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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 2268 by gezelter, Fri Jul 29 19:38:27 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 1.26 2005-07-29 19:38:27 gezelter Exp $, $Date: 2005-07-29 19:38:27 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $
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/DarkSide/fInteractionMap.h"
77
78		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
79		INTEGER, PARAMETER:: PAIR_LOOP    = 2
#	Line 38 | Line 81 | module doForces
81		logical, save :: haveRlist = .false.
82		logical, save :: haveNeighborList = .false.
83		logical, save :: haveSIMvariables = .false.
41	–	logical, save :: havePropertyMap = .false.
84		logical, save :: haveSaneForceField = .false.
85	<	logical, save :: FF_uses_LJ
86	<	logical, save :: FF_uses_sticky
87	<	logical, save :: FF_uses_charges
88	<	logical, save :: FF_uses_dipoles
89	<	logical, save :: FF_uses_RF
90	<	logical, save :: FF_uses_GB
85	>	logical, save :: haveInteractionMap = .false.
86	>
87	>	logical, save :: FF_uses_DirectionalAtoms
88	>	logical, save :: FF_uses_LennardJones
89	>	logical, save :: FF_uses_Electrostatics
90	>	logical, save :: FF_uses_Charges
91	>	logical, save :: FF_uses_Dipoles
92	>	logical, save :: FF_uses_Quadrupoles
93	>	logical, save :: FF_uses_Sticky
94	>	logical, save :: FF_uses_StickyPower
95	>	logical, save :: FF_uses_GayBerne
96		logical, save :: FF_uses_EAM
97	<	logical, save :: SIM_uses_LJ
98	<	logical, save :: SIM_uses_sticky
99	<	logical, save :: SIM_uses_charges
100	<	logical, save :: SIM_uses_dipoles
101	<	logical, save :: SIM_uses_RF
102	<	logical, save :: SIM_uses_GB
97	>	logical, save :: FF_uses_Shapes
98	>	logical, save :: FF_uses_FLARB
99	>	logical, save :: FF_uses_RF
100	>
101	>	logical, save :: SIM_uses_DirectionalAtoms
102	>	logical, save :: SIM_uses_LennardJones
103	>	logical, save :: SIM_uses_Electrostatics
104	>	logical, save :: SIM_uses_Charges
105	>	logical, save :: SIM_uses_Dipoles
106	>	logical, save :: SIM_uses_Quadrupoles
107	>	logical, save :: SIM_uses_Sticky
108	>	logical, save :: SIM_uses_StickyPower
109	>	logical, save :: SIM_uses_GayBerne
110		logical, save :: SIM_uses_EAM
111	+	logical, save :: SIM_uses_Shapes
112	+	logical, save :: SIM_uses_FLARB
113	+	logical, save :: SIM_uses_RF
114		logical, save :: SIM_requires_postpair_calc
115		logical, save :: SIM_requires_prepair_calc
59	–	logical, save :: SIM_uses_directional_atoms
116		logical, save :: SIM_uses_PBC
117		logical, save :: SIM_uses_molecular_cutoffs
118
119	<	real(kind=dp), save :: rlist, rlistsq
119	>	!!!GO AWAY---------
120	>	!!!!!real(kind=dp), save :: rlist, rlistsq
121
122		public :: init_FF
123		public :: do_force_loop
124	<	public :: setRlistDF
124	>	!  public :: setRlistDF
125	>	!public :: addInteraction
126	>	!public :: setInteractionHash
127	>	!public :: getInteractionHash
128	>	public :: createInteractionMap
129	>	public :: createRcuts
130
131		#ifdef PROFILE
132		public :: getforcetime
#	Line 73 | Line 135 | module doForces
135		integer :: nLoops
136		#endif
137
138	<	type :: Properties
139	<	logical :: is_lj     = .false.
140	<	logical :: is_sticky = .false.
141	<	logical :: is_dp     = .false.
142	<	logical :: is_gb     = .false.
143	<	logical :: is_eam    = .false.
144	<	logical :: is_charge = .false.
145	<	real(kind=DP) :: charge = 0.0_DP
146	<	real(kind=DP) :: dipole_moment = 0.0_DP
85	<	end type Properties
138	>	type, public :: Interaction
139	>	integer :: InteractionHash
140	>	real(kind=dp) :: rCut = 0.0_dp
141	>	real(kind=dp) :: rCutSq = 0.0_dp
142	>	real(kind=dp) :: rListSq = 0.0_dp
143	>	end type Interaction
144	>
145	>	type(Interaction), dimension(:,:),allocatable :: InteractionMap
146	>
147
148	<	type(Properties), dimension(:),allocatable :: PropertyMap
88	<
148	>
149		contains
150
151	<	subroutine setRlistDF( this_rlist )
152	<
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)
151	>
152	>	subroutine createInteractionMap(status)
153		integer :: nAtypes
154	<	integer :: status
154	>	integer, intent(out) :: status
155		integer :: i
156	<	logical :: thisProperty
157	<	real (kind=DP) :: thisDPproperty
156	>	integer :: j
157	>	integer :: ihash
158	>	real(kind=dp) :: myRcut
159	>	!! Test Types
160	>	logical :: i_is_LJ
161	>	logical :: i_is_Elect
162	>	logical :: i_is_Sticky
163	>	logical :: i_is_StickyP
164	>	logical :: i_is_GB
165	>	logical :: i_is_EAM
166	>	logical :: i_is_Shape
167	>	logical :: j_is_LJ
168	>	logical :: j_is_Elect
169	>	logical :: j_is_Sticky
170	>	logical :: j_is_StickyP
171	>	logical :: j_is_GB
172	>	logical :: j_is_EAM
173	>	logical :: j_is_Shape
174	>
175	>	status = 0
176
177	<	status = 0
178	<
177	>	if (.not. associated(atypes)) then
178	>	call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
179	>	status = -1
180	>	return
181	>	endif
182	>
183		nAtypes = getSize(atypes)
184	<
184	>
185		if (nAtypes == 0) then
186		status = -1
187		return
188		end if
117	–
118	–	if (.not. allocated(PropertyMap)) then
119	–	allocate(PropertyMap(nAtypes))
120	–	endif
189
190	+	if (.not. allocated(InteractionMap)) then
191	+	allocate(InteractionMap(nAtypes,nAtypes))
192	+	endif
193	+
194		do i = 1, nAtypes
195	<	call getElementProperty(atypes, i, "is_LJ", thisProperty)
196	<	PropertyMap(i)%is_LJ = thisProperty
195	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
196	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
197	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
198	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
199	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
200	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
201	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
202
203	<	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
203	>	do j = i, nAtypes
204
205	<	call getElementProperty(atypes, i, "is_DP", thisProperty)
206	<	PropertyMap(i)%is_DP = thisProperty
205	>	iHash = 0
206	>	myRcut = 0.0_dp
207
208	<	if (thisProperty) then
209	<	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
210	<	PropertyMap(i)%dipole_moment = thisDPproperty
211	<	endif
208	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
209	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
210	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
211	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
212	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
213	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
214	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
215
216	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
217	<	PropertyMap(i)%is_Sticky = thisProperty
218	<	call getElementProperty(atypes, i, "is_GB", thisProperty)
219	<	PropertyMap(i)%is_GB = thisProperty
220	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
221	<	PropertyMap(i)%is_EAM = thisProperty
216	>	if (i_is_LJ .and. j_is_LJ) then
217	>	iHash = ior(iHash, LJ_PAIR)
218	>	endif
219	>
220	>	if (i_is_Elect .and. j_is_Elect) then
221	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
222	>	endif
223	>
224	>	if (i_is_Sticky .and. j_is_Sticky) then
225	>	iHash = ior(iHash, STICKY_PAIR)
226	>	endif
227	>
228	>	if (i_is_StickyP .and. j_is_StickyP) then
229	>	iHash = ior(iHash, STICKYPOWER_PAIR)
230	>	endif
231	>
232	>	if (i_is_EAM .and. j_is_EAM) then
233	>	iHash = ior(iHash, EAM_PAIR)
234	>	endif
235	>
236	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
237	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
238	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
239	>
240	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
241	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
242	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
243	>
244	>
245	>	InteractionMap(i,j)%InteractionHash = iHash
246	>	InteractionMap(j,i)%InteractionHash = iHash
247	>
248	>	end do
249	>
250		end do
251
252	<	havePropertyMap = .true.
