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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1628 by gezelter, Thu Oct 21 20:15:31 2004 UTC vs.
Revision 2306 by chrisfen, Fri Sep 16 20:37:05 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 1.2 2004-10-21 20:15:22 gezelter Exp $, $Date: 2004-10-21 20:15:22 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $
48	>	!! @version $Id: doForces.F90,v 1.45 2005-09-16 20:36:55 chrisfen Exp $, $Date: 2005-09-16 20:36:55 $, $Name: not supported by cvs2svn $, $Revision: 1.45 $
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
61	<	use charge_charge
20	<	use reaction_field
59	>	use sticky
60	>	use electrostatic_module
61	>	use reaction_field_module
62		use gb_pair
63	+	use shapes
64		use vector_class
65		use eam
66		use status
#	Line 31 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
38	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
41	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<	logical, save :: FF_uses_LJ
87	<	logical, save :: FF_uses_sticky
88	<	logical, save :: FF_uses_charges
89	<	logical, save :: FF_uses_dipoles
90	<	logical, save :: FF_uses_RF
91	<	logical, save :: FF_uses_GB
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>	logical, save :: haveRlist = .false.
89	>
90	>	logical, save :: FF_uses_DirectionalAtoms
91	>	logical, save :: FF_uses_Dipoles
92	>	logical, save :: FF_uses_GayBerne
93		logical, save :: FF_uses_EAM
94	<	logical, save :: SIM_uses_LJ
95	<	logical, save :: SIM_uses_sticky
52	<	logical, save :: SIM_uses_charges
53	<	logical, save :: SIM_uses_dipoles
54	<	logical, save :: SIM_uses_RF
55	<	logical, save :: SIM_uses_GB
94	>
95	>	logical, save :: SIM_uses_DirectionalAtoms
96		logical, save :: SIM_uses_EAM
97		logical, save :: SIM_requires_postpair_calc
98		logical, save :: SIM_requires_prepair_calc
59	–	logical, save :: SIM_uses_directional_atoms
99		logical, save :: SIM_uses_PBC
61	–	logical, save :: SIM_uses_molecular_cutoffs
100
101	<	real(kind=dp), save :: rlist, rlistsq
101	>	integer, save :: electrostaticSummationMethod
102
103		public :: init_FF
104	+	public :: setDefaultCutoffs
105		public :: do_force_loop
106	<	public :: setRlistDF
106	>	public :: createInteractionHash
107	>	public :: createGtypeCutoffMap
108	>	public :: getStickyCut
109	>	public :: getStickyPowerCut
110	>	public :: getGayBerneCut
111	>	public :: getEAMCut
112	>	public :: getShapeCut
113
114		#ifdef PROFILE
115		public :: getforcetime
#	Line 72 | Line 117 | module doForces
117		real :: forceTimeInitial, forceTimeFinal
118		integer :: nLoops
119		#endif
120	+
121	+	!! Variables for cutoff mapping and interaction mapping
122	+	! Bit hash to determine pair-pair interactions.
123	+	integer, dimension(:,:), allocatable :: InteractionHash
124	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
125	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
126	+	integer, dimension(:), allocatable :: groupToGtype
127	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
128	+	type ::gtypeCutoffs
129	+	real(kind=dp) :: rcut
130	+	real(kind=dp) :: rcutsq
131	+	real(kind=dp) :: rlistsq
132	+	end type gtypeCutoffs
133	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
134
135	<	type :: Properties
136	<	logical :: is_lj     = .false.
137	<	logical :: is_sticky = .false.
138	<	logical :: is_dp     = .false.
80	<	logical :: is_gb     = .false.
81	<	logical :: is_eam    = .false.
82	<	logical :: is_charge = .false.
83	<	real(kind=DP) :: charge = 0.0_DP
84	<	real(kind=DP) :: dipole_moment = 0.0_DP
85	<	end type Properties
86	<
87	<	type(Properties), dimension(:),allocatable :: PropertyMap
88	<
135	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
136	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
137	>	real(kind=dp),save :: rcuti
138	>
139		contains
140
141	<	subroutine setRlistDF( this_rlist )
92	<
93	<	real(kind=dp) :: this_rlist
94	<
95	<	rlist = this_rlist
96	<	rlistsq = rlist * rlist
97	<
98	<	haveRlist = .true.
99	<
100	<	end subroutine setRlistDF
101	<
102	<	subroutine createPropertyMap(status)
141	>	subroutine createInteractionHash(status)
142		integer :: nAtypes
143	<	integer :: status
143	>	integer, intent(out) :: status
144		integer :: i
145	<	logical :: thisProperty
146	<	real (kind=DP) :: thisDPproperty
145	>	integer :: j
146	>	integer :: iHash
147	>	!! Test Types
148	>	logical :: i_is_LJ
149	>	logical :: i_is_Elect
150	>	logical :: i_is_Sticky
151	>	logical :: i_is_StickyP
152	>	logical :: i_is_GB
153	>	logical :: i_is_EAM
154	>	logical :: i_is_Shape
155	>	logical :: j_is_LJ
156	>	logical :: j_is_Elect
157	>	logical :: j_is_Sticky
158	>	logical :: j_is_StickyP
159	>	logical :: j_is_GB
160	>	logical :: j_is_EAM
161	>	logical :: j_is_Shape
162	>	real(kind=dp) :: myRcut
163
164	<	status = 0
164	>	status = 0
165
166	+	if (.not. associated(atypes)) then
167	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
168	+	status = -1
169	+	return
170	+	endif
171	+
172		nAtypes = getSize(atypes)
173	<
173	>
174		if (nAtypes == 0) then
175		status = -1
176		return
177		end if
178	<
179	<	if (.not. allocated(PropertyMap)) then
180	<	allocate(PropertyMap(nAtypes))
178	>
179	>	if (.not. allocated(InteractionHash)) then
180	>	allocate(InteractionHash(nAtypes,nAtypes))
181		endif
182
183	+	if (.not. allocated(atypeMaxCutoff)) then
184	+	allocate(atypeMaxCutoff(nAtypes))
185	+	endif
186	+
187		do i = 1, nAtypes
188	<	call getElementProperty(atypes, i, "is_LJ", thisProperty)
189	<	PropertyMap(i)%is_LJ = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
192	<	PropertyMap(i)%is_Charge = thisProperty
193	<
194	<	if (thisProperty) then
130	<	call getElementProperty(atypes, i, "charge", thisDPproperty)
131	<	PropertyMap(i)%charge = thisDPproperty
132	<	endif
133	<
134	<	call getElementProperty(atypes, i, "is_DP", thisProperty)
135	<	PropertyMap(i)%is_DP = thisProperty
136	<
137	<	if (thisProperty) then
138	<	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
139	<	PropertyMap(i)%dipole_moment = thisDPproperty
140	<	endif
188	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
189	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
190	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
191	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
192	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
193	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
194	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
195
196	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
197	<	PropertyMap(i)%is_Sticky = thisProperty
198	<	call getElementProperty(atypes, i, "is_GB", thisProperty)
199	<	PropertyMap(i)%is_GB = thisProperty
200	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
201	<	PropertyMap(i)%is_EAM = thisProperty
196	>	do j = i, nAtypes
197	>
198	>	iHash = 0
199	>	myRcut = 0.0_dp
200	>
201	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
202	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
203	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
204	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
205	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
206	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
207	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
208	>
209	>	if (i_is_LJ .and. j_is_LJ) then
210	>	iHash = ior(iHash, LJ_PAIR)
211	>	endif
212	>
213	>	if (i_is_Elect .and. j_is_Elect) then
214	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
215	>	endif
216	>
217	>	if (i_is_Sticky .and. j_is_Sticky) then
218	>	iHash = ior(iHash, STICKY_PAIR)
219	>	endif
220	>
221	>	if (i_is_StickyP .and. j_is_StickyP) then
222	>	iHash = ior(iHash, STICKYPOWER_PAIR)
223	>	endif
224	>
225	>	if (i_is_EAM .and. j_is_EAM) then
226	>	iHash = ior(iHash, EAM_PAIR)
227	>	endif
228	>
229	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
230	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
231	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
232	>
233	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
234	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
235	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
236	>
237	>
238	>	InteractionHash(i,j) = iHash
239	>	InteractionHash(j,i) = iHash
240	>
241	>	end do
242	>
243		end do
244
245	<	havePropertyMap = .true.
