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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1634 by gezelter, Fri Oct 22 21:21:02 2004 UTC vs.
Revision 2301 by gezelter, Thu Sep 15 22:05:21 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 1.3 2004-10-22 21:20:53 gezelter Exp $, $Date: 2004-10-22 21:20:53 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $
48	>	!! @version $Id: doForces.F90,v 1.44 2005-09-15 22:05:17 gezelter Exp $, $Date: 2005-09-15 22:05:17 $, $Name: not supported by cvs2svn $, $Revision: 1.44 $
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	<
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_LennardJones
46	<	logical, save :: FF_uses_Electrostatic
47	<	logical, save :: FF_uses_charges
48	<	logical, save :: FF_uses_dipoles
49	<	logical, save :: FF_uses_sticky
91	>	logical, save :: FF_uses_Dipoles
92		logical, save :: FF_uses_GayBerne
93		logical, save :: FF_uses_EAM
52	–	logical, save :: FF_uses_Shapes
53	–	logical, save :: FF_uses_FLARB
94		logical, save :: FF_uses_RF
95
96		logical, save :: SIM_uses_DirectionalAtoms
57	–	logical, save :: SIM_uses_LennardJones
58	–	logical, save :: SIM_uses_Electrostatics
59	–	logical, save :: SIM_uses_Charges
60	–	logical, save :: SIM_uses_Dipoles
61	–	logical, save :: SIM_uses_Sticky
62	–	logical, save :: SIM_uses_GayBerne
97		logical, save :: SIM_uses_EAM
64	–	logical, save :: SIM_uses_Shapes
65	–	logical, save :: SIM_uses_FLARB
98		logical, save :: SIM_uses_RF
99		logical, save :: SIM_requires_postpair_calc
100		logical, save :: SIM_requires_prepair_calc
101		logical, save :: SIM_uses_PBC
70	–	logical, save :: SIM_uses_molecular_cutoffs
102
103	<	real(kind=dp), save :: rlist, rlistsq
103	>	integer, save :: corrMethod
104
105		public :: init_FF
106	+	public :: setDefaultCutoffs
107		public :: do_force_loop
108	<	public :: setRlistDF
108	>	public :: createInteractionHash
109	>	public :: createGtypeCutoffMap
110	>	public :: getStickyCut
111	>	public :: getStickyPowerCut
112	>	public :: getGayBerneCut
113	>	public :: getEAMCut
114	>	public :: getShapeCut
115
116		#ifdef PROFILE
117		public :: getforcetime
#	Line 81 | Line 119 | module doForces
119		real :: forceTimeInitial, forceTimeFinal
120		integer :: nLoops
121		#endif
122	+
123	+	!! Variables for cutoff mapping and interaction mapping
124	+	! Bit hash to determine pair-pair interactions.
125	+	integer, dimension(:,:), allocatable :: InteractionHash
126	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
127	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
128	+	integer, dimension(:), allocatable :: groupToGtype
129	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
130	+	type ::gtypeCutoffs
131	+	real(kind=dp) :: rcut
132	+	real(kind=dp) :: rcutsq
133	+	real(kind=dp) :: rlistsq
134	+	end type gtypeCutoffs
135	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
136
137	<	type :: Properties
138	<	logical :: is_Directional   = .false.
139	<	logical :: is_LennardJones  = .false.
140	<	logical :: is_Electrostatic = .false.
89	<	logical :: is_Charge        = .false.
90	<	logical :: is_Dipole        = .false.
91	<	logical :: is_Sticky        = .false.
92	<	logical :: is_GayBerne      = .false.
93	<	logical :: is_EAM           = .false.
94	<	logical :: is_Shape         = .false.
95	<	logical :: is_FLARB         = .false.
96	<	end type Properties
97	<
98	<	type(Properties), dimension(:),allocatable :: PropertyMap
99	<
137	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
138	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
139	>	real(kind=dp),save :: rcuti
140	>
141		contains
142
143	<	subroutine setRlistDF( this_rlist )
103	<
104	<	real(kind=dp) :: this_rlist
105	<
106	<	rlist = this_rlist
107	<	rlistsq = rlist * rlist
108	<
109	<	haveRlist = .true.
110	<
111	<	end subroutine setRlistDF
112	<
113	<	subroutine createPropertyMap(status)
143	>	subroutine createInteractionHash(status)
144		integer :: nAtypes
145	<	integer :: status
145	>	integer, intent(out) :: status
146		integer :: i
147	<	logical :: thisProperty
148	<	real (kind=DP) :: thisDPproperty
147	>	integer :: j
148	>	integer :: iHash
149	>	!! Test Types
150	>	logical :: i_is_LJ
151	>	logical :: i_is_Elect
152	>	logical :: i_is_Sticky
153	>	logical :: i_is_StickyP
154	>	logical :: i_is_GB
155	>	logical :: i_is_EAM
156	>	logical :: i_is_Shape
157	>	logical :: j_is_LJ
158	>	logical :: j_is_Elect
159	>	logical :: j_is_Sticky
160	>	logical :: j_is_StickyP
161	>	logical :: j_is_GB
162	>	logical :: j_is_EAM
163	>	logical :: j_is_Shape
164	>	real(kind=dp) :: myRcut
165
166	<	status = 0
166	>	status = 0
167
168	+	if (.not. associated(atypes)) then
169	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
170	+	status = -1
171	+	return
172	+	endif
173	+
174		nAtypes = getSize(atypes)
175	<
175	>
176		if (nAtypes == 0) then
177		status = -1
178		return
179		end if
180	<
181	<	if (.not. allocated(PropertyMap)) then
182	<	allocate(PropertyMap(nAtypes))
180	>
181	>	if (.not. allocated(InteractionHash)) then
182	>	allocate(InteractionHash(nAtypes,nAtypes))
183		endif
184
185	+	if (.not. allocated(atypeMaxCutoff)) then
186	+	allocate(atypeMaxCutoff(nAtypes))
187	+	endif
188	+
189		do i = 1, nAtypes
190	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
191	<	PropertyMap(i)%is_Directional = thisProperty
190	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
191	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
192	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
193	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
194	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
195	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
196	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
197
198	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
138	<	PropertyMap(i)%is_LennardJones = thisProperty
139	<
140	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
141	<	PropertyMap(i)%is_Electrostatic = thisProperty
198	>	do j = i, nAtypes
199
200	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
201	<	PropertyMap(i)%is_Charge = thisProperty
145	<
146	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
147	<	PropertyMap(i)%is_Dipole = thisProperty
200	>	iHash = 0
201	>	myRcut = 0.0_dp
202
203	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
204	<	PropertyMap(i)%is_Sticky = thisProperty
203	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
204	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
205	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
206	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
207	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
208	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
209	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
210
211	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
212	<	PropertyMap(i)%is_GayBerne = thisProperty
211	>	if (i_is_LJ .and. j_is_LJ) then
212	>	iHash = ior(iHash, LJ_PAIR)
213	>	endif
214	>
215	>	if (i_is_Elect .and. j_is_Elect) then
216	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
217	>	endif
218	>
219	>	if (i_is_Sticky .and. j_is_Sticky) then
220	>	iHash = ior(iHash, STICKY_PAIR)
221	>	endif
222
223	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
224	<	PropertyMap(i)%is_EAM = thisProperty
223	>	if (i_is_StickyP .and. j_is_StickyP) then
224	>	iHash = ior(iHash, STICKYPOWER_PAIR)
225	>	endif
226
227	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
228	<	PropertyMap(i)%is_Shape = thisProperty
227	>	if (i_is_EAM .and. j_is_EAM) then
228	>	iHash = ior(iHash, EAM_PAIR)
229	>	endif
230
231	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
232	<	PropertyMap(i)%is_FLARB = thisProperty
231	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
232	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
233	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
234	>
235	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
236	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
237	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
238	>
239	>
240	>	InteractionHash(i,j) = iHash
241	>	InteractionHash(j,i) = iHash
242	>
243	>	end do
244	>
245		end do
246
247	<	havePropertyMap = .true.
