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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2085 by gezelter, Tue Mar 8 21:05:46 2005 UTC vs.
Revision 2273 by gezelter, Thu Aug 11 21:04:03 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.11 2005-03-08 21:05:46 gezelter Exp $, $Date: 2005-03-08 21:05:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $
48	>	!! @version $Id: doForces.F90,v 1.29 2005-08-11 21:04:03 gezelter Exp $, $Date: 2005-08-11 21:04:03 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $
49
50
51		module doForces
#	Line 73 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
80	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>
89		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
90		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
91		logical, save :: FF_uses_GayBerne
92		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
93		logical, save :: FF_uses_RF
94
95		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_Quadrupoles
105	–	logical, save :: SIM_uses_Sticky
106	–	logical, save :: SIM_uses_GayBerne
96		logical, save :: SIM_uses_EAM
108	–	logical, save :: SIM_uses_Shapes
109	–	logical, save :: SIM_uses_FLARB
97		logical, save :: SIM_uses_RF
98		logical, save :: SIM_requires_postpair_calc
99		logical, save :: SIM_requires_prepair_calc
100		logical, save :: SIM_uses_PBC
114	–	logical, save :: SIM_uses_molecular_cutoffs
101
116	–	real(kind=dp), save :: rlist, rlistsq
117	–
102		public :: init_FF
103	+	public :: setDefaultCutoffs
104		public :: do_force_loop
105	<	public :: setRlistDF
105	>	public :: createInteractionHash
106	>	public :: createGtypeCutoffMap
107
108		#ifdef PROFILE
109		public :: getforcetime
#	Line 125 | Line 111 | module doForces
111		real :: forceTimeInitial, forceTimeFinal
112		integer :: nLoops
113		#endif
114	+
115	+	!! Variables for cutoff mapping and interaction mapping
116	+	! Bit hash to determine pair-pair interactions.
117	+	integer, dimension(:,:), allocatable :: InteractionHash
118	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
119	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
120	+	integer, dimension(:), allocatable :: groupToGtype
121	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
122	+	type ::gtypeCutoffs
123	+	real(kind=dp) :: rcut
124	+	real(kind=dp) :: rcutsq
125	+	real(kind=dp) :: rlistsq
126	+	end type gtypeCutoffs
127	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
128
129	<	type :: Properties
130	<	logical :: is_Directional   = .false.
131	<	logical :: is_LennardJones  = .false.
132	<	logical :: is_Electrostatic = .false.
133	<	logical :: is_Charge        = .false.
134	<	logical :: is_Dipole        = .false.
135	<	logical :: is_Quadrupole    = .false.
136	<	logical :: is_Sticky        = .false.
137	<	logical :: is_GayBerne      = .false.
138	<	logical :: is_EAM           = .false.
139	<	logical :: is_Shape         = .false.
140	<	logical :: is_FLARB         = .false.
141	<	end type Properties
142	<
143	<	type(Properties), dimension(:),allocatable :: PropertyMap
144	<
129	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
130	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
131	>
132		contains
133
134	<	subroutine setRlistDF( this_rlist )
148	<
149	<	real(kind=dp) :: this_rlist
150	<
151	<	rlist = this_rlist
152	<	rlistsq = rlist * rlist
153	<
154	<	haveRlist = .true.
155	<
156	<	end subroutine setRlistDF
157	<
158	<	subroutine createPropertyMap(status)
134	>	subroutine createInteractionHash(status)
135		integer :: nAtypes
136	<	integer :: status
136	>	integer, intent(out) :: status
137		integer :: i
138	<	logical :: thisProperty
139	<	real (kind=DP) :: thisDPproperty
138	>	integer :: j
139	>	integer :: iHash
140	>	!! Test Types
141	>	logical :: i_is_LJ
142	>	logical :: i_is_Elect
143	>	logical :: i_is_Sticky
144	>	logical :: i_is_StickyP
145	>	logical :: i_is_GB
146	>	logical :: i_is_EAM
147	>	logical :: i_is_Shape
148	>	logical :: j_is_LJ
149	>	logical :: j_is_Elect
150	>	logical :: j_is_Sticky
151	>	logical :: j_is_StickyP
152	>	logical :: j_is_GB
153	>	logical :: j_is_EAM
154	>	logical :: j_is_Shape
155	>
156	>	status = 0
157
158	<	status = 0
159	<
158	>	if (.not. associated(atypes)) then
159	>	call handleError("atype", "atypes was not present before call of createInteractionHash!")