252	>	haveInteractionMap = .true.
253	>	end subroutine createInteractionMap
254
255	<	end subroutine createPropertyMap
255	>	! Query each potential and return the cutoff for that potential. We
256	>	! build the neighbor list based on the largest cutoff value for that
257	>	! atype. Each potential can decide whether to calculate the force for
258	>	! that atype based upon it's own cutoff.
259	>
260	>	subroutine createRcuts(defaultRcut, defaultSkinThickness, stat)
261
262	+	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
263	+	integer :: iMap
264	+	integer :: map_i,map_j
265	+	real(kind=dp) :: thisRCut = 0.0_dp
266	+	real(kind=dp) :: actualCutoff = 0.0_dp
267	+	integer, intent(out) :: stat
268	+	integer :: nAtypes
269	+	integer :: myStatus
270	+
271	+	stat = 0
272	+	if (.not. haveInteractionMap) then
273	+
274	+	call createInteractionMap(myStatus)
275	+
276	+	if (myStatus .ne. 0) then
277	+	write(default_error, *) 'createInteractionMap failed in doForces!'
278	+	stat = -1
279	+	return
280	+	endif
281	+	endif
282	+
283	+	nAtypes = getSize(atypes)
284	+	!! If we pass a default rcut, set all atypes to that cutoff distance
285	+	if(present(defaultRList)) then
286	+	InteractionMap(:,:)%rCut = defaultRCut
287	+	InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
288	+	InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
289	+	haveRlist = .true.
290	+	return
291	+	end if
292	+
293	+	do map_i = 1,nAtypes
294	+	do map_j = map_i,nAtypes
295	+	iMap = InteractionMap(map_i, map_j)%InteractionHash
296	+
297	+	if ( iand(iMap, LJ_PAIR).ne.0 ) then
298	+	! thisRCut = getLJCutOff(map_i,map_j)
299	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
300	+	endif
301	+
302	+	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
303	+	! thisRCut = getElectrostaticCutOff(map_i,map_j)
304	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
305	+	endif
306	+
307	+	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
308	+	! thisRCut = getStickyCutOff(map_i,map_j)
309	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
310	+	endif
311	+
312	+	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
313	+	! thisRCut = getStickyPowerCutOff(map_i,map_j)
314	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
315	+	endif
316	+
317	+	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
318	+	! thisRCut = getGayberneCutOff(map_i,map_j)
319	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
320	+	endif
321	+
322	+	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
323	+	!              thisRCut = getGaybrneLJCutOff(map_i,map_j)
324	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
325	+	endif
326	+
327	+	if ( iand(iMap, EAM_PAIR).ne.0 ) then
328	+	!              thisRCut = getEAMCutOff(map_i,map_j)
329	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
330	+	endif
331	+
332	+	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
333	+	!              thisRCut = getShapeCutOff(map_i,map_j)
334	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
335	+	endif
336	+
337	+	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
338	+	!              thisRCut = getShapeLJCutOff(map_i,map_j)
339	+	if (thisRcut > actualCutoff) actualCutoff = thisRcut
340	+	endif
341	+	InteractionMap(map_i, map_j)%rCut = actualCutoff
342	+	InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
343	+	InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
344	+
345	+	InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
346	+	InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
347	+	InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
348	+	end do
349	+	end do
350	+	! now the groups
351	+
352	+
353	+
354	+	haveRlist = .true.
355	+	end subroutine createRcuts
356	+
357	+
358	+	!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
359	+	!!$  subroutine setRlistDF( this_rlist )
360	+	!!$
361	+	!!$   real(kind=dp) :: this_rlist
362	+	!!$
363	+	!!$    rlist = this_rlist
364	+	!!$    rlistsq = rlist * rlist
365	+	!!$
366	+	!!$    haveRlist = .true.
367	+	!!$
368	+	!!$  end subroutine setRlistDF
369	+
370	+
371		subroutine setSimVariables()
372	<	SIM_uses_LJ = SimUsesLJ()
373	<	SIM_uses_sticky = SimUsesSticky()
374	<	SIM_uses_charges = SimUsesCharges()
375	<	SIM_uses_dipoles = SimUsesDipoles()
376	<	SIM_uses_RF = SimUsesRF()
377	<	SIM_uses_GB = SimUsesGB()
372	>	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
373	>	SIM_uses_LennardJones = SimUsesLennardJones()
374	>	SIM_uses_Electrostatics = SimUsesElectrostatics()
375	>	SIM_uses_Charges = SimUsesCharges()
376	>	SIM_uses_Dipoles = SimUsesDipoles()
377	>	SIM_uses_Sticky = SimUsesSticky()
378	>	SIM_uses_StickyPower = SimUsesStickyPower()
379	>	SIM_uses_GayBerne = SimUsesGayBerne()
380		SIM_uses_EAM = SimUsesEAM()
381	+	SIM_uses_Shapes = SimUsesShapes()
382	+	SIM_uses_FLARB = SimUsesFLARB()
383	+	SIM_uses_RF = SimUsesRF()
384		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
385		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
164	–	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
386		SIM_uses_PBC = SimUsesPBC()
166	–	!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs()
387
388		haveSIMvariables = .true.
