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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 2269 by chuckv, Tue Aug 9 19:40:56 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 1.27 2005-08-09 19:40:56 chuckv Exp $, $Date: 2005-08-09 19:40:56 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $
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
#	Line 39 | Line 81 | module doForces
81		logical, save :: haveRlist = .false.
82		logical, save :: haveNeighborList = .false.
83		logical, save :: haveSIMvariables = .false.
42	–	logical, save :: havePropertyMap = .false.
84		logical, save :: haveSaneForceField = .false.
85	<
85	>	logical, save :: haveInteractionMap = .false.
86	>
87		logical, save :: FF_uses_DirectionalAtoms
88		logical, save :: FF_uses_LennardJones
89	<	logical, save :: FF_uses_Electrostatic
90	<	logical, save :: FF_uses_charges
91	<	logical, save :: FF_uses_dipoles
92	<	logical, save :: FF_uses_sticky
89	>	logical, save :: FF_uses_Electrostatics
90	>	logical, save :: FF_uses_Charges
91	>	logical, save :: FF_uses_Dipoles
92	>	logical, save :: FF_uses_Quadrupoles
93	>	logical, save :: FF_uses_Sticky
94	>	logical, save :: FF_uses_StickyPower
95		logical, save :: FF_uses_GayBerne
96		logical, save :: FF_uses_EAM
97		logical, save :: FF_uses_Shapes
#	Line 59 | Line 103 | module doForces
103		logical, save :: SIM_uses_Electrostatics
104		logical, save :: SIM_uses_Charges
105		logical, save :: SIM_uses_Dipoles
106	+	logical, save :: SIM_uses_Quadrupoles
107		logical, save :: SIM_uses_Sticky
108	+	logical, save :: SIM_uses_StickyPower
109		logical, save :: SIM_uses_GayBerne
110		logical, save :: SIM_uses_EAM
111		logical, save :: SIM_uses_Shapes
#	Line 70 | Line 116 | module doForces
116		logical, save :: SIM_uses_PBC
117		logical, save :: SIM_uses_molecular_cutoffs
118
73	–	real(kind=dp), save :: rlist, rlistsq
119
120		public :: init_FF
121		public :: do_force_loop
122	<	public :: setRlistDF
122	>	!  public :: setRlistDF
123	>	!public :: addInteraction
124	>	!public :: setInteractionHash
125	>	!public :: getInteractionHash
126	>	public :: createInteractionMap
127	>	public :: createGroupCutoffs
128
129		#ifdef PROFILE
130		public :: getforcetime
#	Line 82 | Line 132 | module doForces
132		real :: forceTimeInitial, forceTimeFinal
133		integer :: nLoops
134		#endif
135	+
136	+	!! Variables for cutoff mapping and interaction mapping
137	+	! Bit hash to determine pair-pair interactions.
138	+	integer, dimension(:,:),allocatable :: InteractionHash
139	+	!! Cuttoffs in OOPSE are handled on a Group-Group pair basis.
140	+	! Largest cutoff for atypes for all potentials
141	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCuttoff
142	+	! Largest cutoff for groups
143	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
144	+	! Group to Gtype transformation Map
145	+	integer,dimension(:), allocatable :: groupToGtype
146	+	! Group Type Max Cutoff
147	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
148	+	! GroupType definition
149	+	type ::gtype
150	+	real(kind=dp) :: rcut ! Group Cutoff
151	+	real(kind=dp) :: rcutsq ! Group Cutoff Squared
152	+	real(kind=dp) :: rlistsq ! List cutoff Squared
153	+	end type gtype
154
155	<	type :: Properties
156	<	logical :: is_Directional   = .false.
88	<	logical :: is_LennardJones  = .false.
89	<	logical :: is_Electrostatic = .false.
90	<	logical :: is_Charge        = .false.
91	<	logical :: is_Dipole        = .false.
92	<	logical :: is_Sticky        = .false.
93	<	logical :: is_GayBerne      = .false.
94	<	logical :: is_EAM           = .false.
95	<	logical :: is_Shape         = .false.
96	<	logical :: is_FLARB         = .false.
97	<	end type Properties
98	<
99	<	type(Properties), dimension(:),allocatable :: PropertyMap
100	<
155	>	type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap
156	>
157		contains
158
159	<	subroutine setRlistDF( this_rlist )
160	<
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)
159	>
160	>	subroutine createInteractionMap(status)
161		integer :: nAtypes
162	<	integer :: status
162	>	integer, intent(out) :: status
163		integer :: i
164	<	logical :: thisProperty
165	<	real (kind=DP) :: thisDPproperty
164	>	integer :: j
165	>	integer :: ihash
166	>	real(kind=dp) :: myRcut
167	>	!! Test Types
168	>	logical :: i_is_LJ
169	>	logical :: i_is_Elect
170	>	logical :: i_is_Sticky
171	>	logical :: i_is_StickyP
172	>	logical :: i_is_GB
173	>	logical :: i_is_EAM
174	>	logical :: i_is_Shape
175	>	logical :: j_is_LJ
176	>	logical :: j_is_Elect
177	>	logical :: j_is_Sticky
178	>	logical :: j_is_StickyP
179	>	logical :: j_is_GB
180	>	logical :: j_is_EAM
181	>	logical :: j_is_Shape
182	>
183	>	status = 0
184
185	<	status = 0
186	<
185	>	if (.not. associated(atypes)) then
186	>	call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!")