160	>	status = -1
161	>	return
162	>	endif
163	>
164		nAtypes = getSize(atypes)
165	<
165	>
166		if (nAtypes == 0) then
167		status = -1
168		return
169		end if
170	<
171	<	if (.not. allocated(PropertyMap)) then
172	<	allocate(PropertyMap(nAtypes))
170	>
171	>	if (.not. allocated(InteractionHash)) then
172	>	allocate(InteractionHash(nAtypes,nAtypes))
173		endif
174
175	+	if (.not. allocated(atypeMaxCutoff)) then
176	+	allocate(atypeMaxCutoff(nAtypes))
177	+	endif
178	+
179		do i = 1, nAtypes
180	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
181	<	PropertyMap(i)%is_Directional = thisProperty
180	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
181	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
182	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
183	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
184	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
185	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
186	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
187
188	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
183	<	PropertyMap(i)%is_LennardJones = thisProperty
184	<
185	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
186	<	PropertyMap(i)%is_Electrostatic = thisProperty
188	>	do j = i, nAtypes
189
190	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
191	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
190	>	iHash = 0
191	>	myRcut = 0.0_dp
192
193	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
194	<	PropertyMap(i)%is_Quadrupole = thisProperty
193	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
194	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
195	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
196	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
197	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
198	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
199	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
200
201	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
202	<	PropertyMap(i)%is_Sticky = thisProperty
203	<
204	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
205	<	PropertyMap(i)%is_GayBerne = thisProperty
206	<
207	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
208	<	PropertyMap(i)%is_EAM = thisProperty
201	>	if (i_is_LJ .and. j_is_LJ) then
202	>	iHash = ior(iHash, LJ_PAIR)
203	>	endif
204	>
205	>	if (i_is_Elect .and. j_is_Elect) then
206	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
207	>	endif
208	>
209	>	if (i_is_Sticky .and. j_is_Sticky) then
210	>	iHash = ior(iHash, STICKY_PAIR)
211	>	endif
212
213	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
214	<	PropertyMap(i)%is_Shape = thisProperty
213	>	if (i_is_StickyP .and. j_is_StickyP) then
214	>	iHash = ior(iHash, STICKYPOWER_PAIR)
215	>	endif
216
217	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
218	<	PropertyMap(i)%is_FLARB = thisProperty
217	>	if (i_is_EAM .and. j_is_EAM) then
218	>	iHash = ior(iHash, EAM_PAIR)
219	>	endif
220	>
221	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
222	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
223	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
224	>
225	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
226	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
227	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
228	>
229	>
230	>	InteractionHash(i,j) = iHash
231	>	InteractionHash(j,i) = iHash
232	>
233	>	end do
234	>
235		end do
236
237	<	havePropertyMap = .true.
237	>	haveInteractionHash = .true.
238	>	end subroutine createInteractionHash
239
240	<	end subroutine createPropertyMap
240	>	subroutine createGtypeCutoffMap()
241
242	+	logical :: i_is_LJ
243	+	logical :: i_is_Elect
244	+	logical :: i_is_Sticky
245	+	logical :: i_is_StickyP
246	+	logical :: i_is_GB
247	+	logical :: i_is_EAM
248	+	logical :: i_is_Shape
249	+
250	+	integer :: myStatus, nAtypes
251	+
252	+	stat = 0
253	+	if (.not. haveInteractionHash) then
254	+	call createInteractionHash(myStatus)
255	+	if (myStatus .ne. 0) then
256	+	write(default_error, *) 'createInteractionHash failed in doForces!'
257	+	stat = -1
258	+	return
259	+	endif
260	+	endif
261	+
262	+	nAtypes = getSize(atypes)
263	+
264	+	do i = 1, nAtypes
265	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
266	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
267	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
268	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
269	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
270	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
271	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
272	+
273	+	if (i_is_LJ) then
274	+	thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER
275	+	if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut
276	+	endif
277	+	if (i_is_Elect) then
278	+	thisCut =
279	+
280	+
281	+
282	+
283	+	haveGtypeCutoffMap = .true.
284	+	end subroutine createGtypeCutoffMap
285	+
286	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
287	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
288	+	integer, intent(in) :: cutPolicy
289	+
290	+	defaultRcut = defRcut
291	+	defaultRsw = defRsw
292	+	defaultRlist = defRlist
293	+	cutoffPolicy = cutPolicy
294	+	end subroutine setDefaultCutoffs
295	+
296	+	subroutine setCutoffPolicy(cutPolicy)
297	+
298	+	integer, intent(in) :: cutPolicy
299	+	cutoffPolicy = cutPolicy
300	+	call createGtypeCutoffMap()
301	+
302	+	end subroutine setDefaultCutoffs
303	+
304	+
305		subroutine setSimVariables()
306		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
219	–	SIM_uses_LennardJones = SimUsesLennardJones()
220	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
221	–	SIM_uses_Charges = SimUsesCharges()
222	–	SIM_uses_Dipoles = SimUsesDipoles()
223	–	SIM_uses_Sticky = SimUsesSticky()
224	–	SIM_uses_GayBerne = SimUsesGayBerne()
307		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
308		SIM_uses_RF = SimUsesRF()
309		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
310		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 241 | Line 321 | contains
321		integer :: myStatus
322
323		error = 0
244	–
245	–	if (.not. havePropertyMap) then
324
325	<	myStatus = 0
325	>	if (.not. haveInteractionHash) then
326	>	myStatus = 0
327	>	call createInteractionHash(myStatus)
328	>	if (myStatus .ne. 0) then
329	>	write(default_error, *) 'createInteractionHash failed in doForces!'
330	>	error = -1
331	>	return
332	>	endif
333	>	endif
334
335	<	call createPropertyMap(myStatus)
336	<
335	>	if (.not. haveGtypeCutoffMap) then
336	>	myStatus = 0
337	>	call createGtypeCutoffMap(myStatus)
338		if (myStatus .ne. 0) then
339	<	write(default_error, *) 'createPropertyMap failed in doForces!'
339	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
340		error = -1
341		return
342		endif
#	Line 286 | Line 373 | contains
373		#endif
374		return
375		end subroutine doReadyCheck
289	–
376
377	+
378		subroutine init_FF(use_RF_c, thisStat)
379
380		logical, intent(in) :: use_RF_c
#	Line 302 | Line 389 | contains
389
390		!! Fortran's version of a cast:
391		FF_uses_RF = use_RF_c
392	<
392	>
393		!! init_FF is called *after* all of the atom types have been
394		!! defined in atype_module using the new_atype subroutine.
395		!!
396		!! this will scan through the known atypes and figure out what
397		!! interactions are used by the force field.
