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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1628 by gezelter, Thu Oct 21 20:15:31 2004 UTC vs.
Revision 2275 by gezelter, Fri Aug 26 16:36:16 2005 UTC

#	Line 1 | Line 1
1	+	!!
2	+	!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	+	!!
4	+	!! The University of Notre Dame grants you ("Licensee") a
5	+	!! non-exclusive, royalty free, license to use, modify and
6	+	!! redistribute this software in source and binary code form, provided
7	+	!! that the following conditions are met:
8	+	!!
9	+	!! 1. Acknowledgement of the program authors must be made in any
10	+	!!    publication of scientific results based in part on use of the
11	+	!!    program.  An acceptable form of acknowledgement is citation of
12	+	!!    the article in which the program was described (Matthew
13	+	!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	+	!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	+	!!    Parallel Simulation Engine for Molecular Dynamics,"
16	+	!!    J. Comput. Chem. 26, pp. 252-271 (2005))
17	+	!!
18	+	!! 2. Redistributions of source code must retain the above copyright
19	+	!!    notice, this list of conditions and the following disclaimer.
20	+	!!
21	+	!! 3. Redistributions in binary form must reproduce the above copyright
22	+	!!    notice, this list of conditions and the following disclaimer in the
23	+	!!    documentation and/or other materials provided with the
24	+	!!    distribution.
25	+	!!
26	+	!! This software is provided "AS IS," without a warranty of any
27	+	!! kind. All express or implied conditions, representations and
28	+	!! warranties, including any implied warranty of merchantability,
29	+	!! fitness for a particular purpose or non-infringement, are hereby
30	+	!! excluded.  The University of Notre Dame and its licensors shall not
31	+	!! be liable for any damages suffered by licensee as a result of
32	+	!! using, modifying or distributing the software or its
33	+	!! derivatives. In no event will the University of Notre Dame or its
34	+	!! licensors be liable for any lost revenue, profit or data, or for
35	+	!! direct, indirect, special, consequential, incidental or punitive
36	+	!! damages, however caused and regardless of the theory of liability,
37	+	!! arising out of the use of or inability to use software, even if the
38	+	!! University of Notre Dame has been advised of the possibility of
39	+	!! such damages.
40	+	!!
41	+
42		!! doForces.F90
43		!! module doForces
44		!! Calculates Long Range forces.
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.2 2004-10-21 20:15:22 gezelter Exp $, $Date: 2004-10-21 20:15:22 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $
48	>	!! @version $Id: doForces.F90,v 1.31 2005-08-26 16:36:16 gezelter Exp $, $Date: 2005-08-26 16:36:16 $, $Name: not supported by cvs2svn $, $Revision: 1.31 $
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 31 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
38	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
41	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<	logical, save :: FF_uses_LJ
87	<	logical, save :: FF_uses_sticky
88	<	logical, save :: FF_uses_charges
89	<	logical, save :: FF_uses_dipoles
90	<	logical, save :: FF_uses_RF
91	<	logical, save :: FF_uses_GB
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>
89	>	logical, save :: FF_uses_DirectionalAtoms
90	>	logical, save :: FF_uses_Dipoles
91	>	logical, save :: FF_uses_GayBerne
92		logical, save :: FF_uses_EAM
93	<	logical, save :: SIM_uses_LJ
94	<	logical, save :: SIM_uses_sticky
95	<	logical, save :: SIM_uses_charges
53	<	logical, save :: SIM_uses_dipoles
54	<	logical, save :: SIM_uses_RF
55	<	logical, save :: SIM_uses_GB
93	>	logical, save :: FF_uses_RF
94	>
95	>	logical, save :: SIM_uses_DirectionalAtoms
96		logical, save :: SIM_uses_EAM
97	+	logical, save :: SIM_uses_RF
98		logical, save :: SIM_requires_postpair_calc
99		logical, save :: SIM_requires_prepair_calc
59	–	logical, save :: SIM_uses_directional_atoms
100		logical, save :: SIM_uses_PBC
61	–	logical, save :: SIM_uses_molecular_cutoffs
101
63	–	real(kind=dp), save :: rlist, rlistsq
64	–
102		public :: init_FF
103	+	public :: setDefaultCutoffs
104		public :: do_force_loop
105	<	public :: setRlistDF
105	>	public :: createInteractionHash
106	>	public :: createGtypeCutoffMap
107
108		#ifdef PROFILE
109		public :: getforcetime
#	Line 72 | Line 111 | module doForces
111		real :: forceTimeInitial, forceTimeFinal
112		integer :: nLoops
113		#endif
114	+
115	+	!! Variables for cutoff mapping and interaction mapping
116	+	! Bit hash to determine pair-pair interactions.
117	+	integer, dimension(:,:), allocatable :: InteractionHash
118	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
119	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
120	+	integer, dimension(:), allocatable :: groupToGtype
121	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
122	+	type ::gtypeCutoffs
123	+	real(kind=dp) :: rcut
124	+	real(kind=dp) :: rcutsq
125	+	real(kind=dp) :: rlistsq
126	+	end type gtypeCutoffs
127	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
128
129	<	type :: Properties
130	<	logical :: is_lj     = .false.
131	<	logical :: is_sticky = .false.
79	<	logical :: is_dp     = .false.
80	<	logical :: is_gb     = .false.
81	<	logical :: is_eam    = .false.
82	<	logical :: is_charge = .false.
83	<	real(kind=DP) :: charge = 0.0_DP
84	<	real(kind=DP) :: dipole_moment = 0.0_DP
85	<	end type Properties
86	<
87	<	type(Properties), dimension(:),allocatable :: PropertyMap
88	<
129	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
130	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
131	>
132		contains
133
134	<	subroutine setRlistDF( this_rlist )
92	<
93	<	real(kind=dp) :: this_rlist
94	<
95	<	rlist = this_rlist
96	<	rlistsq = rlist * rlist
97	<
98	<	haveRlist = .true.