247	>	haveInteractionHash = .true.
248	>	end subroutine createInteractionHash
249
250	<	end subroutine createPropertyMap
250	>	subroutine createGtypeCutoffMap(stat)
251	>
252	>	integer, intent(out), optional :: stat
253	>	logical :: i_is_LJ
254	>	logical :: i_is_Elect
255	>	logical :: i_is_Sticky
256	>	logical :: i_is_StickyP
257	>	logical :: i_is_GB
258	>	logical :: i_is_EAM
259	>	logical :: i_is_Shape
260	>	logical :: GtypeFound
261	>
262	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
263	>	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
264	>	integer :: nGroupsInRow
265	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
266	>	real(kind=dp) :: biggestAtypeCutoff
267	>
268	>	stat = 0
269	>	if (.not. haveInteractionHash) then
270	>	call createInteractionHash(myStatus)
271	>	if (myStatus .ne. 0) then
272	>	write(default_error, *) 'createInteractionHash failed in doForces!'
273	>	stat = -1
274	>	return
275	>	endif
276	>	endif
277	>	#ifdef IS_MPI
278	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
279	>	#endif
280	>	nAtypes = getSize(atypes)
281	>	! Set all of the initial cutoffs to zero.
282	>	atypeMaxCutoff = 0.0_dp
283	>	do i = 1, nAtypes
284	>	if (SimHasAtype(i)) then
285	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
286	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
287	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
288	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
289	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
290	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
291	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
292	>
293	>
294	>	if (i_is_LJ) then
295	>	thisRcut = getSigma(i) * 2.5_dp
296	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
297	>	endif
298	>	if (i_is_Elect) then
299	>	thisRcut = defaultRcut
300	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
301	>	endif
302	>	if (i_is_Sticky) then
303	>	thisRcut = getStickyCut(i)
304	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
305	>	endif
306	>	if (i_is_StickyP) then
307	>	thisRcut = getStickyPowerCut(i)
308	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
309	>	endif
310	>	if (i_is_GB) then
311	>	thisRcut = getGayBerneCut(i)
312	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
313	>	endif
314	>	if (i_is_EAM) then
315	>	thisRcut = getEAMCut(i)
316	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
317	>	endif
318	>	if (i_is_Shape) then
319	>	thisRcut = getShapeCut(i)
320	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	>	endif
322	>
323	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
324	>	biggestAtypeCutoff = atypeMaxCutoff(i)
325	>	endif
326	>	endif
327	>	enddo
328	>
329	>	nGroupTypes = 0
330	>
331	>	istart = 1
332	>	#ifdef IS_MPI
333	>	iend = nGroupsInRow
334	>	#else
335	>	iend = nGroups
336	>	#endif
337	>
338	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
339	>	if(.not.allocated(groupToGtype)) then
340	>	allocate(groupToGtype(iend))
341	>	allocate(groupMaxCutoff(iend))
342	>	allocate(gtypeMaxCutoff(iend))
343	>	groupMaxCutoff = 0.0_dp
344	>	gtypeMaxCutoff = 0.0_dp
345	>	endif
346	>	!! first we do a single loop over the cutoff groups to find the
347	>	!! largest cutoff for any atypes present in this group.  We also
348	>	!! create gtypes at this point.
349	>
350	>	tol = 1.0d-6
351	>
352	>	do i = istart, iend
353	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
354	>	groupMaxCutoff(i) = 0.0_dp
355	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
356	>	atom1 = groupListRow(ia)
357	>	#ifdef IS_MPI
358	>	me_i = atid_row(atom1)
359	>	#else
360	>	me_i = atid(atom1)
361	>	#endif
362	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
363	>	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
364	>	endif
365	>	enddo
366	>
367	>	if (nGroupTypes.eq.0) then
368	>	nGroupTypes = nGroupTypes + 1
369	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
370	>	groupToGtype(i) = nGroupTypes
371	>	else
372	>	GtypeFound = .false.
373	>	do g = 1, nGroupTypes
374	>	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
375	>	groupToGtype(i) = g
376	>	GtypeFound = .true.
377	>	endif
378	>	enddo
379	>	if (.not.GtypeFound) then
380	>	nGroupTypes = nGroupTypes + 1
381	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
382	>	groupToGtype(i) = nGroupTypes
383	>	endif
384	>	endif
385	>	enddo
386	>
387	>	!! allocate the gtypeCutoffMap here.
388	>	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
389	>	!! then we do a double loop over all the group TYPES to find the cutoff
390	>	!! map between groups of two types
391	>
392	>	do i = 1, nGroupTypes
393	>	do j = 1, nGroupTypes
394	>
395	>	select case(cutoffPolicy)
396	>	case(TRADITIONAL_CUTOFF_POLICY)
397	>	thisRcut = maxval(gtypeMaxCutoff)
398	>	case(MIX_CUTOFF_POLICY)
399	>	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
400	>	case(MAX_CUTOFF_POLICY)
401	>	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
402	>	case default
403	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
404	>	return
405	>	end select
406	>	gtypeCutoffMap(i,j)%rcut = thisRcut
407	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
408	>	skin = defaultRlist - defaultRcut
409	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
410
411	+	enddo
412	+	enddo
413	+
414	+	haveGtypeCutoffMap = .true.