398	<
398	>
399		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
400		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
401		FF_uses_GayBerne = .false.
402		FF_uses_EAM = .false.
403	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
403	>
404		call getMatchingElementList(atypes, "is_Directional", .true., &
405		nMatches, MatchList)
406		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
407
327	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
328	–	nMatches, MatchList)
329	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
330	–
331	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
332	–	nMatches, MatchList)
333	–	if (nMatches .gt. 0) then
334	–	FF_uses_Electrostatics = .true.
335	–	endif
336	–
337	–	call getMatchingElementList(atypes, "is_Charge", .true., &
338	–	nMatches, MatchList)
339	–	if (nMatches .gt. 0) then
340	–	FF_uses_Charges = .true.
341	–	FF_uses_Electrostatics = .true.
342	–	endif
343	–
408		call getMatchingElementList(atypes, "is_Dipole", .true., &
409		nMatches, MatchList)
410	<	if (nMatches .gt. 0) then
347	<	FF_uses_Dipoles = .true.
348	<	FF_uses_Electrostatics = .true.
349	<	FF_uses_DirectionalAtoms = .true.
350	<	endif
351	<
352	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
353	<	nMatches, MatchList)
354	<	if (nMatches .gt. 0) then
355	<	FF_uses_Quadrupoles = .true.
356	<	FF_uses_Electrostatics = .true.
357	<	FF_uses_DirectionalAtoms = .true.
358	<	endif
410	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
411
360	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
361	–	MatchList)
362	–	if (nMatches .gt. 0) then
363	–	FF_uses_Sticky = .true.
364	–	FF_uses_DirectionalAtoms = .true.
365	–	endif
366	–
412		call getMatchingElementList(atypes, "is_GayBerne", .true., &
413		nMatches, MatchList)
414	<	if (nMatches .gt. 0) then
415	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
414	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
415	>
416		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
417		if (nMatches .gt. 0) FF_uses_EAM = .true.
376	–
377	–	call getMatchingElementList(atypes, "is_Shape", .true., &
378	–	nMatches, MatchList)
379	–	if (nMatches .gt. 0) then
380	–	FF_uses_Shapes = .true.
381	–	FF_uses_DirectionalAtoms = .true.
382	–	endif
418
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
419
388	–	!! Assume sanity (for the sake of argument)
420		haveSaneForceField = .true.
421	<
421	>
422		!! check to make sure the FF_uses_RF setting makes sense
423	<
424	<	if (FF_uses_dipoles) then
423	>
424	>	if (FF_uses_Dipoles) then
425		if (FF_uses_RF) then
426		dielect = getDielect()
427		call initialize_rf(dielect)
#	Line 402 | Line 433 | contains
433		haveSaneForceField = .false.
434		return
435		endif
436	<	endif
436	>	endif
437
407	–	!sticky module does not contain check_sticky_FF anymore
408	–	!if (FF_uses_sticky) then
409	–	!   call check_sticky_FF(my_status)
410	–	!   if (my_status /= 0) then
411	–	!      thisStat = -1
412	–	!      haveSaneForceField = .false.
413	–	!      return
414	–	!   end if
415	–	!endif
416	–
438		if (FF_uses_EAM) then
439	<	call init_EAM_FF(my_status)
439	>	call init_EAM_FF(my_status)
440		if (my_status /= 0) then
441		write(default_error, *) "init_EAM_FF returned a bad status"
442		thisStat = -1
#	Line 433 | Line 454 | contains
454		endif
455		endif
456
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
457		if (.not. haveNeighborList) then
458		!! Create neighbor lists
459		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 463 | contains
463		return
464		endif
465		haveNeighborList = .true.
466	<	endif
467	<
466	>	endif
467	>
468		end subroutine init_FF
451	–
469
470	+
471		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
472		!------------------------------------------------------------->
473		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 517 | contains
517		integer :: localError
518		integer :: propPack_i, propPack_j
519		integer :: loopStart, loopEnd, loop
520	<
520	>	integer :: iHash
521		real(kind=dp) :: listSkin = 1.0
522	<
522	>
523		!! initialize local variables
524	<
524	>
525		#ifdef IS_MPI
526		pot_local = 0.0_dp
527		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 531 | contains
531		#else
532		natoms = nlocal
533		#endif
534	<
534	>
535		call doReadyCheck(localError)
536		if ( localError .ne. 0 ) then
537		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 539 | contains
539		return
540		end if
541		call zero_work_arrays()
542	<
542	>
543		do_pot = do_pot_c
544		do_stress = do_stress_c
545	<
545	>
546		! Gather all information needed by all force loops:
547	<
547	>
548		#ifdef IS_MPI
549	<
549	>
550		call gather(q, q_Row, plan_atom_row_3d)
551		call gather(q, q_Col, plan_atom_col_3d)
552
553		call gather(q_group, q_group_Row, plan_group_row_3d)
554		call gather(q_group, q_group_Col, plan_group_col_3d)
555	<
555	>
556		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
557		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
558		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
559	<
559	>
560		call gather(A, A_Row, plan_atom_row_rotation)
561		call gather(A, A_Col, plan_atom_col_rotation)
562		endif
563	<
563	>
564		#endif
565	<
565	>
566		!! Begin force loop timing:
567		#ifdef PROFILE
568		call cpu_time(forceTimeInitial)
569		nloops = nloops + 1
570		#endif
571	<
571	>
572		loopEnd = PAIR_LOOP
573		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
574		loopStart = PREPAIR_LOOP
#	Line 565 | Line 583 | contains
583		if (loop .eq. loopStart) then
584		#ifdef IS_MPI
585		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
586	<	update_nlist)
586	>	update_nlist)
587		#else
588		call checkNeighborList(nGroups, q_group, listSkin, &
589	<	update_nlist)
589	>	update_nlist)
590		#endif
591		endif
592	<
592	>
593		if (update_nlist) then
594		!! save current configuration and construct neighbor list
595		#ifdef IS_MPI