99	<
100	<	end subroutine setRlistDF
101	<
102	<	subroutine createPropertyMap(status)
134	>	subroutine createInteractionHash(status)
135		integer :: nAtypes
136	<	integer :: status
136	>	integer, intent(out) :: status
137		integer :: i
138	<	logical :: thisProperty
139	<	real (kind=DP) :: thisDPproperty
138	>	integer :: j
139	>	integer :: iHash
140	>	!! Test Types
141	>	logical :: i_is_LJ
142	>	logical :: i_is_Elect
143	>	logical :: i_is_Sticky
144	>	logical :: i_is_StickyP
145	>	logical :: i_is_GB
146	>	logical :: i_is_EAM
147	>	logical :: i_is_Shape
148	>	logical :: j_is_LJ
149	>	logical :: j_is_Elect
150	>	logical :: j_is_Sticky
151	>	logical :: j_is_StickyP
152	>	logical :: j_is_GB
153	>	logical :: j_is_EAM
154	>	logical :: j_is_Shape
155	>	real(kind=dp) :: myRcut
156
157	<	status = 0
157	>	status = 0
158
159	+	if (.not. associated(atypes)) then
160	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
161	+	status = -1
162	+	return
163	+	endif
164	+
165		nAtypes = getSize(atypes)
166	<
166	>
167		if (nAtypes == 0) then
168		status = -1
169		return
170		end if
171	<
172	<	if (.not. allocated(PropertyMap)) then
173	<	allocate(PropertyMap(nAtypes))
171	>
172	>	if (.not. allocated(InteractionHash)) then
173	>	allocate(InteractionHash(nAtypes,nAtypes))
174		endif
175
176	+	if (.not. allocated(atypeMaxCutoff)) then
177	+	allocate(atypeMaxCutoff(nAtypes))
178	+	endif
179	+
180		do i = 1, nAtypes
181	<	call getElementProperty(atypes, i, "is_LJ", thisProperty)
182	<	PropertyMap(i)%is_LJ = thisProperty
181	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
182	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
183	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
184	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
185	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
186	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
187	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
188
189	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
127	<	PropertyMap(i)%is_Charge = thisProperty
128	<
129	<	if (thisProperty) then
130	<	call getElementProperty(atypes, i, "charge", thisDPproperty)
131	<	PropertyMap(i)%charge = thisDPproperty
132	<	endif
189	>	do j = i, nAtypes
190
191	<	call getElementProperty(atypes, i, "is_DP", thisProperty)
192	<	PropertyMap(i)%is_DP = thisProperty
191	>	iHash = 0
192	>	myRcut = 0.0_dp
193
194	<	if (thisProperty) then
195	<	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
196	<	PropertyMap(i)%dipole_moment = thisDPproperty
197	<	endif
194	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
195	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
196	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
197	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
198	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
199	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
200	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
201
202	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
203	<	PropertyMap(i)%is_Sticky = thisProperty
204	<	call getElementProperty(atypes, i, "is_GB", thisProperty)
205	<	PropertyMap(i)%is_GB = thisProperty
206	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
207	<	PropertyMap(i)%is_EAM = thisProperty
202	>	if (i_is_LJ .and. j_is_LJ) then
203	>	iHash = ior(iHash, LJ_PAIR)
204	>	endif
205	>
206	>	if (i_is_Elect .and. j_is_Elect) then
207	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
208	>	endif
209	>
210	>	if (i_is_Sticky .and. j_is_Sticky) then
211	>	iHash = ior(iHash, STICKY_PAIR)
212	>	endif
213	>
214	>	if (i_is_StickyP .and. j_is_StickyP) then
215	>	iHash = ior(iHash, STICKYPOWER_PAIR)
216	>	endif
217	>
218	>	if (i_is_EAM .and. j_is_EAM) then
219	>	iHash = ior(iHash, EAM_PAIR)
220	>	endif
221	>
222	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
223	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
224	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
225	>
226	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
227	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
228	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
229	>
230	>
231	>	InteractionHash(i,j) = iHash
232	>	InteractionHash(j,i) = iHash
233	>
234	>	end do
235	>
236		end do
237
238	<	havePropertyMap = .true.
238	>	haveInteractionHash = .true.
239	>	end subroutine createInteractionHash
240
241	<	end subroutine createPropertyMap
241	>	subroutine createGtypeCutoffMap(stat)
242	>
243	>	integer, intent(out), optional :: stat
244	>	logical :: i_is_LJ
245	>	logical :: i_is_Elect
246	>	logical :: i_is_Sticky
247	>	logical :: i_is_StickyP
248	>	logical :: i_is_GB
249	>	logical :: i_is_EAM
250	>	logical :: i_is_Shape
251	>
252	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
253	>	integer :: n_in_i
254	>	real(kind=dp):: thisSigma, bigSigma, thisRcut
255	>	real(kind=dp) :: biggestAtypeCutoff
256	>
257	>	stat = 0
258	>	if (.not. haveInteractionHash) then
259	>	call createInteractionHash(myStatus)
260	>	if (myStatus .ne. 0) then
261	>	write(default_error, *) 'createInteractionHash failed in doForces!'
262	>	stat = -1
263	>	return
264	>	endif
265	>	endif
266	>
267	>	nAtypes = getSize(atypes)
268	>
269	>	do i = 1, nAtypes
270	>	if (SimHasAtype(i)) then
271	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
272	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
273	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
274	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
275	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
276	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
277	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
278	>
279	>	if (i_is_LJ) then
280	>	thisRcut = getSigma(i) * 2.5_dp
281	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
282	>	endif
283	>	if (i_is_Elect) then
284	>	thisRcut = defaultRcut
285	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
286	>	endif
287	>	if (i_is_Sticky) then
288	>	thisRcut = getStickyCut(i)
289	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
290	>	endif
291	>	if (i_is_StickyP) then
292	>	thisRcut = getStickyPowerCut(i)
293	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
294	>	endif
295	>	if (i_is_GB) then
296	>	thisRcut = getGayBerneCut(i)
297	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
298	>	endif
299	>	if (i_is_EAM) then
300	>	thisRcut = getEAMCut(i)
301	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
302	>	endif
303	>	if (i_is_Shape) then
304	>	thisRcut = getShapeCut(i)
305	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
306	>	endif
307	>
308	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
309	>	biggestAtypeCutoff = atypeMaxCutoff(i)
310	>	endif
311	>	endif
312	>	enddo
313	>
314	>	istart = 1
315	>	#ifdef IS_MPI
316	>	iend = nGroupsInRow
317	>	#else
318	>	iend = nGroups
319	>	#endif
320	>	outer: do i = istart, iend
321	>
322	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
323	>
324	>	#ifdef IS_MPI
325	>	jstart = 1
326	>	jend = nGroupsInCol
327	>	#else
328	>	jstart = i+1
329	>	jend = nGroups
330	>	#endif
331	>
332	>
333	>
334	>
335	>
336	>
337	>	enddo outer
338	>
339	>	haveGtypeCutoffMap = .true.
