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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1610 by gezelter, Wed Oct 20 04:19:55 2004 UTC vs.
Revision 2280 by gezelter, Thu Sep 1 20:17:55 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 1.1 2004-10-20 04:19:55 gezelter Exp $, $Date: 2004-10-20 04:19:55 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $
48	>	!! @version $Id: doForces.F90,v 1.34 2005-09-01 20:17:55 gezelter Exp $, $Date: 2005-09-01 20:17:55 $, $Name: not supported by cvs2svn $, $Revision: 1.34 $
49
50	+
51		module doForces
52		use force_globals
53		use simulation
#	Line 14 | Line 56 | module doForces
56		use switcheroo
57		use neighborLists
58		use lj
59	<	use sticky_pair
60	<	use dipole_dipole
19	<	use charge_charge
59	>	use sticky
60	>	use electrostatic_module
61		use reaction_field
62		use gb_pair
63	+	use shapes
64		use vector_class
65		use eam
66		use status
#	Line 30 | Line 72 | module doForces
72		PRIVATE
73
74		#define __FORTRAN90
33	–	#include "UseTheForce/fForceField.h"
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
39	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
41	–	logical, save :: havePolicies = .false.
84		logical, save :: haveSIMvariables = .false.
43	–	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
96	<	logical, save :: SIM_uses_charges
55	<	logical, save :: SIM_uses_dipoles
56	<	logical, save :: SIM_uses_RF
57	<	logical, save :: SIM_uses_GB
94	>	logical, save :: FF_uses_RF
95	>
96	>	logical, save :: SIM_uses_DirectionalAtoms
97		logical, save :: SIM_uses_EAM
98	+	logical, save :: SIM_uses_RF
99		logical, save :: SIM_requires_postpair_calc
100		logical, save :: SIM_requires_prepair_calc
61	–	logical, save :: SIM_uses_directional_atoms
101		logical, save :: SIM_uses_PBC
63	–	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 74 | 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_lj     = .false.
139	<	logical :: is_sticky = .false.
81	<	logical :: is_dp     = .false.
82	<	logical :: is_gb     = .false.
83	<	logical :: is_eam    = .false.
84	<	logical :: is_charge = .false.
85	<	real(kind=DP) :: charge = 0.0_DP
86	<	real(kind=DP) :: dipole_moment = 0.0_DP
87	<	end type Properties
88	<
89	<	type(Properties), dimension(:),allocatable :: PropertyMap
90	<
137	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
138	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
139	>
140		contains
141
142	<	subroutine setRlistDF( this_rlist )
94	<
95	<	real(kind=dp) :: this_rlist
96	<
97	<	rlist = this_rlist
98	<	rlistsq = rlist * rlist
99	<
100	<	haveRlist = .true.
101	<
102	<	end subroutine setRlistDF
103	<
104	<	subroutine createPropertyMap(status)
142	>	subroutine createInteractionHash(status)
143		integer :: nAtypes
144	<	integer :: status
144	>	integer, intent(out) :: status
145		integer :: i
146	<	logical :: thisProperty
147	<	real (kind=DP) :: thisDPproperty
146	>	integer :: j
147	>	integer :: iHash
148	>	!! Test Types
149	>	logical :: i_is_LJ
150	>	logical :: i_is_Elect
151	>	logical :: i_is_Sticky
152	>	logical :: i_is_StickyP
153	>	logical :: i_is_GB
154	>	logical :: i_is_EAM
155	>	logical :: i_is_Shape
156	>	logical :: j_is_LJ
157	>	logical :: j_is_Elect
158	>	logical :: j_is_Sticky
159	>	logical :: j_is_StickyP
160	>	logical :: j_is_GB
161	>	logical :: j_is_EAM
162	>	logical :: j_is_Shape
163	>	real(kind=dp) :: myRcut
164
165	<	status = 0
165	>	status = 0
166
167	+	if (.not. associated(atypes)) then
168	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
169	+	status = -1
170	+	return
171	+	endif
172	+
173		nAtypes = getSize(atypes)
174	<
174	>
175		if (nAtypes == 0) then
176		status = -1
177		return
178		end if
179	<
180	<	if (.not. allocated(PropertyMap)) then
181	<	allocate(PropertyMap(nAtypes))
179	>
180	>	if (.not. allocated(InteractionHash)) then
181	>	allocate(InteractionHash(nAtypes,nAtypes))
182		endif
183
184	+	if (.not. allocated(atypeMaxCutoff)) then
185	+	allocate(atypeMaxCutoff(nAtypes))
186	+	endif
187	+
188		do i = 1, nAtypes
189	<	call getElementProperty(atypes, i, "is_LJ", thisProperty)
190	<	PropertyMap(i)%is_LJ = thisProperty
191	<
192	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
193	<	PropertyMap(i)%is_Charge = thisProperty
194	<
195	<	if (thisProperty) then
132	<	call getElementProperty(atypes, i, "charge", thisDPproperty)
133	<	PropertyMap(i)%charge = thisDPproperty
134	<	endif
135	<
136	<	call getElementProperty(atypes, i, "is_DP", thisProperty)
137	<	PropertyMap(i)%is_DP = thisProperty
138	<
139	<	if (thisProperty) then
140	<	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
141	<	PropertyMap(i)%dipole_moment = thisDPproperty
142	<	endif
189	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
190	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
191	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
192	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
193	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
194	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
195	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
196
197	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
198	<	PropertyMap(i)%is_Sticky = thisProperty
199	<	call getElementProperty(atypes, i, "is_GB", thisProperty)
200	<	PropertyMap(i)%is_GB = thisProperty
201	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
202	<	PropertyMap(i)%is_EAM = thisProperty
197	>	do j = i, nAtypes
198	>
199	>	iHash = 0
200	>	myRcut = 0.0_dp
201	>
202	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
203	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
204	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
205	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
206	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
207	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
208	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
209	>
210	>	if (i_is_LJ .and. j_is_LJ) then
211	>	iHash = ior(iHash, LJ_PAIR)
212	>	endif
213	>
214	>	if (i_is_Elect .and. j_is_Elect) then
215	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
216	>	endif
217	>
218	>	if (i_is_Sticky .and. j_is_Sticky) then
219	>	iHash = ior(iHash, STICKY_PAIR)
220	>	endif
221	>
222	>	if (i_is_StickyP .and. j_is_StickyP) then
223	>	iHash = ior(iHash, STICKYPOWER_PAIR)
224	>	endif
225	>
226	>	if (i_is_EAM .and. j_is_EAM) then
227	>	iHash = ior(iHash, EAM_PAIR)
228	>	endif
229	>
230	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
231	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
232	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
233	>
234	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
235	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
236	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
237	>
238	>
239	>	InteractionHash(i,j) = iHash
240	>	InteractionHash(j,i) = iHash
241	>
242	>	end do
243	>
244		end do
245
246	<	havePropertyMap = .true.