#	Line 582 | Line 600 | contains
600		neighborListSize = size(list)
601		nlist = 0
602		endif
603	<
603	>
604		istart = 1
605		#ifdef IS_MPI
606		iend = nGroupsInRow
#	Line 591 | Line 609 | contains
609		#endif
610		outer: do i = istart, iend
611
612	+	#ifdef IS_MPI
613	+	me_i = atid_row(i)
614	+	#else
615	+	me_i = atid(i)
616	+	#endif
617	+
618		if (update_nlist) point(i) = nlist + 1
619	<
619	>
620		n_in_i = groupStartRow(i+1) - groupStartRow(i)
621	<
621	>
622		if (update_nlist) then
623		#ifdef IS_MPI
624		jstart = 1
#	Line 609 | Line 633 | contains
633		! make sure group i has neighbors
634		if (jstart .gt. jend) cycle outer
635		endif
636	<
636	>
637		do jnab = jstart, jend
638		if (update_nlist) then
639		j = jnab
#	Line 618 | Line 642 | contains
642		endif
643
644		#ifdef IS_MPI
645	+	me_j = atid_col(j)
646		call get_interatomic_vector(q_group_Row(:,i), &
647		q_group_Col(:,j), d_grp, rgrpsq)
648		#else
649	+	me_j = atid(j)
650		call get_interatomic_vector(q_group(:,i), &
651		q_group(:,j), d_grp, rgrpsq)
652		#endif
653
654	<	if (rgrpsq < rlistsq) then
654	>	if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
655		if (update_nlist) then
656		nlist = nlist + 1
657	<
657	>
658		if (nlist > neighborListSize) then
659		#ifdef IS_MPI
660		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 668 | contains
668		end if
669		neighborListSize = size(list)
670		endif
671	<
671	>
672		list(nlist) = j
673		endif
674	<
674	>
675		if (loop .eq. PAIR_LOOP) then
676		vij = 0.0d0
677		fij(1:3) = 0.0d0
678		endif
679	<
679	>
680		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
681		in_switching_region)
682	<
682	>
683		n_in_j = groupStartCol(j+1) - groupStartCol(j)
684	<
684	>
685		do ia = groupStartRow(i), groupStartRow(i+1)-1
686	<
686	>
687		atom1 = groupListRow(ia)
688	<
688	>
689		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
690	<
690	>
691		atom2 = groupListCol(jb)
692	<
692	>
693		if (skipThisPair(atom1, atom2)) cycle inner
694
695		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 731 | contains
731		endif
732		enddo inner
733		enddo
734	<
734	>
735		if (loop .eq. PAIR_LOOP) then
736		if (in_switching_region) then
737		swderiv = vij*dswdr/rgrp
738		fij(1) = fij(1) + swderiv*d_grp(1)
739		fij(2) = fij(2) + swderiv*d_grp(2)
740		fij(3) = fij(3) + swderiv*d_grp(3)
741	<
741	>
742		do ia=groupStartRow(i), groupStartRow(i+1)-1
743		atom1=groupListRow(ia)
744		mf = mfactRow(atom1)
#	Line 726 | Line 752 | contains
752		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
753		#endif
754		enddo
755	<
755	>
756		do jb=groupStartCol(j), groupStartCol(j+1)-1
757		atom2=groupListCol(jb)
758		mf = mfactCol(atom2)
#	Line 741 | Line 767 | contains
767		#endif
768		enddo
769		endif
770	<
770	>
771		if (do_stress) call add_stress_tensor(d_grp, fij)
772		endif
773		end if
774		enddo
775		enddo outer
776	<
776	>
777		if (update_nlist) then
778		#ifdef IS_MPI
779		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 787 | contains
787		update_nlist = .false.
788		endif
789		endif
790	<
790	>
791		if (loop .eq. PREPAIR_LOOP) then
792		call do_preforce(nlocal, pot)
793		endif
794	<
794	>
795		enddo
796	<
796	>
797		!! Do timing
798		#ifdef PROFILE
799		call cpu_time(forceTimeFinal)
800		forceTime = forceTime + forceTimeFinal - forceTimeInitial
801		#endif
802	<
802	>
803		#ifdef IS_MPI
804		!!distribute forces
805	<
805	>
806		f_temp = 0.0_dp
807		call scatter(f_Row,f_temp,plan_atom_row_3d)
808		do i = 1,nlocal
809		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
810		end do
811	<
811	>
812		f_temp = 0.0_dp
813		call scatter(f_Col,f_temp,plan_atom_col_3d)
814		do i = 1,nlocal
815		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
816		end do
817	<
817	>
818		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
819		t_temp = 0.0_dp
820		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 823 | contains
823		end do
824		t_temp = 0.0_dp
825		call scatter(t_Col,t_temp,plan_atom_col_3d)
826	<
826	>
827		do i = 1,nlocal
828		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
829		end do
830		endif
831	<
831	>
832		if (do_pot) then
833		! scatter/gather pot_row into the members of my column
834		call scatter(pot_Row, pot_Temp, plan_atom_row)
835	<
835	>
836		! scatter/gather pot_local into all other procs
837		! add resultant to get total pot
838		do i = 1, nlocal
839		pot_local = pot_local + pot_Temp(i)
840		enddo
841	<
841	>
842		pot_Temp = 0.0_DP
843	<
843	>
844		call scatter(pot_Col, pot_Temp, plan_atom_col)
845		do i = 1, nlocal
846		pot_local = pot_local + pot_Temp(i)
847		enddo
848	<
848	>
849		endif
850		#endif
851	<
851	>
852		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
853	<
853	>
854		if (FF_uses_RF .and. SIM_uses_RF) then
855	<
855	>
856		#ifdef IS_MPI
857		call scatter(rf_Row,rf,plan_atom_row_3d)
858		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 860 | contains
860		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
861		end do
862		#endif
863	<
863	>
864		do i = 1, nLocal
865	<
865	>
866		rfpot = 0.0_DP
867		#ifdef IS_MPI
868		me_i = atid_row(i)
869		#else
870		me_i = atid(i)
871		#endif
872	+	iHash = InteractionHash(me_i,me_j)
873
874	<	if (PropertyMap(me_i)%is_Dipole) then
875	<
874	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
875	>
876		mu_i = getDipoleMoment(me_i)
877	<
877	>
878		!! The reaction field needs to include a self contribution
879		!! to the field:
880		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 885 | contains
885		pot_local = pot_local + rfpot
886		#else
887		pot = pot + rfpot
888	<
888	>
889		#endif
890	<	endif
890	>	endif
891		enddo
892		endif
893		endif
894	<
895	<
894	>
895	>
896		#ifdef IS_MPI
897	<
897	>
898		if (do_pot) then
899		pot = pot + pot_local
900		!! we assume the c code will do the allreduce to get the total potential
901		!! we could do it right here if we needed to...