340	>	end subroutine createGtypeCutoffMap
341	>
342	>	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
343	>	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
344	>	integer, intent(in) :: cutPolicy
345	>
346	>	defaultRcut = defRcut
347	>	defaultRsw = defRsw
348	>	defaultRlist = defRlist
349	>	cutoffPolicy = cutPolicy
350	>	end subroutine setDefaultCutoffs
351	>
352	>	subroutine setCutoffPolicy(cutPolicy)
353
354	+	integer, intent(in) :: cutPolicy
355	+	cutoffPolicy = cutPolicy
356	+	call createGtypeCutoffMap()
357	+
358	+	end subroutine setCutoffPolicy
359	+
360	+
361		subroutine setSimVariables()
362	<	SIM_uses_LJ = SimUsesLJ()
156	<	SIM_uses_sticky = SimUsesSticky()
157	<	SIM_uses_charges = SimUsesCharges()
158	<	SIM_uses_dipoles = SimUsesDipoles()
159	<	SIM_uses_RF = SimUsesRF()
160	<	SIM_uses_GB = SimUsesGB()
362	>	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
363		SIM_uses_EAM = SimUsesEAM()
364	+	SIM_uses_RF = SimUsesRF()
365		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
366		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
164	–	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
367		SIM_uses_PBC = SimUsesPBC()
166	–	!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs()
368
369		haveSIMvariables = .true.
370
#	Line 176 | Line 377 | contains
377		integer :: myStatus
378
379		error = 0
179	–
180	–	if (.not. havePropertyMap) then
380
381	<	myStatus = 0
381	>	if (.not. haveInteractionHash) then
382	>	myStatus = 0
383	>	call createInteractionHash(myStatus)
384	>	if (myStatus .ne. 0) then
385	>	write(default_error, *) 'createInteractionHash failed in doForces!'
386	>	error = -1
387	>	return
388	>	endif
389	>	endif
390
391	<	call createPropertyMap(myStatus)
392	<
391	>	if (.not. haveGtypeCutoffMap) then
392	>	myStatus = 0
393	>	call createGtypeCutoffMap(myStatus)
394		if (myStatus .ne. 0) then
395	<	write(default_error, *) 'createPropertyMap failed in doForces!'
395	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
396		error = -1
397		return
398		endif
#	Line 221 | Line 429 | contains
429		#endif
430		return
431		end subroutine doReadyCheck
224	–
432
433	+
434		subroutine init_FF(use_RF_c, thisStat)
435
436		logical, intent(in) :: use_RF_c
#	Line 237 | Line 445 | contains
445
446		!! Fortran's version of a cast:
447		FF_uses_RF = use_RF_c
448	<
448	>
449		!! init_FF is called *after* all of the atom types have been
450		!! defined in atype_module using the new_atype subroutine.
451		!!
452		!! this will scan through the known atypes and figure out what
453		!! interactions are used by the force field.
454	<
455	<	FF_uses_LJ = .false.
456	<	FF_uses_sticky = .false.
457	<	FF_uses_charges = .false.
250	<	FF_uses_dipoles = .false.
251	<	FF_uses_GB = .false.
454	>
455	>	FF_uses_DirectionalAtoms = .false.
456	>	FF_uses_Dipoles = .false.
457	>	FF_uses_GayBerne = .false.
458		FF_uses_EAM = .false.
459	+
460	+	call getMatchingElementList(atypes, "is_Directional", .true., &
461	+	nMatches, MatchList)
462	+	if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
463	+
464	+	call getMatchingElementList(atypes, "is_Dipole", .true., &
465	+	nMatches, MatchList)
466	+	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
467
468	<	call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
469	<	if (nMatches .gt. 0) FF_uses_LJ = .true.
470	<
471	<	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
258	<	if (nMatches .gt. 0) FF_uses_charges = .true.
259	<
260	<	call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
261	<	if (nMatches .gt. 0) FF_uses_dipoles = .true.
262	<
263	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
264	<	MatchList)
265	<	if (nMatches .gt. 0) FF_uses_Sticky = .true.
266	<
267	<	call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList)
268	<	if (nMatches .gt. 0) FF_uses_GB = .true.
269	<
468	>	call getMatchingElementList(atypes, "is_GayBerne", .true., &
469	>	nMatches, MatchList)
470	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
471	>
472		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
473		if (nMatches .gt. 0) FF_uses_EAM = .true.
474	<
475	<	!! Assume sanity (for the sake of argument)
474	>
475	>
476		haveSaneForceField = .true.
477	<
477	>
478		!! check to make sure the FF_uses_RF setting makes sense
479	<
480	<	if (FF_uses_dipoles) then
479	>
480	>	if (FF_uses_Dipoles) then
481		if (FF_uses_RF) then
482		dielect = getDielect()
483		call initialize_rf(dielect)
#	Line 287 | Line 489 | contains
489		haveSaneForceField = .false.
490		return
491		endif
290	–	endif
291	–
292	–	if (FF_uses_sticky) then
293	–	call check_sticky_FF(my_status)
294	–	if (my_status /= 0) then
295	–	thisStat = -1
296	–	haveSaneForceField = .false.
297	–	return
298	–	end if
492		endif
493
494		if (FF_uses_EAM) then
495	<	call init_EAM_FF(my_status)
495	>	call init_EAM_FF(my_status)
496		if (my_status /= 0) then
497		write(default_error, *) "init_EAM_FF returned a bad status"
498		thisStat = -1
#	Line 308 | Line 501 | contains
501		end if
502		endif
503
504	<	if (FF_uses_GB) then
504	>	if (FF_uses_GayBerne) then
505		call check_gb_pair_FF(my_status)
506		if (my_status .ne. 0) then
507		thisStat = -1
#	Line 317 | Line 510 | contains
510		endif
511		endif
512
320	–	if (FF_uses_GB .and. FF_uses_LJ) then
321	–	endif
322	–
513		if (.not. haveNeighborList) then
514		!! Create neighbor lists
515		call expandNeighborList(nLocal, my_status)
#	Line 329 | Line 519 | contains
519		return
520		endif
521		haveNeighborList = .true.
522	<	endif
523	<
522	>	endif
523	>
524		end subroutine init_FF
335	–
525
526	+
527		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
528		!------------------------------------------------------------->
529	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
529	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
530		do_pot_c, do_stress_c, error)
531		!! Position array provided by C, dimensioned by getNlocal
532		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 345 | Line 535 | contains
535		!! Rotation Matrix for each long range particle in simulation.