245	>	haveInteractionHash = .true.
246	>	end subroutine createInteractionHash
247
248	<	end subroutine createPropertyMap
248	>	subroutine createGtypeCutoffMap(stat)
249	>
250	>	integer, intent(out), optional :: stat
251	>	logical :: i_is_LJ
252	>	logical :: i_is_Elect
253	>	logical :: i_is_Sticky
254	>	logical :: i_is_StickyP
255	>	logical :: i_is_GB
256	>	logical :: i_is_EAM
257	>	logical :: i_is_Shape
258	>	logical :: GtypeFound
259	>
260	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
261	>	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
262	>	integer :: nGroupsInRow
263	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
264	>	real(kind=dp) :: biggestAtypeCutoff
265	>
266	>	stat = 0
267	>	if (.not. haveInteractionHash) then
268	>	call createInteractionHash(myStatus)
269	>	if (myStatus .ne. 0) then
270	>	write(default_error, *) 'createInteractionHash failed in doForces!'
271	>	stat = -1
272	>	return
273	>	endif
274	>	endif
275	>	#ifdef IS_MPI
276	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
277	>	#endif
278	>	nAtypes = getSize(atypes)
279	>	! Set all of the initial cutoffs to zero.
280	>	atypeMaxCutoff = 0.0_dp
281	>	do i = 1, nAtypes
282	>	if (SimHasAtype(i)) then
283	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
284	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
285	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
286	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
287	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
288	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
289	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
290	>
291	>
292	>	if (i_is_LJ) then
293	>	thisRcut = getSigma(i) * 2.5_dp
294	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
295	>	endif
296	>	if (i_is_Elect) then
297	>	thisRcut = defaultRcut
298	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299	>	endif
300	>	if (i_is_Sticky) then
301	>	thisRcut = getStickyCut(i)
302	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303	>	endif
304	>	if (i_is_StickyP) then
305	>	thisRcut = getStickyPowerCut(i)
306	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307	>	endif
308	>	if (i_is_GB) then
309	>	thisRcut = getGayBerneCut(i)
310	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311	>	endif
312	>	if (i_is_EAM) then
313	>	thisRcut = getEAMCut(i)
314	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
315	>	endif
316	>	if (i_is_Shape) then
317	>	thisRcut = getShapeCut(i)
318	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
319	>	endif
320	>
321	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
322	>	biggestAtypeCutoff = atypeMaxCutoff(i)
323	>	endif
324	>	endif
325	>	enddo
326	>
327	>	nGroupTypes = 0
328	>
329	>	istart = 1
330	>	#ifdef IS_MPI
331	>	iend = nGroupsInRow
332	>	#else
333	>	iend = nGroups
334	>	#endif
335	>
336	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
337	>	if(.not.allocated(groupToGtype)) then
338	>	allocate(groupToGtype(iend))
339	>	allocate(groupMaxCutoff(iend))
340	>	allocate(gtypeMaxCutoff(iend))
341	>	groupMaxCutoff = 0.0_dp
342	>	gtypeMaxCutoff = 0.0_dp
343	>	endif
344	>	!! first we do a single loop over the cutoff groups to find the
345	>	!! largest cutoff for any atypes present in this group.  We also
346	>	!! create gtypes at this point.
347	>
348	>	tol = 1.0d-6
349	>
350	>	do i = istart, iend
351	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
352	>	groupMaxCutoff(i) = 0.0_dp
353	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
354	>	atom1 = groupListRow(ia)
355	>	#ifdef IS_MPI
356	>	me_i = atid_row(atom1)
357	>	#else
358	>	me_i = atid(atom1)
359	>	#endif
360	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
361	>	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
362	>	endif
363	>	enddo
364	>
365	>	if (nGroupTypes.eq.0) then
366	>	nGroupTypes = nGroupTypes + 1
367	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
368	>	groupToGtype(i) = nGroupTypes
369	>	else
370	>	GtypeFound = .false.
371	>	do g = 1, nGroupTypes
372	>	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
373	>	groupToGtype(i) = g
374	>	GtypeFound = .true.
375	>	endif
376	>	enddo
377	>	if (.not.GtypeFound) then
378	>	nGroupTypes = nGroupTypes + 1
379	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
380	>	groupToGtype(i) = nGroupTypes
381	>	endif
382	>	endif
383	>	enddo
384
385	+	!! allocate the gtypeCutoffMap here.
386	+	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
387	+	!! then we do a double loop over all the group TYPES to find the cutoff
388	+	!! map between groups of two types
389	+
390	+	do i = 1, nGroupTypes
391	+	do j = 1, nGroupTypes
392	+
393	+	select case(cutoffPolicy)
394	+	case(TRADITIONAL_CUTOFF_POLICY)
395	+	thisRcut = maxval(gtypeMaxCutoff)
396	+	case(MIX_CUTOFF_POLICY)
397	+	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
398	+	case(MAX_CUTOFF_POLICY)
399	+	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
400	+	case default
401	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
402	+	return
403	+	end select
404	+	gtypeCutoffMap(i,j)%rcut = thisRcut
405	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
406	+	skin = defaultRlist - defaultRcut
407	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
408	+
409	+	enddo
410	+	enddo
411	+
412	+	haveGtypeCutoffMap = .true.