187	>	status = -1
188	>	return
189	>	endif
190	>
191		nAtypes = getSize(atypes)
192	<
192	>
193		if (nAtypes == 0) then
194		status = -1
195		return
196		end if
129	–
130	–	if (.not. allocated(PropertyMap)) then
131	–	allocate(PropertyMap(nAtypes))
132	–	endif
197
198	+	if (.not. allocated(InteractionHash)) then
199	+	allocate(InteractionHash(nAtypes,nAtypes))
200	+	endif
201	+
202		do i = 1, nAtypes
203	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
204	<	PropertyMap(i)%is_Directional = thisProperty
203	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
204	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
205	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
206	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
207	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
208	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
209	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
210
211	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
139	<	PropertyMap(i)%is_LennardJones = thisProperty
140	<
141	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
142	<	PropertyMap(i)%is_Electrostatic = thisProperty
211	>	do j = i, nAtypes
212
213	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
214	<	PropertyMap(i)%is_Charge = thisProperty
146	<
147	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
148	<	PropertyMap(i)%is_Dipole = thisProperty
213	>	iHash = 0
214	>	myRcut = 0.0_dp
215
216	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
217	<	PropertyMap(i)%is_Sticky = thisProperty
216	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
217	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
218	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
219	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
220	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
221	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
222	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
223
224	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
225	<	PropertyMap(i)%is_GayBerne = thisProperty
224	>	if (i_is_LJ .and. j_is_LJ) then
225	>	iHash = ior(iHash, LJ_PAIR)
226	>	endif
227	>
228	>	if (i_is_Elect .and. j_is_Elect) then
229	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
230	>	endif
231	>
232	>	if (i_is_Sticky .and. j_is_Sticky) then
233	>	iHash = ior(iHash, STICKY_PAIR)
234	>	endif
235
236	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
237	<	PropertyMap(i)%is_EAM = thisProperty
236	>	if (i_is_StickyP .and. j_is_StickyP) then
237	>	iHash = ior(iHash, STICKYPOWER_PAIR)
238	>	endif
239
240	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
241	<	PropertyMap(i)%is_Shape = thisProperty
240	>	if (i_is_EAM .and. j_is_EAM) then
241	>	iHash = ior(iHash, EAM_PAIR)
242	>	endif
243
244	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
245	<	PropertyMap(i)%is_FLARB = thisProperty
244	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
245	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
246	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
247	>
248	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
249	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
250	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
251	>
252	>
253	>	InteractionHash(i,j) = iHash
254	>	InteractionHash(j,i) = iHash
255	>
256	>	end do
257	>
258		end do
259
260	<	havePropertyMap = .true.
260	>	haveInteractionMap = .true.
261	>	end subroutine createInteractionMap
262
263	<	end subroutine createPropertyMap
263	>	subroutine createGroupCutoffs(skinThickness,defaultrList,stat)
264	>	real(kind=dp), intent(in), optional :: defaultRList
265	>	real(kind-dp), intent(in), :: skinThickenss
266	>	! Query each potential and return the cutoff for that potential. We
267	>	! build the neighbor list based on the largest cutoff value for that
268	>	! atype. Each potential can decide whether to calculate the force for
269	>	! that atype based upon it's own cutoff.
270	>
271
272	+	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
273	+
274	+	integer :: iMap
275	+	integer :: map_i,map_j
276	+	real(kind=dp) :: thisRCut = 0.0_dp
277	+	real(kind=dp) :: actualCutoff = 0.0_dp
278	+	integer, intent(out) :: stat
279	+	integer :: nAtypes
280	+	integer :: myStatus
281	+
282	+	stat = 0
283	+	if (.not. haveInteractionMap) then
284	+
285	+	call createInteractionMap(myStatus)
286	+
287	+	if (myStatus .ne. 0) then
288	+	write(default_error, *) 'createInteractionMap failed in doForces!'
289	+	stat = -1
290	+	return
291	+	endif
292	+	endif
293	+
294	+	nAtypes = getSize(atypes)
295	+	!! If we pass a default rcut, set all atypes to that cutoff distance
296	+	if(present(defaultRList)) then
297	+	InteractionMap(:,:)%rCut = defaultRCut
298	+	InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
299	+	InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
300	+	haveRlist = .true.
301	+	return
302	+	end if
303	+
304	+	do map_i = 1,nAtypes
305	+	do map_j = map_i,nAtypes
306	+	iMap = InteractionMap(map_i, map_j)%InteractionHash
307	+
308	+	if ( iand(iMap, LJ_PAIR).ne.0 ) then
309	+	! thisRCut = getLJCutOff(map_i,map_j)
310	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
311	+	endif
312	+
313	+	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
314	+	! thisRCut = getElectrostaticCutOff(map_i,map_j)
315	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
316	+	endif
317	+
318	+	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
319	+	! thisRCut = getStickyCutOff(map_i,map_j)
320	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
321	+	endif
322	+
323	+	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
324	+	! thisRCut = getStickyPowerCutOff(map_i,map_j)
325	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
326	+	endif
327	+
328	+	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
329	+	! thisRCut = getGayberneCutOff(map_i,map_j)
330	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
331	+	endif
332	+
333	+	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
334	+	!              thisRCut = getGaybrneLJCutOff(map_i,map_j)
335	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
336	+	endif
337	+
338	+	if ( iand(iMap, EAM_PAIR).ne.0 ) then
339	+	!              thisRCut = getEAMCutOff(map_i,map_j)
340	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
341	+	endif
342	+
343	+	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
344	+	!              thisRCut = getShapeCutOff(map_i,map_j)
345	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
346	+	endif
347	+
348	+	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
349	+	!              thisRCut = getShapeLJCutOff(map_i,map_j)
350	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
351	+	endif
352	+	InteractionMap(map_i, map_j)%rCut = actualCutoff
353	+	InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
354	+	InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
355	+
356	+	InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
357	+	InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
358	+	InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
359	+	end do
360	+	end do
361	+	! now the groups
362	+
363	+
364	+
365	+	haveRlist = .true.