536		real( kind = dp), dimension(9, nLocal) :: A
537		!! Unit vectors for dipoles (lab frame)
538	<	real( kind = dp ), dimension(3,nLocal) :: u_l
538	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
539		!! Force array provided by C, dimensioned by getNlocal
540		real ( kind = dp ), dimension(3,nLocal) :: f
541		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 383 | Line 573 | contains
573		integer :: localError
574		integer :: propPack_i, propPack_j
575		integer :: loopStart, loopEnd, loop
576	<
576	>	integer :: iHash
577		real(kind=dp) :: listSkin = 1.0
578	<
578	>
579		!! initialize local variables
580	<
580	>
581		#ifdef IS_MPI
582		pot_local = 0.0_dp
583		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 397 | Line 587 | contains
587		#else
588		natoms = nlocal
589		#endif
590	<
590	>
591		call doReadyCheck(localError)
592		if ( localError .ne. 0 ) then
593		call handleError("do_force_loop", "Not Initialized")
#	Line 405 | Line 595 | contains
595		return
596		end if
597		call zero_work_arrays()
598	<
598	>
599		do_pot = do_pot_c
600		do_stress = do_stress_c
601	<
601	>
602		! Gather all information needed by all force loops:
603	<
603	>
604		#ifdef IS_MPI
605	<
605	>
606		call gather(q, q_Row, plan_atom_row_3d)
607		call gather(q, q_Col, plan_atom_col_3d)
608
609		call gather(q_group, q_group_Row, plan_group_row_3d)
610		call gather(q_group, q_group_Col, plan_group_col_3d)
611	<
612	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
613	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
614	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
615	<
611	>
612	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
613	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
614	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
615	>
616		call gather(A, A_Row, plan_atom_row_rotation)
617		call gather(A, A_Col, plan_atom_col_rotation)
618		endif
619	<
619	>
620		#endif
621	<
621	>
622		!! Begin force loop timing:
623		#ifdef PROFILE
624		call cpu_time(forceTimeInitial)
625		nloops = nloops + 1
626		#endif
627	<
627	>
628		loopEnd = PAIR_LOOP
629		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
630		loopStart = PREPAIR_LOOP
#	Line 449 | Line 639 | contains
639		if (loop .eq. loopStart) then
640		#ifdef IS_MPI
641		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
642	<	update_nlist)
642	>	update_nlist)
643		#else
644		call checkNeighborList(nGroups, q_group, listSkin, &
645	<	update_nlist)
645	>	update_nlist)
646		#endif
647		endif
648	<
648	>
649		if (update_nlist) then
650		!! save current configuration and construct neighbor list
651		#ifdef IS_MPI
#	Line 466 | Line 656 | contains
656		neighborListSize = size(list)
657		nlist = 0
658		endif
659	<
659	>
660		istart = 1
661		#ifdef IS_MPI
662		iend = nGroupsInRow
#	Line 476 | Line 666 | contains
666		outer: do i = istart, iend
667
668		if (update_nlist) point(i) = nlist + 1
669	<
669	>
670		n_in_i = groupStartRow(i+1) - groupStartRow(i)
671	<
671	>
672		if (update_nlist) then
673		#ifdef IS_MPI
674		jstart = 1
#	Line 493 | Line 683 | contains
683		! make sure group i has neighbors
684		if (jstart .gt. jend) cycle outer
685		endif
686	<
686	>
687		do jnab = jstart, jend
688		if (update_nlist) then
689		j = jnab
#	Line 502 | Line 692 | contains
692		endif
693
694		#ifdef IS_MPI
695	+	me_j = atid_col(j)
696		call get_interatomic_vector(q_group_Row(:,i), &
697		q_group_Col(:,j), d_grp, rgrpsq)
698		#else
699	+	me_j = atid(j)
700		call get_interatomic_vector(q_group(:,i), &
701		q_group(:,j), d_grp, rgrpsq)
702		#endif
703
704	<	if (rgrpsq < rlistsq) then
704	>	if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
705		if (update_nlist) then
706		nlist = nlist + 1
707	<
707	>
708		if (nlist > neighborListSize) then
709		#ifdef IS_MPI
710		call expandNeighborList(nGroupsInRow, listerror)
#	Line 526 | Line 718 | contains
718		end if
719		neighborListSize = size(list)
720		endif
721	<
721	>
722		list(nlist) = j
723		endif
724	<
724	>
725		if (loop .eq. PAIR_LOOP) then
726		vij = 0.0d0
727		fij(1:3) = 0.0d0
728		endif
729	<
729	>
730		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
731		in_switching_region)
732	<
732	>
733		n_in_j = groupStartCol(j+1) - groupStartCol(j)
734	<
734	>
735		do ia = groupStartRow(i), groupStartRow(i+1)-1
736	<
736	>
737		atom1 = groupListRow(ia)
738	<
738	>
739		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
740	<
740	>
741		atom2 = groupListCol(jb)
742	<
742	>
743		if (skipThisPair(atom1, atom2)) cycle inner
744
745		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 567 | Line 759 | contains
759		#ifdef IS_MPI
760		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
761		rgrpsq, d_grp, do_pot, do_stress, &
762	<	u_l, A, f, t, pot_local)
762	>	eFrame, A, f, t, pot_local)
763		#else
764		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
765		rgrpsq, d_grp, do_pot, do_stress, &
766	<	u_l, A, f, t, pot)
766	>	eFrame, A, f, t, pot)
767		#endif
768		else
769		#ifdef IS_MPI
770		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
771		do_pot, &
772	<	u_l, A, f, t, pot_local, vpair, fpair)
772	>	eFrame, A, f, t, pot_local, vpair, fpair)
773		#else
774		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
775		do_pot,  &
776	<	u_l, A, f, t, pot, vpair, fpair)
776	>	eFrame, A, f, t, pot, vpair, fpair)
777		#endif
778
779		vij = vij + vpair
#	Line 589 | Line 781 | contains
781		endif
782		enddo inner
783		enddo
784	<
784	>
785		if (loop .eq. PAIR_LOOP) then
786		if (in_switching_region) then
787		swderiv = vij*dswdr/rgrp
788		fij(1) = fij(1) + swderiv*d_grp(1)
789		fij(2) = fij(2) + swderiv*d_grp(2)
790		fij(3) = fij(3) + swderiv*d_grp(3)
791	<
791	>
792		do ia=groupStartRow(i), groupStartRow(i+1)-1
793		atom1=groupListRow(ia)
794		mf = mfactRow(atom1)
#	Line 610 | Line 802 | contains
802		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
803		#endif
804		enddo
805	<
805	>
806		do jb=groupStartCol(j), groupStartCol(j+1)-1
807		atom2=groupListCol(jb)
808		mf = mfactCol(atom2)
#	Line 625 | Line 817 | contains
817		#endif
818		enddo
819		endif
820	<
820	>
821		if (do_stress) call add_stress_tensor(d_grp, fij)
822		endif
823		end if
824		enddo
825		enddo outer
826	<
826	>
827		if (update_nlist) then
828		#ifdef IS_MPI
829		point(nGroupsInRow + 1) = nlist + 1
#	Line 645 | Line 837 | contains
837		update_nlist = .false.