413	+	end subroutine createGtypeCutoffMap
414	+
415	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
416	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
417	+	integer, intent(in) :: cutPolicy
418	+
419	+	defaultRcut = defRcut
420	+	defaultRsw = defRsw
421	+	defaultRlist = defRlist
422	+	cutoffPolicy = cutPolicy
423	+	rcuti = 1.0_dp / defaultRcut
424	+	end subroutine setDefaultCutoffs
425	+
426	+	subroutine setCutoffPolicy(cutPolicy)
427	+
428	+	integer, intent(in) :: cutPolicy
429	+	cutoffPolicy = cutPolicy
430	+	call createGtypeCutoffMap()
431	+	end subroutine setCutoffPolicy
432	+
433	+
434		subroutine setSimVariables()
435	<	SIM_uses_LJ = SimUsesLJ()
156	<	SIM_uses_sticky = SimUsesSticky()
157	<	SIM_uses_charges = SimUsesCharges()
158	<	SIM_uses_dipoles = SimUsesDipoles()
159	<	SIM_uses_RF = SimUsesRF()
160	<	SIM_uses_GB = SimUsesGB()
435	>	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
436		SIM_uses_EAM = SimUsesEAM()
437		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
438		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
164	–	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
439		SIM_uses_PBC = SimUsesPBC()
166	–	!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs()
440
441		haveSIMvariables = .true.
442
#	Line 176 | Line 449 | contains
449		integer :: myStatus
450
451		error = 0
179	–
180	–	if (.not. havePropertyMap) then
452
453	<	myStatus = 0
453	>	if (.not. haveInteractionHash) then
454	>	myStatus = 0
455	>	call createInteractionHash(myStatus)
456	>	if (myStatus .ne. 0) then
457	>	write(default_error, *) 'createInteractionHash failed in doForces!'
458	>	error = -1
459	>	return
460	>	endif
461	>	endif
462
463	<	call createPropertyMap(myStatus)
464	<
463	>	if (.not. haveGtypeCutoffMap) then
464	>	myStatus = 0
465	>	call createGtypeCutoffMap(myStatus)
466		if (myStatus .ne. 0) then
467	<	write(default_error, *) 'createPropertyMap failed in doForces!'
467	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
468		error = -1
469		return
470		endif
#	Line 194 | Line 474 | contains
474		call setSimVariables()
475		endif
476
477	<	if (.not. haveRlist) then
478	<	write(default_error, *) 'rList has not been set in doForces!'
479	<	error = -1
480	<	return
481	<	endif
477	>	!  if (.not. haveRlist) then
478	>	!     write(default_error, *) 'rList has not been set in doForces!'
479	>	!     error = -1
480	>	!     return
481	>	!  endif
482
483		if (.not. haveNeighborList) then
484		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 221 | Line 501 | contains
501		#endif
502		return
503		end subroutine doReadyCheck
224	–
504
226	–	subroutine init_FF(use_RF_c, thisStat)
505
506	<	logical, intent(in) :: use_RF_c
506	>	subroutine init_FF(thisESM, dampingAlpha, thisStat)
507
508	+	integer, intent(in) :: thisESM
509	+	real(kind=dp), intent(in) :: dampingAlpha
510		integer, intent(out) :: thisStat
511		integer :: my_status, nMatches
512		integer, pointer :: MatchList(:) => null()
#	Line 235 | Line 515 | contains
515		!! assume things are copacetic, unless they aren't
516		thisStat = 0
517
518	<	!! Fortran's version of a cast:
519	<	FF_uses_RF = use_RF_c
240	<
518	>	electrostaticSummationMethod = thisESM
519	>
520		!! init_FF is called *after* all of the atom types have been
521		!! defined in atype_module using the new_atype subroutine.
522		!!
523		!! this will scan through the known atypes and figure out what
524		!! interactions are used by the force field.
525	<
526	<	FF_uses_LJ = .false.
527	<	FF_uses_sticky = .false.
528	<	FF_uses_charges = .false.
250	<	FF_uses_dipoles = .false.
251	<	FF_uses_GB = .false.
525	>
526	>	FF_uses_DirectionalAtoms = .false.
527	>	FF_uses_Dipoles = .false.
528	>	FF_uses_GayBerne = .false.
529		FF_uses_EAM = .false.
530	+
531	+	call getMatchingElementList(atypes, "is_Directional", .true., &
532	+	nMatches, MatchList)
533	+	if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
534	+
535	+	call getMatchingElementList(atypes, "is_Dipole", .true., &
536	+	nMatches, MatchList)
537	+	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
538
539	<	call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
540	<	if (nMatches .gt. 0) FF_uses_LJ = .true.
541	<
542	<	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
258	<	if (nMatches .gt. 0) FF_uses_charges = .true.
259	<
260	<	call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
261	<	if (nMatches .gt. 0) FF_uses_dipoles = .true.
262	<
263	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
264	<	MatchList)
265	<	if (nMatches .gt. 0) FF_uses_Sticky = .true.
266	<
267	<	call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList)
268	<	if (nMatches .gt. 0) FF_uses_GB = .true.
269	<
539	>	call getMatchingElementList(atypes, "is_GayBerne", .true., &
540	>	nMatches, MatchList)
541	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
542	>
543		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
544		if (nMatches .gt. 0) FF_uses_EAM = .true.
545	<
546	<	!! Assume sanity (for the sake of argument)
545	>
546	>
547		haveSaneForceField = .true.
548	<
549	<	!! check to make sure the FF_uses_RF setting makes sense
550	<
551	<	if (FF_uses_dipoles) then
552	<	if (FF_uses_RF) then
548	>
549	>	!! check to make sure the reaction field setting makes sense
550	>
551	>	if (FF_uses_Dipoles) then
552	>	if (electrostaticSummationMethod == 3) then
553		dielect = getDielect()
554		call initialize_rf(dielect)
555		endif
556		else
557	<	if (FF_uses_RF) then
557	>	if (electrostaticSummationMethod == 3) then
558		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
559		thisStat = -1
560		haveSaneForceField = .false.
561		return
562		endif
290	–	endif
291	–
292	–	if (FF_uses_sticky) then
293	–	call check_sticky_FF(my_status)
294	–	if (my_status /= 0) then
295	–	thisStat = -1
296	–	haveSaneForceField = .false.
297	–	return
298	–	end if
563		endif
564
565		if (FF_uses_EAM) then
566	<	call init_EAM_FF(my_status)
566	>	call init_EAM_FF(my_status)
567		if (my_status /= 0) then
568		write(default_error, *) "init_EAM_FF returned a bad status"
569		thisStat = -1
#	Line 308 | Line 572 | contains
572		end if
573		endif
574
575	<	if (FF_uses_GB) then
575	>	if (FF_uses_GayBerne) then
576		call check_gb_pair_FF(my_status)
577		if (my_status .ne. 0) then
578		thisStat = -1
#	Line 317 | Line 581 | contains
581		endif
582		endif
583
320	–	if (FF_uses_GB .and. FF_uses_LJ) then
321	–	endif
322	–
584		if (.not. haveNeighborList) then
585		!! Create neighbor lists
586		call expandNeighborList(nLocal, my_status)
#	Line 329 | Line 590 | contains
590		return
591		endif
592		haveNeighborList = .true.