366	+	end subroutine createGroupCutoffs
367	+
368		subroutine setSimVariables()
369		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
370		SIM_uses_LennardJones = SimUsesLennardJones()
#	Line 174 | Line 372 | contains
372		SIM_uses_Charges = SimUsesCharges()
373		SIM_uses_Dipoles = SimUsesDipoles()
374		SIM_uses_Sticky = SimUsesSticky()
375	+	SIM_uses_StickyPower = SimUsesStickyPower()
376		SIM_uses_GayBerne = SimUsesGayBerne()
377		SIM_uses_EAM = SimUsesEAM()
378		SIM_uses_Shapes = SimUsesShapes()
#	Line 194 | Line 393 | contains
393		integer :: myStatus
394
395		error = 0
197	–
198	–	if (.not. havePropertyMap) then
396
397	<	myStatus = 0
398	<
399	<	call createPropertyMap(myStatus)
400	<
397	>	if (.not. haveInteractionMap) then
398	>
399	>	myStatus = 0
400	>	call createInteractionMap(myStatus)
401	>
402		if (myStatus .ne. 0) then
403	<	write(default_error, *) 'createPropertyMap failed in doForces!'
403	>	write(default_error, *) 'createInteractionMap failed in doForces!'
404		error = -1
405		return
406		endif
#	Line 239 | Line 437 | contains
437		#endif
438		return
439		end subroutine doReadyCheck
242	–
440
441	+
442		subroutine init_FF(use_RF_c, thisStat)
443
444		logical, intent(in) :: use_RF_c
#	Line 255 | Line 453 | contains
453
454		!! Fortran's version of a cast:
455		FF_uses_RF = use_RF_c
456	<
456	>
457		!! init_FF is called *after* all of the atom types have been
458		!! defined in atype_module using the new_atype subroutine.
459		!!
460		!! this will scan through the known atypes and figure out what
461		!! interactions are used by the force field.
462	<
462	>
463		FF_uses_DirectionalAtoms = .false.
464		FF_uses_LennardJones = .false.
465	<	FF_uses_Electrostatic = .false.
465	>	FF_uses_Electrostatics = .false.
466		FF_uses_Charges = .false.
467		FF_uses_Dipoles = .false.
468		FF_uses_Sticky = .false.
469	+	FF_uses_StickyPower = .false.
470		FF_uses_GayBerne = .false.
471		FF_uses_EAM = .false.
472		FF_uses_Shapes = .false.
473		FF_uses_FLARB = .false.
474	<
474	>
475		call getMatchingElementList(atypes, "is_Directional", .true., &
476		nMatches, MatchList)
477		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
#	Line 280 | Line 479 | contains
479		call getMatchingElementList(atypes, "is_LennardJones", .true., &
480		nMatches, MatchList)
481		if (nMatches .gt. 0) FF_uses_LennardJones = .true.
482	<
482	>
483		call getMatchingElementList(atypes, "is_Electrostatic", .true., &
484		nMatches, MatchList)
485		if (nMatches .gt. 0) then
486	<	FF_uses_Electrostatic = .true.
486	>	FF_uses_Electrostatics = .true.
487		endif
488
489		call getMatchingElementList(atypes, "is_Charge", .true., &
490		nMatches, MatchList)
491		if (nMatches .gt. 0) then
492	<	FF_uses_charges = .true.
493	<	FF_uses_electrostatic = .true.
492	>	FF_uses_Charges = .true.
493	>	FF_uses_Electrostatics = .true.
494		endif
495	<
495	>
496		call getMatchingElementList(atypes, "is_Dipole", .true., &
497		nMatches, MatchList)
498		if (nMatches .gt. 0) then
499	<	FF_uses_dipoles = .true.
500	<	FF_uses_electrostatic = .true.
499	>	FF_uses_Dipoles = .true.
500	>	FF_uses_Electrostatics = .true.
501		FF_uses_DirectionalAtoms = .true.
502		endif
503	<
503	>
504	>	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
505	>	nMatches, MatchList)
506	>	if (nMatches .gt. 0) then
507	>	FF_uses_Quadrupoles = .true.
508	>	FF_uses_Electrostatics = .true.
509	>	FF_uses_DirectionalAtoms = .true.
510	>	endif
511	>
512		call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
513		MatchList)
514		if (nMatches .gt. 0) then
515		FF_uses_Sticky = .true.
516		FF_uses_DirectionalAtoms = .true.
517		endif
518	+
519	+	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
520	+	MatchList)
521	+	if (nMatches .gt. 0) then
522	+	FF_uses_StickyPower = .true.
523	+	FF_uses_DirectionalAtoms = .true.
524	+	endif
525
526		call getMatchingElementList(atypes, "is_GayBerne", .true., &
527		nMatches, MatchList)
#	Line 315 | Line 529 | contains
529		FF_uses_GayBerne = .true.
530		FF_uses_DirectionalAtoms = .true.
531		endif
532	<
532	>
533		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
534		if (nMatches .gt. 0) FF_uses_EAM = .true.
535	<
535	>
536		call getMatchingElementList(atypes, "is_Shape", .true., &
537		nMatches, MatchList)
538		if (nMatches .gt. 0) then
#	Line 332 | Line 546 | contains
546
547		!! Assume sanity (for the sake of argument)
548		haveSaneForceField = .true.
549	<
549	>
550		!! check to make sure the FF_uses_RF setting makes sense
551	<
551	>
552		if (FF_uses_dipoles) then
553		if (FF_uses_RF) then
554		dielect = getDielect()
#	Line 347 | Line 561 | contains
561		haveSaneForceField = .false.
562		return
563		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
564		endif
565
566	+	!sticky module does not contain check_sticky_FF anymore
567	+	!if (FF_uses_sticky) then
568	+	!   call check_sticky_FF(my_status)
569	+	!   if (my_status /= 0) then
570	+	!      thisStat = -1
571	+	!      haveSaneForceField = .false.
572	+	!      return
573	+	!   end if
574	+	!endif
575	+
576		if (FF_uses_EAM) then
577	<	call init_EAM_FF(my_status)
577	>	call init_EAM_FF(my_status)
578		if (my_status /= 0) then
579		write(default_error, *) "init_EAM_FF returned a bad status"
580		thisStat = -1
#	Line 379 | Line 594 | contains
594
595		if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
596		endif
597	<
597	>
598		if (.not. haveNeighborList) then
599		!! Create neighbor lists
600		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 604 | contains
604		return
605		endif
606		haveNeighborList = .true.