246	>	haveInteractionHash = .true.
247	>	end subroutine createInteractionHash
248
249	<	end subroutine createPropertyMap
249	>	subroutine createGtypeCutoffMap(stat)
250	>
251	>	integer, intent(out), optional :: stat
252	>	logical :: i_is_LJ
253	>	logical :: i_is_Elect
254	>	logical :: i_is_Sticky
255	>	logical :: i_is_StickyP
256	>	logical :: i_is_GB
257	>	logical :: i_is_EAM
258	>	logical :: i_is_Shape
259	>
260	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
261	>	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
262	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
263	>	real(kind=dp) :: biggestAtypeCutoff
264	>
265	>	stat = 0
266	>	if (.not. haveInteractionHash) then
267	>	call createInteractionHash(myStatus)
268	>	if (myStatus .ne. 0) then
269	>	write(default_error, *) 'createInteractionHash failed in doForces!'
270	>	stat = -1
271	>	return
272	>	endif
273	>	endif
274	>
275	>	nAtypes = getSize(atypes)
276	>
277	>	do i = 1, nAtypes
278	>	if (SimHasAtype(i)) then
279	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
280	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
281	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
282	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
283	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
284	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
285	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
286	>
287	>	if (i_is_LJ) then
288	>	thisRcut = getSigma(i) * 2.5_dp
289	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
290	>	endif
291	>	if (i_is_Elect) then
292	>	thisRcut = defaultRcut
293	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
294	>	endif
295	>	if (i_is_Sticky) then
296	>	thisRcut = getStickyCut(i)
297	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
298	>	endif
299	>	if (i_is_StickyP) then
300	>	thisRcut = getStickyPowerCut(i)
301	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
302	>	endif
303	>	if (i_is_GB) then
304	>	thisRcut = getGayBerneCut(i)
305	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
306	>	endif
307	>	if (i_is_EAM) then
308	>	thisRcut = getEAMCut(i)
309	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
310	>	endif
311	>	if (i_is_Shape) then
312	>	thisRcut = getShapeCut(i)
313	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
314	>	endif
315	>
316	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
317	>	biggestAtypeCutoff = atypeMaxCutoff(i)
318	>	endif
319	>	endif
320	>	enddo
321	>
322	>	nGroupTypes = 0
323	>
324	>	istart = 1
325	>	#ifdef IS_MPI
326	>	iend = nGroupsInRow
327	>	#else
328	>	iend = nGroups
329	>	#endif
330	>
331	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
332	>
333	>	!! first we do a single loop over the cutoff groups to find the largest cutoff for any atypes
334	>	!! present in this group.   We also create gtypes at this point.
335	>	tol = 1.0d-6
336	>
337	>	do i = istart, iend
338	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
339	>	groupMaxCutoff(i) = 0.0_dp
340	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
341	>	atom1 = groupListRow(ia)
342	>	#ifdef IS_MPI
343	>	me_i = atid_row(atom1)
344	>	#else
345	>	me_i = atid(atom1)
346	>	#endif
347	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
348	>	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
349	>	endif
350	>	enddo
351	>	if (nGroupTypes.eq.0) then
352	>	nGroupTypes = nGroupTypes + 1
353	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
354	>	groupToGtype(i) = nGroupTypes
355	>	else
356	>	do g = 1, nGroupTypes
357	>	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then
358	>	nGroupTypes = nGroupTypes + 1
359	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
360	>	groupToGtype(i) = nGroupTypes
361	>	else
362	>	groupToGtype(i) = g
363	>	endif
364	>	enddo
365	>	endif
366	>	enddo
367	>
368	>	!! allocate the gtypeCutoffMap here.
369	>
370	>	!! then we do a double loop over all the group TYPES to find the cutoff
371	>	!! map between groups of two types
372	>
373	>	do i = 1, nGroupTypes
374	>	do j = 1, nGroupTypes
375	>
376	>	select case(cutoffPolicy)
377	>	case(TRADITIONAL_CUTOFF_POLICY)
378	>	thisRcut = maxval(gtypeMaxCutoff)
379	>	case(MIX_CUTOFF_POLICY)
380	>	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
381	>	case(MAX_CUTOFF_POLICY)
382	>	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
383	>	case default
384	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
385	>	return
386	>	end select
387	>	gtypeCutoffMap(i,j)%rcut = thisRcut
388	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
389	>	skin = defaultRlist - defaultRcut
390	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
391	>	enddo
392	>	enddo
393	>
394	>	haveGtypeCutoffMap = .true.
395	>	end subroutine createGtypeCutoffMap
396
397	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
398	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
399	+	integer, intent(in) :: cutPolicy
400	+
401	+	defaultRcut = defRcut
402	+	defaultRsw = defRsw
403	+	defaultRlist = defRlist
404	+	cutoffPolicy = cutPolicy
405	+	end subroutine setDefaultCutoffs
406	+
407	+	subroutine setCutoffPolicy(cutPolicy)
408	+
409	+	integer, intent(in) :: cutPolicy
410	+	cutoffPolicy = cutPolicy
411	+	call createGtypeCutoffMap()
412	+
413	+	end subroutine setCutoffPolicy
414	+
415	+
416		subroutine setSimVariables()
417	<	SIM_uses_LJ = SimUsesLJ()
158	<	SIM_uses_sticky = SimUsesSticky()
159	<	SIM_uses_charges = SimUsesCharges()
160	<	SIM_uses_dipoles = SimUsesDipoles()
161	<	SIM_uses_RF = SimUsesRF()
162	<	SIM_uses_GB = SimUsesGB()
417	>	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
418		SIM_uses_EAM = SimUsesEAM()
419	+	SIM_uses_RF = SimUsesRF()
420		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
421		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
166	–	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
422		SIM_uses_PBC = SimUsesPBC()
168	–	!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs()
423
424		haveSIMvariables = .true.
425
#	Line 178 | Line 432 | contains
432		integer :: myStatus
433
434		error = 0
181	–
182	–	if (.not. havePropertyMap) then
435
436	<	myStatus = 0
436	>	if (.not. haveInteractionHash) then
437	>	myStatus = 0
438	>	call createInteractionHash(myStatus)
439	>	if (myStatus .ne. 0) then
440	>	write(default_error, *) 'createInteractionHash failed in doForces!'
441	>	error = -1
442	>	return
443	>	endif
444	>	endif
445
446	<	call createPropertyMap(myStatus)
447	<
446	>	if (.not. haveGtypeCutoffMap) then
447	>	myStatus = 0
448	>	call createGtypeCutoffMap(myStatus)
449		if (myStatus .ne. 0) then
450	<	write(default_error, *) 'createPropertyMap failed in doForces!'