838		endif
839		endif
840	<
840	>
841		if (loop .eq. PREPAIR_LOOP) then
842		call do_preforce(nlocal, pot)
843		endif
844	<
844	>
845		enddo
846	<
846	>
847		!! Do timing
848		#ifdef PROFILE
849		call cpu_time(forceTimeFinal)
850		forceTime = forceTime + forceTimeFinal - forceTimeInitial
851		#endif
852	<
852	>
853		#ifdef IS_MPI
854		!!distribute forces
855	<
855	>
856		f_temp = 0.0_dp
857		call scatter(f_Row,f_temp,plan_atom_row_3d)
858		do i = 1,nlocal
859		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
860		end do
861	<
861	>
862		f_temp = 0.0_dp
863		call scatter(f_Col,f_temp,plan_atom_col_3d)
864		do i = 1,nlocal
865		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
866		end do
867	<
868	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
867	>
868	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
869		t_temp = 0.0_dp
870		call scatter(t_Row,t_temp,plan_atom_row_3d)
871		do i = 1,nlocal
#	Line 681 | Line 873 | contains
873		end do
874		t_temp = 0.0_dp
875		call scatter(t_Col,t_temp,plan_atom_col_3d)
876	<
876	>
877		do i = 1,nlocal
878		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
879		end do
880		endif
881	<
881	>
882		if (do_pot) then
883		! scatter/gather pot_row into the members of my column
884		call scatter(pot_Row, pot_Temp, plan_atom_row)
885	<
885	>
886		! scatter/gather pot_local into all other procs
887		! add resultant to get total pot
888		do i = 1, nlocal
889		pot_local = pot_local + pot_Temp(i)
890		enddo
891	<
891	>
892		pot_Temp = 0.0_DP
893	<
893	>
894		call scatter(pot_Col, pot_Temp, plan_atom_col)
895		do i = 1, nlocal
896		pot_local = pot_local + pot_Temp(i)
897		enddo
898	<
898	>
899		endif
900		#endif
901	<
901	>
902		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
903	<
903	>
904		if (FF_uses_RF .and. SIM_uses_RF) then
905	<
905	>
906		#ifdef IS_MPI
907		call scatter(rf_Row,rf,plan_atom_row_3d)
908		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 718 | Line 910 | contains
910		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
911		end do
912		#endif
913	<
913	>
914		do i = 1, nLocal
915	<
915	>
916		rfpot = 0.0_DP
917		#ifdef IS_MPI
918		me_i = atid_row(i)
919		#else
920		me_i = atid(i)
921		#endif
922	+	iHash = InteractionHash(me_i,me_j)
923
924	<	if (PropertyMap(me_i)%is_DP) then
925	<
926	<	mu_i = PropertyMap(me_i)%dipole_moment
927	<
924	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
925	>
926	>	mu_i = getDipoleMoment(me_i)
927	>
928		!! The reaction field needs to include a self contribution
929		!! to the field:
930	<	call accumulate_self_rf(i, mu_i, u_l)
930	>	call accumulate_self_rf(i, mu_i, eFrame)
931		!! Get the reaction field contribution to the
932		!! potential and torques:
933	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
933	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
934		#ifdef IS_MPI
935		pot_local = pot_local + rfpot
936		#else
937		pot = pot + rfpot
938	<
938	>
939		#endif
940	<	endif
940	>	endif
941		enddo
942		endif
943		endif
944	<
945	<
944	>
945	>
946		#ifdef IS_MPI
947	<
947	>
948		if (do_pot) then
949		pot = pot + pot_local
950		!! we assume the c code will do the allreduce to get the total potential
951		!! we could do it right here if we needed to...
952		endif
953	<
953	>
954		if (do_stress) then
955		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
956		mpi_comm_world,mpi_err)
957		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
958		mpi_comm_world,mpi_err)
959		endif
960	<
960	>
961		#else
962	<
962	>
963		if (do_stress) then
964		tau = tau_Temp
965		virial = virial_Temp
966		endif
967	<
967	>
968		#endif
969	<
969	>
970		end subroutine do_force_loop
971	<
971	>
972		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
973	<	u_l, A, f, t, pot, vpair, fpair)
973	>	eFrame, A, f, t, pot, vpair, fpair)
974
975		real( kind = dp ) :: pot, vpair, sw
976		real( kind = dp ), dimension(3) :: fpair
977		real( kind = dp ), dimension(nLocal)   :: mfact
978	<	real( kind = dp ), dimension(3,nLocal) :: u_l
978	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
979		real( kind = dp ), dimension(9,nLocal) :: A
980		real( kind = dp ), dimension(3,nLocal) :: f
981		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 792 | Line 985 | contains
985		real ( kind = dp ), intent(inout) :: rijsq
986		real ( kind = dp )                :: r
987		real ( kind = dp ), intent(inout) :: d(3)
988	+	real ( kind = dp ) :: ebalance
989		integer :: me_i, me_j
990
991	+	integer :: iHash
992	+
993		r = sqrt(rijsq)
994		vpair = 0.0d0
995		fpair(1:3) = 0.0d0
#	Line 805 | Line 1001 | contains
1001		me_i = atid(i)
1002		me_j = atid(j)
1003		#endif
1004	<
1005	<	if (FF_uses_LJ .and. SIM_uses_LJ) then
1006	<
1007	<	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
1008	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
813	<	endif
814	<
1004	>
1005	>	iHash = InteractionHash(me_i, me_j)
1006	>
1007	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1008	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1009		endif
1010	<
1011	<	if (FF_uses_charges .and. SIM_uses_charges) then
1012	<
1013	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
1014	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1015	<	endif
1016	<
1017	<	endif
1018	<
1019	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
826	<
827	<	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
828	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
829	<	do_pot)
830	<	if (FF_uses_RF .and. SIM_uses_RF) then
831	<	call accumulate_rf(i, j, r, u_l, sw)
832	<	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
833	<	endif
1010	>
1011	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1012	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1013	>	pot, eFrame, f, t, do_pot)
1014	>
1015	>	if (FF_uses_RF .and. SIM_uses_RF) then
1016	>
1017	>	! CHECK ME (RF needs to know about all electrostatic types)
1018	>	call accumulate_rf(i, j, r, eFrame, sw)
1019	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1020		endif
1021
1022		endif
1023
1024	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1024	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1025	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1026	>	pot, A, f, t, do_pot)
1027	>	endif
1028
1029	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1030	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