607	<	endif
608	<
607	>	endif
608	>
609		end subroutine init_FF
395	–
610
611	+
612		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
613		!------------------------------------------------------------->
614	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
614	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
615		do_pot_c, do_stress_c, error)
616		!! Position array provided by C, dimensioned by getNlocal
617		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 620 | contains
620		!! Rotation Matrix for each long range particle in simulation.
621		real( kind = dp), dimension(9, nLocal) :: A
622		!! Unit vectors for dipoles (lab frame)
623	<	real( kind = dp ), dimension(3,nLocal) :: u_l
623	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
624		!! Force array provided by C, dimensioned by getNlocal
625		real ( kind = dp ), dimension(3,nLocal) :: f
626		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 443 | Line 658 | contains
658		integer :: localError
659		integer :: propPack_i, propPack_j
660		integer :: loopStart, loopEnd, loop
661	<
661	>	integer :: iMap
662		real(kind=dp) :: listSkin = 1.0
663	<
663	>
664		!! initialize local variables
665	<
665	>
666		#ifdef IS_MPI
667		pot_local = 0.0_dp
668		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 672 | contains
672		#else
673		natoms = nlocal
674		#endif
675	<
675	>
676		call doReadyCheck(localError)
677		if ( localError .ne. 0 ) then
678		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 680 | contains
680		return
681		end if
682		call zero_work_arrays()
683	<
683	>
684		do_pot = do_pot_c
685		do_stress = do_stress_c
686	<
686	>
687		! Gather all information needed by all force loops:
688	<
688	>
689		#ifdef IS_MPI
690	<
690	>
691		call gather(q, q_Row, plan_atom_row_3d)
692		call gather(q, q_Col, plan_atom_col_3d)
693
694		call gather(q_group, q_group_Row, plan_group_row_3d)
695		call gather(q_group, q_group_Col, plan_group_col_3d)
696	<
696	>
697		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
698	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
699	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
700	<
698	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
699	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
700	>
701		call gather(A, A_Row, plan_atom_row_rotation)
702		call gather(A, A_Col, plan_atom_col_rotation)
703		endif
704	<
704	>
705		#endif
706	<
706	>
707		!! Begin force loop timing:
708		#ifdef PROFILE
709		call cpu_time(forceTimeInitial)
710		nloops = nloops + 1
711		#endif
712	<
712	>
713		loopEnd = PAIR_LOOP
714		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
715		loopStart = PREPAIR_LOOP
#	Line 509 | Line 724 | contains
724		if (loop .eq. loopStart) then
725		#ifdef IS_MPI
726		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
727	<	update_nlist)
727	>	update_nlist)
728		#else
729		call checkNeighborList(nGroups, q_group, listSkin, &
730	<	update_nlist)
730	>	update_nlist)
731		#endif
732		endif
733	<
733	>
734		if (update_nlist) then
735		!! save current configuration and construct neighbor list
736		#ifdef IS_MPI
#	Line 526 | Line 741 | contains
741		neighborListSize = size(list)
742		nlist = 0
743		endif
744	<
744	>
745		istart = 1
746		#ifdef IS_MPI
747		iend = nGroupsInRow
#	Line 535 | Line 750 | contains
750		#endif
751		outer: do i = istart, iend
752
753	+	#ifdef IS_MPI
754	+	me_i = atid_row(i)
755	+	#else
756	+	me_i = atid(i)
757	+	#endif
758	+
759		if (update_nlist) point(i) = nlist + 1
760	<
760	>
761		n_in_i = groupStartRow(i+1) - groupStartRow(i)
762	<
762	>
763		if (update_nlist) then
764		#ifdef IS_MPI
765		jstart = 1
#	Line 553 | Line 774 | contains
774		! make sure group i has neighbors
775		if (jstart .gt. jend) cycle outer
776		endif
777	<
777	>
778		do jnab = jstart, jend
779		if (update_nlist) then
780		j = jnab
#	Line 562 | Line 783 | contains
783		endif
784
785		#ifdef IS_MPI
786	+	me_j = atid_col(j)
787		call get_interatomic_vector(q_group_Row(:,i), &
788		q_group_Col(:,j), d_grp, rgrpsq)
789		#else
790	+	me_j = atid(j)
791		call get_interatomic_vector(q_group(:,i), &
792		q_group(:,j), d_grp, rgrpsq)
793		#endif
794
795	<	if (rgrpsq < rlistsq) then
795	>	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
796		if (update_nlist) then
797		nlist = nlist + 1
798	<
798	>
799		if (nlist > neighborListSize) then
800		#ifdef IS_MPI
801		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 809 | contains
809		end if
810		neighborListSize = size(list)
811		endif
812	<
812	>
813		list(nlist) = j
814		endif
815	<
815	>
816		if (loop .eq. PAIR_LOOP) then
817		vij = 0.0d0
818		fij(1:3) = 0.0d0
819		endif
820	<
820	>
821		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
822		in_switching_region)
823	<
823	>
824		n_in_j = groupStartCol(j+1) - groupStartCol(j)
825	<
825	>
826		do ia = groupStartRow(i), groupStartRow(i+1)-1
827	<
827	>
828		atom1 = groupListRow(ia)
829	<
829	>
830		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
831	<
831	>
832		atom2 = groupListCol(jb)
833	<
833	>
834		if (skipThisPair(atom1, atom2)) cycle inner
835
836		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 627 | Line 850 | contains
850		#ifdef IS_MPI
851		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
852		rgrpsq, d_grp, do_pot, do_stress, &
853	<	u_l, A, f, t, pot_local)
853	>	eFrame, A, f, t, pot_local)
854		#else
855		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
856		rgrpsq, d_grp, do_pot, do_stress, &
857	<	u_l, A, f, t, pot)
857	>	eFrame, A, f, t, pot)
858		#endif
859		else
860		#ifdef IS_MPI
861		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
862		do_pot, &
863	<	u_l, A, f, t, pot_local, vpair, fpair)
863	>	eFrame, A, f, t, pot_local, vpair, fpair)
864		#else
865		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
866		do_pot,  &
867	<	u_l, A, f, t, pot, vpair, fpair)
867	>	eFrame, A, f, t, pot, vpair, fpair)
868		#endif
869
870		vij = vij + vpair
#	Line 649 | Line 872 | contains
872		endif
873		enddo inner
874		enddo
875	<
875	>
876		if (loop .eq. PAIR_LOOP) then
877		if (in_switching_region) then
878		swderiv = vij*dswdr/rgrp
879		fij(1) = fij(1) + swderiv*d_grp(1)
880		fij(2) = fij(2) + swderiv*d_grp(2)
881		fij(3) = fij(3) + swderiv*d_grp(3)
882	<
882	>
883		do ia=groupStartRow(i), groupStartRow(i+1)-1
884		atom1=groupListRow(ia)
885		mf = mfactRow(atom1)
#	Line 670 | Line 893 | contains
893		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
894		#endif
895		enddo
896	<
896	>
897		do jb=groupStartCol(j), groupStartCol(j+1)-1
898		atom2=groupListCol(jb)
899		mf = mfactCol(atom2)
#	Line 685 | Line 908 | contains
908		#endif
909		enddo
910		endif
911	<
911	>
912		if (do_stress) call add_stress_tensor(d_grp, fij)
913		endif
914		end if
915		enddo
916		enddo outer
917	<
917	>
918		if (update_nlist) then
919		#ifdef IS_MPI
920		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 928 | contains
928		update_nlist = .false.