450	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
451		error = -1
452		return
453		endif
#	Line 202 | Line 463 | contains
463		return
464		endif
465
205	–	if (SIM_uses_LJ .and. FF_uses_LJ) then
206	–	if (.not. havePolicies) then
207	–	write(default_error, *) 'LJ mixing Policies have not been set in doForces!'
208	–	error = -1
209	–	return
210	–	endif
211	–	endif
212	–
466		if (.not. haveNeighborList) then
467		write(default_error, *) 'neighbor list has not been initialized in doForces!'
468		error = -1
#	Line 231 | Line 484 | contains
484		#endif
485		return
486		end subroutine doReadyCheck
234	–
487
236	–	subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat)
488
489	<	integer, intent(in) :: LJMIXPOLICY
239	<	logical, intent(in) :: use_RF_c
489	>	subroutine init_FF(use_RF, use_UW, use_DW, thisStat)
490
491	+	logical, intent(in) :: use_RF
492	+	logical, intent(in) :: use_UW
493	+	logical, intent(in) :: use_DW
494		integer, intent(out) :: thisStat
495		integer :: my_status, nMatches
496	+	integer :: corrMethod
497		integer, pointer :: MatchList(:) => null()
498		real(kind=dp) :: rcut, rrf, rt, dielect
499
#	Line 247 | Line 501 | contains
501		thisStat = 0
502
503		!! Fortran's version of a cast:
504	<	FF_uses_RF = use_RF_c
504	>	FF_uses_RF = use_RF
505	>
506	>	!! set the electrostatic correction method
507	>	if (use_UW) then
508	>	corrMethod = 1
509	>	elseif (use_DW) then
510	>	corrMethod = 2
511	>	else
512	>	corrMethod = 0
513	>	endif
514
515		!! init_FF is called *after* all of the atom types have been
516		!! defined in atype_module using the new_atype subroutine.
517		!!
518		!! this will scan through the known atypes and figure out what
519		!! interactions are used by the force field.
520	<
521	<	FF_uses_LJ = .false.
522	<	FF_uses_sticky = .false.
523	<	FF_uses_charges = .false.
261	<	FF_uses_dipoles = .false.
262	<	FF_uses_GB = .false.
520	>
521	>	FF_uses_DirectionalAtoms = .false.
522	>	FF_uses_Dipoles = .false.
523	>	FF_uses_GayBerne = .false.
524		FF_uses_EAM = .false.
264	–
265	–	call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
266	–	if (nMatches .gt. 0) FF_uses_LJ = .true.
525
526	<	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
527	<	if (nMatches .gt. 0) FF_uses_charges = .true.
526	>	call getMatchingElementList(atypes, "is_Directional", .true., &
527	>	nMatches, MatchList)
528	>	if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
529
530	<	call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
531	<	if (nMatches .gt. 0) FF_uses_dipoles = .true.
530	>	call getMatchingElementList(atypes, "is_Dipole", .true., &
531	>	nMatches, MatchList)
532	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
533
534	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
535	<	MatchList)
536	<	if (nMatches .gt. 0) FF_uses_Sticky = .true.
537	<
278	<	call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList)
279	<	if (nMatches .gt. 0) FF_uses_GB = .true.
280	<
534	>	call getMatchingElementList(atypes, "is_GayBerne", .true., &
535	>	nMatches, MatchList)
536	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
537	>
538		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
539		if (nMatches .gt. 0) FF_uses_EAM = .true.
540	<
541	<	!! Assume sanity (for the sake of argument)
540	>
541	>
542		haveSaneForceField = .true.
543
544		!! check to make sure the FF_uses_RF setting makes sense
545	<
546	<	if (FF_uses_dipoles) then
545	>
546	>	if (FF_uses_Dipoles) then
547		if (FF_uses_RF) then
548		dielect = getDielect()
549		call initialize_rf(dielect)
#	Line 298 | Line 555 | contains
555		haveSaneForceField = .false.
556		return
557		endif
301	–	endif
302	–
303	–	if (FF_uses_LJ) then
304	–
305	–	select case (LJMIXPOLICY)
306	–	case (LB_MIXING_RULE)
307	–	call init_lj_FF(LB_MIXING_RULE, my_status)
308	–	case (EXPLICIT_MIXING_RULE)
309	–	call init_lj_FF(EXPLICIT_MIXING_RULE, my_status)
310	–	case default
311	–	write(default_error,*) 'unknown LJ Mixing Policy!'
312	–	thisStat = -1
313	–	haveSaneForceField = .false.
314	–	return
315	–	end select
316	–	if (my_status /= 0) then
317	–	thisStat = -1
318	–	haveSaneForceField = .false.
319	–	return
320	–	end if
321	–	havePolicies = .true.
558		endif
559
324	–	if (FF_uses_sticky) then
325	–	call check_sticky_FF(my_status)
326	–	if (my_status /= 0) then
327	–	thisStat = -1
328	–	haveSaneForceField = .false.
329	–	return
330	–	end if
331	–	endif
332	–
333	–
560		if (FF_uses_EAM) then
561	<	call init_EAM_FF(my_status)
561	>	call init_EAM_FF(my_status)
562		if (my_status /= 0) then
563		write(default_error, *) "init_EAM_FF returned a bad status"
564		thisStat = -1
#	Line 341 | Line 567 | contains
567		end if
568		endif
569
570	<	if (FF_uses_GB) then
570	>	if (FF_uses_GayBerne) then
571		call check_gb_pair_FF(my_status)
572		if (my_status .ne. 0) then
573		thisStat = -1
#	Line 350 | Line 576 | contains
576		endif
577		endif
578
353	–	if (FF_uses_GB .and. FF_uses_LJ) then
354	–	endif
579		if (.not. haveNeighborList) then
580		!! Create neighbor lists
581		call expandNeighborList(nLocal, my_status)
#	Line 363 | Line 587 | contains
587		haveNeighborList = .true.
588		endif
589
366	–
367	–
590		end subroutine init_FF
369	–
591
592	+
593		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
594		!------------------------------------------------------------->
595	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
595	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
596		do_pot_c, do_stress_c, error)
597		!! Position array provided by C, dimensioned by getNlocal
598		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 379 | Line 601 | contains
601		!! Rotation Matrix for each long range particle in simulation.