1031	<	do_pot)
1032	<	endif
1029	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1030	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1031	>	pot, A, f, t, do_pot)
1032	>	endif
1033
1034	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1035	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1036	+	pot, A, f, t, do_pot)
1037		endif
1038	+
1039	+	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1040	+	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1041	+	!           pot, A, f, t, do_pot)
1042	+	endif
1043
1044	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1045	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1046	+	do_pot)
1047	+	endif
1048
1049	<	if (FF_uses_GB .and. SIM_uses_GB) then
1050	<
1051	<	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
1052	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
852	<	do_pot)
853	<	endif
1049	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1050	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1051	>	pot, A, f, t, do_pot)
1052	>	endif
1053
1054	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1055	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1056	+	pot, A, f, t, do_pot)
1057		endif
856	–
857	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
858	–
859	–	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
860	–	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
861	–	do_pot)
862	–	endif
863	–
864	–	endif
1058
1059		end subroutine do_pair
1060
1061		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1062	<	do_pot, do_stress, u_l, A, f, t, pot)
1062	>	do_pot, do_stress, eFrame, A, f, t, pot)
1063
1064	<	real( kind = dp ) :: pot, sw
1065	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1066	<	real (kind=dp), dimension(9,nLocal) :: A
1067	<	real (kind=dp), dimension(3,nLocal) :: f
1068	<	real (kind=dp), dimension(3,nLocal) :: t
876	<
877	<	logical, intent(inout) :: do_pot, do_stress
878	<	integer, intent(in) :: i, j
879	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
880	<	real ( kind = dp )                :: r, rc
881	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
882	<
883	<	logical :: is_EAM_i, is_EAM_j
884	<
885	<	integer :: me_i, me_j
886	<
1064	>	real( kind = dp ) :: pot, sw
1065	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1066	>	real (kind=dp), dimension(9,nLocal) :: A
1067	>	real (kind=dp), dimension(3,nLocal) :: f
1068	>	real (kind=dp), dimension(3,nLocal) :: t
1069
1070	<	r = sqrt(rijsq)
1071	<	if (SIM_uses_molecular_cutoffs) then
1072	<	rc = sqrt(rcijsq)
1073	<	else
1074	<	rc = r
893	<	endif
894	<
1070	>	logical, intent(inout) :: do_pot, do_stress
1071	>	integer, intent(in) :: i, j
1072	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1073	>	real ( kind = dp )                :: r, rc
1074	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1075
1076	+	integer :: me_i, me_j, iHash
1077	+
1078		#ifdef IS_MPI
1079	<	me_i = atid_row(i)
1080	<	me_j = atid_col(j)
1079	>	me_i = atid_row(i)
1080	>	me_j = atid_col(j)
1081		#else
1082	<	me_i = atid(i)
1083	<	me_j = atid(j)
1082	>	me_i = atid(i)
1083	>	me_j = atid(j)
1084		#endif
1085	<
1086	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1087	<
1088	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1089	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1090	<
1091	<	endif
1092	<
1093	<	end subroutine do_prepair
1094	<
1095	<
1096	<	subroutine do_preforce(nlocal,pot)
1097	<	integer :: nlocal
1098	<	real( kind = dp ) :: pot
1099	<
1100	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1101	<	call calc_EAM_preforce_Frho(nlocal,pot)
1102	<	endif
1103	<
1104	<
1105	<	end subroutine do_preforce
1106	<
1107	<
1108	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1109	<
1110	<	real (kind = dp), dimension(3) :: q_i
1111	<	real (kind = dp), dimension(3) :: q_j
1112	<	real ( kind = dp ), intent(out) :: r_sq
1113	<	real( kind = dp ) :: d(3), scaled(3)
1114	<	integer i
1115	<
1116	<	d(1:3) = q_j(1:3) - q_i(1:3)
1117	<
1118	<	! Wrap back into periodic box if necessary
1119	<	if ( SIM_uses_PBC ) then
1120	<
1121	<	if( .not.boxIsOrthorhombic ) then
1122	<	! calc the scaled coordinates.
1123	<
1124	<	scaled = matmul(HmatInv, d)
1125	<
1126	<	! wrap the scaled coordinates
1127	<
1128	<	scaled = scaled  - anint(scaled)
1129	<
1130	<
1131	<	! calc the wrapped real coordinates from the wrapped scaled
1132	<	! coordinates
1133	<
1134	<	d = matmul(Hmat,scaled)
1135	<
1136	<	else
1137	<	! calc the scaled coordinates.
1138	<
1139	<	do i = 1, 3
1140	<	scaled(i) = d(i) * HmatInv(i,i)
1141	<
1142	<	! wrap the scaled coordinates
1143	<
1144	<	scaled(i) = scaled(i) - anint(scaled(i))
1145	<
1146	<	! calc the wrapped real coordinates from the wrapped scaled
1147	<	! coordinates
1148	<
1149	<	d(i) = scaled(i)*Hmat(i,i)
1150	<	enddo
1151	<	endif
1152	<
1153	<	endif
1154	<
1155	<	r_sq = dot_product(d,d)
1156	<
1157	<	end subroutine get_interatomic_vector
1158	<
1159	<	subroutine zero_work_arrays()
978	<
1085	>
1086	>	iHash = InteractionHash(me_i, me_j)
1087	>
1088	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1089	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1090	>	endif
1091	>
1092	>	end subroutine do_prepair
1093	>
1094	>
1095	>	subroutine do_preforce(nlocal,pot)
1096	>	integer :: nlocal
1097	>	real( kind = dp ) :: pot
1098	>
1099	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1100	>	call calc_EAM_preforce_Frho(nlocal,pot)
1101	>	endif
1102	>
1103	>
1104	>	end subroutine do_preforce
1105	>
1106	>
1107	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1108	>
1109	>	real (kind = dp), dimension(3) :: q_i
1110	>	real (kind = dp), dimension(3) :: q_j
1111	>	real ( kind = dp ), intent(out) :: r_sq
1112	>	real( kind = dp ) :: d(3), scaled(3)
1113	>	integer i
1114	>
1115	>	d(1:3) = q_j(1:3) - q_i(1:3)
1116	>
1117	>	! Wrap back into periodic box if necessary
1118	>	if ( SIM_uses_PBC ) then
1119	>
1120	>	if( .not.boxIsOrthorhombic ) then
1121	>	! calc the scaled coordinates.
1122	>
1123	>	scaled = matmul(HmatInv, d)
1124	>
1125	>	! wrap the scaled coordinates
1126	>
1127	>	scaled = scaled  - anint(scaled)
1128	>
1129	>
1130	>	! calc the wrapped real coordinates from the wrapped scaled
1131	>	! coordinates
1132	>
1133	>	d = matmul(Hmat,scaled)
1134	>
1135	>	else
1136	>	! calc the scaled coordinates.