389
#	Line 176 | Line 396 | contains
396		integer :: myStatus
397
398		error = 0
179	–
180	–	if (.not. havePropertyMap) then
399
400	<	myStatus = 0
401	<
402	<	call createPropertyMap(myStatus)
403	<
400	>	if (.not. haveInteractionMap) then
401	>
402	>	myStatus = 0
403	>	call createInteractionMap(myStatus)
404	>
405		if (myStatus .ne. 0) then
406	<	write(default_error, *) 'createPropertyMap failed in doForces!'
406	>	write(default_error, *) 'createInteractionMap failed in doForces!'
407		error = -1
408		return
409		endif
#	Line 221 | Line 440 | contains
440		#endif
441		return
442		end subroutine doReadyCheck
224	–
443
444	+
445		subroutine init_FF(use_RF_c, thisStat)
446
447		logical, intent(in) :: use_RF_c
#	Line 237 | Line 456 | contains
456
457		!! Fortran's version of a cast:
458		FF_uses_RF = use_RF_c
459	<
459	>
460		!! init_FF is called *after* all of the atom types have been
461		!! defined in atype_module using the new_atype subroutine.
462		!!
463		!! this will scan through the known atypes and figure out what
464		!! interactions are used by the force field.
465	<
466	<	FF_uses_LJ = .false.
467	<	FF_uses_sticky = .false.
468	<	FF_uses_charges = .false.
469	<	FF_uses_dipoles = .false.
470	<	FF_uses_GB = .false.
465	>
466	>	FF_uses_DirectionalAtoms = .false.
467	>	FF_uses_LennardJones = .false.
468	>	FF_uses_Electrostatics = .false.
469	>	FF_uses_Charges = .false.
470	>	FF_uses_Dipoles = .false.
471	>	FF_uses_Sticky = .false.
472	>	FF_uses_StickyPower = .false.
473	>	FF_uses_GayBerne = .false.
474		FF_uses_EAM = .false.
475	<
476	<	call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
477	<	if (nMatches .gt. 0) FF_uses_LJ = .true.
478	<
479	<	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
480	<	if (nMatches .gt. 0) FF_uses_charges = .true.
481	<
482	<	call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
483	<	if (nMatches .gt. 0) FF_uses_dipoles = .true.
484	<
475	>	FF_uses_Shapes = .false.
476	>	FF_uses_FLARB = .false.
477	>
478	>	call getMatchingElementList(atypes, "is_Directional", .true., &
479	>	nMatches, MatchList)
480	>	if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
481	>
482	>	call getMatchingElementList(atypes, "is_LennardJones", .true., &
483	>	nMatches, MatchList)
484	>	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
485	>
486	>	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
487	>	nMatches, MatchList)
488	>	if (nMatches .gt. 0) then
489	>	FF_uses_Electrostatics = .true.
490	>	endif
491	>
492	>	call getMatchingElementList(atypes, "is_Charge", .true., &
493	>	nMatches, MatchList)
494	>	if (nMatches .gt. 0) then
495	>	FF_uses_Charges = .true.
496	>	FF_uses_Electrostatics = .true.
497	>	endif
498	>
499	>	call getMatchingElementList(atypes, "is_Dipole", .true., &
500	>	nMatches, MatchList)
501	>	if (nMatches .gt. 0) then
502	>	FF_uses_Dipoles = .true.
503	>	FF_uses_Electrostatics = .true.
504	>	FF_uses_DirectionalAtoms = .true.
505	>	endif
506	>
507	>	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
508	>	nMatches, MatchList)
509	>	if (nMatches .gt. 0) then
510	>	FF_uses_Quadrupoles = .true.
511	>	FF_uses_Electrostatics = .true.
512	>	FF_uses_DirectionalAtoms = .true.
513	>	endif
514	>
515		call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
516		MatchList)
517	<	if (nMatches .gt. 0) FF_uses_Sticky = .true.
517	>	if (nMatches .gt. 0) then
518	>	FF_uses_Sticky = .true.
519	>	FF_uses_DirectionalAtoms = .true.
520	>	endif
521	>
522	>	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
523	>	MatchList)
524	>	if (nMatches .gt. 0) then
525	>	FF_uses_StickyPower = .true.
526	>	FF_uses_DirectionalAtoms = .true.
527	>	endif
528
529	<	call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList)
530	<	if (nMatches .gt. 0) FF_uses_GB = .true.
531	<
529	>	call getMatchingElementList(atypes, "is_GayBerne", .true., &
530	>	nMatches, MatchList)
531	>	if (nMatches .gt. 0) then
532	>	FF_uses_GayBerne = .true.
533	>	FF_uses_DirectionalAtoms = .true.
534	>	endif
535	>
536		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
537		if (nMatches .gt. 0) FF_uses_EAM = .true.
538	<
538	>
539	>	call getMatchingElementList(atypes, "is_Shape", .true., &
540	>	nMatches, MatchList)
541	>	if (nMatches .gt. 0) then
542	>	FF_uses_Shapes = .true.
543	>	FF_uses_DirectionalAtoms = .true.
544	>	endif
545	>
546	>	call getMatchingElementList(atypes, "is_FLARB", .true., &
547	>	nMatches, MatchList)
548	>	if (nMatches .gt. 0) FF_uses_FLARB = .true.
549	>
550		!! Assume sanity (for the sake of argument)
551		haveSaneForceField = .true.
552	<
552	>
553		!! check to make sure the FF_uses_RF setting makes sense
554	<
554	>
555		if (FF_uses_dipoles) then
556		if (FF_uses_RF) then
557		dielect = getDielect()
#	Line 287 | Line 564 | contains
564		haveSaneForceField = .false.
565		return
566		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
567		endif
568
569	+	!sticky module does not contain check_sticky_FF anymore
570	+	!if (FF_uses_sticky) then
571	+	!   call check_sticky_FF(my_status)
572	+	!   if (my_status /= 0) then
573	+	!      thisStat = -1
574	+	!      haveSaneForceField = .false.