929		endif
930		endif
931	<
931	>
932		if (loop .eq. PREPAIR_LOOP) then
933		call do_preforce(nlocal, pot)
934		endif
935	<
935	>
936		enddo
937	<
937	>
938		!! Do timing
939		#ifdef PROFILE
940		call cpu_time(forceTimeFinal)
941		forceTime = forceTime + forceTimeFinal - forceTimeInitial
942		#endif
943	<
943	>
944		#ifdef IS_MPI
945		!!distribute forces
946	<
946	>
947		f_temp = 0.0_dp
948		call scatter(f_Row,f_temp,plan_atom_row_3d)
949		do i = 1,nlocal
950		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
951		end do
952	<
952	>
953		f_temp = 0.0_dp
954		call scatter(f_Col,f_temp,plan_atom_col_3d)
955		do i = 1,nlocal
956		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
957		end do
958	<
958	>
959		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
960		t_temp = 0.0_dp
961		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 964 | contains
964		end do
965		t_temp = 0.0_dp
966		call scatter(t_Col,t_temp,plan_atom_col_3d)
967	<
967	>
968		do i = 1,nlocal
969		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
970		end do
971		endif
972	<
972	>
973		if (do_pot) then
974		! scatter/gather pot_row into the members of my column
975		call scatter(pot_Row, pot_Temp, plan_atom_row)
976	<
976	>
977		! scatter/gather pot_local into all other procs
978		! add resultant to get total pot
979		do i = 1, nlocal
980		pot_local = pot_local + pot_Temp(i)
981		enddo
982	<
982	>
983		pot_Temp = 0.0_DP
984	<
984	>
985		call scatter(pot_Col, pot_Temp, plan_atom_col)
986		do i = 1, nlocal
987		pot_local = pot_local + pot_Temp(i)
988		enddo
989	<
989	>
990		endif
991		#endif
992	<
992	>
993		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
994	<
994	>
995		if (FF_uses_RF .and. SIM_uses_RF) then
996	<
996	>
997		#ifdef IS_MPI
998		call scatter(rf_Row,rf,plan_atom_row_3d)
999		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 778 | Line 1001 | contains
1001		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1002		end do
1003		#endif
1004	<
1004	>
1005		do i = 1, nLocal
1006	<
1006	>
1007		rfpot = 0.0_DP
1008		#ifdef IS_MPI
1009		me_i = atid_row(i)
1010		#else
1011		me_i = atid(i)
1012		#endif
1013	+	iMap = InteractionHash(me_i,me_j)
1014
1015	<	if (PropertyMap(me_i)%is_Dipole) then
1016	<
1015	>	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1016	>
1017		mu_i = getDipoleMoment(me_i)
1018	<
1018	>
1019		!! The reaction field needs to include a self contribution
1020		!! to the field:
1021	<	call accumulate_self_rf(i, mu_i, u_l)
1021	>	call accumulate_self_rf(i, mu_i, eFrame)
1022		!! Get the reaction field contribution to the
1023		!! potential and torques:
1024	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1024	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1025		#ifdef IS_MPI
1026		pot_local = pot_local + rfpot
1027		#else
1028		pot = pot + rfpot
1029	<
1029	>
1030		#endif
1031	<	endif
1031	>	endif
1032		enddo
1033		endif
1034		endif
1035	<
1036	<
1035	>
1036	>
1037		#ifdef IS_MPI
1038	<
1038	>
1039		if (do_pot) then
1040		pot = pot + pot_local
1041		!! we assume the c code will do the allreduce to get the total potential
1042		!! we could do it right here if we needed to...