902		endif
903	<
903	>
904		if (do_stress) then
905		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
906		mpi_comm_world,mpi_err)
907		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
908		mpi_comm_world,mpi_err)
909		endif
910	<
910	>
911		#else
912	<
912	>
913		if (do_stress) then
914		tau = tau_Temp
915		virial = virial_Temp
916		endif
917	<
917	>
918		#endif
919	<
919	>
920		end subroutine do_force_loop
921	<
921	>
922		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
923		eFrame, A, f, t, pot, vpair, fpair)
924
#	Line 908 | Line 935 | contains
935		real ( kind = dp ), intent(inout) :: rijsq
936		real ( kind = dp )                :: r
937		real ( kind = dp ), intent(inout) :: d(3)
938	+	real ( kind = dp ) :: ebalance
939		integer :: me_i, me_j
940
941	+	integer :: iHash
942	+
943		r = sqrt(rijsq)
944		vpair = 0.0d0
945		fpair(1:3) = 0.0d0
#	Line 922 | Line 952 | contains
952		me_j = atid(j)
953		#endif
954
955	<	!    write(*,*) i, j, me_i, me_j
956	<
957	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
958	<
929	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
930	<	PropertyMap(me_j)%is_LennardJones ) then
931	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
932	<	endif
933	<
955	>	iHash = InteractionHash(me_i, me_j)
956	>
957	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
958	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
959		endif
935	–
936	–	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
937	–
938	–	if (PropertyMap(me_i)%is_Electrostatic .and. &
939	–	PropertyMap(me_j)%is_Electrostatic) then
940	–	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
941	–	pot, eFrame, f, t, do_pot)
942	–	endif
943	–
944	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
945	–	if ( PropertyMap(me_i)%is_Dipole .and. &
946	–	PropertyMap(me_j)%is_Dipole) then
947	–	if (FF_uses_RF .and. SIM_uses_RF) then
948	–	call accumulate_rf(i, j, r, eFrame, sw)
949	–	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
950	–	endif
951	–	endif
952	–	endif
953	–	endif
960
961	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
962	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
963	+	pot, eFrame, f, t, do_pot)
964
965	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
965	>	if (FF_uses_RF .and. SIM_uses_RF) then
966
967	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
968	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
969	<	pot, A, f, t, do_pot)
967	>	! CHECK ME (RF needs to know about all electrostatic types)
968	>	call accumulate_rf(i, j, r, eFrame, sw)
969	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
970		endif
971	<
971	>
972		endif
973
974	<
975	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
976	<
968	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
969	<	PropertyMap(me_j)%is_GayBerne) then
970	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
971	<	pot, A, f, t, do_pot)
972	<	endif
973	<
974	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
975	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
976	>	pot, A, f, t, do_pot)
977		endif
978	+
979	+	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
980	+	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
981	+	pot, A, f, t, do_pot)
982	+	endif
983	+
984	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
985	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
986	+	pot, A, f, t, do_pot)
987	+	endif
988
989	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
990	<
991	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
979	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
980	<	do_pot)
981	<	endif
982	<
989	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
990	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
991	>	!           pot, A, f, t, do_pot)
992		endif
993
994	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
995	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
996	+	do_pot)
997	+	endif
998
999	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
999	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1000	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1001	>	pot, A, f, t, do_pot)
1002	>	endif
1003
1004	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1005	<	if ( PropertyMap(me_i)%is_Shape .and. &
1006	<	PropertyMap(me_j)%is_Shape ) then
991	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
992	<	pot, A, f, t, do_pot)
993	<	endif
994	<
1004	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1005	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1006	>	pot, A, f, t, do_pot)
1007		endif
1008
1009		end subroutine do_pair
#	Line 999 | Line 1011 | contains
1011		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1012		do_pot, do_stress, eFrame, A, f, t, pot)