415	+	end subroutine createGtypeCutoffMap
416	+
417	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
418	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
419	+	integer, intent(in) :: cutPolicy
420	+
421	+	defaultRcut = defRcut
422	+	defaultRsw = defRsw
423	+	defaultRlist = defRlist
424	+	cutoffPolicy = cutPolicy
425	+	rcuti = 1.0_dp / defaultRcut
426	+	end subroutine setDefaultCutoffs
427	+
428	+	subroutine setCutoffPolicy(cutPolicy)
429	+
430	+	integer, intent(in) :: cutPolicy
431	+	cutoffPolicy = cutPolicy
432	+	call createGtypeCutoffMap()
433	+	end subroutine setCutoffPolicy
434	+
435	+
436		subroutine setSimVariables()
437		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
171	–	SIM_uses_LennardJones = SimUsesLennardJones()
172	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
173	–	SIM_uses_Charges = SimUsesCharges()
174	–	SIM_uses_Dipoles = SimUsesDipoles()
175	–	SIM_uses_Sticky = SimUsesSticky()
176	–	SIM_uses_GayBerne = SimUsesGayBerne()
438		SIM_uses_EAM = SimUsesEAM()
178	–	SIM_uses_Shapes = SimUsesShapes()
179	–	SIM_uses_FLARB = SimUsesFLARB()
180	–	SIM_uses_RF = SimUsesRF()
439		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
440		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
441		SIM_uses_PBC = SimUsesPBC()
442	+	SIM_uses_RF = SimUsesRF()
443
444		haveSIMvariables = .true.
445
#	Line 193 | Line 452 | contains
452		integer :: myStatus
453
454		error = 0
196	–
197	–	if (.not. havePropertyMap) then
455
456	<	myStatus = 0
456	>	if (.not. haveInteractionHash) then
457	>	myStatus = 0
458	>	call createInteractionHash(myStatus)
459	>	if (myStatus .ne. 0) then
460	>	write(default_error, *) 'createInteractionHash failed in doForces!'
461	>	error = -1
462	>	return
463	>	endif
464	>	endif
465
466	<	call createPropertyMap(myStatus)
467	<
466	>	if (.not. haveGtypeCutoffMap) then
467	>	myStatus = 0
468	>	call createGtypeCutoffMap(myStatus)
469		if (myStatus .ne. 0) then
470	<	write(default_error, *) 'createPropertyMap failed in doForces!'
470	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
471		error = -1
472		return
473		endif
#	Line 211 | Line 477 | contains
477		call setSimVariables()
478		endif
479
480	<	if (.not. haveRlist) then
481	<	write(default_error, *) 'rList has not been set in doForces!'
482	<	error = -1
483	<	return
484	<	endif
480	>	!  if (.not. haveRlist) then
481	>	!     write(default_error, *) 'rList has not been set in doForces!'
482	>	!     error = -1
483	>	!     return
484	>	!  endif
485
486		if (.not. haveNeighborList) then
487		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 238 | Line 504 | contains
504		#endif
505		return
506		end subroutine doReadyCheck
241	–
507
243	–	subroutine init_FF(use_RF_c, thisStat)
508
509	<	logical, intent(in) :: use_RF_c
509	>	subroutine init_FF(use_RF, correctionMethod, dampingAlpha, thisStat)
510
511	+	logical, intent(in) :: use_RF
512	+	integer, intent(in) :: correctionMethod
513	+	real(kind=dp), intent(in) :: dampingAlpha
514		integer, intent(out) :: thisStat
515		integer :: my_status, nMatches
516		integer, pointer :: MatchList(:) => null()
#	Line 253 | Line 520 | contains
520		thisStat = 0
521
522		!! Fortran's version of a cast:
523	<	FF_uses_RF = use_RF_c
524	<
523	>	FF_uses_RF = use_RF
524	>
525	>
526		!! init_FF is called *after* all of the atom types have been
527		!! defined in atype_module using the new_atype subroutine.
528		!!
529		!! this will scan through the known atypes and figure out what
530		!! interactions are used by the force field.
531	<
531	>
532		FF_uses_DirectionalAtoms = .false.
265	–	FF_uses_LennardJones = .false.
266	–	FF_uses_Electrostatic = .false.
267	–	FF_uses_Charges = .false.
533		FF_uses_Dipoles = .false.
269	–	FF_uses_Sticky = .false.
534		FF_uses_GayBerne = .false.
535		FF_uses_EAM = .false.
536	<	FF_uses_Shapes = .false.
273	<	FF_uses_FLARB = .false.
274	<
536	>
537		call getMatchingElementList(atypes, "is_Directional", .true., &
538		nMatches, MatchList)
539		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
540
279	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
280	–	nMatches, MatchList)
281	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
282	–
283	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
284	–	nMatches, MatchList)
285	–	if (nMatches .gt. 0) then
286	–	FF_uses_Electrostatic = .true.
287	–	endif
288	–
289	–	call getMatchingElementList(atypes, "is_Charge", .true., &
290	–	nMatches, MatchList)
291	–	if (nMatches .gt. 0) then
292	–	FF_uses_charges = .true.
293	–	FF_uses_electrostatic = .true.
294	–	endif
295	–
541		call getMatchingElementList(atypes, "is_Dipole", .true., &
542		nMatches, MatchList)
543	<	if (nMatches .gt. 0) then
299	<	FF_uses_dipoles = .true.
300	<	FF_uses_electrostatic = .true.
301	<	FF_uses_DirectionalAtoms = .true.
302	<	endif
543	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
544
304	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
305	–	MatchList)
306	–	if (nMatches .gt. 0) then
307	–	FF_uses_Sticky = .true.
308	–	FF_uses_DirectionalAtoms = .true.
309	–	endif
310	–
545		call getMatchingElementList(atypes, "is_GayBerne", .true., &
546		nMatches, MatchList)
547	<	if (nMatches .gt. 0) then
548	<	FF_uses_GayBerne = .true.
315	<	FF_uses_DirectionalAtoms = .true.
316	<	endif
317	<
547	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
548	>
549		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
550		if (nMatches .gt. 0) FF_uses_EAM = .true.
320	–
321	–	call getMatchingElementList(atypes, "is_Shape", .true., &
322	–	nMatches, MatchList)
323	–	if (nMatches .gt. 0) then
324	–	FF_uses_Shapes = .true.
325	–	FF_uses_DirectionalAtoms = .true.
326	–	endif
551
328	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
329	–	nMatches, MatchList)
330	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
552
332	–	!! Assume sanity (for the sake of argument)
553		haveSaneForceField = .true.
554	<
554	>
555		!! check to make sure the FF_uses_RF setting makes sense
556	<
557	<	if (FF_uses_dipoles) then
556	>
557	>	if (FF_uses_Dipoles) then
558		if (FF_uses_RF) then
559		dielect = getDielect()
560		call initialize_rf(dielect)
561		endif
562		else
563	<	if (FF_uses_RF) then
563	>	if ((corrMethod == 3) .or. FF_uses_RF) then
564		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
565		thisStat = -1
566		haveSaneForceField = .false.