1043		endif
1044	<
1044	>
1045		if (do_stress) then
1046		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1047		mpi_comm_world,mpi_err)
1048		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1049		mpi_comm_world,mpi_err)
1050		endif
1051	<
1051	>
1052		#else
1053	<
1053	>
1054		if (do_stress) then
1055		tau = tau_Temp
1056		virial = virial_Temp
1057		endif
1058	<
1058	>
1059		#endif
1060	<
1060	>
1061		end subroutine do_force_loop
1062	<
1062	>
1063		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1064	<	u_l, A, f, t, pot, vpair, fpair)
1064	>	eFrame, A, f, t, pot, vpair, fpair)
1065
1066		real( kind = dp ) :: pot, vpair, sw
1067		real( kind = dp ), dimension(3) :: fpair
1068		real( kind = dp ), dimension(nLocal)   :: mfact
1069	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1069	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1070		real( kind = dp ), dimension(9,nLocal) :: A
1071		real( kind = dp ), dimension(3,nLocal) :: f
1072		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 852 | Line 1076 | contains
1076		real ( kind = dp ), intent(inout) :: rijsq
1077		real ( kind = dp )                :: r
1078		real ( kind = dp ), intent(inout) :: d(3)
1079	+	real ( kind = dp ) :: ebalance
1080		integer :: me_i, me_j
1081
1082	+	integer :: iMap
1083	+
1084		r = sqrt(rijsq)
1085		vpair = 0.0d0
1086		fpair(1:3) = 0.0d0
#	Line 865 | Line 1092 | contains
1092		me_i = atid(i)
1093		me_j = atid(j)
1094		#endif
1095	<
1096	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1097	<
1098	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
1099	<	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	<
1095	>
1096	>	iMap = InteractionMap(me_i, me_j)%InteractionHash
1097	>
1098	>	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1099	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1100		endif
1101	<
1102	<	if (FF_uses_charges .and. SIM_uses_charges) then
1103	<
1104	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
1105	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1106	<	pot, f, do_pot)
1101	>
1102	>	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1103	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1104	>	pot, eFrame, f, t, do_pot)
1105	>
1106	>	if (FF_uses_RF .and. SIM_uses_RF) then
1107	>
1108	>	! CHECK ME (RF needs to know about all electrostatic types)
1109	>	call accumulate_rf(i, j, r, eFrame, sw)
1110	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1111		endif
1112	<
1112	>
1113	>	endif
1114	>
1115	>	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1116	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1117	>	pot, A, f, t, do_pot)
1118	>	endif
1119	>
1120	>	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1121	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1122	>	pot, A, f, t, do_pot)
1123	>	endif
1124	>
1125	>	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1126	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1127	>	pot, A, f, t, do_pot)
1128		endif
1129
1130	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1131	<
1132	<	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
1133	<	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
1130	>	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1131	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1132	>	!           pot, A, f, t, do_pot)
1133	>	endif
1134
1135	+	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1136	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1137	+	do_pot)
1138		endif
1139
1140	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1140	>	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1141	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1142	>	pot, A, f, t, do_pot)
1143	>	endif
1144
1145	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1146	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1147	<	pot, A, f, t, do_pot)
905	<	endif
906	<
1145	>	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1146	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1147	>	pot, A, f, t, do_pot)
1148		endif
1149	+
1150	+	end subroutine do_pair
1151
1152	+	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1153	+	do_pot, do_stress, eFrame, A, f, t, pot)
1154
1155	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1156	<
1157	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
1158	<	PropertyMap(me_j)%is_GayBerne) then
1159	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1160	<	pot, u_l, f, t, do_pot)
1161	<	endif
1162	<
1155	>	real( kind = dp ) :: pot, sw
1156	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1157	>	real (kind=dp), dimension(9,nLocal) :: A
1158	>	real (kind=dp), dimension(3,nLocal) :: f
1159	>	real (kind=dp), dimension(3,nLocal) :: t
1160	>
1161	>	logical, intent(inout) :: do_pot, do_stress
1162	>	integer, intent(in) :: i, j
1163	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1164	>	real ( kind = dp )                :: r, rc
1165	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1166	>
1167	>	integer :: me_i, me_j, iMap
1168	>
1169	>	#ifdef IS_MPI
1170	>	me_i = atid_row(i)
1171	>	me_j = atid_col(j)
1172	>	#else
1173	>	me_i = atid(i)
1174	>	me_j = atid(j)
1175	>	#endif
1176	>
1177	>	iMap = InteractionMap(me_i, me_j)%InteractionHash
1178	>
1179	>	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1180	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1181		endif
1182
1183	+	end subroutine do_prepair
1184	+
1185	+
1186	+	subroutine do_preforce(nlocal,pot)
1187	+	integer :: nlocal
1188	+	real( kind = dp ) :: pot
1189	+
1190		if (FF_uses_EAM .and. SIM_uses_EAM) then
1191	<
922	<	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	<
1191	>	call calc_EAM_preforce_Frho(nlocal,pot)
1192		endif
1193
1194	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1195	<	if ( PropertyMap(me_i)%is_Shape .and. &
1196	<	PropertyMap(me_j)%is_Shape ) then
1197	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1198	<	pot, A, f, t, do_pot)
1194	>
1195	>	end subroutine do_preforce
1196	>
1197	>
1198	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1199	>
1200	>	real (kind = dp), dimension(3) :: q_i
1201	>	real (kind = dp), dimension(3) :: q_j
1202	>	real ( kind = dp ), intent(out) :: r_sq
1203	>	real( kind = dp ) :: d(3), scaled(3)
1204	>	integer i
1205	>
1206	>	d(1:3) = q_j(1:3) - q_i(1:3)
1207	>
1208	>	! Wrap back into periodic box if necessary
1209	>	if ( SIM_uses_PBC ) then
1210	>
1211	>	if( .not.boxIsOrthorhombic ) then
1212	>	! calc the scaled coordinates.
1213	>
1214	>	scaled = matmul(HmatInv, d)
1215	>
1216	>	! wrap the scaled coordinates
1217	>
1218	>	scaled = scaled  - anint(scaled)
1219	>
1220	>
1221	>	! calc the wrapped real coordinates from the wrapped scaled
1222	>	! coordinates
1223	>
1224	>	d = matmul(Hmat,scaled)
1225	>
1226	>	else
1227	>	! calc the scaled coordinates.