575	+	!      return
576	+	!   end if
577	+	!endif
578	+
579		if (FF_uses_EAM) then
580	<	call init_EAM_FF(my_status)
580	>	call init_EAM_FF(my_status)
581		if (my_status /= 0) then
582		write(default_error, *) "init_EAM_FF returned a bad status"
583		thisStat = -1
#	Line 308 | Line 586 | contains
586		end if
587		endif
588
589	<	if (FF_uses_GB) then
589	>	if (FF_uses_GayBerne) then
590		call check_gb_pair_FF(my_status)
591		if (my_status .ne. 0) then
592		thisStat = -1
#	Line 317 | Line 595 | contains
595		endif
596		endif
597
598	<	if (FF_uses_GB .and. FF_uses_LJ) then
598	>	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
599		endif
600
601		if (.not. haveNeighborList) then
#	Line 329 | Line 607 | contains
607		return
608		endif
609		haveNeighborList = .true.
610	<	endif
611	<
610	>	endif
611	>
612		end subroutine init_FF
335	–
613
614	+
615		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
616		!------------------------------------------------------------->
617	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
617	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
618		do_pot_c, do_stress_c, error)
619		!! Position array provided by C, dimensioned by getNlocal
620		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 345 | Line 623 | contains
623		!! Rotation Matrix for each long range particle in simulation.
624		real( kind = dp), dimension(9, nLocal) :: A
625		!! Unit vectors for dipoles (lab frame)
626	<	real( kind = dp ), dimension(3,nLocal) :: u_l
626	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
627		!! Force array provided by C, dimensioned by getNlocal
628		real ( kind = dp ), dimension(3,nLocal) :: f
629		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 383 | Line 661 | contains
661		integer :: localError
662		integer :: propPack_i, propPack_j
663		integer :: loopStart, loopEnd, loop
664	<
664	>	integer :: iMap
665		real(kind=dp) :: listSkin = 1.0
666	<
666	>
667		!! initialize local variables
668	<
668	>
669		#ifdef IS_MPI
670		pot_local = 0.0_dp
671		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 397 | Line 675 | contains
675		#else
676		natoms = nlocal
677		#endif
678	<
678	>
679		call doReadyCheck(localError)
680		if ( localError .ne. 0 ) then
681		call handleError("do_force_loop", "Not Initialized")
#	Line 405 | Line 683 | contains
683		return
684		end if
685		call zero_work_arrays()
686	<
686	>
687		do_pot = do_pot_c
688		do_stress = do_stress_c
689	<
690	<	! Gather all information needed by all force loops:
691	<
689	>
690	>	! Gather all information needed by all force loops:
691	>
692		#ifdef IS_MPI
693	<
693	>
694		call gather(q, q_Row, plan_atom_row_3d)
695		call gather(q, q_Col, plan_atom_col_3d)
696
697		call gather(q_group, q_group_Row, plan_group_row_3d)
698		call gather(q_group, q_group_Col, plan_group_col_3d)
699	<
700	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
701	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
702	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
703	<
699	>
700	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
701	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
702	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
703	>
704		call gather(A, A_Row, plan_atom_row_rotation)
705		call gather(A, A_Col, plan_atom_col_rotation)
706		endif
707	<
707	>
708		#endif
709	<
709	>
710		!! Begin force loop timing:
711		#ifdef PROFILE
712		call cpu_time(forceTimeInitial)
713		nloops = nloops + 1
714		#endif
715	<
715	>
716		loopEnd = PAIR_LOOP
717		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
718		loopStart = PREPAIR_LOOP
#	Line 449 | Line 727 | contains
727		if (loop .eq. loopStart) then
728		#ifdef IS_MPI
729		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
730	<	update_nlist)
730	>	update_nlist)
731		#else
732		call checkNeighborList(nGroups, q_group, listSkin, &
733	<	update_nlist)
733	>	update_nlist)
734		#endif
735		endif
736	<
736	>
737		if (update_nlist) then
738		!! save current configuration and construct neighbor list
739		#ifdef IS_MPI
#	Line 466 | Line 744 | contains
744		neighborListSize = size(list)
745		nlist = 0
746		endif
747	<
747	>
748		istart = 1
749		#ifdef IS_MPI
750		iend = nGroupsInRow
#	Line 475 | Line 753 | contains
753		#endif
754		outer: do i = istart, iend
755
756	+	#ifdef IS_MPI
757	+	me_i = atid_row(i)
758	+	#else
759	+	me_i = atid(i)
760	+	#endif
761	+
762		if (update_nlist) point(i) = nlist + 1
763	<
763	>
764		n_in_i = groupStartRow(i+1) - groupStartRow(i)
765	<
765	>
766		if (update_nlist) then
767		#ifdef IS_MPI
768		jstart = 1
#	Line 493 | Line 777 | contains
777		! make sure group i has neighbors
778		if (jstart .gt. jend) cycle outer
779		endif
780	<
780	>
781		do jnab = jstart, jend
782		if (update_nlist) then
783		j = jnab
#	Line 502 | Line 786 | contains
786		endif
787
788		#ifdef IS_MPI
789	+	me_j = atid_col(j)
790		call get_interatomic_vector(q_group_Row(:,i), &
791		q_group_Col(:,j), d_grp, rgrpsq)
792		#else
793	+	me_j = atid(j)
794		call get_interatomic_vector(q_group(:,i), &
795		q_group(:,j), d_grp, rgrpsq)
796		#endif
797
798	<	if (rgrpsq < rlistsq) then
798	>	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
799		if (update_nlist) then
800		nlist = nlist + 1
801	<
801	>
802		if (nlist > neighborListSize) then
803		#ifdef IS_MPI
804		call expandNeighborList(nGroupsInRow, listerror)
#	Line 526 | Line 812 | contains
812		end if
813		neighborListSize = size(list)
814		endif
815	<
815	>
816		list(nlist) = j
817		endif
818	<
818	>
819		if (loop .eq. PAIR_LOOP) then
820		vij = 0.0d0
821		fij(1:3) = 0.0d0
822		endif
823	<
823	>
824		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
825		in_switching_region)
826	<
826	>
827		n_in_j = groupStartCol(j+1) - groupStartCol(j)
828	<
828	>
829		do ia = groupStartRow(i), groupStartRow(i+1)-1
830	<
830	>
831		atom1 = groupListRow(ia)
832	<
832	>
833		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
834	<
834	>
835		atom2 = groupListCol(jb)
836	<
836	>
837		if (skipThisPair(atom1, atom2)) cycle inner
838
839		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 567 | Line 853 | contains
853		#ifdef IS_MPI
854		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
855		rgrpsq, d_grp, do_pot, do_stress, &
856	<	u_l, A, f, t, pot_local)
856	>	eFrame, A, f, t, pot_local)
857		#else
858		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
859		rgrpsq, d_grp, do_pot, do_stress, &
860	<	u_l, A, f, t, pot)
860	>	eFrame, A, f, t, pot)
861		#endif
862		else
863		#ifdef IS_MPI
864		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
865		do_pot, &
866	<	u_l, A, f, t, pot_local, vpair, fpair)
866	>	eFrame, A, f, t, pot_local, vpair, fpair)
867		#else
868		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
869		do_pot,  &
870	<	u_l, A, f, t, pot, vpair, fpair)
870	>	eFrame, A, f, t, pot, vpair, fpair)
871		#endif
872
873		vij = vij + vpair
#	Line 589 | Line 875 | contains
875		endif
876		enddo inner
877		enddo
878	<
878	>
879		if (loop .eq. PAIR_LOOP) then
880		if (in_switching_region) then
881		swderiv = vij*dswdr/rgrp
882		fij(1) = fij(1) + swderiv*d_grp(1)
883		fij(2) = fij(2) + swderiv*d_grp(2)
884		fij(3) = fij(3) + swderiv*d_grp(3)
885	<
885	>
886		do ia=groupStartRow(i), groupStartRow(i+1)-1
887		atom1=groupListRow(ia)
888		mf = mfactRow(atom1)
#	Line 610 | Line 896 | contains
896		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
897		#endif
898		enddo
899	<
899	>
900		do jb=groupStartCol(j), groupStartCol(j+1)-1
901		atom2=groupListCol(jb)
902		mf = mfactCol(atom2)
#	Line 625 | Line 911 | contains
911		#endif
912		enddo
913		endif
914	<
914	>
915		if (do_stress) call add_stress_tensor(d_grp, fij)
916		endif
917		end if
918		enddo
919		enddo outer
920	<
920	>
921		if (update_nlist) then
922		#ifdef IS_MPI
923		point(nGroupsInRow + 1) = nlist + 1
#	Line 645 | Line 931 | contains
931		update_nlist = .false.