567		return
568		endif
349	–	endif
350	–
351	–	if (FF_uses_sticky) then
352	–	call check_sticky_FF(my_status)
353	–	if (my_status /= 0) then
354	–	thisStat = -1
355	–	haveSaneForceField = .false.
356	–	return
357	–	end if
569		endif
570
571		if (FF_uses_EAM) then
572	<	call init_EAM_FF(my_status)
572	>	call init_EAM_FF(my_status)
573		if (my_status /= 0) then
574		write(default_error, *) "init_EAM_FF returned a bad status"
575		thisStat = -1
#	Line 376 | Line 587 | contains
587		endif
588		endif
589
379	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
380	–	endif
381	–
590		if (.not. haveNeighborList) then
591		!! Create neighbor lists
592		call expandNeighborList(nLocal, my_status)
#	Line 388 | Line 596 | contains
596		return
597		endif
598		haveNeighborList = .true.
599	<	endif
600	<
599	>	endif
600	>
601		end subroutine init_FF
394	–
602
603	+
604		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
605		!------------------------------------------------------------->
606	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
606	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
607		do_pot_c, do_stress_c, error)
608		!! Position array provided by C, dimensioned by getNlocal
609		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 404 | Line 612 | contains
612		!! Rotation Matrix for each long range particle in simulation.
613		real( kind = dp), dimension(9, nLocal) :: A
614		!! Unit vectors for dipoles (lab frame)
615	<	real( kind = dp ), dimension(3,nLocal) :: u_l
615	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
616		!! Force array provided by C, dimensioned by getNlocal
617		real ( kind = dp ), dimension(3,nLocal) :: f
618		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 442 | Line 650 | contains
650		integer :: localError
651		integer :: propPack_i, propPack_j
652		integer :: loopStart, loopEnd, loop
653	<
653	>	integer :: iHash
654		real(kind=dp) :: listSkin = 1.0
655	<
655	>
656		!! initialize local variables
657	<
657	>
658		#ifdef IS_MPI
659		pot_local = 0.0_dp
660		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 456 | Line 664 | contains
664		#else
665		natoms = nlocal
666		#endif
667	<
667	>
668		call doReadyCheck(localError)
669		if ( localError .ne. 0 ) then
670		call handleError("do_force_loop", "Not Initialized")
#	Line 464 | Line 672 | contains
672		return
673		end if
674		call zero_work_arrays()
675	<
675	>
676		do_pot = do_pot_c
677		do_stress = do_stress_c
678	<
678	>
679		! Gather all information needed by all force loops:
680	<
680	>
681		#ifdef IS_MPI
682	<
682	>
683		call gather(q, q_Row, plan_atom_row_3d)
684		call gather(q, q_Col, plan_atom_col_3d)
685
686		call gather(q_group, q_group_Row, plan_group_row_3d)
687		call gather(q_group, q_group_Col, plan_group_col_3d)
688	<
688	>
689		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
690	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
691	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
692	<
690	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
691	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
692	>
693		call gather(A, A_Row, plan_atom_row_rotation)
694		call gather(A, A_Col, plan_atom_col_rotation)
695		endif
696	<
696	>
697		#endif
698	<
698	>
699		!! Begin force loop timing:
700		#ifdef PROFILE
701		call cpu_time(forceTimeInitial)
702		nloops = nloops + 1
703		#endif
704	<
704	>
705		loopEnd = PAIR_LOOP
706		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
707		loopStart = PREPAIR_LOOP
#	Line 508 | Line 716 | contains
716		if (loop .eq. loopStart) then
717		#ifdef IS_MPI
718		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
719	<	update_nlist)
719	>	update_nlist)
720		#else
721		call checkNeighborList(nGroups, q_group, listSkin, &
722	<	update_nlist)
722	>	update_nlist)
723		#endif
724		endif
725	<
725	>
726		if (update_nlist) then
727		!! save current configuration and construct neighbor list
728		#ifdef IS_MPI
#	Line 525 | Line 733 | contains
733		neighborListSize = size(list)
734		nlist = 0
735		endif
736	<
736	>
737		istart = 1
738		#ifdef IS_MPI
739		iend = nGroupsInRow
#	Line 535 | Line 743 | contains
743		outer: do i = istart, iend
744
745		if (update_nlist) point(i) = nlist + 1
746	<
746	>
747		n_in_i = groupStartRow(i+1) - groupStartRow(i)
748	<
748	>
749		if (update_nlist) then
750		#ifdef IS_MPI
751		jstart = 1
#	Line 552 | Line 760 | contains
760		! make sure group i has neighbors
761		if (jstart .gt. jend) cycle outer
762		endif
763	<
763	>
764		do jnab = jstart, jend
765		if (update_nlist) then
766		j = jnab
#	Line 561 | Line 769 | contains
769		endif
770
771		#ifdef IS_MPI
772	+	me_j = atid_col(j)
773		call get_interatomic_vector(q_group_Row(:,i), &
774		q_group_Col(:,j), d_grp, rgrpsq)
775		#else
776	+	me_j = atid(j)
777		call get_interatomic_vector(q_group(:,i), &
778		q_group(:,j), d_grp, rgrpsq)
779		#endif
780
781	<	if (rgrpsq < rlistsq) then
781	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
782		if (update_nlist) then
783		nlist = nlist + 1
784	<
784	>
785		if (nlist > neighborListSize) then
786		#ifdef IS_MPI
787		call expandNeighborList(nGroupsInRow, listerror)
#	Line 585 | Line 795 | contains
795		end if
796		neighborListSize = size(list)
797		endif
798	<
798	>
799		list(nlist) = j
800		endif
801	<
801	>
802		if (loop .eq. PAIR_LOOP) then
803		vij = 0.0d0
804		fij(1:3) = 0.0d0
805		endif
806	<
806	>
807		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