1228	>
1229	>	do i = 1, 3
1230	>	scaled(i) = d(i) * HmatInv(i,i)
1231	>
1232	>	! wrap the scaled coordinates
1233	>
1234	>	scaled(i) = scaled(i) - anint(scaled(i))
1235	>
1236	>	! calc the wrapped real coordinates from the wrapped scaled
1237	>	! coordinates
1238	>
1239	>	d(i) = scaled(i)*Hmat(i,i)
1240	>	enddo
1241		endif
1242	<
1242	>
1243		endif
937	–
938	–	end subroutine do_pair
1244
1245	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
941	<	do_pot, do_stress, u_l, A, f, t, pot)
1245	>	r_sq = dot_product(d,d)
1246
1247	<	real( kind = dp ) :: pot, sw
944	<	real( kind = dp ), dimension(3,nLocal) :: u_l
945	<	real (kind=dp), dimension(9,nLocal) :: A
946	<	real (kind=dp), dimension(3,nLocal) :: f
947	<	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	<
1247	>	end subroutine get_interatomic_vector
1248
1249	<	r = sqrt(rijsq)
961	<	if (SIM_uses_molecular_cutoffs) then
962	<	rc = sqrt(rcijsq)
963	<	else
964	<	rc = r
965	<	endif
966	<
1249	>	subroutine zero_work_arrays()
1250
968	–	#ifdef IS_MPI
969	–	me_i = atid_row(i)
970	–	me_j = atid_col(j)
971	–	#else
972	–	me_i = atid(i)
973	–	me_j = atid(j)
974	–	#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	–
1251		#ifdef IS_MPI
1052	–
1053	–	q_Row = 0.0_dp
1054	–	q_Col = 0.0_dp
1252
1253	<	q_group_Row = 0.0_dp
1254	<	q_group_Col = 0.0_dp
1255	<
1256	<	u_l_Row = 0.0_dp
1257	<	u_l_Col = 0.0_dp
1258	<
1259	<	A_Row = 0.0_dp
1260	<	A_Col = 0.0_dp
1261	<
1262	<	f_Row = 0.0_dp
1263	<	f_Col = 0.0_dp
1264	<	f_Temp = 0.0_dp
1265	<
1266	<	t_Row = 0.0_dp
1267	<	t_Col = 0.0_dp
1268	<	t_Temp = 0.0_dp
1269	<
1270	<	pot_Row = 0.0_dp
1271	<	pot_Col = 0.0_dp
1272	<	pot_Temp = 0.0_dp
1273	<
1274	<	rf_Row = 0.0_dp
1275	<	rf_Col = 0.0_dp
1276	<	rf_Temp = 0.0_dp
1277	<
1278	<	#endif
1279	<
1280	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1084	<	call clean_EAM()
1085	<	endif
1086	<
1087	<	rf = 0.0_dp
1088	<	tau_Temp = 0.0_dp
1089	<	virial_Temp = 0.0_dp
1090	<	end subroutine zero_work_arrays
1091	<
1092	<	function skipThisPair(atom1, atom2) result(skip_it)
1093	<	integer, intent(in) :: atom1
1094	<	integer, intent(in), optional :: atom2
1095	<	logical :: skip_it
1096	<	integer :: unique_id_1, unique_id_2
1097	<	integer :: me_i,me_j
1098	<	integer :: i
1099	<
1100	<	skip_it = .false.
1101	<
1102	<	!! there are a number of reasons to skip a pair or a particle
1103	<	!! mostly we do this to exclude atoms who are involved in short
1104	<	!! range interactions (bonds, bends, torsions), but we also need
1105	<	!! to exclude some overcounted interactions that result from
1106	<	!! the parallel decomposition
1107	<
1108	<	#ifdef IS_MPI
1109	<	!! in MPI, we have to look up the unique IDs for each atom
1110	<	unique_id_1 = AtomRowToGlobal(atom1)
1111	<	#else
1112	<	!! in the normal loop, the atom numbers are unique
1113	<	unique_id_1 = atom1
1253	>	q_Row = 0.0_dp
1254	>	q_Col = 0.0_dp
1255	>
1256	>	q_group_Row = 0.0_dp
1257	>	q_group_Col = 0.0_dp
1258	>
1259	>	eFrame_Row = 0.0_dp
1260	>	eFrame_Col = 0.0_dp
1261	>
1262	>	A_Row = 0.0_dp
1263	>	A_Col = 0.0_dp
1264	>
1265	>	f_Row = 0.0_dp
1266	>	f_Col = 0.0_dp
1267	>	f_Temp = 0.0_dp
1268	>
1269	>	t_Row = 0.0_dp
1270	>	t_Col = 0.0_dp
1271	>	t_Temp = 0.0_dp
1272	>
1273	>	pot_Row = 0.0_dp
1274	>	pot_Col = 0.0_dp
1275	>	pot_Temp = 0.0_dp
1276	>
1277	>	rf_Row = 0.0_dp
1278	>	rf_Col = 0.0_dp
1279	>	rf_Temp = 0.0_dp
1280	>
1281		#endif
1282	<
1283	<	!! We were called with only one atom, so just check the global exclude
1284	<	!! list for this atom
1285	<	if (.not. present(atom2)) then
1286	<	do i = 1, nExcludes_global
1287	<	if (excludesGlobal(i) == unique_id_1) then
1288	<	skip_it = .true.
1289	<	return
1290	<	end if
1291	<	end do
1292	<	return
1293	<	end if
1294	<
1282	>
1283	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1284	>	call clean_EAM()
1285	>	endif
1286	>
1287	>	rf = 0.0_dp
1288	>	tau_Temp = 0.0_dp
1289	>	virial_Temp = 0.0_dp
1290	>	end subroutine zero_work_arrays
1291	>
1292	>	function skipThisPair(atom1, atom2) result(skip_it)
1293	>	integer, intent(in) :: atom1
1294	>	integer, intent(in), optional :: atom2
1295	>	logical :: skip_it
1296	>	integer :: unique_id_1, unique_id_2
1297	>	integer :: me_i,me_j
1298	>	integer :: i
1299	>
1300	>	skip_it = .false.