593	<	endif
594	<
593	>	endif
594	>
595		end subroutine init_FF
596	<
596	>
597
598		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
599		!------------------------------------------------------------->
600	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
600	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
601		do_pot_c, do_stress_c, error)
602		!! Position array provided by C, dimensioned by getNlocal
603		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 345 | Line 606 | contains
606		!! Rotation Matrix for each long range particle in simulation.
607		real( kind = dp), dimension(9, nLocal) :: A
608		!! Unit vectors for dipoles (lab frame)
609	<	real( kind = dp ), dimension(3,nLocal) :: u_l
609	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
610		!! Force array provided by C, dimensioned by getNlocal
611		real ( kind = dp ), dimension(3,nLocal) :: f
612		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 383 | Line 644 | contains
644		integer :: localError
645		integer :: propPack_i, propPack_j
646		integer :: loopStart, loopEnd, loop
647	<
647	>	integer :: iHash
648		real(kind=dp) :: listSkin = 1.0
649	<
649	>
650		!! initialize local variables
651	<
651	>
652		#ifdef IS_MPI
653		pot_local = 0.0_dp
654		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 397 | Line 658 | contains
658		#else
659		natoms = nlocal
660		#endif
661	<
661	>
662		call doReadyCheck(localError)
663		if ( localError .ne. 0 ) then
664		call handleError("do_force_loop", "Not Initialized")
#	Line 405 | Line 666 | contains
666		return
667		end if
668		call zero_work_arrays()
669	<
669	>
670		do_pot = do_pot_c
671		do_stress = do_stress_c
672	<
672	>
673		! Gather all information needed by all force loops:
674	<
674	>
675		#ifdef IS_MPI
676	<
676	>
677		call gather(q, q_Row, plan_atom_row_3d)
678		call gather(q, q_Col, plan_atom_col_3d)
679
680		call gather(q_group, q_group_Row, plan_group_row_3d)
681		call gather(q_group, q_group_Col, plan_group_col_3d)
682	<
683	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
684	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
685	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
686	<
682	>
683	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
684	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
685	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
686	>
687		call gather(A, A_Row, plan_atom_row_rotation)
688		call gather(A, A_Col, plan_atom_col_rotation)
689		endif
690	<
690	>
691		#endif
692	<
692	>
693		!! Begin force loop timing:
694		#ifdef PROFILE
695		call cpu_time(forceTimeInitial)
696		nloops = nloops + 1
697		#endif
698	<
698	>
699		loopEnd = PAIR_LOOP
700		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
701		loopStart = PREPAIR_LOOP
#	Line 449 | Line 710 | contains
710		if (loop .eq. loopStart) then
711		#ifdef IS_MPI
712		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
713	<	update_nlist)
713	>	update_nlist)
714		#else
715		call checkNeighborList(nGroups, q_group, listSkin, &
716	<	update_nlist)
716	>	update_nlist)
717		#endif
718		endif
719	<
719	>
720		if (update_nlist) then
721		!! save current configuration and construct neighbor list
722		#ifdef IS_MPI
#	Line 466 | Line 727 | contains
727		neighborListSize = size(list)
728		nlist = 0
729		endif
730	<
730	>
731		istart = 1
732		#ifdef IS_MPI
733		iend = nGroupsInRow
#	Line 476 | Line 737 | contains
737		outer: do i = istart, iend
738
739		if (update_nlist) point(i) = nlist + 1
740	<
740	>
741		n_in_i = groupStartRow(i+1) - groupStartRow(i)
742	<
742	>
743		if (update_nlist) then
744		#ifdef IS_MPI
745		jstart = 1
#	Line 493 | Line 754 | contains
754		! make sure group i has neighbors
755		if (jstart .gt. jend) cycle outer
756		endif
757	<
757	>
758		do jnab = jstart, jend
759		if (update_nlist) then
760		j = jnab
#	Line 502 | Line 763 | contains
763		endif
764
765		#ifdef IS_MPI
766	+	me_j = atid_col(j)
767		call get_interatomic_vector(q_group_Row(:,i), &
768		q_group_Col(:,j), d_grp, rgrpsq)
769		#else
770	+	me_j = atid(j)
771		call get_interatomic_vector(q_group(:,i), &
772		q_group(:,j), d_grp, rgrpsq)
773		#endif
774
775	<	if (rgrpsq < rlistsq) then
775	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
776		if (update_nlist) then
777		nlist = nlist + 1
778	<
778	>
779		if (nlist > neighborListSize) then
780		#ifdef IS_MPI
781		call expandNeighborList(nGroupsInRow, listerror)
#	Line 526 | Line 789 | contains
789		end if
790		neighborListSize = size(list)
791		endif
792	<
792	>
793		list(nlist) = j
794		endif
795	<
795	>
796		if (loop .eq. PAIR_LOOP) then
797		vij = 0.0d0
798		fij(1:3) = 0.0d0
799		endif
800	<
800	>
801		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
802		in_switching_region)
803	<
803	>
804		n_in_j = groupStartCol(j+1) - groupStartCol(j)
805	<
805	>
806		do ia = groupStartRow(i), groupStartRow(i+1)-1
807	<
807	>
808		atom1 = groupListRow(ia)
809	<
809	>
810		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
811	<
811	>
812		atom2 = groupListCol(jb)
813	<
813	>
814		if (skipThisPair(atom1, atom2)) cycle inner
815
816		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 567 | Line 830 | contains
830		#ifdef IS_MPI
831		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
832		rgrpsq, d_grp, do_pot, do_stress, &
833	<	u_l, A, f, t, pot_local)
833	>	eFrame, A, f, t, pot_local)
834		#else
835		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
836		rgrpsq, d_grp, do_pot, do_stress, &
837	<	u_l, A, f, t, pot)
837	>	eFrame, A, f, t, pot)
838		#endif
839		else
840		#ifdef IS_MPI
841		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
842		do_pot, &
843	<	u_l, A, f, t, pot_local, vpair, fpair)
843	>	eFrame, A, f, t, pot_local, vpair, fpair)
844		#else
845		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
846		do_pot,  &
847	<	u_l, A, f, t, pot, vpair, fpair)
847	>	eFrame, A, f, t, pot, vpair, fpair)
848		#endif
849
850		vij = vij + vpair
#	Line 589 | Line 852 | contains
852		endif
853		enddo inner
854		enddo
855	<
855	>
856		if (loop .eq. PAIR_LOOP) then
857		if (in_switching_region) then
858		swderiv = vij*dswdr/rgrp
859		fij(1) = fij(1) + swderiv*d_grp(1)
860		fij(2) = fij(2) + swderiv*d_grp(2)
861		fij(3) = fij(3) + swderiv*d_grp(3)
862	<
862	>
863		do ia=groupStartRow(i), groupStartRow(i+1)-1
864		atom1=groupListRow(ia)
865		mf = mfactRow(atom1)
#	Line 610 | Line 873 | contains
873		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
874		#endif
875		enddo
876	<
876	>
877		do jb=groupStartCol(j), groupStartCol(j+1)-1
878		atom2=groupListCol(jb)
879		mf = mfactCol(atom2)
#	Line 625 | Line 888 | contains
888		#endif
889		enddo
890		endif
891	<
891	>
892		if (do_stress) call add_stress_tensor(d_grp, fij)
893		endif
894		end if
895		enddo
896		enddo outer
897	<
897	>
898		if (update_nlist) then
899		#ifdef IS_MPI
900		point(nGroupsInRow + 1) = nlist + 1
#	Line 645 | Line 908 | contains
908		update_nlist = .false.