932		endif
933		endif
934	<
934	>
935		if (loop .eq. PREPAIR_LOOP) then
936		call do_preforce(nlocal, pot)
937		endif
938	<
938	>
939		enddo
940	<
940	>
941		!! Do timing
942		#ifdef PROFILE
943		call cpu_time(forceTimeFinal)
944		forceTime = forceTime + forceTimeFinal - forceTimeInitial
945		#endif
946	<
946	>
947		#ifdef IS_MPI
948		!!distribute forces
949	<
949	>
950		f_temp = 0.0_dp
951		call scatter(f_Row,f_temp,plan_atom_row_3d)
952		do i = 1,nlocal
953		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
954		end do
955	<
955	>
956		f_temp = 0.0_dp
957		call scatter(f_Col,f_temp,plan_atom_col_3d)
958		do i = 1,nlocal
959		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
960		end do
961	<
962	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
961	>
962	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
963		t_temp = 0.0_dp
964		call scatter(t_Row,t_temp,plan_atom_row_3d)
965		do i = 1,nlocal
#	Line 681 | Line 967 | contains
967		end do
968		t_temp = 0.0_dp
969		call scatter(t_Col,t_temp,plan_atom_col_3d)
970	<
970	>
971		do i = 1,nlocal
972		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
973		end do
974		endif
975	<
975	>
976		if (do_pot) then
977		! scatter/gather pot_row into the members of my column
978		call scatter(pot_Row, pot_Temp, plan_atom_row)
979	<
979	>
980		! scatter/gather pot_local into all other procs
981		! add resultant to get total pot
982		do i = 1, nlocal
983		pot_local = pot_local + pot_Temp(i)
984		enddo
985	<
985	>
986		pot_Temp = 0.0_DP
987	<
987	>
988		call scatter(pot_Col, pot_Temp, plan_atom_col)
989		do i = 1, nlocal
990		pot_local = pot_local + pot_Temp(i)
991		enddo
992	<
992	>
993		endif
994		#endif
995	<
995	>
996		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
997	<
997	>
998		if (FF_uses_RF .and. SIM_uses_RF) then
999	<
999	>
1000		#ifdef IS_MPI
1001		call scatter(rf_Row,rf,plan_atom_row_3d)
1002		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 718 | Line 1004 | contains
1004		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1005		end do
1006		#endif
1007	<
1007	>
1008		do i = 1, nLocal
1009	<
1009	>
1010		rfpot = 0.0_DP
1011		#ifdef IS_MPI
1012		me_i = atid_row(i)
1013		#else
1014		me_i = atid(i)
1015		#endif
1016	+	iMap = InteractionMap(me_i, me_j)%InteractionHash
1017
1018	<	if (PropertyMap(me_i)%is_DP) then
1019	<
1020	<	mu_i = PropertyMap(me_i)%dipole_moment
1021	<
1018	>	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1019	>
1020	>	mu_i = getDipoleMoment(me_i)
1021	>
1022		!! The reaction field needs to include a self contribution
1023		!! to the field:
1024	<	call accumulate_self_rf(i, mu_i, u_l)
1024	>	call accumulate_self_rf(i, mu_i, eFrame)
1025		!! Get the reaction field contribution to the
1026		!! potential and torques:
1027	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1027	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1028		#ifdef IS_MPI
1029		pot_local = pot_local + rfpot
1030		#else
1031		pot = pot + rfpot
1032	<
1032	>
1033		#endif
1034	<	endif
1034	>	endif
1035		enddo
1036		endif
1037		endif
1038	<
1039	<
1038	>
1039	>
1040		#ifdef IS_MPI
1041	<
1041	>
1042		if (do_pot) then
1043		pot = pot + pot_local
1044		!! we assume the c code will do the allreduce to get the total potential
1045		!! we could do it right here if we needed to...