1013
1014	<	real( kind = dp ) :: pot, sw
1015	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1016	<	real (kind=dp), dimension(9,nLocal) :: A
1017	<	real (kind=dp), dimension(3,nLocal) :: f
1018	<	real (kind=dp), dimension(3,nLocal) :: t
1007	<
1008	<	logical, intent(inout) :: do_pot, do_stress
1009	<	integer, intent(in) :: i, j
1010	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1011	<	real ( kind = dp )                :: r, rc
1012	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1013	<
1014	<	logical :: is_EAM_i, is_EAM_j
1015	<
1016	<	integer :: me_i, me_j
1017	<
1014	>	real( kind = dp ) :: pot, sw
1015	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1016	>	real (kind=dp), dimension(9,nLocal) :: A
1017	>	real (kind=dp), dimension(3,nLocal) :: f
1018	>	real (kind=dp), dimension(3,nLocal) :: t
1019
1020	<	r = sqrt(rijsq)
1021	<	if (SIM_uses_molecular_cutoffs) then
1022	<	rc = sqrt(rcijsq)
1023	<	else
1024	<	rc = r
1024	<	endif
1025	<
1020	>	logical, intent(inout) :: do_pot, do_stress
1021	>	integer, intent(in) :: i, j
1022	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1023	>	real ( kind = dp )                :: r, rc
1024	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1025
1026	+	integer :: me_i, me_j, iHash
1027	+
1028		#ifdef IS_MPI
1029	<	me_i = atid_row(i)
1030	<	me_j = atid_col(j)
1029	>	me_i = atid_row(i)
1030	>	me_j = atid_col(j)
1031		#else
1032	<	me_i = atid(i)
1033	<	me_j = atid(j)
1032	>	me_i = atid(i)
1033	>	me_j = atid(j)
1034		#endif
1035	<
1036	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1037	<
1038	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1039	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1040	<
1041	<	endif
1042	<
1043	<	end subroutine do_prepair
1044	<
1045	<
1046	<	subroutine do_preforce(nlocal,pot)
1047	<	integer :: nlocal
1048	<	real( kind = dp ) :: pot
1049	<
1050	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1051	<	call calc_EAM_preforce_Frho(nlocal,pot)
1052	<	endif
1053	<
1054	<
1055	<	end subroutine do_preforce
1056	<
1057	<
1058	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1059	<
1060	<	real (kind = dp), dimension(3) :: q_i
1061	<	real (kind = dp), dimension(3) :: q_j
1062	<	real ( kind = dp ), intent(out) :: r_sq
1063	<	real( kind = dp ) :: d(3), scaled(3)
1064	<	integer i
1065	<
1066	<	d(1:3) = q_j(1:3) - q_i(1:3)
1067	<
1068	<	! Wrap back into periodic box if necessary
1069	<	if ( SIM_uses_PBC ) then
1070	<
1071	<	if( .not.boxIsOrthorhombic ) then
1072	<	! calc the scaled coordinates.
1073	<
1074	<	scaled = matmul(HmatInv, d)
1075	<
1076	<	! wrap the scaled coordinates
1077	<
1078	<	scaled = scaled  - anint(scaled)
1079	<
1080	<
1081	<	! calc the wrapped real coordinates from the wrapped scaled
1082	<	! coordinates
1083	<
1084	<	d = matmul(Hmat,scaled)
1085	<
1086	<	else
1087	<	! calc the scaled coordinates.
1088	<
1089	<	do i = 1, 3
1090	<	scaled(i) = d(i) * HmatInv(i,i)
1091	<
1092	<	! wrap the scaled coordinates
1093	<
1094	<	scaled(i) = scaled(i) - anint(scaled(i))
1095	<
1096	<	! calc the wrapped real coordinates from the wrapped scaled
1097	<	! coordinates
1098	<
1099	<	d(i) = scaled(i)*Hmat(i,i)
1100	<	enddo
1101	<	endif
1102	<
1103	<	endif
1104	<
1105	<	r_sq = dot_product(d,d)
1106	<
1107	<	end subroutine get_interatomic_vector
1108	<
1109	<	subroutine zero_work_arrays()
1109	<
1035	>
1036	>	iHash = InteractionHash(me_i, me_j)
1037	>
1038	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1039	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1040	>	endif
1041	>
1042	>	end subroutine do_prepair
1043	>
1044	>
1045	>	subroutine do_preforce(nlocal,pot)
1046	>	integer :: nlocal
1047	>	real( kind = dp ) :: pot
1048	>
1049	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1050	>	call calc_EAM_preforce_Frho(nlocal,pot)
1051	>	endif
1052	>
1053	>
1054	>	end subroutine do_preforce
1055	>
1056	>
1057	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1058	>
1059	>	real (kind = dp), dimension(3) :: q_i
1060	>	real (kind = dp), dimension(3) :: q_j
1061	>	real ( kind = dp ), intent(out) :: r_sq
1062	>	real( kind = dp ) :: d(3), scaled(3)
1063	>	integer i
1064	>
1065	>	d(1:3) = q_j(1:3) - q_i(1:3)
1066	>
1067	>	! Wrap back into periodic box if necessary
1068	>	if ( SIM_uses_PBC ) then
1069	>
1070	>	if( .not.boxIsOrthorhombic ) then
1071	>	! calc the scaled coordinates.
1072	>
1073	>	scaled = matmul(HmatInv, d)
1074	>
1075	>	! wrap the scaled coordinates
1076	>
1077	>	scaled = scaled  - anint(scaled)
1078	>
1079	>
1080	>	! calc the wrapped real coordinates from the wrapped scaled
1081	>	! coordinates
1082	>
1083	>	d = matmul(Hmat,scaled)
1084	>
1085	>	else
1086	>	! calc the scaled coordinates.