602		real( kind = dp), dimension(9, nLocal) :: A
603		!! Unit vectors for dipoles (lab frame)
604	<	real( kind = dp ), dimension(3,nLocal) :: u_l
604	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
605		!! Force array provided by C, dimensioned by getNlocal
606		real ( kind = dp ), dimension(3,nLocal) :: f
607		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 417 | Line 639 | contains
639		integer :: localError
640		integer :: propPack_i, propPack_j
641		integer :: loopStart, loopEnd, loop
642	<
642	>	integer :: iHash
643		real(kind=dp) :: listSkin = 1.0
644	<
644	>
645		!! initialize local variables
646	<
646	>
647		#ifdef IS_MPI
648		pot_local = 0.0_dp
649		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 431 | Line 653 | contains
653		#else
654		natoms = nlocal
655		#endif
656	<
656	>
657		call doReadyCheck(localError)
658		if ( localError .ne. 0 ) then
659		call handleError("do_force_loop", "Not Initialized")
#	Line 439 | Line 661 | contains
661		return
662		end if
663		call zero_work_arrays()
664	<
664	>
665		do_pot = do_pot_c
666		do_stress = do_stress_c
667	<
667	>
668		! Gather all information needed by all force loops:
669	<
669	>
670		#ifdef IS_MPI
671	<
671	>
672		call gather(q, q_Row, plan_atom_row_3d)
673		call gather(q, q_Col, plan_atom_col_3d)
674
675		call gather(q_group, q_group_Row, plan_group_row_3d)
676		call gather(q_group, q_group_Col, plan_group_col_3d)
677	<
678	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
679	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
680	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
681	<
677	>
678	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
679	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
680	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
681	>
682		call gather(A, A_Row, plan_atom_row_rotation)
683		call gather(A, A_Col, plan_atom_col_rotation)
684		endif
685	<
685	>
686		#endif
687	<
687	>
688		!! Begin force loop timing:
689		#ifdef PROFILE
690		call cpu_time(forceTimeInitial)
691		nloops = nloops + 1
692		#endif
693	<
693	>
694		loopEnd = PAIR_LOOP
695		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
696		loopStart = PREPAIR_LOOP
#	Line 483 | Line 705 | contains
705		if (loop .eq. loopStart) then
706		#ifdef IS_MPI
707		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
708	<	update_nlist)
708	>	update_nlist)
709		#else
710		call checkNeighborList(nGroups, q_group, listSkin, &
711	<	update_nlist)
711	>	update_nlist)
712		#endif
713		endif
714	<
714	>
715		if (update_nlist) then
716		!! save current configuration and construct neighbor list
717		#ifdef IS_MPI
#	Line 500 | Line 722 | contains
722		neighborListSize = size(list)
723		nlist = 0
724		endif
725	<
725	>
726		istart = 1
727		#ifdef IS_MPI
728		iend = nGroupsInRow
#	Line 510 | Line 732 | contains
732		outer: do i = istart, iend
733
734		if (update_nlist) point(i) = nlist + 1
735	<
735	>
736		n_in_i = groupStartRow(i+1) - groupStartRow(i)
737	<
737	>
738		if (update_nlist) then
739		#ifdef IS_MPI
740		jstart = 1
#	Line 527 | Line 749 | contains
749		! make sure group i has neighbors
750		if (jstart .gt. jend) cycle outer
751		endif
752	<
752	>
753		do jnab = jstart, jend
754		if (update_nlist) then
755		j = jnab
#	Line 536 | Line 758 | contains
758		endif
759
760		#ifdef IS_MPI
761	+	me_j = atid_col(j)
762		call get_interatomic_vector(q_group_Row(:,i), &
763		q_group_Col(:,j), d_grp, rgrpsq)
764		#else
765	+	me_j = atid(j)
766		call get_interatomic_vector(q_group(:,i), &
767		q_group(:,j), d_grp, rgrpsq)
768		#endif
769
770	<	if (rgrpsq < rlistsq) then
770	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
771		if (update_nlist) then
772		nlist = nlist + 1
773	<
773	>
774		if (nlist > neighborListSize) then
775		#ifdef IS_MPI
776		call expandNeighborList(nGroupsInRow, listerror)
#	Line 560 | Line 784 | contains
784		end if
785		neighborListSize = size(list)
786		endif
787	<
787	>
788		list(nlist) = j
789		endif
790	<
790	>
791		if (loop .eq. PAIR_LOOP) then
792		vij = 0.0d0
793		fij(1:3) = 0.0d0
794		endif
795	<
795	>
796		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
797		in_switching_region)
798	<
798	>
799		n_in_j = groupStartCol(j+1) - groupStartCol(j)
800	<
800	>
801		do ia = groupStartRow(i), groupStartRow(i+1)-1
802	<
802	>
803		atom1 = groupListRow(ia)
804	<
804	>
805		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
806	<
806	>
807		atom2 = groupListCol(jb)
808	<
808	>
809		if (skipThisPair(atom1, atom2)) cycle inner
810
811		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 601 | Line 825 | contains
825		#ifdef IS_MPI
826		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
827		rgrpsq, d_grp, do_pot, do_stress, &
828	<	u_l, A, f, t, pot_local)
828	>	eFrame, A, f, t, pot_local)
829		#else
830		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
831		rgrpsq, d_grp, do_pot, do_stress, &
832	<	u_l, A, f, t, pot)
832	>	eFrame, A, f, t, pot)
833		#endif
834		else
835		#ifdef IS_MPI
836		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
837		do_pot, &
838	<	u_l, A, f, t, pot_local, vpair, fpair)
838	>	eFrame, A, f, t, pot_local, vpair, fpair)
839		#else
840		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
841		do_pot,  &
842	<	u_l, A, f, t, pot, vpair, fpair)
842	>	eFrame, A, f, t, pot, vpair, fpair)
843		#endif
844
845		vij = vij + vpair
#	Line 623 | Line 847 | contains
847		endif
848		enddo inner
849		enddo
850	<
850	>
851		if (loop .eq. PAIR_LOOP) then
852		if (in_switching_region) then
853		swderiv = vij*dswdr/rgrp
854		fij(1) = fij(1) + swderiv*d_grp(1)
855		fij(2) = fij(2) + swderiv*d_grp(2)
856		fij(3) = fij(3) + swderiv*d_grp(3)
857	<
857	>
858		do ia=groupStartRow(i), groupStartRow(i+1)-1
859		atom1=groupListRow(ia)
860		mf = mfactRow(atom1)
#	Line 644 | Line 868 | contains
868		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
869		#endif
870		enddo
871	<
871	>
872		do jb=groupStartCol(j), groupStartCol(j+1)-1
873		atom2=groupListCol(jb)
874		mf = mfactCol(atom2)
#	Line 659 | Line 883 | contains
883		#endif
884		enddo
885		endif
886	<
886	>
887		if (do_stress) call add_stress_tensor(d_grp, fij)
888		endif
889		end if
890		enddo
891		enddo outer
892	<
892	>
893		if (update_nlist) then
894		#ifdef IS_MPI
895		point(nGroupsInRow + 1) = nlist + 1
#	Line 679 | Line 903 | contains
903		update_nlist = .false.