1046		endif
1047	<
1047	>
1048		if (do_stress) then
1049		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1050		mpi_comm_world,mpi_err)
1051		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1052		mpi_comm_world,mpi_err)
1053		endif
1054	<
1054	>
1055		#else
1056	<
1056	>
1057		if (do_stress) then
1058		tau = tau_Temp
1059		virial = virial_Temp
1060		endif
1061	<
1061	>
1062		#endif
1063	<
1063	>
1064		end subroutine do_force_loop
1065	<
1065	>
1066		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1067	<	u_l, A, f, t, pot, vpair, fpair)
1067	>	eFrame, A, f, t, pot, vpair, fpair)
1068
1069		real( kind = dp ) :: pot, vpair, sw
1070		real( kind = dp ), dimension(3) :: fpair
1071		real( kind = dp ), dimension(nLocal)   :: mfact
1072	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1072	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1073		real( kind = dp ), dimension(9,nLocal) :: A
1074		real( kind = dp ), dimension(3,nLocal) :: f
1075		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 792 | Line 1079 | contains
1079		real ( kind = dp ), intent(inout) :: rijsq
1080		real ( kind = dp )                :: r
1081		real ( kind = dp ), intent(inout) :: d(3)
1082	+	real ( kind = dp ) :: ebalance
1083		integer :: me_i, me_j
1084
1085	+	integer :: iMap
1086	+
1087		r = sqrt(rijsq)
1088		vpair = 0.0d0
1089		fpair(1:3) = 0.0d0
#	Line 805 | Line 1095 | contains
1095		me_i = atid(i)
1096		me_j = atid(j)
1097		#endif
808	–
809	–	if (FF_uses_LJ .and. SIM_uses_LJ) then
810	–
811	–	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
812	–	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
813	–	endif
814	–
815	–	endif
816	–
817	–	if (FF_uses_charges .and. SIM_uses_charges) then
818	–
819	–	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
820	–	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
821	–	endif
822	–
823	–	endif
824	–
825	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
826	–
827	–	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
828	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
829	–	do_pot)
830	–	if (FF_uses_RF .and. SIM_uses_RF) then
831	–	call accumulate_rf(i, j, r, u_l, sw)
832	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
833	–	endif
834	–	endif
1098
1099	+	iMap = InteractionMap(me_i, me_j)%InteractionHash
1100	+
1101	+	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1102	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1103		endif
1104
1105	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1105	>	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1106	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1107	>	pot, eFrame, f, t, do_pot)
1108
1109	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1110	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
1111	<	do_pot)
1109	>	if (FF_uses_RF .and. SIM_uses_RF) then
1110	>
1111	>	! CHECK ME (RF needs to know about all electrostatic types)
1112	>	call accumulate_rf(i, j, r, eFrame, sw)
1113	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1114		endif
1115
1116		endif
1117
1118	+	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1119	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1120	+	pot, A, f, t, do_pot)
1121	+	endif
1122
1123	<	if (FF_uses_GB .and. SIM_uses_GB) then
1124	<
1125	<	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
1126	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
852	<	do_pot)
853	<	endif
1123	>	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1124	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1125	>	pot, A, f, t, do_pot)
1126	>	endif
1127
1128	+	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1129	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1130	+	pot, A, f, t, do_pot)
1131		endif
1132	<
1133	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1134	<
1135	<	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	<
1132	>
1133	>	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1134	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1135	>	!           pot, A, f, t, do_pot)
1136		endif
1137	+
1138	+	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1139	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1140	+	do_pot)
1141	+	endif
1142	+
1143	+	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1144	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1145	+	pot, A, f, t, do_pot)
1146	+	endif
1147	+
1148	+	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1149	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1150	+	pot, A, f, t, do_pot)
1151	+	endif
1152
1153		end subroutine do_pair
1154
1155		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1156	<	do_pot, do_stress, u_l, A, f, t, pot)
1156	>	do_pot, do_stress, eFrame, A, f, t, pot)
1157
1158	<	real( kind = dp ) :: pot, sw
1159	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1160	<	real (kind=dp), dimension(9,nLocal) :: A
1161	<	real (kind=dp), dimension(3,nLocal) :: f
1162	<	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	<
1158	>	real( kind = dp ) :: pot, sw
1159	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1160	>	real (kind=dp), dimension(9,nLocal) :: A
1161	>	real (kind=dp), dimension(3,nLocal) :: f
1162	>	real (kind=dp), dimension(3,nLocal) :: t
1163
1164	<	r = sqrt(rijsq)
1165	<	if (SIM_uses_molecular_cutoffs) then
1166	<	rc = sqrt(rcijsq)
1167	<	else
1168	<	rc = r
893	<	endif
894	<
1164	>	logical, intent(inout) :: do_pot, do_stress
1165	>	integer, intent(in) :: i, j
1166	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1167	>	real ( kind = dp )                :: r, rc
1168	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1169
1170	+	integer :: me_i, me_j, iMap
1171	+
1172		#ifdef IS_MPI
1173	<	me_i = atid_row(i)
1174	<	me_j = atid_col(j)
1173	>	me_i = atid_row(i)
1174	>	me_j = atid_col(j)
1175		#else
1176	<	me_i = atid(i)
1177	<	me_j = atid(j)
1176	>	me_i = atid(i)
1177	>	me_j = atid(j)
1178		#endif
1179	<
1180	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1181	<
1182	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1183	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1184	<
1185	<	endif
1186	<
1187	<	end subroutine do_prepair
1188	<
1189	<
1190	<	subroutine do_preforce(nlocal,pot)
1191	<	integer :: nlocal
1192	<	real( kind = dp ) :: pot
1193	<
1194	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1195	<	call calc_EAM_preforce_Frho(nlocal,pot)
1196	<	endif
1197	<
1198	<
1199	<	end subroutine do_preforce
1200	<
1201	<
1202	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1203	<
1204	<	real (kind = dp), dimension(3) :: q_i
1205	<	real (kind = dp), dimension(3) :: q_j
1206	<	real ( kind = dp ), intent(out) :: r_sq
1207	<	real( kind = dp ) :: d(3), scaled(3)
1208	<	integer i
1209	<
1210	<	d(1:3) = q_j(1:3) - q_i(1:3)
1211	<
1212	<	! Wrap back into periodic box if necessary
1213	<	if ( SIM_uses_PBC ) then
1214	<
1215	<	if( .not.boxIsOrthorhombic ) then
1216	<	! calc the scaled coordinates.
1217	<
1218	<	scaled = matmul(HmatInv, d)
1219	<
1220	<	! wrap the scaled coordinates
1221	<
1222	<	scaled = scaled  - anint(scaled)
1223	<
1224	<
1225	<	! calc the wrapped real coordinates from the wrapped scaled
1226	<	! coordinates
1227	<
1228	<	d = matmul(Hmat,scaled)
1229	<
1230	<	else
1231	<	! calc the scaled coordinates.