808		in_switching_region)
809	<
809	>
810		n_in_j = groupStartCol(j+1) - groupStartCol(j)
811	<
811	>
812		do ia = groupStartRow(i), groupStartRow(i+1)-1
813	<
813	>
814		atom1 = groupListRow(ia)
815	<
815	>
816		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
817	<
817	>
818		atom2 = groupListCol(jb)
819	<
819	>
820		if (skipThisPair(atom1, atom2)) cycle inner
821
822		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 626 | Line 836 | contains
836		#ifdef IS_MPI
837		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
838		rgrpsq, d_grp, do_pot, do_stress, &
839	<	u_l, A, f, t, pot_local)
839	>	eFrame, A, f, t, pot_local)
840		#else
841		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
842		rgrpsq, d_grp, do_pot, do_stress, &
843	<	u_l, A, f, t, pot)
843	>	eFrame, A, f, t, pot)
844		#endif
845		else
846		#ifdef IS_MPI
847		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
848		do_pot, &
849	<	u_l, A, f, t, pot_local, vpair, fpair)
849	>	eFrame, A, f, t, pot_local, vpair, fpair)
850		#else
851		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
852		do_pot,  &
853	<	u_l, A, f, t, pot, vpair, fpair)
853	>	eFrame, A, f, t, pot, vpair, fpair)
854		#endif
855
856		vij = vij + vpair
#	Line 648 | Line 858 | contains
858		endif
859		enddo inner
860		enddo
861	<
861	>
862		if (loop .eq. PAIR_LOOP) then
863		if (in_switching_region) then
864		swderiv = vij*dswdr/rgrp
865		fij(1) = fij(1) + swderiv*d_grp(1)
866		fij(2) = fij(2) + swderiv*d_grp(2)
867		fij(3) = fij(3) + swderiv*d_grp(3)
868	<
868	>
869		do ia=groupStartRow(i), groupStartRow(i+1)-1
870		atom1=groupListRow(ia)
871		mf = mfactRow(atom1)
#	Line 669 | Line 879 | contains
879		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
880		#endif
881		enddo
882	<
882	>
883		do jb=groupStartCol(j), groupStartCol(j+1)-1
884		atom2=groupListCol(jb)
885		mf = mfactCol(atom2)
#	Line 684 | Line 894 | contains
894		#endif
895		enddo
896		endif
897	<
897	>
898		if (do_stress) call add_stress_tensor(d_grp, fij)
899		endif
900		end if
901		enddo
902		enddo outer
903	<
903	>
904		if (update_nlist) then
905		#ifdef IS_MPI
906		point(nGroupsInRow + 1) = nlist + 1
#	Line 704 | Line 914 | contains
914		update_nlist = .false.
915		endif
916		endif
917	<
917	>
918		if (loop .eq. PREPAIR_LOOP) then
919		call do_preforce(nlocal, pot)
920		endif
921	<
921	>
922		enddo
923	<
923	>
924		!! Do timing
925		#ifdef PROFILE
926		call cpu_time(forceTimeFinal)
927		forceTime = forceTime + forceTimeFinal - forceTimeInitial
928		#endif
929	<
929	>
930		#ifdef IS_MPI
931		!!distribute forces
932	<
932	>
933		f_temp = 0.0_dp
934		call scatter(f_Row,f_temp,plan_atom_row_3d)
935		do i = 1,nlocal
936		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
937		end do
938	<
938	>
939		f_temp = 0.0_dp
940		call scatter(f_Col,f_temp,plan_atom_col_3d)
941		do i = 1,nlocal
942		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
943		end do
944	<
944	>
945		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
946		t_temp = 0.0_dp
947		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 740 | Line 950 | contains
950		end do
951		t_temp = 0.0_dp
952		call scatter(t_Col,t_temp,plan_atom_col_3d)
953	<
953	>
954		do i = 1,nlocal
955		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
956		end do
957		endif
958	<
958	>
959		if (do_pot) then
960		! scatter/gather pot_row into the members of my column
961		call scatter(pot_Row, pot_Temp, plan_atom_row)
962	<
962	>
963		! scatter/gather pot_local into all other procs
964		! add resultant to get total pot
965		do i = 1, nlocal
966		pot_local = pot_local + pot_Temp(i)
967		enddo
968	<
968	>
969		pot_Temp = 0.0_DP
970	<
970	>
971		call scatter(pot_Col, pot_Temp, plan_atom_col)
972		do i = 1, nlocal
973		pot_local = pot_local + pot_Temp(i)
974		enddo
975	<
975	>
976		endif
977		#endif
978	<
978	>
979		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
980	<
981	<	if (FF_uses_RF .and. SIM_uses_RF) then
982	<
980	>
981	>	if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then
982	>
983		#ifdef IS_MPI
984		call scatter(rf_Row,rf,plan_atom_row_3d)
985		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 777 | Line 987 | contains
987		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
988		end do
989		#endif
990	<
990	>
991		do i = 1, nLocal
992	<
992	>
993		rfpot = 0.0_DP
994		#ifdef IS_MPI
995		me_i = atid_row(i)
996		#else
997		me_i = atid(i)
998		#endif
999	+	iHash = InteractionHash(me_i,me_j)
1000
1001	<	if (PropertyMap(me_i)%is_Dipole) then
1002	<
1001	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1002	>
1003		mu_i = getDipoleMoment(me_i)
1004	<
1004	>
1005		!! The reaction field needs to include a self contribution
1006		!! to the field:
1007	<	call accumulate_self_rf(i, mu_i, u_l)
1007	>	call accumulate_self_rf(i, mu_i, eFrame)
1008		!! Get the reaction field contribution to the
1009		!! potential and torques:
1010	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1010	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1011		#ifdef IS_MPI
1012		pot_local = pot_local + rfpot
1013		#else
1014		pot = pot + rfpot
1015	<
1015	>
1016		#endif
1017	<	endif
1017	>	endif
1018		enddo
1019		endif
1020		endif
1021	<
1022	<
1021	>
1022	>
1023		#ifdef IS_MPI
1024	<
1024	>
1025		if (do_pot) then
1026		pot = pot + pot_local
1027		!! we assume the c code will do the allreduce to get the total potential
1028		!! we could do it right here if we needed to...