909		endif
910		endif
911	<
911	>
912		if (loop .eq. PREPAIR_LOOP) then
913		call do_preforce(nlocal, pot)
914		endif
915	<
915	>
916		enddo
917	<
917	>
918		!! Do timing
919		#ifdef PROFILE
920		call cpu_time(forceTimeFinal)
921		forceTime = forceTime + forceTimeFinal - forceTimeInitial
922		#endif
923	<
923	>
924		#ifdef IS_MPI
925		!!distribute forces
926	<
926	>
927		f_temp = 0.0_dp
928		call scatter(f_Row,f_temp,plan_atom_row_3d)
929		do i = 1,nlocal
930		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
931		end do
932	<
932	>
933		f_temp = 0.0_dp
934		call scatter(f_Col,f_temp,plan_atom_col_3d)
935		do i = 1,nlocal
936		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
937		end do
938	<
939	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
938	>
939	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
940		t_temp = 0.0_dp
941		call scatter(t_Row,t_temp,plan_atom_row_3d)
942		do i = 1,nlocal
#	Line 681 | Line 944 | contains
944		end do
945		t_temp = 0.0_dp
946		call scatter(t_Col,t_temp,plan_atom_col_3d)
947	<
947	>
948		do i = 1,nlocal
949		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
950		end do
951		endif
952	<
952	>
953		if (do_pot) then
954		! scatter/gather pot_row into the members of my column
955		call scatter(pot_Row, pot_Temp, plan_atom_row)
956	<
956	>
957		! scatter/gather pot_local into all other procs
958		! add resultant to get total pot
959		do i = 1, nlocal
960		pot_local = pot_local + pot_Temp(i)
961		enddo
962	<
962	>
963		pot_Temp = 0.0_DP
964	<
964	>
965		call scatter(pot_Col, pot_Temp, plan_atom_col)
966		do i = 1, nlocal
967		pot_local = pot_local + pot_Temp(i)
968		enddo
969	<
969	>
970		endif
971		#endif
972	<
972	>
973		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
974	<
975	<	if (FF_uses_RF .and. SIM_uses_RF) then
976	<
974	>
975	>	if (electrostaticSummationMethod == 3) then
976	>
977		#ifdef IS_MPI
978		call scatter(rf_Row,rf,plan_atom_row_3d)
979		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 718 | Line 981 | contains
981		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
982		end do
983		#endif
984	<
984	>
985		do i = 1, nLocal
986	<
986	>
987		rfpot = 0.0_DP
988		#ifdef IS_MPI
989		me_i = atid_row(i)
990		#else
991		me_i = atid(i)
992		#endif
993	+	iHash = InteractionHash(me_i,me_j)
994
995	<	if (PropertyMap(me_i)%is_DP) then
996	<
997	<	mu_i = PropertyMap(me_i)%dipole_moment
998	<
995	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
996	>
997	>	mu_i = getDipoleMoment(me_i)
998	>
999		!! The reaction field needs to include a self contribution
1000		!! to the field:
1001	<	call accumulate_self_rf(i, mu_i, u_l)
1001	>	call accumulate_self_rf(i, mu_i, eFrame)
1002		!! Get the reaction field contribution to the
1003		!! potential and torques:
1004	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1004	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1005		#ifdef IS_MPI
1006		pot_local = pot_local + rfpot
1007		#else
1008		pot = pot + rfpot
1009	<
1009	>
1010		#endif
1011	<	endif
1011	>	endif
1012		enddo
1013		endif
1014		endif
1015	<
1016	<
1015	>
1016	>
1017		#ifdef IS_MPI
1018	<
1018	>
1019		if (do_pot) then
1020		pot = pot + pot_local
1021		!! we assume the c code will do the allreduce to get the total potential
1022		!! we could do it right here if we needed to...
1023		endif
1024	<
1024	>
1025		if (do_stress) then
1026		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1027		mpi_comm_world,mpi_err)
1028		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1029		mpi_comm_world,mpi_err)
1030		endif
1031	<
1031	>
1032		#else
1033	<
1033	>
1034		if (do_stress) then
1035		tau = tau_Temp
1036		virial = virial_Temp
1037		endif
1038	<
1038	>
1039		#endif
1040	<
1040	>
1041		end subroutine do_force_loop
1042	<
1042	>
1043		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1044	<	u_l, A, f, t, pot, vpair, fpair)
1044	>	eFrame, A, f, t, pot, vpair, fpair)
1045
1046		real( kind = dp ) :: pot, vpair, sw
1047		real( kind = dp ), dimension(3) :: fpair
1048		real( kind = dp ), dimension(nLocal)   :: mfact
1049	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1049	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1050		real( kind = dp ), dimension(9,nLocal) :: A
1051		real( kind = dp ), dimension(3,nLocal) :: f
1052		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 794 | Line 1058 | contains
1058		real ( kind = dp ), intent(inout) :: d(3)
1059		integer :: me_i, me_j
1060
1061	+	integer :: iHash
1062	+
1063		r = sqrt(rijsq)
1064		vpair = 0.0d0
1065		fpair(1:3) = 0.0d0
#	Line 805 | Line 1071 | contains
1071		me_i = atid(i)
1072		me_j = atid(j)
1073		#endif
808	–
809	–	if (FF_uses_LJ .and. SIM_uses_LJ) then
810	–
811	–	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
812	–	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
813	–	endif
814	–
815	–	endif
816	–
817	–	if (FF_uses_charges .and. SIM_uses_charges) then
818	–
819	–	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
820	–	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
821	–	endif
822	–
823	–	endif
824	–
825	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
826	–
827	–	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
828	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
829	–	do_pot)
830	–	if (FF_uses_RF .and. SIM_uses_RF) then
831	–	call accumulate_rf(i, j, r, u_l, sw)
832	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
833	–	endif
834	–	endif
1074
1075	+	iHash = InteractionHash(me_i, me_j)
1076	+
1077	+	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1078	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1079		endif
1080
1081	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1081	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1082	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1083	>	pot, eFrame, f, t, do_pot)
1084
1085	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1086	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
1087	<	do_pot)
1085	>	if (electrostaticSummationMethod == 3) then
1086	>
1087	>	! CHECK ME (RF needs to know about all electrostatic types)
1088	>	call accumulate_rf(i, j, r, eFrame, sw)