904		endif
905		endif
906	<
906	>
907		if (loop .eq. PREPAIR_LOOP) then
908		call do_preforce(nlocal, pot)
909		endif
910	<
910	>
911		enddo
912	<
912	>
913		!! Do timing
914		#ifdef PROFILE
915		call cpu_time(forceTimeFinal)
916		forceTime = forceTime + forceTimeFinal - forceTimeInitial
917		#endif
918	<
918	>
919		#ifdef IS_MPI
920		!!distribute forces
921	<
921	>
922		f_temp = 0.0_dp
923		call scatter(f_Row,f_temp,plan_atom_row_3d)
924		do i = 1,nlocal
925		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
926		end do
927	<
927	>
928		f_temp = 0.0_dp
929		call scatter(f_Col,f_temp,plan_atom_col_3d)
930		do i = 1,nlocal
931		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
932		end do
933	<
934	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
933	>
934	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
935		t_temp = 0.0_dp
936		call scatter(t_Row,t_temp,plan_atom_row_3d)
937		do i = 1,nlocal
#	Line 715 | Line 939 | contains
939		end do
940		t_temp = 0.0_dp
941		call scatter(t_Col,t_temp,plan_atom_col_3d)
942	<
942	>
943		do i = 1,nlocal
944		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
945		end do
946		endif
947	<
947	>
948		if (do_pot) then
949		! scatter/gather pot_row into the members of my column
950		call scatter(pot_Row, pot_Temp, plan_atom_row)
951	<
951	>
952		! scatter/gather pot_local into all other procs
953		! add resultant to get total pot
954		do i = 1, nlocal
955		pot_local = pot_local + pot_Temp(i)
956		enddo
957	<
957	>
958		pot_Temp = 0.0_DP
959	<
959	>
960		call scatter(pot_Col, pot_Temp, plan_atom_col)
961		do i = 1, nlocal
962		pot_local = pot_local + pot_Temp(i)
963		enddo
964	<
964	>
965		endif
966		#endif
967	<
967	>
968		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
969	<
969	>
970		if (FF_uses_RF .and. SIM_uses_RF) then
971	<
971	>
972		#ifdef IS_MPI
973		call scatter(rf_Row,rf,plan_atom_row_3d)
974		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 752 | Line 976 | contains
976		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
977		end do
978		#endif
979	<
979	>
980		do i = 1, nLocal
981	<
981	>
982		rfpot = 0.0_DP
983		#ifdef IS_MPI
984		me_i = atid_row(i)
985		#else
986		me_i = atid(i)
987		#endif
988	+	iHash = InteractionHash(me_i,me_j)
989
990	<	if (PropertyMap(me_i)%is_DP) then
991	<
992	<	mu_i = PropertyMap(me_i)%dipole_moment
993	<
990	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
991	>
992	>	mu_i = getDipoleMoment(me_i)
993	>
994		!! The reaction field needs to include a self contribution
995		!! to the field:
996	<	call accumulate_self_rf(i, mu_i, u_l)
996	>	call accumulate_self_rf(i, mu_i, eFrame)
997		!! Get the reaction field contribution to the
998		!! potential and torques:
999	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
999	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1000		#ifdef IS_MPI
1001		pot_local = pot_local + rfpot
1002		#else
1003		pot = pot + rfpot
1004	<
1004	>
1005		#endif
1006	<	endif
1006	>	endif
1007		enddo
1008		endif
1009		endif
1010	<
1011	<
1010	>
1011	>
1012		#ifdef IS_MPI
1013	<
1013	>
1014		if (do_pot) then
1015		pot = pot + pot_local
1016		!! we assume the c code will do the allreduce to get the total potential
1017		!! we could do it right here if we needed to...
1018		endif
1019	<
1019	>
1020		if (do_stress) then
1021		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1022		mpi_comm_world,mpi_err)
1023		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1024		mpi_comm_world,mpi_err)
1025		endif
1026	<
1026	>
1027		#else
1028	<
1028	>
1029		if (do_stress) then
1030		tau = tau_Temp
1031		virial = virial_Temp
1032		endif
1033	<
1033	>
1034		#endif
1035	<
1035	>
1036		end subroutine do_force_loop
1037	<
1037	>
1038		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1039	<	u_l, A, f, t, pot, vpair, fpair)
1039	>	eFrame, A, f, t, pot, vpair, fpair)
1040
1041		real( kind = dp ) :: pot, vpair, sw
1042		real( kind = dp ), dimension(3) :: fpair
1043		real( kind = dp ), dimension(nLocal)   :: mfact
1044	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1044	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1045		real( kind = dp ), dimension(9,nLocal) :: A
1046		real( kind = dp ), dimension(3,nLocal) :: f
1047		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 826 | Line 1051 | contains
1051		real ( kind = dp ), intent(inout) :: rijsq
1052		real ( kind = dp )                :: r
1053		real ( kind = dp ), intent(inout) :: d(3)
1054	+	real ( kind = dp ) :: ebalance
1055		integer :: me_i, me_j
1056
1057	+	integer :: iHash
1058	+
1059		r = sqrt(rijsq)
1060		vpair = 0.0d0
1061		fpair(1:3) = 0.0d0
#	Line 839 | Line 1067 | contains
1067		me_i = atid(i)
1068		me_j = atid(j)
1069		#endif
842	–
843	–	if (FF_uses_LJ .and. SIM_uses_LJ) then
844	–
845	–	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
846	–	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
847	–	endif
848	–
849	–	endif
850	–
851	–	if (FF_uses_charges .and. SIM_uses_charges) then
852	–
853	–	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
854	–	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
855	–	endif
856	–
857	–	endif
858	–
859	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
860	–
861	–	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
862	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
863	–	do_pot)
864	–	if (FF_uses_RF .and. SIM_uses_RF) then
865	–	call accumulate_rf(i, j, r, u_l, sw)
866	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
867	–	endif
868	–	endif
1070
1071	+	iHash = InteractionHash(me_i, me_j)
1072	+
1073	+	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1074	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1075		endif
1076
1077	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1077	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1078	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1079	>	pot, eFrame, f, t, do_pot, corrMethod)
1080
1081	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1082	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
1083	<	do_pot)
1081	>	if (FF_uses_RF .and. SIM_uses_RF) then
1082	>
1083	>	! CHECK ME (RF needs to know about all electrostatic types)
1084	>	call accumulate_rf(i, j, r, eFrame, sw)
1085	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1086		endif
1087
1088		endif
1089