1029		endif
1030	<
1030	>
1031		if (do_stress) then
1032		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1033		mpi_comm_world,mpi_err)
1034		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1035		mpi_comm_world,mpi_err)
1036		endif
1037	<
1037	>
1038		#else
1039	<
1039	>
1040		if (do_stress) then
1041		tau = tau_Temp
1042		virial = virial_Temp
1043		endif
1044	<
1044	>
1045		#endif
1046	<
1046	>
1047		end subroutine do_force_loop
1048	<
1048	>
1049		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1050	<	u_l, A, f, t, pot, vpair, fpair)
1050	>	eFrame, A, f, t, pot, vpair, fpair)
1051
1052		real( kind = dp ) :: pot, vpair, sw
1053		real( kind = dp ), dimension(3) :: fpair
1054		real( kind = dp ), dimension(nLocal)   :: mfact
1055	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1055	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1056		real( kind = dp ), dimension(9,nLocal) :: A
1057		real( kind = dp ), dimension(3,nLocal) :: f
1058		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 853 | Line 1064 | contains
1064		real ( kind = dp ), intent(inout) :: d(3)
1065		integer :: me_i, me_j
1066
1067	+	integer :: iHash
1068	+
1069		r = sqrt(rijsq)
1070		vpair = 0.0d0
1071		fpair(1:3) = 0.0d0
#	Line 864 | Line 1077 | contains
1077		me_i = atid(i)
1078		me_j = atid(j)
1079		#endif
867	–
868	–	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
869	–
870	–	if ( PropertyMap(me_i)%is_LennardJones .and. &
871	–	PropertyMap(me_j)%is_LennardJones ) then
872	–	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
873	–	endif
874	–
875	–	endif
876	–
877	–	if (FF_uses_charges .and. SIM_uses_charges) then
878	–
879	–	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
880	–	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
881	–	pot, f, do_pot)
882	–	endif
883	–
884	–	endif
885	–
886	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
887	–
888	–	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
889	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
890	–	pot, u_l, f, t, do_pot)
891	–	if (FF_uses_RF .and. SIM_uses_RF) then
892	–	call accumulate_rf(i, j, r, u_l, sw)
893	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
894	–	endif
895	–	endif
1080
1081	+	iHash = InteractionHash(me_i, me_j)
1082	+
1083	+	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1084	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1085		endif
1086
1087	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1087	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1088	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1089	>	pot, eFrame, f, t, do_pot, corrMethod, rcuti)
1090
1091	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1092	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1093	<	pot, A, f, t, do_pot)
1091	>	if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then
1092	>
1093	>	! CHECK ME (RF needs to know about all electrostatic types)
1094	>	call accumulate_rf(i, j, r, eFrame, sw)
1095	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1096		endif
1097	<
1097	>
1098		endif
1099
1100	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1101	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1102	+	pot, A, f, t, do_pot)
1103	+	endif
1104
1105	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1106	<
1107	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
912	<	PropertyMap(me_j)%is_GayBerne) then
913	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
914	<	pot, u_l, f, t, do_pot)
915	<	endif
916	<
1105	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1106	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1107	>	pot, A, f, t, do_pot)
1108		endif
1109	+
1110	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1111	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1112	+	pot, A, f, t, do_pot)
1113	+	endif
1114
1115	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1116	<
1117	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
922	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
923	<	do_pot)
924	<	endif
925	<
1115	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1116	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1117	>	!           pot, A, f, t, do_pot)
1118		endif
1119
1120	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1121	<
1122	<	if ( PropertyMap(me_i)%is_Shape .and. &
931	<	PropertyMap(me_j)%is_Shape ) then
932	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
933	<	pot, u_l, f, t, do_pot)
934	<	endif
935	<
1120	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1121	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1122	>	do_pot)
1123		endif
1124	+
1125	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1126	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1127	+	pot, A, f, t, do_pot)
1128	+	endif
1129	+
1130	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1131	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1132	+	pot, A, f, t, do_pot)
1133	+	endif
1134
1135		end subroutine do_pair
1136
1137		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1138	<	do_pot, do_stress, u_l, A, f, t, pot)
1138	>	do_pot, do_stress, eFrame, A, f, t, pot)
1139
1140	<	real( kind = dp ) :: pot, sw
1141	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1142	<	real (kind=dp), dimension(9,nLocal) :: A
1143	<	real (kind=dp), dimension(3,nLocal) :: f
1144	<	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	<
1140	>	real( kind = dp ) :: pot, sw
1141	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1142	>	real (kind=dp), dimension(9,nLocal) :: A
1143	>	real (kind=dp), dimension(3,nLocal) :: f
1144	>	real (kind=dp), dimension(3,nLocal) :: t
1145
1146	+	logical, intent(inout) :: do_pot, do_stress
1147	+	integer, intent(in) :: i, j
1148	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1149	+	real ( kind = dp )                :: r, rc
1150	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1151	+
1152	+	integer :: me_i, me_j, iHash
1153	+
1154		r = sqrt(rijsq)
961	–	if (SIM_uses_molecular_cutoffs) then
962	–	rc = sqrt(rcijsq)
963	–	else
964	–	rc = r
965	–	endif
966	–
1155
1156		#ifdef IS_MPI
1157	<	me_i = atid_row(i)
1158	<	me_j = atid_col(j)
1157	>	me_i = atid_row(i)
1158	>	me_j = atid_col(j)
1159		#else
1160	<	me_i = atid(i)
1161	<	me_j = atid(j)
1160	>	me_i = atid(i)
1161	>	me_j = atid(j)
1162		#endif
1163	<
1164	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1165	<
1166	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1167	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1168	<
1169	<	endif
1170	<
1171	<	end subroutine do_prepair
1172	<
1173	<
1174	<	subroutine do_preforce(nlocal,pot)
1175	<	integer :: nlocal
1176	<	real( kind = dp ) :: pot
1177	<
1178	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1179	<	call calc_EAM_preforce_Frho(nlocal,pot)
1180	<	endif
1181	<
1182	<
1183	<	end subroutine do_preforce
1184	<
1185	<
1186	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1187	<
1188	<	real (kind = dp), dimension(3) :: q_i
1189	<	real (kind = dp), dimension(3) :: q_j
1190	<	real ( kind = dp ), intent(out) :: r_sq
1191	<	real( kind = dp ) :: d(3), scaled(3)
1192	<	integer i
1193	<
1194	<	d(1:3) = q_j(1:3) - q_i(1:3)
1195	<
1196	<	! Wrap back into periodic box if necessary
1197	<	if ( SIM_uses_PBC ) then
1198	<
1199	<	if( .not.boxIsOrthorhombic ) then
1200	<	! calc the scaled coordinates.
1201	<
1202	<	scaled = matmul(HmatInv, d)
1203	<
1204	<	! wrap the scaled coordinates
1205	<
1206	<	scaled = scaled  - anint(scaled)
1207	<
1208	<
1209	<	! calc the wrapped real coordinates from the wrapped scaled
1210	<	! coordinates
1211	<
1212	<	d = matmul(Hmat,scaled)
1213	<
1214	<	else
1215	<	! calc the scaled coordinates.