1089	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1090		endif
1091
1092		endif
1093
1094	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1095	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1096	+	pot, A, f, t, do_pot)
1097	+	endif
1098
1099	<	if (FF_uses_GB .and. SIM_uses_GB) then
1100	<
1101	<	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
1102	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
852	<	do_pot)
853	<	endif
1099	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1100	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1101	>	pot, A, f, t, do_pot)
1102	>	endif
1103
1104	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1105	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1106	+	pot, A, f, t, do_pot)
1107		endif
1108	<
1109	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1110	<
1111	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
860	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
861	<	do_pot)
862	<	endif
863	<
1108	>
1109	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1110	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1111	>	!           pot, A, f, t, do_pot)
1112		endif
1113	+
1114	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1115	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1116	+	do_pot)
1117	+	endif
1118	+
1119	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1120	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1121	+	pot, A, f, t, do_pot)
1122	+	endif
1123	+
1124	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1125	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1126	+	pot, A, f, t, do_pot)
1127	+	endif
1128
1129		end subroutine do_pair
1130
1131		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1132	<	do_pot, do_stress, u_l, A, f, t, pot)
1132	>	do_pot, do_stress, eFrame, A, f, t, pot)
1133
1134	<	real( kind = dp ) :: pot, sw
1135	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1136	<	real (kind=dp), dimension(9,nLocal) :: A
1137	<	real (kind=dp), dimension(3,nLocal) :: f
1138	<	real (kind=dp), dimension(3,nLocal) :: t
876	<
877	<	logical, intent(inout) :: do_pot, do_stress
878	<	integer, intent(in) :: i, j
879	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
880	<	real ( kind = dp )                :: r, rc
881	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
882	<
883	<	logical :: is_EAM_i, is_EAM_j
884	<
885	<	integer :: me_i, me_j
886	<
1134	>	real( kind = dp ) :: pot, sw
1135	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1136	>	real (kind=dp), dimension(9,nLocal) :: A
1137	>	real (kind=dp), dimension(3,nLocal) :: f
1138	>	real (kind=dp), dimension(3,nLocal) :: t
1139
1140	+	logical, intent(inout) :: do_pot, do_stress
1141	+	integer, intent(in) :: i, j
1142	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1143	+	real ( kind = dp )                :: r, rc
1144	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1145	+
1146	+	integer :: me_i, me_j, iHash
1147	+
1148		r = sqrt(rijsq)
889	–	if (SIM_uses_molecular_cutoffs) then
890	–	rc = sqrt(rcijsq)
891	–	else
892	–	rc = r
893	–	endif
894	–
1149
1150		#ifdef IS_MPI
1151	<	me_i = atid_row(i)
1152	<	me_j = atid_col(j)
1151	>	me_i = atid_row(i)
1152	>	me_j = atid_col(j)
1153		#else
1154	<	me_i = atid(i)
1155	<	me_j = atid(j)
1154	>	me_i = atid(i)
1155	>	me_j = atid(j)
1156		#endif
1157	<
1158	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1159	<
1160	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1161	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1162	<
1163	<	endif
1164	<
1165	<	end subroutine do_prepair
1166	<
1167	<
1168	<	subroutine do_preforce(nlocal,pot)
1169	<	integer :: nlocal
1170	<	real( kind = dp ) :: pot
1171	<
1172	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1173	<	call calc_EAM_preforce_Frho(nlocal,pot)
1174	<	endif
1175	<
1176	<
1177	<	end subroutine do_preforce
1178	<
1179	<
1180	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1181	<
1182	<	real (kind = dp), dimension(3) :: q_i
1183	<	real (kind = dp), dimension(3) :: q_j
1184	<	real ( kind = dp ), intent(out) :: r_sq
1185	<	real( kind = dp ) :: d(3), scaled(3)
1186	<	integer i
1187	<
1188	<	d(1:3) = q_j(1:3) - q_i(1:3)
1189	<
1190	<	! Wrap back into periodic box if necessary
1191	<	if ( SIM_uses_PBC ) then
1192	<
1193	<	if( .not.boxIsOrthorhombic ) then
1194	<	! calc the scaled coordinates.
1195	<
1196	<	scaled = matmul(HmatInv, d)
1197	<
1198	<	! wrap the scaled coordinates
1199	<
1200	<	scaled = scaled  - anint(scaled)
1201	<
1202	<
1203	<	! calc the wrapped real coordinates from the wrapped scaled
1204	<	! coordinates
1205	<
1206	<	d = matmul(Hmat,scaled)
1207	<
1208	<	else
1209	<	! calc the scaled coordinates.
1210	<
1211	<	do i = 1, 3
1212	<	scaled(i) = d(i) * HmatInv(i,i)
1213	<
1214	<	! wrap the scaled coordinates
1215	<
1216	<	scaled(i) = scaled(i) - anint(scaled(i))
1217	<
1218	<	! calc the wrapped real coordinates from the wrapped scaled
1219	<	! coordinates
1220	<
1221	<	d(i) = scaled(i)*Hmat(i,i)
1222	<	enddo
1223	<	endif
1224	<
1225	<	endif
1226	<
1227	<	r_sq = dot_product(d,d)
1228	<
1229	<	end subroutine get_interatomic_vector
1230	<
1231	<	subroutine zero_work_arrays()
978	<
1157	>
1158	>	iHash = InteractionHash(me_i, me_j)
1159	>
1160	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1161	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1162	>	endif
1163	>
1164	>	end subroutine do_prepair
1165	>
1166	>
1167	>	subroutine do_preforce(nlocal,pot)
1168	>	integer :: nlocal
1169	>	real( kind = dp ) :: pot
1170	>
1171	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1172	>	call calc_EAM_preforce_Frho(nlocal,pot)
1173	>	endif
1174	>
1175	>
1176	>	end subroutine do_preforce
1177	>
1178	>
1179	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1180	>
1181	>	real (kind = dp), dimension(3) :: q_i
1182	>	real (kind = dp), dimension(3) :: q_j
1183	>	real ( kind = dp ), intent(out) :: r_sq
1184	>	real( kind = dp ) :: d(3), scaled(3)
1185	>	integer i
1186	>
1187	>	d(1:3) = q_j(1:3) - q_i(1:3)
1188	>
1189	>	! Wrap back into periodic box if necessary
1190	>	if ( SIM_uses_PBC ) then
1191	>
1192	>	if( .not.boxIsOrthorhombic ) then
1193	>	! calc the scaled coordinates.