1090	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1091	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1092	+	pot, A, f, t, do_pot)
1093	+	endif
1094
1095	<	if (FF_uses_GB .and. SIM_uses_GB) then
1096	<
1097	<	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
1098	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
886	<	do_pot)
887	<	endif
1095	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1096	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1097	>	pot, A, f, t, do_pot)
1098	>	endif
1099
1100	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1101	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1102	+	pot, A, f, t, do_pot)
1103		endif
1104	<
1105	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1106	<
1107	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
894	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
895	<	do_pot)
896	<	endif
897	<
1104	>
1105	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1106	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1107	>	!           pot, A, f, t, do_pot)
1108		endif
1109	+
1110	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1111	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1112	+	do_pot)
1113	+	endif
1114	+
1115	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1116	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1117	+	pot, A, f, t, do_pot)
1118	+	endif
1119	+
1120	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1121	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1122	+	pot, A, f, t, do_pot)
1123	+	endif
1124
1125		end subroutine do_pair
1126
1127		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1128	<	do_pot, do_stress, u_l, A, f, t, pot)
1128	>	do_pot, do_stress, eFrame, A, f, t, pot)
1129
1130	<	real( kind = dp ) :: pot, sw
1131	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1132	<	real (kind=dp), dimension(9,nLocal) :: A
1133	<	real (kind=dp), dimension(3,nLocal) :: f
1134	<	real (kind=dp), dimension(3,nLocal) :: t
910	<
911	<	logical, intent(inout) :: do_pot, do_stress
912	<	integer, intent(in) :: i, j
913	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
914	<	real ( kind = dp )                :: r, rc
915	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
916	<
917	<	logical :: is_EAM_i, is_EAM_j
918	<
919	<	integer :: me_i, me_j
920	<
1130	>	real( kind = dp ) :: pot, sw
1131	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1132	>	real (kind=dp), dimension(9,nLocal) :: A
1133	>	real (kind=dp), dimension(3,nLocal) :: f
1134	>	real (kind=dp), dimension(3,nLocal) :: t
1135
1136	<	r = sqrt(rijsq)
1137	<	if (SIM_uses_molecular_cutoffs) then
1138	<	rc = sqrt(rcijsq)
1139	<	else
1140	<	rc = r
927	<	endif
928	<
1136	>	logical, intent(inout) :: do_pot, do_stress
1137	>	integer, intent(in) :: i, j
1138	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1139	>	real ( kind = dp )                :: r, rc
1140	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1141
1142	+	integer :: me_i, me_j, iHash
1143	+
1144		#ifdef IS_MPI
1145	<	me_i = atid_row(i)
1146	<	me_j = atid_col(j)
1145	>	me_i = atid_row(i)
1146	>	me_j = atid_col(j)
1147		#else
1148	<	me_i = atid(i)
1149	<	me_j = atid(j)
1148	>	me_i = atid(i)
1149	>	me_j = atid(j)
1150		#endif
1151	<
1152	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1153	<
1154	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1155	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1156	<
1157	<	endif
1158	<
1159	<	end subroutine do_prepair
1160	<
1161	<
1162	<	subroutine do_preforce(nlocal,pot)
1163	<	integer :: nlocal
1164	<	real( kind = dp ) :: pot
1165	<
1166	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1167	<	call calc_EAM_preforce_Frho(nlocal,pot)
1168	<	endif
1169	<
1170	<
1171	<	end subroutine do_preforce
1172	<
1173	<
1174	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1175	<
1176	<	real (kind = dp), dimension(3) :: q_i
1177	<	real (kind = dp), dimension(3) :: q_j
1178	<	real ( kind = dp ), intent(out) :: r_sq
1179	<	real( kind = dp ) :: d(3), scaled(3)
1180	<	integer i
1181	<
1182	<	d(1:3) = q_j(1:3) - q_i(1:3)
1183	<
1184	<	! Wrap back into periodic box if necessary
1185	<	if ( SIM_uses_PBC ) then
1186	<
1187	<	if( .not.boxIsOrthorhombic ) then
1188	<	! calc the scaled coordinates.
1189	<
1190	<	scaled = matmul(HmatInv, d)
1191	<
1192	<	! wrap the scaled coordinates
1193	<
1194	<	scaled = scaled  - anint(scaled)
1195	<
1196	<
1197	<	! calc the wrapped real coordinates from the wrapped scaled
1198	<	! coordinates
1199	<
1200	<	d = matmul(Hmat,scaled)
1201	<
1202	<	else
1203	<	! calc the scaled coordinates.
1204	<
1205	<	do i = 1, 3
1206	<	scaled(i) = d(i) * HmatInv(i,i)
1207	<
1208	<	! wrap the scaled coordinates
1209	<
1210	<	scaled(i) = scaled(i) - anint(scaled(i))
1211	<
1212	<	! calc the wrapped real coordinates from the wrapped scaled
1213	<	! coordinates
1214	<
1215	<	d(i) = scaled(i)*Hmat(i,i)
1216	<	enddo
1217	<	endif
1218	<
1219	<	endif
1220	<
1221	<	r_sq = dot_product(d,d)
1222	<
1223	<	end subroutine get_interatomic_vector
1224	<
1225	<	subroutine zero_work_arrays()
1012	<
1151	>
1152	>	iHash = InteractionHash(me_i, me_j)
1153	>
1154	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1155	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1156	>	endif
1157	>
1158	>	end subroutine do_prepair
1159	>
1160	>
1161	>	subroutine do_preforce(nlocal,pot)
1162	>	integer :: nlocal
1163	>	real( kind = dp ) :: pot
1164	>
1165	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1166	>	call calc_EAM_preforce_Frho(nlocal,pot)
1167	>	endif
1168	>
1169	>
1170	>	end subroutine do_preforce
1171	>
1172	>
1173	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1174	>
1175	>	real (kind = dp), dimension(3) :: q_i
1176	>	real (kind = dp), dimension(3) :: q_j
1177	>	real ( kind = dp ), intent(out) :: r_sq
1178	>	real( kind = dp ) :: d(3), scaled(3)
1179	>	integer i
1180	>
1181	>	d(1:3) = q_j(1:3) - q_i(1:3)
1182	>
1183	>	! Wrap back into periodic box if necessary
1184	>	if ( SIM_uses_PBC ) then
1185	>
1186	>	if( .not.boxIsOrthorhombic ) then
1187	>	! calc the scaled coordinates.
1188	>
1189	>	scaled = matmul(HmatInv, d)
1190	>
1191	>	! wrap the scaled coordinates
1192	>
1193	>	scaled = scaled  - anint(scaled)
1194	>
1195	>
1196	>	! calc the wrapped real coordinates from the wrapped scaled
1197	>	! coordinates
1198	>
1199	>	d = matmul(Hmat,scaled)
1200	>
1201	>	else
1202	>	! calc the scaled coordinates.