1232	<
1233	<	do i = 1, 3
1234	<	scaled(i) = d(i) * HmatInv(i,i)
1235	<
1236	<	! wrap the scaled coordinates
1237	<
1238	<	scaled(i) = scaled(i) - anint(scaled(i))
1239	<
1240	<	! calc the wrapped real coordinates from the wrapped scaled
1241	<	! coordinates
1242	<
1243	<	d(i) = scaled(i)*Hmat(i,i)
1244	<	enddo
1245	<	endif
1246	<
1247	<	endif
1248	<
1249	<	r_sq = dot_product(d,d)
1250	<
1251	<	end subroutine get_interatomic_vector
1252	<
1253	<	subroutine zero_work_arrays()
978	<
1179	>
1180	>	iMap = InteractionMap(me_i, me_j)%InteractionHash
1181	>
1182	>	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1183	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1184	>	endif
1185	>
1186	>	end subroutine do_prepair
1187	>
1188	>
1189	>	subroutine do_preforce(nlocal,pot)
1190	>	integer :: nlocal
1191	>	real( kind = dp ) :: pot
1192	>
1193	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1194	>	call calc_EAM_preforce_Frho(nlocal,pot)
1195	>	endif
1196	>
1197	>
1198	>	end subroutine do_preforce
1199	>
1200	>
1201	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1202	>
1203	>	real (kind = dp), dimension(3) :: q_i
1204	>	real (kind = dp), dimension(3) :: q_j
1205	>	real ( kind = dp ), intent(out) :: r_sq
1206	>	real( kind = dp ) :: d(3), scaled(3)
1207	>	integer i
1208	>
1209	>	d(1:3) = q_j(1:3) - q_i(1:3)
1210	>
1211	>	! Wrap back into periodic box if necessary
1212	>	if ( SIM_uses_PBC ) then
1213	>
1214	>	if( .not.boxIsOrthorhombic ) then
1215	>	! calc the scaled coordinates.
1216	>
1217	>	scaled = matmul(HmatInv, d)
1218	>
1219	>	! wrap the scaled coordinates
1220	>
1221	>	scaled = scaled  - anint(scaled)
1222	>
1223	>
1224	>	! calc the wrapped real coordinates from the wrapped scaled
1225	>	! coordinates
1226	>
1227	>	d = matmul(Hmat,scaled)
1228	>
1229	>	else
1230	>	! calc the scaled coordinates.
1231	>
1232	>	do i = 1, 3
1233	>	scaled(i) = d(i) * HmatInv(i,i)
1234	>
1235	>	! wrap the scaled coordinates
1236	>
1237	>	scaled(i) = scaled(i) - anint(scaled(i))
1238	>
1239	>	! calc the wrapped real coordinates from the wrapped scaled
1240	>	! coordinates
1241	>
1242	>	d(i) = scaled(i)*Hmat(i,i)
1243	>	enddo
1244	>	endif
1245	>
1246	>	endif
1247	>
1248	>	r_sq = dot_product(d,d)
1249	>
1250	>	end subroutine get_interatomic_vector
1251	>
1252	>	subroutine zero_work_arrays()
1253	>
1254		#ifdef IS_MPI
980	–
981	–	q_Row = 0.0_dp
982	–	q_Col = 0.0_dp
1255
1256	<	q_group_Row = 0.0_dp
1257	<	q_group_Col = 0.0_dp
1258	<
1259	<	u_l_Row = 0.0_dp
1260	<	u_l_Col = 0.0_dp
1261	<
1262	<	A_Row = 0.0_dp
1263	<	A_Col = 0.0_dp
1264	<
1265	<	f_Row = 0.0_dp
1266	<	f_Col = 0.0_dp
1267	<	f_Temp = 0.0_dp
1268	<
1269	<	t_Row = 0.0_dp
1270	<	t_Col = 0.0_dp
1271	<	t_Temp = 0.0_dp
1272	<
1273	<	pot_Row = 0.0_dp
1274	<	pot_Col = 0.0_dp
1275	<	pot_Temp = 0.0_dp
1276	<
1277	<	rf_Row = 0.0_dp
1278	<	rf_Col = 0.0_dp
1279	<	rf_Temp = 0.0_dp
1280	<
1256	>	q_Row = 0.0_dp
1257	>	q_Col = 0.0_dp
1258	>
1259	>	q_group_Row = 0.0_dp
1260	>	q_group_Col = 0.0_dp
1261	>
1262	>	eFrame_Row = 0.0_dp
1263	>	eFrame_Col = 0.0_dp
1264	>
1265	>	A_Row = 0.0_dp
1266	>	A_Col = 0.0_dp
1267	>
1268	>	f_Row = 0.0_dp
1269	>	f_Col = 0.0_dp
1270	>	f_Temp = 0.0_dp
1271	>
1272	>	t_Row = 0.0_dp
1273	>	t_Col = 0.0_dp
1274	>	t_Temp = 0.0_dp
1275	>
1276	>	pot_Row = 0.0_dp
1277	>	pot_Col = 0.0_dp
1278	>	pot_Temp = 0.0_dp
1279	>
1280	>	rf_Row = 0.0_dp
1281	>	rf_Col = 0.0_dp
1282	>	rf_Temp = 0.0_dp
1283	>
1284		#endif
1285	<
1286	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1287	<	call clean_EAM()
1288	<	endif
1289	<
1290	<	rf = 0.0_dp
1291	<	tau_Temp = 0.0_dp
1292	<	virial_Temp = 0.0_dp
1293	<	end subroutine zero_work_arrays
1294	<
1295	<	function skipThisPair(atom1, atom2) result(skip_it)
1296	<	integer, intent(in) :: atom1
1297	<	integer, intent(in), optional :: atom2
1298	<	logical :: skip_it
1299	<	integer :: unique_id_1, unique_id_2
1300	<	integer :: me_i,me_j
1301	<	integer :: i
1302	<
1303	<	skip_it = .false.
1304	<
1305	<	!! there are a number of reasons to skip a pair or a particle
1306	<	!! mostly we do this to exclude atoms who are involved in short
1307	<	!! range interactions (bonds, bends, torsions), but we also need
1308	<	!! to exclude some overcounted interactions that result from
1309	<	!! the parallel decomposition
1310	<
1285	>
1286	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1287	>	call clean_EAM()
1288	>	endif
1289	>
1290	>	rf = 0.0_dp
1291	>	tau_Temp = 0.0_dp
1292	>	virial_Temp = 0.0_dp
1293	>	end subroutine zero_work_arrays
1294	>
1295	>	function skipThisPair(atom1, atom2) result(skip_it)
1296	>	integer, intent(in) :: atom1
1297	>	integer, intent(in), optional :: atom2
1298	>	logical :: skip_it
1299	>	integer :: unique_id_1, unique_id_2
1300	>	integer :: me_i,me_j
1301	>	integer :: i
1302	>
1303	>	skip_it = .false.