1137	>
1138	>	do i = 1, 3
1139	>	scaled(i) = d(i) * HmatInv(i,i)
1140	>
1141	>	! wrap the scaled coordinates
1142	>
1143	>	scaled(i) = scaled(i) - anint(scaled(i))
1144	>
1145	>	! calc the wrapped real coordinates from the wrapped scaled
1146	>	! coordinates
1147	>
1148	>	d(i) = scaled(i)*Hmat(i,i)
1149	>	enddo
1150	>	endif
1151	>
1152	>	endif
1153	>
1154	>	r_sq = dot_product(d,d)
1155	>
1156	>	end subroutine get_interatomic_vector
1157	>
1158	>	subroutine zero_work_arrays()
1159	>
1160		#ifdef IS_MPI
980	–
981	–	q_Row = 0.0_dp
982	–	q_Col = 0.0_dp
1161
1162	<	q_group_Row = 0.0_dp
1163	<	q_group_Col = 0.0_dp
1164	<
1165	<	u_l_Row = 0.0_dp
1166	<	u_l_Col = 0.0_dp
1167	<
1168	<	A_Row = 0.0_dp
1169	<	A_Col = 0.0_dp
1170	<
1171	<	f_Row = 0.0_dp
1172	<	f_Col = 0.0_dp
1173	<	f_Temp = 0.0_dp
1174	<
1175	<	t_Row = 0.0_dp
1176	<	t_Col = 0.0_dp
1177	<	t_Temp = 0.0_dp
1178	<
1179	<	pot_Row = 0.0_dp
1180	<	pot_Col = 0.0_dp
1181	<	pot_Temp = 0.0_dp
1182	<
1183	<	rf_Row = 0.0_dp
1184	<	rf_Col = 0.0_dp
1185	<	rf_Temp = 0.0_dp
1186	<
1187	<	#endif
1188	<
1189	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1190	<	call clean_EAM()
1191	<	endif
1192	<
1193	<	rf = 0.0_dp
1194	<	tau_Temp = 0.0_dp
1195	<	virial_Temp = 0.0_dp
1196	<	end subroutine zero_work_arrays
1197	<
1198	<	function skipThisPair(atom1, atom2) result(skip_it)
1199	<	integer, intent(in) :: atom1
1200	<	integer, intent(in), optional :: atom2
1201	<	logical :: skip_it
1202	<	integer :: unique_id_1, unique_id_2
1203	<	integer :: me_i,me_j
1204	<	integer :: i
1205	<
1206	<	skip_it = .false.
1207	<
1208	<	!! there are a number of reasons to skip a pair or a particle
1209	<	!! mostly we do this to exclude atoms who are involved in short
1210	<	!! range interactions (bonds, bends, torsions), but we also need
1211	<	!! to exclude some overcounted interactions that result from
1212	<	!! the parallel decomposition
1213	<
1162	>	q_Row = 0.0_dp
1163	>	q_Col = 0.0_dp
1164	>
1165	>	q_group_Row = 0.0_dp
1166	>	q_group_Col = 0.0_dp
1167	>
1168	>	eFrame_Row = 0.0_dp
1169	>	eFrame_Col = 0.0_dp
1170	>
1171	>	A_Row = 0.0_dp
1172	>	A_Col = 0.0_dp
1173	>
1174	>	f_Row = 0.0_dp
1175	>	f_Col = 0.0_dp
1176	>	f_Temp = 0.0_dp
1177	>
1178	>	t_Row = 0.0_dp
1179	>	t_Col = 0.0_dp
1180	>	t_Temp = 0.0_dp
1181	>
1182	>	pot_Row = 0.0_dp
1183	>	pot_Col = 0.0_dp
1184	>	pot_Temp = 0.0_dp
1185	>
1186	>	rf_Row = 0.0_dp
1187	>	rf_Col = 0.0_dp
1188	>	rf_Temp = 0.0_dp
1189	>
1190	>	#endif
1191	>
1192	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1193	>	call clean_EAM()
1194	>	endif
1195	>
1196	>	rf = 0.0_dp
1197	>	tau_Temp = 0.0_dp
1198	>	virial_Temp = 0.0_dp
1199	>	end subroutine zero_work_arrays
1200	>
1201	>	function skipThisPair(atom1, atom2) result(skip_it)
1202	>	integer, intent(in) :: atom1
1203	>	integer, intent(in), optional :: atom2
1204	>	logical :: skip_it
1205	>	integer :: unique_id_1, unique_id_2
1206	>	integer :: me_i,me_j
1207	>	integer :: i
1208	>
1209	>	skip_it = .false.
1210	>
1211	>	!! there are a number of reasons to skip a pair or a particle
1212	>	!! mostly we do this to exclude atoms who are involved in short
1213	>	!! range interactions (bonds, bends, torsions), but we also need
1214	>	!! to exclude some overcounted interactions that result from
1215	>	!! the parallel decomposition
1216	>
1217		#ifdef IS_MPI
1218	<	!! in MPI, we have to look up the unique IDs for each atom
1219	<	unique_id_1 = AtomRowToGlobal(atom1)
1218	>	!! in MPI, we have to look up the unique IDs for each atom
1219	>	unique_id_1 = AtomRowToGlobal(atom1)
1220		#else
1221	<	!! in the normal loop, the atom numbers are unique
1222	<	unique_id_1 = atom1
1221	>	!! in the normal loop, the atom numbers are unique
1222	>	unique_id_1 = atom1
1223		#endif
1224	<
1225	<	!! We were called with only one atom, so just check the global exclude
1226	<	!! list for this atom
1227	<	if (.not. present(atom2)) then
1228	<	do i = 1, nExcludes_global
1229	<	if (excludesGlobal(i) == unique_id_1) then
1230	<	skip_it = .true.
1231	<	return
1232	<	end if
1233	<	end do
1234	<	return
1235	<	end if
1236	<
1224	>
1225	>	!! We were called with only one atom, so just check the global exclude
1226	>	!! list for this atom
1227	>	if (.not. present(atom2)) then
1228	>	do i = 1, nExcludes_global
1229	>	if (excludesGlobal(i) == unique_id_1) then
1230	>	skip_it = .true.
1231	>	return
1232	>	end if
1233	>	end do
1234	>	return
1235	>	end if
1236	>
1237		#ifdef IS_MPI
1238	<	unique_id_2 = AtomColToGlobal(atom2)
1238	>	unique_id_2 = AtomColToGlobal(atom2)
1239		#else
1240	<	unique_id_2 = atom2
1240	>	unique_id_2 = atom2
1241		#endif
1242	<
1242	>
1243		#ifdef IS_MPI
1244	<	!! this situation should only arise in MPI simulations
1245	<	if (unique_id_1 == unique_id_2) then
1246	<	skip_it = .true.
