
1170	<	return
1171	<	endif
1172	<	else
1173	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1174	<	skip_it = .true.
1175	<	return
1176	<	endif
1177	<	endif
1160	>	!! this situation should only arise in MPI simulations
1161	>	if (unique_id_1 == unique_id_2) then
1162	>	skip_it = .true.
1163	>	return
1164	>	end if
1165	>
1166	>	!! this prevents us from doing the pair on multiple processors
1167	>	if (unique_id_1 < unique_id_2) then
1168	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1169	>	skip_it = .true.
1170	>	return
1171	>	endif
1172	>	else
1173	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1174	>	skip_it = .true.
1175	>	return
1176	>	endif
1177	>	endif
1178		#endif
1179	<
1180	<	!! the rest of these situations can happen in all simulations:
1181	<	do i = 1, nExcludes_global
1182	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1183	<	(excludesGlobal(i) == unique_id_2)) then
1184	<	skip_it = .true.
1185	<	return
1186	<	endif
1187	<	enddo
1188	<
1189	<	do i = 1, nSkipsForAtom(atom1)
1190	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1191	<	skip_it = .true.
1192	<	return
1193	<	endif
1194	<	end do
1195	<
1196	<	return
1197	<	end function skipThisPair
1198	<
1199	<	function FF_UsesDirectionalAtoms() result(doesit)
1200	<	logical :: doesit
1201	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1202	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1203	<	end function FF_UsesDirectionalAtoms
1204	<
1205	<	function FF_RequiresPrepairCalc() result(doesit)
1206	<	logical :: doesit
1207	<	doesit = FF_uses_EAM
1208	<	end function FF_RequiresPrepairCalc
1209	<
1210	<	function FF_RequiresPostpairCalc() result(doesit)
1211	<	logical :: doesit
1212	<	doesit = FF_uses_RF
1213	<	end function FF_RequiresPostpairCalc
1237	<
1179	>
1180	>	!! the rest of these situations can happen in all simulations:
1181	>	do i = 1, nExcludes_global
1182	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1183	>	(excludesGlobal(i) == unique_id_2)) then
1184	>	skip_it = .true.
1185	>	return
1186	>	endif
1187	>	enddo
1188	>
1189	>	do i = 1, nSkipsForAtom(atom1)
1190	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1191	>	skip_it = .true.
1192	>	return
1193	>	endif
1194	>	end do
1195	>
1196	>	return
1197	>	end function skipThisPair
1198	>
1199	>	function FF_UsesDirectionalAtoms() result(doesit)
1200	>	logical :: doesit
1201	>	doesit = FF_uses_DirectionalAtoms
1202	>	end function FF_UsesDirectionalAtoms
1203	>
1204	>	function FF_RequiresPrepairCalc() result(doesit)
1205	>	logical :: doesit
1206	>	doesit = FF_uses_EAM
1207	>	end function FF_RequiresPrepairCalc
1208	>
1209	>	function FF_RequiresPostpairCalc() result(doesit)
1210	>	logical :: doesit
1211	>	doesit = FF_uses_RF
1212	>	end function FF_RequiresPostpairCalc
1213	>
1214		#ifdef PROFILE
1215	<	function getforcetime() result(totalforcetime)
1216	<	real(kind=dp) :: totalforcetime
1217	<	totalforcetime = forcetime
1218	<	end function getforcetime
1215	>	function getforcetime() result(totalforcetime)
1216	>	real(kind=dp) :: totalforcetime
1217	>	totalforcetime = forcetime
1218	>	end function getforcetime
1219		#endif
1244	–
1245	–	!! This cleans componets of force arrays belonging only to fortran
1220
1221	<	subroutine add_stress_tensor(dpair, fpair)
1222	<
1223	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1224	<
1225	<	! because the d vector is the rj - ri vector, and
1226	<	! because fx, fy, fz are the force on atom i, we need a
1227	<	! negative sign here:
1228	<
1229	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1230	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1231	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1232	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1233	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1234	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1235	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1236	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1237	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1238	<
1239	<	virial_Temp = virial_Temp + &
1240	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1241	<
1242	<	end subroutine add_stress_tensor
1243	<
1221	>	!! This cleans componets of force arrays belonging only to fortran
1222	>
1223	>	subroutine add_stress_tensor(dpair, fpair)
1224	>
1225	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1226	>
1227	>	! because the d vector is the rj - ri vector, and
1228	>	! because fx, fy, fz are the force on atom i, we need a
1229	>	! negative sign here:
1230	>
1231	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1232	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1233	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1234	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1235	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1236	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1237	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1238	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1239	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1240	>
1241	>	virial_Temp = virial_Temp + &
1242	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1243	>
1244	>	end subroutine add_stress_tensor
1245	>
1246		end module doForces

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