1087	>
1088	>	do i = 1, 3
1089	>	scaled(i) = d(i) * HmatInv(i,i)
1090	>
1091	>	! wrap the scaled coordinates
1092	>
1093	>	scaled(i) = scaled(i) - anint(scaled(i))
1094	>
1095	>	! calc the wrapped real coordinates from the wrapped scaled
1096	>	! coordinates
1097	>
1098	>	d(i) = scaled(i)*Hmat(i,i)
1099	>	enddo
1100	>	endif
1101	>
1102	>	endif
1103	>
1104	>	r_sq = dot_product(d,d)
1105	>
1106	>	end subroutine get_interatomic_vector
1107	>
1108	>	subroutine zero_work_arrays()
1109	>
1110		#ifdef IS_MPI
1111	–
1112	–	q_Row = 0.0_dp
1113	–	q_Col = 0.0_dp
1111
1112	<	q_group_Row = 0.0_dp
1113	<	q_group_Col = 0.0_dp
1114	<
1115	<	eFrame_Row = 0.0_dp
1116	<	eFrame_Col = 0.0_dp
1117	<
1118	<	A_Row = 0.0_dp
1119	<	A_Col = 0.0_dp
1120	<
1121	<	f_Row = 0.0_dp
1122	<	f_Col = 0.0_dp
1123	<	f_Temp = 0.0_dp
1124	<
1125	<	t_Row = 0.0_dp
1126	<	t_Col = 0.0_dp
1127	<	t_Temp = 0.0_dp
1128	<
1129	<	pot_Row = 0.0_dp
1130	<	pot_Col = 0.0_dp
1131	<	pot_Temp = 0.0_dp
1132	<
1133	<	rf_Row = 0.0_dp
1134	<	rf_Col = 0.0_dp
1135	<	rf_Temp = 0.0_dp
1136	<
1112	>	q_Row = 0.0_dp
1113	>	q_Col = 0.0_dp
1114	>
1115	>	q_group_Row = 0.0_dp
1116	>	q_group_Col = 0.0_dp
1117	>
1118	>	eFrame_Row = 0.0_dp
1119	>	eFrame_Col = 0.0_dp
1120	>
1121	>	A_Row = 0.0_dp
1122	>	A_Col = 0.0_dp
1123	>
1124	>	f_Row = 0.0_dp
1125	>	f_Col = 0.0_dp
1126	>	f_Temp = 0.0_dp
1127	>
1128	>	t_Row = 0.0_dp
1129	>	t_Col = 0.0_dp
1130	>	t_Temp = 0.0_dp
1131	>
1132	>	pot_Row = 0.0_dp
1133	>	pot_Col = 0.0_dp
1134	>	pot_Temp = 0.0_dp
1135	>
1136	>	rf_Row = 0.0_dp
1137	>	rf_Col = 0.0_dp
1138	>	rf_Temp = 0.0_dp
1139	>
1140		#endif
1141	<
1142	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1143	<	call clean_EAM()
1144	<	endif
1145	<
1146	<	rf = 0.0_dp
1147	<	tau_Temp = 0.0_dp
1148	<	virial_Temp = 0.0_dp
1149	<	end subroutine zero_work_arrays
1150	<
1151	<	function skipThisPair(atom1, atom2) result(skip_it)
1152	<	integer, intent(in) :: atom1
1153	<	integer, intent(in), optional :: atom2
1154	<	logical :: skip_it
1155	<	integer :: unique_id_1, unique_id_2
1156	<	integer :: me_i,me_j
1157	<	integer :: i
1158	<
1159	<	skip_it = .false.
1160	<
1161	<	!! there are a number of reasons to skip a pair or a particle
1162	<	!! mostly we do this to exclude atoms who are involved in short
1163	<	!! range interactions (bonds, bends, torsions), but we also need
1164	<	!! to exclude some overcounted interactions that result from
1165	<	!! the parallel decomposition
1166	<
1141	>
1142	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1143	>	call clean_EAM()
1144	>	endif
1145	>
1146	>	rf = 0.0_dp
1147	>	tau_Temp = 0.0_dp
1148	>	virial_Temp = 0.0_dp
1149	>	end subroutine zero_work_arrays
1150	>
1151	>	function skipThisPair(atom1, atom2) result(skip_it)
1152	>	integer, intent(in) :: atom1
1153	>	integer, intent(in), optional :: atom2
1154	>	logical :: skip_it
1155	>	integer :: unique_id_1, unique_id_2
1156	>	integer :: me_i,me_j
1157	>	integer :: i
1158	>
1159	>	skip_it = .false.
1160	>
1161	>	!! there are a number of reasons to skip a pair or a particle
1162	>	!! mostly we do this to exclude atoms who are involved in short
1163	>	!! range interactions (bonds, bends, torsions), but we also need
1164	>	!! to exclude some overcounted interactions that result from
1165	>	!! the parallel decomposition
1166	>
1167		#ifdef IS_MPI
1168	<	!! in MPI, we have to look up the unique IDs for each atom
1169	<	unique_id_1 = AtomRowToGlobal(atom1)
1168	>	!! in MPI, we have to look up the unique IDs for each atom
1169	>	unique_id_1 = AtomRowToGlobal(atom1)
1170		#else
1171	<	!! in the normal loop, the atom numbers are unique
1172	<	unique_id_1 = atom1
1171	>	!! in the normal loop, the atom numbers are unique
1172	>	unique_id_1 = atom1
1173		#endif
1174	<
1175	<	!! We were called with only one atom, so just check the global exclude
1176	<	!! list for this atom
1177	<	if (.not. present(atom2)) then
1178	<	do i = 1, nExcludes_global
1179	<	if (excludesGlobal(i) == unique_id_1) then
1180	<	skip_it = .true.
1181	<	return
1182	<	end if
1183	<	end do
1184	<	return
1185	<	end if
1186	<
1174	>
1175	>	!! We were called with only one atom, so just check the global exclude
1176	>	!! list for this atom
1177	>	if (.not. present(atom2)) then
1178	>	do i = 1, nExcludes_global
1179	>	if (excludesGlobal(i) == unique_id_1) then
1180	>	skip_it = .true.