1304	>
1305	>	!! there are a number of reasons to skip a pair or a particle
1306	>	!! mostly we do this to exclude atoms who are involved in short
1307	>	!! range interactions (bonds, bends, torsions), but we also need
1308	>	!! to exclude some overcounted interactions that result from
1309	>	!! the parallel decomposition
1310	>
1311		#ifdef IS_MPI
1312	<	!! in MPI, we have to look up the unique IDs for each atom
1313	<	unique_id_1 = AtomRowToGlobal(atom1)
1312	>	!! in MPI, we have to look up the unique IDs for each atom
1313	>	unique_id_1 = AtomRowToGlobal(atom1)
1314		#else
1315	<	!! in the normal loop, the atom numbers are unique
1316	<	unique_id_1 = atom1
1315	>	!! in the normal loop, the atom numbers are unique
1316	>	unique_id_1 = atom1
1317		#endif
1318	<
1319	<	!! We were called with only one atom, so just check the global exclude
1320	<	!! list for this atom
1321	<	if (.not. present(atom2)) then
1322	<	do i = 1, nExcludes_global
1323	<	if (excludesGlobal(i) == unique_id_1) then
1324	<	skip_it = .true.
1325	<	return
1326	<	end if
1327	<	end do
1328	<	return
1329	<	end if
1330	<
1318	>
1319	>	!! We were called with only one atom, so just check the global exclude
1320	>	!! list for this atom
1321	>	if (.not. present(atom2)) then
1322	>	do i = 1, nExcludes_global
1323	>	if (excludesGlobal(i) == unique_id_1) then
1324	>	skip_it = .true.
1325	>	return
1326	>	end if
1327	>	end do
1328	>	return
1329	>	end if
1330	>
1331		#ifdef IS_MPI
1332	<	unique_id_2 = AtomColToGlobal(atom2)
1332	>	unique_id_2 = AtomColToGlobal(atom2)
1333		#else
1334	<	unique_id_2 = atom2
1334	>	unique_id_2 = atom2
1335		#endif
1336	<
1336	>
1337		#ifdef IS_MPI
1338	<	!! this situation should only arise in MPI simulations
1339	<	if (unique_id_1 == unique_id_2) then
1340	<	skip_it = .true.
1341	<	return
1342	<	end if
1343	<
1344	<	!! this prevents us from doing the pair on multiple processors
1345	<	if (unique_id_1 < unique_id_2) then
1346	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1347	<	skip_it = .true.
1348	<	return
1349	<	endif
1350	<	else
1351	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1352	<	skip_it = .true.
1353	<	return
1354	<	endif
1355	<	endif
1338	>	!! this situation should only arise in MPI simulations
1339	>	if (unique_id_1 == unique_id_2) then
1340	>	skip_it = .true.
1341	>	return
1342	>	end if
1343	>
1344	>	!! this prevents us from doing the pair on multiple processors
1345	>	if (unique_id_1 < unique_id_2) then
1346	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1347	>	skip_it = .true.
1348	>	return
1349	>	endif
1350	>	else
1351	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1352	>	skip_it = .true.
1353	>	return
1354	>	endif
1355	>	endif
1356		#endif
1357	<
1358	<	!! the rest of these situations can happen in all simulations:
1359	<	do i = 1, nExcludes_global
1360	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1361	<	(excludesGlobal(i) == unique_id_2)) then
1362	<	skip_it = .true.
1363	<	return
1364	<	endif
1365	<	enddo
1366	<
1367	<	do i = 1, nSkipsForAtom(atom1)
1368	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1369	<	skip_it = .true.
1370	<	return
1371	<	endif
1372	<	end do
1373	<
1374	<	return
1375	<	end function skipThisPair
1376	<
1377	<	function FF_UsesDirectionalAtoms() result(doesit)
1378	<	logical :: doesit
1379	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1380	<	FF_uses_GB .or. FF_uses_RF
1381	<	end function FF_UsesDirectionalAtoms
1382	<
1383	<	function FF_RequiresPrepairCalc() result(doesit)
1384	<	logical :: doesit
1385	<	doesit = FF_uses_EAM
1386	<	end function FF_RequiresPrepairCalc
1387	<
1388	<	function FF_RequiresPostpairCalc() result(doesit)
1389	<	logical :: doesit
1390	<	doesit = FF_uses_RF
1391	<	end function FF_RequiresPostpairCalc
1392	<
1357	>
1358	>	!! the rest of these situations can happen in all simulations:
1359	>	do i = 1, nExcludes_global
1360	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1361	>	(excludesGlobal(i) == unique_id_2)) then
1362	>	skip_it = .true.
1363	>	return
1364	>	endif
1365	>	enddo
1366	>
1367	>	do i = 1, nSkipsForAtom(atom1)
1368	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1369	>	skip_it = .true.
1370	>	return
1371	>	endif
1372	>	end do
1373	>
1374	>	return
1375	>	end function skipThisPair
1376	>
1377	>	function FF_UsesDirectionalAtoms() result(doesit)
1378	>	logical :: doesit
1379	>	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1380	>	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1381	>	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1382	>	end function FF_UsesDirectionalAtoms
1383	>
1384	>	function FF_RequiresPrepairCalc() result(doesit)
1385	>	logical :: doesit
1386	>	doesit = FF_uses_EAM
1387	>	end function FF_RequiresPrepairCalc
1388	>
1389	>	function FF_RequiresPostpairCalc() result(doesit)
1390	>	logical :: doesit
1391	>	doesit = FF_uses_RF
1392	>	end function FF_RequiresPostpairCalc
1393	>
1394		#ifdef PROFILE
1395	<	function getforcetime() result(totalforcetime)
1396	<	real(kind=dp) :: totalforcetime
1397	<	totalforcetime = forcetime
1398	<	end function getforcetime
1395	>	function getforcetime() result(totalforcetime)
1396	>	real(kind=dp) :: totalforcetime
1397	>	totalforcetime = forcetime
1398	>	end function getforcetime
1399		#endif
1124	–
1125	–	!! This cleans componets of force arrays belonging only to fortran
1400
1401	<	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
1401	>	!! This cleans componets of force arrays belonging only to fortran
1402
1403	<	!! Interfaces for C programs to module....
1403	>	subroutine add_stress_tensor(dpair, fpair)
1404
1405	<	subroutine initFortranFF(use_RF_c, thisStat)
1155	<	use doForces, ONLY: init_FF
1156	<	logical, intent(in) :: use_RF_c
1405	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1406
1407	<	integer, intent(out) :: thisStat
1408	<	call init_FF(use_RF_c, thisStat)
1407	>	! because the d vector is the rj - ri vector, and
1408	>	! because fx, fy, fz are the force on atom i, we need a
1409	>	! negative sign here:
1410
1411	<	end subroutine initFortranFF
1411	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1412	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1413	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1414	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1415	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1416	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1417	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1418	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1419	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1420
1421	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1422	<	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
1421	>	virial_Temp = virial_Temp + &
1422	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1423
1424	<	!! Stress Tensor
1425	<	real( kind = dp), dimension(9) :: tau
1426	<	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
1424	>	end subroutine add_stress_tensor
1425	>
1426	>	end module doForces

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