1247	<	return
1248	<	end if
1249	<
1250	<	!! this prevents us from doing the pair on multiple processors
1251	<	if (unique_id_1 < unique_id_2) then
1252	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1253	<	skip_it = .true.
1254	<	return
1255	<	endif
1256	<	else
1257	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1258	<	skip_it = .true.
1259	<	return
1260	<	endif
1261	<	endif
1244	>	!! this situation should only arise in MPI simulations
1245	>	if (unique_id_1 == unique_id_2) then
1246	>	skip_it = .true.
1247	>	return
1248	>	end if
1249	>
1250	>	!! this prevents us from doing the pair on multiple processors
1251	>	if (unique_id_1 < unique_id_2) then
1252	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1253	>	skip_it = .true.
1254	>	return
1255	>	endif
1256	>	else
1257	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1258	>	skip_it = .true.
1259	>	return
1260	>	endif
1261	>	endif
1262		#endif
1263	<
1264	<	!! the rest of these situations can happen in all simulations:
1265	<	do i = 1, nExcludes_global
1266	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1267	<	(excludesGlobal(i) == unique_id_2)) then
1268	<	skip_it = .true.
1269	<	return
1270	<	endif
1271	<	enddo
1272	<
1273	<	do i = 1, nSkipsForAtom(atom1)
1274	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1275	<	skip_it = .true.
1276	<	return
1277	<	endif
1278	<	end do
1279	<
1280	<	return
1281	<	end function skipThisPair
1282	<
1283	<	function FF_UsesDirectionalAtoms() result(doesit)
1284	<	logical :: doesit
1285	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1286	<	FF_uses_GB .or. FF_uses_RF
1287	<	end function FF_UsesDirectionalAtoms
1288	<
1289	<	function FF_RequiresPrepairCalc() result(doesit)
1290	<	logical :: doesit
1291	<	doesit = FF_uses_EAM
1292	<	end function FF_RequiresPrepairCalc
1293	<
1294	<	function FF_RequiresPostpairCalc() result(doesit)
1295	<	logical :: doesit
1296	<	doesit = FF_uses_RF
1297	<	end function FF_RequiresPostpairCalc
1117	<
1263	>
1264	>	!! the rest of these situations can happen in all simulations:
1265	>	do i = 1, nExcludes_global
1266	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1267	>	(excludesGlobal(i) == unique_id_2)) then
1268	>	skip_it = .true.
1269	>	return
1270	>	endif
1271	>	enddo
1272	>
1273	>	do i = 1, nSkipsForAtom(atom1)
1274	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1275	>	skip_it = .true.
1276	>	return
1277	>	endif
1278	>	end do
1279	>
1280	>	return
1281	>	end function skipThisPair
1282	>
1283	>	function FF_UsesDirectionalAtoms() result(doesit)
1284	>	logical :: doesit
1285	>	doesit = FF_uses_DirectionalAtoms
1286	>	end function FF_UsesDirectionalAtoms
1287	>
1288	>	function FF_RequiresPrepairCalc() result(doesit)
1289	>	logical :: doesit
1290	>	doesit = FF_uses_EAM
1291	>	end function FF_RequiresPrepairCalc
1292	>
1293	>	function FF_RequiresPostpairCalc() result(doesit)
1294	>	logical :: doesit
1295	>	doesit = FF_uses_RF
1296	>	end function FF_RequiresPostpairCalc
1297	>
1298		#ifdef PROFILE
1299	<	function getforcetime() result(totalforcetime)
1300	<	real(kind=dp) :: totalforcetime
1301	<	totalforcetime = forcetime
1302	<	end function getforcetime
1299	>	function getforcetime() result(totalforcetime)
1300	>	real(kind=dp) :: totalforcetime
1301	>	totalforcetime = forcetime
1302	>	end function getforcetime
1303		#endif
1124	–
1125	–	!! This cleans componets of force arrays belonging only to fortran
1304
1305	<	subroutine add_stress_tensor(dpair, fpair)
1128	<
1129	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1130	<
1131	<	! because the d vector is the rj - ri vector, and
1132	<	! because fx, fy, fz are the force on atom i, we need a
1133	<	! negative sign here:
1134	<
1135	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1136	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1137	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1138	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1139	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1140	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1141	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1142	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1143	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1144	<
1145	<	virial_Temp = virial_Temp + &
1146	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1147	<
1148	<	end subroutine add_stress_tensor
1149	<
1150	<	end module doForces
1305	>	!! This cleans componets of force arrays belonging only to fortran
1306
1307	<	!! Interfaces for C programs to module....
1307	>	subroutine add_stress_tensor(dpair, fpair)
1308
1309	<	subroutine initFortranFF(use_RF_c, thisStat)
1155	<	use doForces, ONLY: init_FF
1156	<	logical, intent(in) :: use_RF_c
1309	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1310
1311	<	integer, intent(out) :: thisStat
1312	<	call init_FF(use_RF_c, thisStat)
1311	>	! because the d vector is the rj - ri vector, and
1312	>	! because fx, fy, fz are the force on atom i, we need a
1313	>	! negative sign here:
1314
1315	<	end subroutine initFortranFF
1315	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1316	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1317	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1318	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1319	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1320	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1321	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1322	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1323	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1324
1325	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1326	<	do_pot_c, do_stress_c, error)
1165	<
1166	<	use definitions, ONLY: dp
1167	<	use simulation
1168	<	use doForces, ONLY: do_force_loop
1169	<	!! Position array provided by C, dimensioned by getNlocal
1170	<	real ( kind = dp ), dimension(3, nLocal) :: q
1171	<	!! molecular center-of-mass position array
1172	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1173	<	!! Rotation Matrix for each long range particle in simulation.
1174	<	real( kind = dp), dimension(9, nLocal) :: A
1175	<	!! Unit vectors for dipoles (lab frame)
1176	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1177	<	!! Force array provided by C, dimensioned by getNlocal
1178	<	real ( kind = dp ), dimension(3,nLocal) :: f
1179	<	!! Torsion array provided by C, dimensioned by getNlocal
1180	<	real( kind = dp ), dimension(3,nLocal) :: t
1325	>	virial_Temp = virial_Temp + &
1326	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1327
1328	<	!! Stress Tensor
1329	<	real( kind = dp), dimension(9) :: tau
1330	<	real ( kind = dp ) :: pot
1185	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1186	<	integer :: error
1187	<
1188	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1189	<	do_pot_c, do_stress_c, error)
1190	<
1191	<	end subroutine doForceloop
1328	>	end subroutine add_stress_tensor
1329	>
1330	>	end module doForces

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