1203	>
1204	>	do i = 1, 3
1205	>	scaled(i) = d(i) * HmatInv(i,i)
1206	>
1207	>	! wrap the scaled coordinates
1208	>
1209	>	scaled(i) = scaled(i) - anint(scaled(i))
1210	>
1211	>	! calc the wrapped real coordinates from the wrapped scaled
1212	>	! coordinates
1213	>
1214	>	d(i) = scaled(i)*Hmat(i,i)
1215	>	enddo
1216	>	endif
1217	>
1218	>	endif
1219	>
1220	>	r_sq = dot_product(d,d)
1221	>
1222	>	end subroutine get_interatomic_vector
1223	>
1224	>	subroutine zero_work_arrays()
1225	>
1226		#ifdef IS_MPI
1014	–
1015	–	q_Row = 0.0_dp
1016	–	q_Col = 0.0_dp
1227
1228	<	q_group_Row = 0.0_dp
1229	<	q_group_Col = 0.0_dp
1230	<
1231	<	u_l_Row = 0.0_dp
1232	<	u_l_Col = 0.0_dp
1233	<
1234	<	A_Row = 0.0_dp
1235	<	A_Col = 0.0_dp
1236	<
1237	<	f_Row = 0.0_dp
1238	<	f_Col = 0.0_dp
1239	<	f_Temp = 0.0_dp
1240	<
1241	<	t_Row = 0.0_dp
1242	<	t_Col = 0.0_dp
1243	<	t_Temp = 0.0_dp
1244	<
1245	<	pot_Row = 0.0_dp
1246	<	pot_Col = 0.0_dp
1247	<	pot_Temp = 0.0_dp
1248	<
1249	<	rf_Row = 0.0_dp
1250	<	rf_Col = 0.0_dp
1251	<	rf_Temp = 0.0_dp
1252	<
1228	>	q_Row = 0.0_dp
1229	>	q_Col = 0.0_dp
1230	>
1231	>	q_group_Row = 0.0_dp
1232	>	q_group_Col = 0.0_dp
1233	>
1234	>	eFrame_Row = 0.0_dp
1235	>	eFrame_Col = 0.0_dp
1236	>
1237	>	A_Row = 0.0_dp
1238	>	A_Col = 0.0_dp
1239	>
1240	>	f_Row = 0.0_dp
1241	>	f_Col = 0.0_dp
1242	>	f_Temp = 0.0_dp
1243	>
1244	>	t_Row = 0.0_dp
1245	>	t_Col = 0.0_dp
1246	>	t_Temp = 0.0_dp
1247	>
1248	>	pot_Row = 0.0_dp
1249	>	pot_Col = 0.0_dp
1250	>	pot_Temp = 0.0_dp
1251	>
1252	>	rf_Row = 0.0_dp
1253	>	rf_Col = 0.0_dp
1254	>	rf_Temp = 0.0_dp
1255	>
1256		#endif
1257	<
1258	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1259	<	call clean_EAM()
1260	<	endif
1261	<
1262	<	rf = 0.0_dp
1263	<	tau_Temp = 0.0_dp
1264	<	virial_Temp = 0.0_dp
1265	<	end subroutine zero_work_arrays
1266	<
1267	<	function skipThisPair(atom1, atom2) result(skip_it)
1268	<	integer, intent(in) :: atom1
1269	<	integer, intent(in), optional :: atom2
1270	<	logical :: skip_it
1271	<	integer :: unique_id_1, unique_id_2
1272	<	integer :: me_i,me_j
1273	<	integer :: i
1274	<
1275	<	skip_it = .false.
1276	<
1277	<	!! there are a number of reasons to skip a pair or a particle
1278	<	!! mostly we do this to exclude atoms who are involved in short
1279	<	!! range interactions (bonds, bends, torsions), but we also need
1280	<	!! to exclude some overcounted interactions that result from
1281	<	!! the parallel decomposition
1282	<
1257	>
1258	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1259	>	call clean_EAM()
1260	>	endif
1261	>
1262	>	rf = 0.0_dp
1263	>	tau_Temp = 0.0_dp
1264	>	virial_Temp = 0.0_dp
1265	>	end subroutine zero_work_arrays
1266	>
1267	>	function skipThisPair(atom1, atom2) result(skip_it)
1268	>	integer, intent(in) :: atom1
1269	>	integer, intent(in), optional :: atom2
1270	>	logical :: skip_it
1271	>	integer :: unique_id_1, unique_id_2
1272	>	integer :: me_i,me_j
1273	>	integer :: i
1274	>
1275	>	skip_it = .false.
1276	>
1277	>	!! there are a number of reasons to skip a pair or a particle
1278	>	!! mostly we do this to exclude atoms who are involved in short
1279	>	!! range interactions (bonds, bends, torsions), but we also need
1280	>	!! to exclude some overcounted interactions that result from
1281	>	!! the parallel decomposition
1282	>
1283		#ifdef IS_MPI
1284	<	!! in MPI, we have to look up the unique IDs for each atom
1285	<	unique_id_1 = AtomRowToGlobal(atom1)
1284	>	!! in MPI, we have to look up the unique IDs for each atom
1285	>	unique_id_1 = AtomRowToGlobal(atom1)
1286		#else
1287	<	!! in the normal loop, the atom numbers are unique
1288	<	unique_id_1 = atom1
1287	>	!! in the normal loop, the atom numbers are unique
1288	>	unique_id_1 = atom1
1289		#endif
1290	<
1291	<	!! We were called with only one atom, so just check the global exclude
1292	<	!! list for this atom
1293	<	if (.not. present(atom2)) then
1294	<	do i = 1, nExcludes_global
1295	<	if (excludesGlobal(i) == unique_id_1) then
1296	<	skip_it = .true.
1297	<	return
1298	<	end if
1299	<	end do
1300	<	return
1301	<	end if
1302	<
1290	>
1291	>	!! We were called with only one atom, so just check the global exclude
1292	>	!! list for this atom
1293	>	if (.not. present(atom2)) then
1294	>	do i = 1, nExcludes_global
1295	>	if (excludesGlobal(i) == unique_id_1) then
1296	>	skip_it = .true.
1297	>	return
1298	>	end if
1299	>	end do
1300	>	return
1301	>	end if
1302	>
1303		#ifdef IS_MPI
1304	<	unique_id_2 = AtomColToGlobal(atom2)
1304	>	unique_id_2 = AtomColToGlobal(atom2)
1305		#else
1306	<	unique_id_2 = atom2
1306	>	unique_id_2 = atom2
1307		#endif
1308	<
1308	>
1309		#ifdef IS_MPI
1310	<	!! this situation should only arise in MPI simulations
1311	<	if (unique_id_1 == unique_id_2) then
1312	<	skip_it = .true.
