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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1688 by chrisfen, Fri Oct 29 22:28:12 2004 UTC vs.
Revision 2270 by gezelter, Tue Aug 9 22:33:37 2005 UTC

#	Line 1 | Line 1
1	+	!!
2	+	!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	+	!!
4	+	!! The University of Notre Dame grants you ("Licensee") a
5	+	!! non-exclusive, royalty free, license to use, modify and
6	+	!! redistribute this software in source and binary code form, provided
7	+	!! that the following conditions are met:
8	+	!!
9	+	!! 1. Acknowledgement of the program authors must be made in any
10	+	!!    publication of scientific results based in part on use of the
11	+	!!    program.  An acceptable form of acknowledgement is citation of
12	+	!!    the article in which the program was described (Matthew
13	+	!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	+	!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	+	!!    Parallel Simulation Engine for Molecular Dynamics,"
16	+	!!    J. Comput. Chem. 26, pp. 252-271 (2005))
17	+	!!
18	+	!! 2. Redistributions of source code must retain the above copyright
19	+	!!    notice, this list of conditions and the following disclaimer.
20	+	!!
21	+	!! 3. Redistributions in binary form must reproduce the above copyright
22	+	!!    notice, this list of conditions and the following disclaimer in the
23	+	!!    documentation and/or other materials provided with the
24	+	!!    distribution.
25	+	!!
26	+	!! This software is provided "AS IS," without a warranty of any
27	+	!! kind. All express or implied conditions, representations and
28	+	!! warranties, including any implied warranty of merchantability,
29	+	!! fitness for a particular purpose or non-infringement, are hereby
30	+	!! excluded.  The University of Notre Dame and its licensors shall not
31	+	!! be liable for any damages suffered by licensee as a result of
32	+	!! using, modifying or distributing the software or its
33	+	!! derivatives. In no event will the University of Notre Dame or its
34	+	!! licensors be liable for any lost revenue, profit or data, or for
35	+	!! direct, indirect, special, consequential, incidental or punitive
36	+	!! damages, however caused and regardless of the theory of liability,
37	+	!! arising out of the use of or inability to use software, even if the
38	+	!! University of Notre Dame has been advised of the possibility of
39	+	!! such damages.
40	+	!!
41	+
42		!! doForces.F90
43		!! module doForces
44		!! Calculates Long Range forces.
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.6 2004-10-29 22:28:12 chrisfen Exp $, $Date: 2004-10-29 22:28:12 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $
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
52		use force_globals
53		use simulation
#	Line 14 | Line 56 | module doForces
56		use switcheroo
57		use neighborLists
58		use lj
59	<	use sticky_pair
60	<	use dipole_dipole
19	<	use charge_charge
59	>	use sticky
60	>	use electrostatic_module
61		use reaction_field
62		use gb_pair
63		use shapes
#	Line 32 | 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
39	–	logical, save :: haveRlist = .false.
81		logical, save :: haveNeighborList = .false.
82		logical, save :: haveSIMvariables = .false.
42	–	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
47	<	logical, save :: FF_uses_Electrostatic
48	<	logical, save :: FF_uses_charges
49	<	logical, save :: FF_uses_dipoles
50	<	logical, save :: FF_uses_sticky
88	>	logical, save :: FF_uses_Dipoles
89		logical, save :: FF_uses_GayBerne
90		logical, save :: FF_uses_EAM
53	–	logical, save :: FF_uses_Shapes
54	–	logical, save :: FF_uses_FLARB
91		logical, save :: FF_uses_RF
92
93		logical, save :: SIM_uses_DirectionalAtoms
58	–	logical, save :: SIM_uses_LennardJones
59	–	logical, save :: SIM_uses_Electrostatics
60	–	logical, save :: SIM_uses_Charges
61	–	logical, save :: SIM_uses_Dipoles
62	–	logical, save :: SIM_uses_Sticky
63	–	logical, save :: SIM_uses_GayBerne
94		logical, save :: SIM_uses_EAM
65	–	logical, save :: SIM_uses_Shapes
66	–	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
71	–	logical, save :: SIM_uses_molecular_cutoffs
99
73	–	real(kind=dp), save :: rlist, rlistsq
74	–
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 82 | 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
100	<
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 )
104	<
105	<	real(kind=dp) :: this_rlist
106	<
107	<	rlist = this_rlist
108	<	rlistsq = rlist * rlist
109	<
110	<	haveRlist = .true.