1216	<
1217	<	do i = 1, 3
1218	<	scaled(i) = d(i) * HmatInv(i,i)
1219	<
1220	<	! wrap the scaled coordinates
1221	<
1222	<	scaled(i) = scaled(i) - anint(scaled(i))
1223	<
1224	<	! calc the wrapped real coordinates from the wrapped scaled
1225	<	! coordinates
1226	<
1227	<	d(i) = scaled(i)*Hmat(i,i)
1228	<	enddo
1229	<	endif
1230	<
1231	<	endif
1232	<
1233	<	r_sq = dot_product(d,d)
1234	<
1235	<	end subroutine get_interatomic_vector
1236	<
1237	<	subroutine zero_work_arrays()
1050	<
1163	>
1164	>	iHash = InteractionHash(me_i, me_j)
1165	>
1166	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1167	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1168	>	endif
1169	>
1170	>	end subroutine do_prepair
1171	>
1172	>
1173	>	subroutine do_preforce(nlocal,pot)
1174	>	integer :: nlocal
1175	>	real( kind = dp ) :: pot
1176	>
1177	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1178	>	call calc_EAM_preforce_Frho(nlocal,pot)
1179	>	endif
1180	>
1181	>
1182	>	end subroutine do_preforce
1183	>
1184	>
1185	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1186	>
1187	>	real (kind = dp), dimension(3) :: q_i
1188	>	real (kind = dp), dimension(3) :: q_j
1189	>	real ( kind = dp ), intent(out) :: r_sq
1190	>	real( kind = dp ) :: d(3), scaled(3)
1191	>	integer i
1192	>
1193	>	d(1:3) = q_j(1:3) - q_i(1:3)
1194	>
1195	>	! Wrap back into periodic box if necessary
1196	>	if ( SIM_uses_PBC ) then
1197	>
1198	>	if( .not.boxIsOrthorhombic ) then
1199	>	! calc the scaled coordinates.
1200	>
1201	>	scaled = matmul(HmatInv, d)
1202	>
1203	>	! wrap the scaled coordinates
1204	>
1205	>	scaled = scaled  - anint(scaled)
1206	>
1207	>
1208	>	! calc the wrapped real coordinates from the wrapped scaled
1209	>	! coordinates
1210	>
1211	>	d = matmul(Hmat,scaled)
1212	>
1213	>	else
1214	>	! calc the scaled coordinates.
1215	>
1216	>	do i = 1, 3
1217	>	scaled(i) = d(i) * HmatInv(i,i)
1218	>
1219	>	! wrap the scaled coordinates
1220	>
1221	>	scaled(i) = scaled(i) - anint(scaled(i))
1222	>
1223	>	! calc the wrapped real coordinates from the wrapped scaled
1224	>	! coordinates
1225	>
1226	>	d(i) = scaled(i)*Hmat(i,i)
1227	>	enddo
1228	>	endif
1229	>
1230	>	endif
1231	>
1232	>	r_sq = dot_product(d,d)
1233	>
1234	>	end subroutine get_interatomic_vector
1235	>
1236	>	subroutine zero_work_arrays()
1237	>
1238		#ifdef IS_MPI
1052	–
1053	–	q_Row = 0.0_dp
1054	–	q_Col = 0.0_dp
1239
1240	<	q_group_Row = 0.0_dp
1241	<	q_group_Col = 0.0_dp
1242	<
1243	<	u_l_Row = 0.0_dp
1244	<	u_l_Col = 0.0_dp
1245	<
1246	<	A_Row = 0.0_dp
1247	<	A_Col = 0.0_dp
1248	<
1249	<	f_Row = 0.0_dp
1250	<	f_Col = 0.0_dp
1251	<	f_Temp = 0.0_dp
1252	<
1253	<	t_Row = 0.0_dp
1254	<	t_Col = 0.0_dp
1255	<	t_Temp = 0.0_dp
1256	<
1257	<	pot_Row = 0.0_dp
1258	<	pot_Col = 0.0_dp
1259	<	pot_Temp = 0.0_dp
1260	<
1261	<	rf_Row = 0.0_dp
1262	<	rf_Col = 0.0_dp
1263	<	rf_Temp = 0.0_dp
1264	<
1240	>	q_Row = 0.0_dp
1241	>	q_Col = 0.0_dp
1242	>
1243	>	q_group_Row = 0.0_dp
1244	>	q_group_Col = 0.0_dp
1245	>
1246	>	eFrame_Row = 0.0_dp
1247	>	eFrame_Col = 0.0_dp
1248	>
1249	>	A_Row = 0.0_dp
1250	>	A_Col = 0.0_dp
1251	>
1252	>	f_Row = 0.0_dp
1253	>	f_Col = 0.0_dp
1254	>	f_Temp = 0.0_dp
1255	>
1256	>	t_Row = 0.0_dp
1257	>	t_Col = 0.0_dp
1258	>	t_Temp = 0.0_dp
1259	>
1260	>	pot_Row = 0.0_dp
1261	>	pot_Col = 0.0_dp
1262	>	pot_Temp = 0.0_dp
1263	>
1264	>	rf_Row = 0.0_dp
1265	>	rf_Col = 0.0_dp
1266	>	rf_Temp = 0.0_dp
1267	>
1268		#endif
1269	<
1270	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1271	<	call clean_EAM()
1272	<	endif
1273	<
1274	<	rf = 0.0_dp
1275	<	tau_Temp = 0.0_dp
1276	<	virial_Temp = 0.0_dp
1277	<	end subroutine zero_work_arrays
1278	<
1279	<	function skipThisPair(atom1, atom2) result(skip_it)
1280	<	integer, intent(in) :: atom1
1281	<	integer, intent(in), optional :: atom2
1282	<	logical :: skip_it
1283	<	integer :: unique_id_1, unique_id_2
1284	<	integer :: me_i,me_j
1285	<	integer :: i
1286	<
1287	<	skip_it = .false.
1288	<
1289	<	!! there are a number of reasons to skip a pair or a particle
1290	<	!! mostly we do this to exclude atoms who are involved in short
1291	<	!! range interactions (bonds, bends, torsions), but we also need
1292	<	!! to exclude some overcounted interactions that result from
1293	<	!! the parallel decomposition
1294	<
1269	>
1270	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1271	>	call clean_EAM()
1272	>	endif
1273	>
1274	>	rf = 0.0_dp
1275	>	tau_Temp = 0.0_dp
1276	>	virial_Temp = 0.0_dp
1277	>	end subroutine zero_work_arrays
1278	>
1279	>	function skipThisPair(atom1, atom2) result(skip_it)
1280	>	integer, intent(in) :: atom1
1281	>	integer, intent(in), optional :: atom2
1282	>	logical :: skip_it
1283	>	integer :: unique_id_1, unique_id_2
1284	>	integer :: me_i,me_j
1285	>	integer :: i
1286	>
1287	>	skip_it = .false.