1313	<	return
1314	<	end if
1315	<
1316	<	!! this prevents us from doing the pair on multiple processors
1317	<	if (unique_id_1 < unique_id_2) then
1318	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1319	<	skip_it = .true.
1320	<	return
1321	<	endif
1322	<	else
1323	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1324	<	skip_it = .true.
1325	<	return
1326	<	endif
1327	<	endif
1310	>	!! this situation should only arise in MPI simulations
1311	>	if (unique_id_1 == unique_id_2) then
1312	>	skip_it = .true.
1313	>	return
1314	>	end if
1315	>
1316	>	!! this prevents us from doing the pair on multiple processors
1317	>	if (unique_id_1 < unique_id_2) then
1318	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1319	>	skip_it = .true.
1320	>	return
1321	>	endif
1322	>	else
1323	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1324	>	skip_it = .true.
1325	>	return
1326	>	endif
1327	>	endif
1328		#endif
1329	<
1330	<	!! the rest of these situations can happen in all simulations:
1331	<	do i = 1, nExcludes_global
1332	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1333	<	(excludesGlobal(i) == unique_id_2)) then
1334	<	skip_it = .true.
1335	<	return
1336	<	endif
1337	<	enddo
1338	<
1339	<	do i = 1, nSkipsForAtom(atom1)
1340	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1341	<	skip_it = .true.
1342	<	return
1343	<	endif
1344	<	end do
1345	<
1346	<	return
1347	<	end function skipThisPair
1348	<
1349	<	function FF_UsesDirectionalAtoms() result(doesit)
1350	<	logical :: doesit
1351	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1352	<	FF_uses_GB .or. FF_uses_RF
1353	<	end function FF_UsesDirectionalAtoms
1354	<
1355	<	function FF_RequiresPrepairCalc() result(doesit)
1356	<	logical :: doesit
1357	<	doesit = FF_uses_EAM
1358	<	end function FF_RequiresPrepairCalc
1359	<
1360	<	function FF_RequiresPostpairCalc() result(doesit)
1361	<	logical :: doesit
1362	<	doesit = FF_uses_RF
1363	<	end function FF_RequiresPostpairCalc
1151	<
1329	>
1330	>	!! the rest of these situations can happen in all simulations:
1331	>	do i = 1, nExcludes_global
1332	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1333	>	(excludesGlobal(i) == unique_id_2)) then
1334	>	skip_it = .true.
1335	>	return
1336	>	endif
1337	>	enddo
1338	>
1339	>	do i = 1, nSkipsForAtom(atom1)
1340	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1341	>	skip_it = .true.
1342	>	return
1343	>	endif
1344	>	end do
1345	>
1346	>	return
1347	>	end function skipThisPair
1348	>
1349	>	function FF_UsesDirectionalAtoms() result(doesit)
1350	>	logical :: doesit
1351	>	doesit = FF_uses_DirectionalAtoms
1352	>	end function FF_UsesDirectionalAtoms
1353	>
1354	>	function FF_RequiresPrepairCalc() result(doesit)
1355	>	logical :: doesit
1356	>	doesit = FF_uses_EAM
1357	>	end function FF_RequiresPrepairCalc
1358	>
1359	>	function FF_RequiresPostpairCalc() result(doesit)
1360	>	logical :: doesit
1361	>	doesit = FF_uses_RF
1362	>	end function FF_RequiresPostpairCalc
1363	>
1364		#ifdef PROFILE
1365	<	function getforcetime() result(totalforcetime)
1366	<	real(kind=dp) :: totalforcetime
1367	<	totalforcetime = forcetime
1368	<	end function getforcetime
1365	>	function getforcetime() result(totalforcetime)
1366	>	real(kind=dp) :: totalforcetime
1367	>	totalforcetime = forcetime
1368	>	end function getforcetime
1369		#endif
1158	–
1159	–	!! This cleans componets of force arrays belonging only to fortran
1370
1371	<	subroutine add_stress_tensor(dpair, fpair)
1162	<
1163	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1164	<
1165	<	! because the d vector is the rj - ri vector, and
1166	<	! because fx, fy, fz are the force on atom i, we need a
1167	<	! negative sign here:
1168	<
1169	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1170	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1171	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1172	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1173	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1174	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1175	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1176	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1177	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1178	<
1179	<	virial_Temp = virial_Temp + &
1180	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1181	<
1182	<	end subroutine add_stress_tensor
1183	<
1184	<	end module doForces
1371	>	!! This cleans componets of force arrays belonging only to fortran
1372
1373	<	!! Interfaces for C programs to module....
1373	>	subroutine add_stress_tensor(dpair, fpair)
1374
1375	<	subroutine initFortranFF(LJMIXPOLICY, use_RF_c, thisStat)
1189	<	use doForces, ONLY: init_FF
1190	<	integer, intent(in) :: LJMIXPOLICY
1191	<	logical, intent(in) :: use_RF_c
1375	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1376
1377	<	integer, intent(out) :: thisStat
1378	<	call init_FF(LJMIXPOLICY, use_RF_c, thisStat)
1377	>	! because the d vector is the rj - ri vector, and
1378	>	! because fx, fy, fz are the force on atom i, we need a
1379	>	! negative sign here:
1380
1381	<	end subroutine initFortranFF
1381	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1382	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1383	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1384	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1385	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1386	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1387	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1388	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1389	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1390
1391	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1392	<	do_pot_c, do_stress_c, error)
1200	<
1201	<	use definitions, ONLY: dp
1202	<	use simulation
1203	<	use doForces, ONLY: do_force_loop
1204	<	!! Position array provided by C, dimensioned by getNlocal
1205	<	real ( kind = dp ), dimension(3, nLocal) :: q
1206	<	!! molecular center-of-mass position array
1207	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1208	<	!! Rotation Matrix for each long range particle in simulation.
1209	<	real( kind = dp), dimension(9, nLocal) :: A
1210	<	!! Unit vectors for dipoles (lab frame)
1211	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1212	<	!! Force array provided by C, dimensioned by getNlocal
1213	<	real ( kind = dp ), dimension(3,nLocal) :: f
1214	<	!! Torsion array provided by C, dimensioned by getNlocal
1215	<	real( kind = dp ), dimension(3,nLocal) :: t
1391	>	virial_Temp = virial_Temp + &
1392	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1393
1394	<	!! Stress Tensor
1395	<	real( kind = dp), dimension(9) :: tau
1396	<	real ( kind = dp ) :: pot
1220	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1221	<	integer :: error
1222	<
1223	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1224	<	do_pot_c, do_stress_c, error)
1225	<
1226	<	end subroutine doForceloop
1394	>	end subroutine add_stress_tensor
1395	>
1396	>	end module doForces

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