111	<
112	<	end subroutine setRlistDF
113	<
114	<	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
176	<
177	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
178	<	PropertyMap(i)%is_LennardJones = thisProperty
179	<
180	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
142	<	PropertyMap(i)%is_Electrostatic = 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_Charge", thisProperty)
183	<	PropertyMap(i)%is_Charge = thisProperty
184	<
185	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
148	<	PropertyMap(i)%is_Dipole = thisProperty
182	>	if (i_is_LJ) then
183	>	thisCut = getDefaultLJCutoff(i)
184	>	if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut
185	>	endif
186
150	–	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
151	–	PropertyMap(i)%is_Sticky = thisProperty
187
153	–	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
154	–	PropertyMap(i)%is_GayBerne = thisProperty
188
189	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
157	<	PropertyMap(i)%is_EAM = thisProperty
189	>	do j = i, nAtypes
190
191	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
192	<	PropertyMap(i)%is_Shape = thisProperty
191	>	iHash = 0
192	>	myRcut = 0.0_dp
193
194	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
195	<	PropertyMap(i)%is_FLARB = 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	>	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()
172	–	SIM_uses_LennardJones = SimUsesLennardJones()
173	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
174	–	SIM_uses_Charges = SimUsesCharges()
175	–	SIM_uses_Dipoles = SimUsesDipoles()
176	–	SIM_uses_Sticky = SimUsesSticky()
177	–	SIM_uses_GayBerne = SimUsesGayBerne()
273		SIM_uses_EAM = SimUsesEAM()
179	–	SIM_uses_Shapes = SimUsesShapes()
180	–	SIM_uses_FLARB = SimUsesFLARB()
274		SIM_uses_RF = SimUsesRF()
275		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
276		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 194 | Line 287 | contains
287		integer :: myStatus
288
289		error = 0
197	–
198	–	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 239 | Line 339 | contains
339		#endif
340		return
341		end subroutine doReadyCheck
242	–
342
343	+
344		subroutine init_FF(use_RF_c, thisStat)
345
346		logical, intent(in) :: use_RF_c
#	Line 255 | 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.
266	–	FF_uses_LennardJones = .false.
267	–	FF_uses_Electrostatic = .false.
268	–	FF_uses_Charges = .false.
366		FF_uses_Dipoles = .false.
270	–	FF_uses_Sticky = .false.
367		FF_uses_GayBerne = .false.
368		FF_uses_EAM = .false.
369	<	FF_uses_Shapes = .false.
274	<	FF_uses_FLARB = .false.
275	<
369	>
370		call getMatchingElementList(atypes, "is_Directional", .true., &
371		nMatches, MatchList)
372		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
373
280	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
281	–	nMatches, MatchList)
282	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
283	–
284	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
285	–	nMatches, MatchList)
286	–	if (nMatches .gt. 0) then
287	–	FF_uses_Electrostatic = .true.
288	–	endif
289	–
290	–	call getMatchingElementList(atypes, "is_Charge", .true., &
291	–	nMatches, MatchList)
292	–	if (nMatches .gt. 0) then
293	–	FF_uses_charges = .true.
294	–	FF_uses_electrostatic = .true.
295	–	endif
296	–
374		call getMatchingElementList(atypes, "is_Dipole", .true., &
375		nMatches, MatchList)
376	<	if (nMatches .gt. 0) then
300	<	FF_uses_dipoles = .true.
301	<	FF_uses_electrostatic = .true.
302	<	FF_uses_DirectionalAtoms = .true.
303	<	endif
304	<
305	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
306	<	MatchList)
307	<	if (nMatches .gt. 0) then
308	<	FF_uses_Sticky = .true.
309	<	FF_uses_DirectionalAtoms = .true.
310	<	endif
376	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
377
378		call getMatchingElementList(atypes, "is_GayBerne", .true., &
379		nMatches, MatchList)
380	<	if (nMatches .gt. 0) then
381	<	FF_uses_GayBerne = .true.
316	<	FF_uses_DirectionalAtoms = .true.
317	<	endif
318	<
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.
321	–
322	–	call getMatchingElementList(atypes, "is_Shape", .true., &
323	–	nMatches, MatchList)
324	–	if (nMatches .gt. 0) then
325	–	FF_uses_Shapes = .true.
326	–	FF_uses_DirectionalAtoms = .true.
327	–	endif
384
329	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
330	–	nMatches, MatchList)
331	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
385
333	–	!! 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 347 | Line 399 | contains
399		haveSaneForceField = .false.