1181	>	return
1182	>	end if
1183	>	end do
1184	>	return
1185	>	end if
1186	>
1187		#ifdef IS_MPI
1188	<	unique_id_2 = AtomColToGlobal(atom2)
1188	>	unique_id_2 = AtomColToGlobal(atom2)
1189		#else
1190	<	unique_id_2 = atom2
1190	>	unique_id_2 = atom2
1191		#endif
1192	<
1192	>
1193		#ifdef IS_MPI
1194	<	!! this situation should only arise in MPI simulations
1195	<	if (unique_id_1 == unique_id_2) then
1196	<	skip_it = .true.
1197	<	return
1198	<	end if
1199	<
1200	<	!! this prevents us from doing the pair on multiple processors
1201	<	if (unique_id_1 < unique_id_2) then
1202	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1203	<	skip_it = .true.
1204	<	return
1205	<	endif
1206	<	else
1207	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1208	<	skip_it = .true.
1209	<	return
1210	<	endif
1211	<	endif
1194	>	!! this situation should only arise in MPI simulations
1195	>	if (unique_id_1 == unique_id_2) then
1196	>	skip_it = .true.
1197	>	return
1198	>	end if
1199	>
1200	>	!! this prevents us from doing the pair on multiple processors
1201	>	if (unique_id_1 < unique_id_2) then
1202	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1203	>	skip_it = .true.
1204	>	return
1205	>	endif
1206	>	else
1207	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1208	>	skip_it = .true.
1209	>	return
1210	>	endif
1211	>	endif
1212		#endif
1213	<
1214	<	!! the rest of these situations can happen in all simulations:
1215	<	do i = 1, nExcludes_global
1216	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1217	<	(excludesGlobal(i) == unique_id_2)) then
1218	<	skip_it = .true.
1219	<	return
1220	<	endif
1221	<	enddo
1222	<
1223	<	do i = 1, nSkipsForAtom(atom1)
1224	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1225	<	skip_it = .true.
1226	<	return
1227	<	endif
1228	<	end do
1229	<
1230	<	return
1231	<	end function skipThisPair
1232	<
1233	<	function FF_UsesDirectionalAtoms() result(doesit)
1234	<	logical :: doesit
1235	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1236	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1237	<	FF_uses_GayBerne .or. FF_uses_Shapes
1238	<	end function FF_UsesDirectionalAtoms
1239	<
1240	<	function FF_RequiresPrepairCalc() result(doesit)
1241	<	logical :: doesit
1242	<	doesit = FF_uses_EAM
1243	<	end function FF_RequiresPrepairCalc
1244	<
1245	<	function FF_RequiresPostpairCalc() result(doesit)
1246	<	logical :: doesit
1247	<	doesit = FF_uses_RF
1248	<	end function FF_RequiresPostpairCalc
1249	<
1213	>
1214	>	!! the rest of these situations can happen in all simulations:
1215	>	do i = 1, nExcludes_global
1216	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1217	>	(excludesGlobal(i) == unique_id_2)) then
1218	>	skip_it = .true.
1219	>	return
1220	>	endif
1221	>	enddo
1222	>
1223	>	do i = 1, nSkipsForAtom(atom1)
1224	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1225	>	skip_it = .true.
1226	>	return
1227	>	endif
1228	>	end do
1229	>
1230	>	return
1231	>	end function skipThisPair
1232	>
1233	>	function FF_UsesDirectionalAtoms() result(doesit)
1234	>	logical :: doesit
1235	>	doesit = FF_uses_DirectionalAtoms
1236	>	end function FF_UsesDirectionalAtoms
1237	>
1238	>	function FF_RequiresPrepairCalc() result(doesit)
1239	>	logical :: doesit
1240	>	doesit = FF_uses_EAM
1241	>	end function FF_RequiresPrepairCalc
1242	>
1243	>	function FF_RequiresPostpairCalc() result(doesit)
1244	>	logical :: doesit
1245	>	doesit = FF_uses_RF
1246	>	end function FF_RequiresPostpairCalc
1247	>
1248		#ifdef PROFILE
1249	<	function getforcetime() result(totalforcetime)
1250	<	real(kind=dp) :: totalforcetime
1251	<	totalforcetime = forcetime
1252	<	end function getforcetime
1249	>	function getforcetime() result(totalforcetime)
1250	>	real(kind=dp) :: totalforcetime
1251	>	totalforcetime = forcetime
1252	>	end function getforcetime
1253		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1254
1255	<	subroutine add_stress_tensor(dpair, fpair)
1256	<
1257	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1258	<
1259	<	! because the d vector is the rj - ri vector, and
1260	<	! because fx, fy, fz are the force on atom i, we need a
1261	<	! negative sign here:
1262	<
1263	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1264	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1265	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1266	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1267	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1268	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1269	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1270	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1271	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1272	<
1273	<	virial_Temp = virial_Temp + &
1274	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1275	<
1276	<	end subroutine add_stress_tensor
1277	<
1255	>	!! This cleans componets of force arrays belonging only to fortran
1256	>
1257	>	subroutine add_stress_tensor(dpair, fpair)
1258	>
1259	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1260	>
1261	>	! because the d vector is the rj - ri vector, and
1262	>	! because fx, fy, fz are the force on atom i, we need a
1263	>	! negative sign here:
1264	>
1265	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1266	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1267	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1268	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1269	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1270	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1271	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1272	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1273	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1274	>
1275	>	virial_Temp = virial_Temp + &
1276	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1277	>
1278	>	end subroutine add_stress_tensor
1279	>
1280		end module doForces

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