1194	>
1195	>	scaled = matmul(HmatInv, d)
1196	>
1197	>	! wrap the scaled coordinates
1198	>
1199	>	scaled = scaled  - anint(scaled)
1200	>
1201	>
1202	>	! calc the wrapped real coordinates from the wrapped scaled
1203	>	! coordinates
1204	>
1205	>	d = matmul(Hmat,scaled)
1206	>
1207	>	else
1208	>	! calc the scaled coordinates.
1209	>
1210	>	do i = 1, 3
1211	>	scaled(i) = d(i) * HmatInv(i,i)
1212	>
1213	>	! wrap the scaled coordinates
1214	>
1215	>	scaled(i) = scaled(i) - anint(scaled(i))
1216	>
1217	>	! calc the wrapped real coordinates from the wrapped scaled
1218	>	! coordinates
1219	>
1220	>	d(i) = scaled(i)*Hmat(i,i)
1221	>	enddo
1222	>	endif
1223	>
1224	>	endif
1225	>
1226	>	r_sq = dot_product(d,d)
1227	>
1228	>	end subroutine get_interatomic_vector
1229	>
1230	>	subroutine zero_work_arrays()
1231	>
1232		#ifdef IS_MPI
980	–
981	–	q_Row = 0.0_dp
982	–	q_Col = 0.0_dp
1233
1234	<	q_group_Row = 0.0_dp
1235	<	q_group_Col = 0.0_dp
1236	<
1237	<	u_l_Row = 0.0_dp
1238	<	u_l_Col = 0.0_dp
1239	<
1240	<	A_Row = 0.0_dp
1241	<	A_Col = 0.0_dp
1242	<
1243	<	f_Row = 0.0_dp
1244	<	f_Col = 0.0_dp
1245	<	f_Temp = 0.0_dp
1246	<
1247	<	t_Row = 0.0_dp
1248	<	t_Col = 0.0_dp
1249	<	t_Temp = 0.0_dp
1250	<
1251	<	pot_Row = 0.0_dp
1252	<	pot_Col = 0.0_dp
1253	<	pot_Temp = 0.0_dp
1254	<
1255	<	rf_Row = 0.0_dp
1256	<	rf_Col = 0.0_dp
1257	<	rf_Temp = 0.0_dp
1258	<
1234	>	q_Row = 0.0_dp
1235	>	q_Col = 0.0_dp
1236	>
1237	>	q_group_Row = 0.0_dp
1238	>	q_group_Col = 0.0_dp
1239	>
1240	>	eFrame_Row = 0.0_dp
1241	>	eFrame_Col = 0.0_dp
1242	>
1243	>	A_Row = 0.0_dp
1244	>	A_Col = 0.0_dp
1245	>
1246	>	f_Row = 0.0_dp
1247	>	f_Col = 0.0_dp
1248	>	f_Temp = 0.0_dp
1249	>
1250	>	t_Row = 0.0_dp
1251	>	t_Col = 0.0_dp
1252	>	t_Temp = 0.0_dp
1253	>
1254	>	pot_Row = 0.0_dp
1255	>	pot_Col = 0.0_dp
1256	>	pot_Temp = 0.0_dp
1257	>
1258	>	rf_Row = 0.0_dp
1259	>	rf_Col = 0.0_dp
1260	>	rf_Temp = 0.0_dp
1261	>
1262		#endif
1263	<
1264	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1265	<	call clean_EAM()
1266	<	endif
1267	<
1268	<	rf = 0.0_dp
1269	<	tau_Temp = 0.0_dp
1270	<	virial_Temp = 0.0_dp
1271	<	end subroutine zero_work_arrays
1272	<
1273	<	function skipThisPair(atom1, atom2) result(skip_it)
1274	<	integer, intent(in) :: atom1
1275	<	integer, intent(in), optional :: atom2
1276	<	logical :: skip_it
1277	<	integer :: unique_id_1, unique_id_2
1278	<	integer :: me_i,me_j
1279	<	integer :: i
1280	<
1281	<	skip_it = .false.
1282	<
1283	<	!! there are a number of reasons to skip a pair or a particle
1284	<	!! mostly we do this to exclude atoms who are involved in short
1285	<	!! range interactions (bonds, bends, torsions), but we also need
1286	<	!! to exclude some overcounted interactions that result from
1287	<	!! the parallel decomposition
1288	<
1263	>
1264	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1265	>	call clean_EAM()
1266	>	endif
1267	>
1268	>	rf = 0.0_dp
1269	>	tau_Temp = 0.0_dp
1270	>	virial_Temp = 0.0_dp
1271	>	end subroutine zero_work_arrays
1272	>
1273	>	function skipThisPair(atom1, atom2) result(skip_it)
1274	>	integer, intent(in) :: atom1
1275	>	integer, intent(in), optional :: atom2
1276	>	logical :: skip_it
1277	>	integer :: unique_id_1, unique_id_2
1278	>	integer :: me_i,me_j
1279	>	integer :: i
1280	>
1281	>	skip_it = .false.
1282	>
1283	>	!! there are a number of reasons to skip a pair or a particle
1284	>	!! mostly we do this to exclude atoms who are involved in short
1285	>	!! range interactions (bonds, bends, torsions), but we also need
1286	>	!! to exclude some overcounted interactions that result from
1287	>	!! the parallel decomposition
1288	>
1289		#ifdef IS_MPI
1290	<	!! in MPI, we have to look up the unique IDs for each atom
1291	<	unique_id_1 = AtomRowToGlobal(atom1)
1290	>	!! in MPI, we have to look up the unique IDs for each atom
1291	>	unique_id_1 = AtomRowToGlobal(atom1)
1292		#else
1293	<	!! in the normal loop, the atom numbers are unique
1294	<	unique_id_1 = atom1
1293	>	!! in the normal loop, the atom numbers are unique
1294	>	unique_id_1 = atom1
1295		#endif
1296	<
1297	<	!! We were called with only one atom, so just check the global exclude
1298	<	!! list for this atom
1299	<	if (.not. present(atom2)) then
1300	<	do i = 1, nExcludes_global
1301	<	if (excludesGlobal(i) == unique_id_1) then
1302	<	skip_it = .true.
1303	<	return
1304	<	end if
1305	<	end do
1306	<	return
1307	<	end if
1308	<
1296	>
1297	>	!! We were called with only one atom, so just check the global exclude
1298	>	!! list for this atom
1299	>	if (.not. present(atom2)) then
1300	>	do i = 1, nExcludes_global
1301	>	if (excludesGlobal(i) == unique_id_1) then
1302	>	skip_it = .true.
1303	>	return
1304	>	end if
1305	>	end do
1306	>	return
1307	>	end if
1308	>
1309		#ifdef IS_MPI
1310	<	unique_id_2 = AtomColToGlobal(atom2)
1310	>	unique_id_2 = AtomColToGlobal(atom2)
1311		#else
1312	<	unique_id_2 = atom2
1312	>	unique_id_2 = atom2
1313		#endif
1314	<
1314	>
1315		#ifdef IS_MPI
1316	<	!! this situation should only arise in MPI simulations
1317	<	if (unique_id_1 == unique_id_2) then
1318	<	skip_it = .true.