400		return
401		endif
350	–	endif
351	–
352	–	if (FF_uses_sticky) then
353	–	call check_sticky_FF(my_status)
354	–	if (my_status /= 0) then
355	–	thisStat = -1
356	–	haveSaneForceField = .false.
357	–	return
358	–	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 377 | Line 420 | contains
420		endif
421		endif
422
380	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
381	–	endif
382	–
423		if (.not. haveNeighborList) then
424		!! Create neighbor lists
425		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 429 | contains
429		return
430		endif
431		haveNeighborList = .true.
432	<	endif
433	<
432	>	endif
433	>
434		end subroutine init_FF
395	–
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, u_l, f, t, tau, pot, &
439	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
440		do_pot_c, do_stress_c, error)
441		!! Position array provided by C, dimensioned by getNlocal
442		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 445 | contains
445		!! Rotation Matrix for each long range particle in simulation.
446		real( kind = dp), dimension(9, nLocal) :: A
447		!! Unit vectors for dipoles (lab frame)
448	<	real( kind = dp ), dimension(3,nLocal) :: u_l
448	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
449		!! Force array provided by C, dimensioned by getNlocal
450		real ( kind = dp ), dimension(3,nLocal) :: f
451		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 443 | 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 457 | 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 465 | 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(u_l, u_l_Row, plan_atom_row_3d)
524	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
525	<
523	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
524	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
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 509 | 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 526 | 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 535 | 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 553 | 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 562 | 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 586 | 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 627 | Line 675 | contains
675		#ifdef IS_MPI
676		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
677		rgrpsq, d_grp, do_pot, do_stress, &
678	<	u_l, A, f, t, pot_local)
678	>	eFrame, A, f, t, pot_local)
679		#else
680		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
681		rgrpsq, d_grp, do_pot, do_stress, &
682	<	u_l, A, f, t, pot)
682	>	eFrame, A, f, t, pot)
683		#endif
684		else
685		#ifdef IS_MPI
686		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
687		do_pot, &
688	<	u_l, A, f, t, pot_local, vpair, fpair)
688	>	eFrame, A, f, t, pot_local, vpair, fpair)
689		#else
690		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
691		do_pot,  &
692	<	u_l, A, f, t, pot, vpair, fpair)
692	>	eFrame, A, f, t, pot, vpair, fpair)
693		#endif
694
695		vij = vij + vpair
#	Line 649 | 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 670 | 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 685 | 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 705 | 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 741 | 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 778 | 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, u_l)
846	>	call accumulate_self_rf(i, mu_i, eFrame)
847		!! Get the reaction field contribution to the
848		!! potential and torques:
849	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
849	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
850		#ifdef IS_MPI
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	<	u_l, A, f, t, pot, vpair, fpair)
889	>	eFrame, A, f, t, pot, vpair, fpair)
890
891		real( kind = dp ) :: pot, vpair, sw
892		real( kind = dp ), dimension(3) :: fpair
893		real( kind = dp ), dimension(nLocal)   :: mfact
894	<	real( kind = dp ), dimension(3,nLocal) :: u_l
894	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
895		real( kind = dp ), dimension(9,nLocal) :: A
896		real( kind = dp ), dimension(3,nLocal) :: f
897		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 852 | 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 865 | Line 917 | contains
917		me_i = atid(i)
918		me_j = atid(j)
919		#endif
868	–
869	–	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
870	–
871	–	if ( PropertyMap(me_i)%is_LennardJones .and. &
872	–	PropertyMap(me_j)%is_LennardJones ) then
873	–	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
874	–	endif
875	–
876	–	endif
877	–
878	–	if (FF_uses_charges .and. SIM_uses_charges) then
879	–
880	–	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
881	–	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
882	–	pot, f, do_pot)
883	–	endif
884	–
885	–	endif
886	–
887	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
888	–
889	–	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
890	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
891	–	pot, u_l, f, t, do_pot)