1288	>
1289	>	!! there are a number of reasons to skip a pair or a particle
1290	>	!! mostly we do this to exclude atoms who are involved in short
1291	>	!! range interactions (bonds, bends, torsions), but we also need
1292	>	!! to exclude some overcounted interactions that result from
1293	>	!! the parallel decomposition
1294	>
1295		#ifdef IS_MPI
1296	<	!! in MPI, we have to look up the unique IDs for each atom
1297	<	unique_id_1 = AtomRowToGlobal(atom1)
1296	>	!! in MPI, we have to look up the unique IDs for each atom
1297	>	unique_id_1 = AtomRowToGlobal(atom1)
1298		#else
1299	<	!! in the normal loop, the atom numbers are unique
1300	<	unique_id_1 = atom1
1299	>	!! in the normal loop, the atom numbers are unique
1300	>	unique_id_1 = atom1
1301		#endif
1302	<
1303	<	!! We were called with only one atom, so just check the global exclude
1304	<	!! list for this atom
1305	<	if (.not. present(atom2)) then
1306	<	do i = 1, nExcludes_global
1307	<	if (excludesGlobal(i) == unique_id_1) then
1308	<	skip_it = .true.
1309	<	return
1310	<	end if
1311	<	end do
1312	<	return
1313	<	end if
1314	<
1302	>
1303	>	!! We were called with only one atom, so just check the global exclude
1304	>	!! list for this atom
1305	>	if (.not. present(atom2)) then
1306	>	do i = 1, nExcludes_global
1307	>	if (excludesGlobal(i) == unique_id_1) then
1308	>	skip_it = .true.
1309	>	return
1310	>	end if
1311	>	end do
1312	>	return
1313	>	end if
1314	>
1315		#ifdef IS_MPI
1316	<	unique_id_2 = AtomColToGlobal(atom2)
1316	>	unique_id_2 = AtomColToGlobal(atom2)
1317		#else
1318	<	unique_id_2 = atom2
1318	>	unique_id_2 = atom2
1319		#endif
1320	<
1320	>
1321		#ifdef IS_MPI
1322	<	!! this situation should only arise in MPI simulations
1323	<	if (unique_id_1 == unique_id_2) then
1324	<	skip_it = .true.
1325	<	return
1326	<	end if
1327	<
1328	<	!! this prevents us from doing the pair on multiple processors
1329	<	if (unique_id_1 < unique_id_2) then
1330	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1331	<	skip_it = .true.
1332	<	return
1333	<	endif
1334	<	else
1335	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1336	<	skip_it = .true.
1337	<	return
1338	<	endif
1339	<	endif
1322	>	!! this situation should only arise in MPI simulations
1323	>	if (unique_id_1 == unique_id_2) then
1324	>	skip_it = .true.
1325	>	return
1326	>	end if
1327	>
1328	>	!! this prevents us from doing the pair on multiple processors
1329	>	if (unique_id_1 < unique_id_2) then
1330	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1331	>	skip_it = .true.
1332	>	return
1333	>	endif
1334	>	else
1335	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1336	>	skip_it = .true.
1337	>	return
1338	>	endif
1339	>	endif
1340		#endif
1341	<
1342	<	!! the rest of these situations can happen in all simulations:
1343	<	do i = 1, nExcludes_global
1344	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1345	<	(excludesGlobal(i) == unique_id_2)) then
1346	<	skip_it = .true.
1347	<	return
1348	<	endif
1349	<	enddo
1350	<
1351	<	do i = 1, nSkipsForAtom(atom1)
1352	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1353	<	skip_it = .true.
1354	<	return
1355	<	endif
1356	<	end do
1357	<
1358	<	return
1359	<	end function skipThisPair
1360	<
1361	<	function FF_UsesDirectionalAtoms() result(doesit)
1362	<	logical :: doesit
1363	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1364	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1365	<	end function FF_UsesDirectionalAtoms
1366	<
1367	<	function FF_RequiresPrepairCalc() result(doesit)
1368	<	logical :: doesit
1369	<	doesit = FF_uses_EAM
1370	<	end function FF_RequiresPrepairCalc
1371	<
1372	<	function FF_RequiresPostpairCalc() result(doesit)
1373	<	logical :: doesit
1374	<	doesit = FF_uses_RF
1375	<	end function FF_RequiresPostpairCalc
1376	<
1341	>
1342	>	!! the rest of these situations can happen in all simulations:
1343	>	do i = 1, nExcludes_global
1344	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1345	>	(excludesGlobal(i) == unique_id_2)) then
1346	>	skip_it = .true.
1347	>	return
1348	>	endif
1349	>	enddo
1350	>
1351	>	do i = 1, nSkipsForAtom(atom1)
1352	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1353	>	skip_it = .true.
1354	>	return
1355	>	endif
1356	>	end do
1357	>
1358	>	return
1359	>	end function skipThisPair
1360	>
1361	>	function FF_UsesDirectionalAtoms() result(doesit)
1362	>	logical :: doesit
1363	>	doesit = FF_uses_DirectionalAtoms
1364	>	end function FF_UsesDirectionalAtoms
1365	>
1366	>	function FF_RequiresPrepairCalc() result(doesit)
1367	>	logical :: doesit
1368	>	doesit = FF_uses_EAM
1369	>	end function FF_RequiresPrepairCalc
1370	>
1371	>	function FF_RequiresPostpairCalc() result(doesit)
1372	>	logical :: doesit
1373	>	doesit = FF_uses_RF
1374	>	if (corrMethod == 3) doesit = .true.
1375	>	end function FF_RequiresPostpairCalc
1376	>
1377		#ifdef PROFILE
1378	<	function getforcetime() result(totalforcetime)
1379	<	real(kind=dp) :: totalforcetime
1380	<	totalforcetime = forcetime
1381	<	end function getforcetime
1378	>	function getforcetime() result(totalforcetime)
1379	>	real(kind=dp) :: totalforcetime
1380	>	totalforcetime = forcetime
1381	>	end function getforcetime
1382		#endif
1196	–
1197	–	!! This cleans componets of force arrays belonging only to fortran
1383
1384	<	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
1384	>	!! This cleans componets of force arrays belonging only to fortran
1385
1386	<	!! Interfaces for C programs to module....
1386	>	subroutine add_stress_tensor(dpair, fpair)
1387
1388	<	subroutine initFortranFF(use_RF_c, thisStat)
1227	<	use doForces, ONLY: init_FF
1228	<	logical, intent(in) :: use_RF_c
1388	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1389
1390	<	integer, intent(out) :: thisStat
1391	<	call init_FF(use_RF_c, thisStat)
1390	>	! because the d vector is the rj - ri vector, and
1391	>	! because fx, fy, fz are the force on atom i, we need a
1392	>	! negative sign here:
1393
1394	<	end subroutine initFortranFF
1394	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1395	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1396	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1397	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1398	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1399	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1400	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1401	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1402	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1403
1404	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1405	<	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
1404	>	virial_Temp = virial_Temp + &
1405	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1406
1407	<	!! Stress Tensor
1408	<	real( kind = dp), dimension(9) :: tau
1409	<	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
1407	>	end subroutine add_stress_tensor
1408	>
1409	>	end module doForces

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