1301	>
1302	>	!! there are a number of reasons to skip a pair or a particle
1303	>	!! mostly we do this to exclude atoms who are involved in short
1304	>	!! range interactions (bonds, bends, torsions), but we also need
1305	>	!! to exclude some overcounted interactions that result from
1306	>	!! the parallel decomposition
1307	>
1308		#ifdef IS_MPI
1309	<	unique_id_2 = AtomColToGlobal(atom2)
1309	>	!! in MPI, we have to look up the unique IDs for each atom
1310	>	unique_id_1 = AtomRowToGlobal(atom1)
1311		#else
1312	<	unique_id_2 = atom2
1312	>	!! in the normal loop, the atom numbers are unique
1313	>	unique_id_1 = atom1
1314		#endif
1315	<
1315	>
1316	>	!! We were called with only one atom, so just check the global exclude
1317	>	!! list for this atom
1318	>	if (.not. present(atom2)) then
1319	>	do i = 1, nExcludes_global
1320	>	if (excludesGlobal(i) == unique_id_1) then
1321	>	skip_it = .true.
1322	>	return
1323	>	end if
1324	>	end do
1325	>	return
1326	>	end if
1327	>
1328		#ifdef IS_MPI
1329	<	!! this situation should only arise in MPI simulations
1330	<	if (unique_id_1 == unique_id_2) then
1331	<	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
1329	>	unique_id_2 = AtomColToGlobal(atom2)
1330	>	#else
1331	>	unique_id_2 = atom2
1332		#endif
1333	<
1334	<	!! the rest of these situations can happen in all simulations:
1335	<	do i = 1, nExcludes_global
1336	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1337	<	(excludesGlobal(i) == unique_id_2)) then
1338	<	skip_it = .true.
1339	<	return
1340	<	endif
1341	<	enddo
1342	<
1343	<	do i = 1, nSkipsForAtom(atom1)
1344	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1345	<	skip_it = .true.
1346	<	return
1347	<	endif
1348	<	end do
1349	<
1350	<	return
1351	<	end function skipThisPair
1352	<
1353	<	function FF_UsesDirectionalAtoms() result(doesit)
1354	<	logical :: doesit
1355	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1356	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1357	<	end function FF_UsesDirectionalAtoms
1358	<
1359	<	function FF_RequiresPrepairCalc() result(doesit)
1360	<	logical :: doesit
1361	<	doesit = FF_uses_EAM
1362	<	end function FF_RequiresPrepairCalc
1363	<
1364	<	function FF_RequiresPostpairCalc() result(doesit)
1365	<	logical :: doesit
1366	<	doesit = FF_uses_RF
1367	<	end function FF_RequiresPostpairCalc
1368	<
1333	>
1334	>	#ifdef IS_MPI
1335	>	!! this situation should only arise in MPI simulations
1336	>	if (unique_id_1 == unique_id_2) then
1337	>	skip_it = .true.
1338	>	return
1339	>	end if
1340	>
1341	>	!! this prevents us from doing the pair on multiple processors
1342	>	if (unique_id_1 < unique_id_2) then
1343	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1344	>	skip_it = .true.
1345	>	return
1346	>	endif
1347	>	else
1348	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1349	>	skip_it = .true.
1350	>	return
1351	>	endif
1352	>	endif
1353	>	#endif
1354	>
1355	>	!! the rest of these situations can happen in all simulations:
1356	>	do i = 1, nExcludes_global
1357	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1358	>	(excludesGlobal(i) == unique_id_2)) then
1359	>	skip_it = .true.
1360	>	return
1361	>	endif
1362	>	enddo
1363	>
1364	>	do i = 1, nSkipsForAtom(atom1)
1365	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1366	>	skip_it = .true.
1367	>	return
1368	>	endif
1369	>	end do
1370	>
1371	>	return
1372	>	end function skipThisPair
1373	>
1374	>	function FF_UsesDirectionalAtoms() result(doesit)
1375	>	logical :: doesit
1376	>	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1377	>	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1378	>	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1379	>	end function FF_UsesDirectionalAtoms
1380	>
1381	>	function FF_RequiresPrepairCalc() result(doesit)
1382	>	logical :: doesit
1383	>	doesit = FF_uses_EAM
1384	>	end function FF_RequiresPrepairCalc
1385	>
1386	>	function FF_RequiresPostpairCalc() result(doesit)
1387	>	logical :: doesit
1388	>	doesit = FF_uses_RF
1389	>	end function FF_RequiresPostpairCalc
1390	>
1391		#ifdef PROFILE
1392	<	function getforcetime() result(totalforcetime)
1393	<	real(kind=dp) :: totalforcetime
1394	<	totalforcetime = forcetime
1395	<	end function getforcetime
1392	>	function getforcetime() result(totalforcetime)
1393	>	real(kind=dp) :: totalforcetime
1394	>	totalforcetime = forcetime
1395	>	end function getforcetime
1396		#endif
1196	–
1197	–	!! This cleans componets of force arrays belonging only to fortran
1397
1398	<	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
1398	>	!! This cleans componets of force arrays belonging only to fortran
1399
1400	<	!! Interfaces for C programs to module....
1400	>	subroutine add_stress_tensor(dpair, fpair)
1401
1402	<	subroutine initFortranFF(use_RF_c, thisStat)
1227	<	use doForces, ONLY: init_FF
1228	<	logical, intent(in) :: use_RF_c
1402	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1403
1404	<	integer, intent(out) :: thisStat
1405	<	call init_FF(use_RF_c, thisStat)
1404	>	! because the d vector is the rj - ri vector, and
1405	>	! because fx, fy, fz are the force on atom i, we need a
1406	>	! negative sign here:
1407
1408	<	end subroutine initFortranFF
1408	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1409	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1410	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1411	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1412	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1413	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1414	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1415	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1416	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1417
1418	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1419	<	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
1418	>	virial_Temp = virial_Temp + &
1419	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1420
1421	<	!! Stress Tensor
1422	<	real( kind = dp), dimension(9) :: tau
1423	<	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
1421	>	end subroutine add_stress_tensor
1422	>
1423	>	end module doForces

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