892	–	if (FF_uses_RF .and. SIM_uses_RF) then
893	–	call accumulate_rf(i, j, r, u_l, sw)
894	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
895	–	endif
896	–	endif
920
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. &
913	<	PropertyMap(me_j)%is_GayBerne) then
914	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
915	<	pot, u_l, f, t, do_pot)
916	<	endif
917	<
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 ( 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 (FF_uses_EAM .and. SIM_uses_EAM) then
956	<
957	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
923	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
924	<	do_pot)
925	<	endif
926	<
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 (FF_uses_Shapes .and. SIM_uses_Shapes) then
961	<	if ( PropertyMap(me_i)%is_Shape .and. &
962	<	PropertyMap(me_j)%is_Shape ) then
932	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
933	<	pot, A, f, t, do_pot)
934	<	endif
935	<
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	+	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 ( 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
976
977		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
978	<	do_pot, do_stress, u_l, A, f, t, pot)
978	>	do_pot, do_stress, eFrame, A, f, t, pot)
979
980	<	real( kind = dp ) :: pot, sw
981	<	real( kind = dp ), dimension(3,nLocal) :: u_l
982	<	real (kind=dp), dimension(9,nLocal) :: A
983	<	real (kind=dp), dimension(3,nLocal) :: f
984	<	real (kind=dp), dimension(3,nLocal) :: t
948	<
949	<	logical, intent(inout) :: do_pot, do_stress
950	<	integer, intent(in) :: i, j
951	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
952	<	real ( kind = dp )                :: r, rc
953	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
954	<
955	<	logical :: is_EAM_i, is_EAM_j
956	<
957	<	integer :: me_i, me_j
958	<
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
965	<	endif
966	<
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
975	–
976	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
977	–
978	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
979	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
980	–
981	–	endif
982	–
983	–	end subroutine do_prepair
984	–
985	–
986	–	subroutine do_preforce(nlocal,pot)
987	–	integer :: nlocal
988	–	real( kind = dp ) :: pot
989	–
990	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
991	–	call calc_EAM_preforce_Frho(nlocal,pot)
992	–	endif
993	–
994	–
995	–	end subroutine do_preforce
996	–
997	–
998	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
999	–
1000	–	real (kind = dp), dimension(3) :: q_i
1001	–	real (kind = dp), dimension(3) :: q_j
1002	–	real ( kind = dp ), intent(out) :: r_sq
1003	–	real( kind = dp ) :: d(3), scaled(3)
1004	–	integer i
1005	–
1006	–	d(1:3) = q_j(1:3) - q_i(1:3)
1007	–
1008	–	! Wrap back into periodic box if necessary
1009	–	if ( SIM_uses_PBC ) then
1010	–
1011	–	if( .not.boxIsOrthorhombic ) then
1012	–	! calc the scaled coordinates.
1013	–
1014	–	scaled = matmul(HmatInv, d)
1015	–
1016	–	! wrap the scaled coordinates
1017	–
1018	–	scaled = scaled  - anint(scaled)
1019	–
1020	–
1021	–	! calc the wrapped real coordinates from the wrapped scaled
1022	–	! coordinates
1023	–
1024	–	d = matmul(Hmat,scaled)
1025	–
1026	–	else
1027	–	! calc the scaled coordinates.
1028	–
1029	–	do i = 1, 3
1030	–	scaled(i) = d(i) * HmatInv(i,i)
1031	–
1032	–	! wrap the scaled coordinates
1033	–
1034	–	scaled(i) = scaled(i) - anint(scaled(i))
1035	–
1036	–	! calc the wrapped real coordinates from the wrapped scaled
1037	–	! coordinates
1038	–
1039	–	d(i) = scaled(i)*Hmat(i,i)
1040	–	enddo
1041	–	endif
1042	–
1043	–	endif
1044	–
1045	–	r_sq = dot_product(d,d)
1046	–
1047	–	end subroutine get_interatomic_vector
1048	–
1049	–	subroutine zero_work_arrays()
1050	–
1051	–	#ifdef IS_MPI
1052	–
1053	–	q_Row = 0.0_dp
1054	–	q_Col = 0.0_dp
1001
1002	<	q_group_Row = 0.0_dp
1003	<	q_group_Col = 0.0_dp
1004	<
1005	<	u_l_Row = 0.0_dp
1006	<	u_l_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)
1079	<	#else
1080	<	!! in the normal loop, the atom numbers are unique
1081	<	unique_id_1 = 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	<	!! We were called with only one atom, so just check the global exclude
1109	<	!! list for this atom
1110	<	if (.not. present(atom2)) then
1111	<	do i = 1, nExcludes_global
1112	<	if (excludesGlobal(i) == unique_id_1) then
1113	<	skip_it = .true.
1114	<	return
1115	<	end if
1116	<	end do
1117	<	return
1118	<	end if
1119	<
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	<	unique_id_2 = AtomColToGlobal(atom2)
1134	>	!! in MPI, we have to look up the unique IDs for each atom
1135	>	unique_id_1 = AtomRowToGlobal(atom1)
1136		#else
1137	<	unique_id_2 = atom2
1137	>	!! in the normal loop, the atom numbers are unique
1138	>	unique_id_1 = atom1
1139		#endif
1140	<
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	<	!! this situation should only arise in MPI simulations
1155	<	if (unique_id_1 == unique_id_2) then
1156	<	skip_it = .true.