1319	<	return
1320	<	end if
1321	<
1322	<	!! this prevents us from doing the pair on multiple processors
1323	<	if (unique_id_1 < unique_id_2) then
1324	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1325	<	skip_it = .true.
1326	<	return
1327	<	endif
1328	<	else
1329	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1330	<	skip_it = .true.
1331	<	return
1332	<	endif
1333	<	endif
1316	>	!! this situation should only arise in MPI simulations
1317	>	if (unique_id_1 == unique_id_2) then
1318	>	skip_it = .true.
1319	>	return
1320	>	end if
1321	>
1322	>	!! this prevents us from doing the pair on multiple processors
1323	>	if (unique_id_1 < unique_id_2) then
1324	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1325	>	skip_it = .true.
1326	>	return
1327	>	endif
1328	>	else
1329	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1330	>	skip_it = .true.
1331	>	return
1332	>	endif
1333	>	endif
1334		#endif
1335	<
1336	<	!! the rest of these situations can happen in all simulations:
1337	<	do i = 1, nExcludes_global
1338	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1339	<	(excludesGlobal(i) == unique_id_2)) then
1340	<	skip_it = .true.
1341	<	return
1342	<	endif
1343	<	enddo
1344	<
1345	<	do i = 1, nSkipsForAtom(atom1)
1346	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1347	<	skip_it = .true.
1348	<	return
1349	<	endif
1350	<	end do
1351	<
1352	<	return
1353	<	end function skipThisPair
1354	<
1355	<	function FF_UsesDirectionalAtoms() result(doesit)
1356	<	logical :: doesit
1357	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1358	<	FF_uses_GB .or. FF_uses_RF
1359	<	end function FF_UsesDirectionalAtoms
1360	<
1361	<	function FF_RequiresPrepairCalc() result(doesit)
1362	<	logical :: doesit
1363	<	doesit = FF_uses_EAM
1364	<	end function FF_RequiresPrepairCalc
1365	<
1366	<	function FF_RequiresPostpairCalc() result(doesit)
1367	<	logical :: doesit
1368	<	doesit = FF_uses_RF
1369	<	end function FF_RequiresPostpairCalc
1117	<
1335	>
1336	>	!! the rest of these situations can happen in all simulations:
1337	>	do i = 1, nExcludes_global
1338	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1339	>	(excludesGlobal(i) == unique_id_2)) then
1340	>	skip_it = .true.
1341	>	return
1342	>	endif
1343	>	enddo
1344	>
1345	>	do i = 1, nSkipsForAtom(atom1)
1346	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1347	>	skip_it = .true.
1348	>	return
1349	>	endif
1350	>	end do
1351	>
1352	>	return
1353	>	end function skipThisPair
1354	>
1355	>	function FF_UsesDirectionalAtoms() result(doesit)
1356	>	logical :: doesit
1357	>	doesit = FF_uses_DirectionalAtoms
1358	>	end function FF_UsesDirectionalAtoms
1359	>
1360	>	function FF_RequiresPrepairCalc() result(doesit)
1361	>	logical :: doesit
1362	>	doesit = FF_uses_EAM
1363	>	end function FF_RequiresPrepairCalc
1364	>
1365	>	function FF_RequiresPostpairCalc() result(doesit)
1366	>	logical :: doesit
1367	>	if (electrostaticSummationMethod == 3) doesit = .true.
1368	>	end function FF_RequiresPostpairCalc
1369	>
1370		#ifdef PROFILE
1371	<	function getforcetime() result(totalforcetime)
1372	<	real(kind=dp) :: totalforcetime
1373	<	totalforcetime = forcetime
1374	<	end function getforcetime
1371	>	function getforcetime() result(totalforcetime)
1372	>	real(kind=dp) :: totalforcetime
1373	>	totalforcetime = forcetime
1374	>	end function getforcetime
1375		#endif
1124	–
1125	–	!! This cleans componets of force arrays belonging only to fortran
1376
1377	<	subroutine add_stress_tensor(dpair, fpair)
1128	<
1129	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1130	<
1131	<	! because the d vector is the rj - ri vector, and
1132	<	! because fx, fy, fz are the force on atom i, we need a
1133	<	! negative sign here:
1134	<
1135	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1136	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1137	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1138	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1139	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1140	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1141	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1142	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1143	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1144	<
1145	<	virial_Temp = virial_Temp + &
1146	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1147	<
1148	<	end subroutine add_stress_tensor
1149	<
1150	<	end module doForces
1377	>	!! This cleans componets of force arrays belonging only to fortran
1378
1379	<	!! Interfaces for C programs to module....
1379	>	subroutine add_stress_tensor(dpair, fpair)
1380
1381	<	subroutine initFortranFF(use_RF_c, thisStat)
1155	<	use doForces, ONLY: init_FF
1156	<	logical, intent(in) :: use_RF_c
1381	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1382
1383	<	integer, intent(out) :: thisStat
1384	<	call init_FF(use_RF_c, thisStat)
1383	>	! because the d vector is the rj - ri vector, and
1384	>	! because fx, fy, fz are the force on atom i, we need a
1385	>	! negative sign here:
1386
1387	<	end subroutine initFortranFF
1387	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1388	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1389	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1390	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1391	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1392	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1393	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1394	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1395	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1396
1397	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1398	<	do_pot_c, do_stress_c, error)
1165	<
1166	<	use definitions, ONLY: dp
1167	<	use simulation
1168	<	use doForces, ONLY: do_force_loop
1169	<	!! Position array provided by C, dimensioned by getNlocal
1170	<	real ( kind = dp ), dimension(3, nLocal) :: q
1171	<	!! molecular center-of-mass position array
1172	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1173	<	!! Rotation Matrix for each long range particle in simulation.
1174	<	real( kind = dp), dimension(9, nLocal) :: A
1175	<	!! Unit vectors for dipoles (lab frame)
1176	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1177	<	!! Force array provided by C, dimensioned by getNlocal
1178	<	real ( kind = dp ), dimension(3,nLocal) :: f
1179	<	!! Torsion array provided by C, dimensioned by getNlocal
1180	<	real( kind = dp ), dimension(3,nLocal) :: t
1397	>	virial_Temp = virial_Temp + &
1398	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1399
1400	<	!! Stress Tensor
1401	<	real( kind = dp), dimension(9) :: tau
1402	<	real ( kind = dp ) :: pot
1185	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1186	<	integer :: error
1187	<
1188	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1189	<	do_pot_c, do_stress_c, error)
1190	<
1191	<	end subroutine doForceloop
1400	>	end subroutine add_stress_tensor
1401	>
1402	>	end module doForces

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