1138	<	return
1139	<	end if
1140	<
1141	<	!! this prevents us from doing the pair on multiple processors
1142	<	if (unique_id_1 < unique_id_2) then
1143	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1144	<	skip_it = .true.
1145	<	return
1146	<	endif
1147	<	else
1148	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1149	<	skip_it = .true.
1150	<	return
1151	<	endif
1152	<	endif
1154	>	unique_id_2 = AtomColToGlobal(atom2)
1155	>	#else
1156	>	unique_id_2 = atom2
1157		#endif
1158	<
1159	<	!! the rest of these situations can happen in all simulations:
1160	<	do i = 1, nExcludes_global
1161	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1162	<	(excludesGlobal(i) == unique_id_2)) then
1163	<	skip_it = .true.
1164	<	return
1165	<	endif
1166	<	enddo
1167	<
1168	<	do i = 1, nSkipsForAtom(atom1)
1169	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1170	<	skip_it = .true.
1171	<	return
1172	<	endif
1173	<	end do
1174	<
1175	<	return
1176	<	end function skipThisPair
1177	<
1178	<	function FF_UsesDirectionalAtoms() result(doesit)
1179	<	logical :: doesit
1180	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1181	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1182	<	end function FF_UsesDirectionalAtoms
1183	<
1184	<	function FF_RequiresPrepairCalc() result(doesit)
1185	<	logical :: doesit
1186	<	doesit = FF_uses_EAM
1187	<	end function FF_RequiresPrepairCalc
1188	<
1189	<	function FF_RequiresPostpairCalc() result(doesit)
1190	<	logical :: doesit
1191	<	doesit = FF_uses_RF
1192	<	end function FF_RequiresPostpairCalc
1193	<
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
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
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
1196	–
1197	–	!! This cleans componets of force arrays belonging only to fortran
1220
1221	<	subroutine add_stress_tensor(dpair, fpair)
1200	<
1201	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1202	<
1203	<	! because the d vector is the rj - ri vector, and
1204	<	! because fx, fy, fz are the force on atom i, we need a
1205	<	! negative sign here:
1206	<
1207	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1208	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1209	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1210	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1211	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1212	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1213	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1214	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1215	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1216	<
1217	<	virial_Temp = virial_Temp + &
1218	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1219	<
1220	<	end subroutine add_stress_tensor
1221	<
1222	<	end module doForces
1221	>	!! This cleans componets of force arrays belonging only to fortran
1222
1223	<	!! Interfaces for C programs to module....
1223	>	subroutine add_stress_tensor(dpair, fpair)
1224
1225	<	subroutine initFortranFF(use_RF_c, thisStat)
1227	<	use doForces, ONLY: init_FF
1228	<	logical, intent(in) :: use_RF_c
1225	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1226
1227	<	integer, intent(out) :: thisStat
1228	<	call init_FF(use_RF_c, thisStat)
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	<	end subroutine initFortranFF
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	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1242	<	do_pot_c, do_stress_c, error)
1237	<
1238	<	use definitions, ONLY: dp
1239	<	use simulation
1240	<	use doForces, ONLY: do_force_loop
1241	<	!! Position array provided by C, dimensioned by getNlocal
1242	<	real ( kind = dp ), dimension(3, nLocal) :: q
1243	<	!! molecular center-of-mass position array
1244	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1245	<	!! Rotation Matrix for each long range particle in simulation.
1246	<	real( kind = dp), dimension(9, nLocal) :: A
1247	<	!! Unit vectors for dipoles (lab frame)
1248	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1249	<	!! Force array provided by C, dimensioned by getNlocal
1250	<	real ( kind = dp ), dimension(3,nLocal) :: f
1251	<	!! Torsion array provided by C, dimensioned by getNlocal
1252	<	real( kind = dp ), dimension(3,nLocal) :: t
1241	>	virial_Temp = virial_Temp + &
1242	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1243
1244	<	!! Stress Tensor
1245	<	real( kind = dp), dimension(9) :: tau
1246	<	real ( kind = dp ) :: pot
1257	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1258	<	integer :: error
1259	<
1260	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1261	<	do_pot_c, do_stress_c, error)
1262	<
1263	<	end subroutine doForceloop
1244	>	end subroutine add_stress_tensor
1245	>
1246	>	end module doForces

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