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Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 1610 by gezelter, Wed Oct 20 04:19:55 2004 UTC vs.
Revision 2279 by chrisfen, Tue Aug 30 18:23:50 2005 UTC

#	Line 1 | Line 1
1	+	!!
2	+	!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	+	!!
4	+	!! The University of Notre Dame grants you ("Licensee") a
5	+	!! non-exclusive, royalty free, license to use, modify and
6	+	!! redistribute this software in source and binary code form, provided
7	+	!! that the following conditions are met:
8	+	!!
9	+	!! 1. Acknowledgement of the program authors must be made in any
10	+	!!    publication of scientific results based in part on use of the
11	+	!!    program.  An acceptable form of acknowledgement is citation of
12	+	!!    the article in which the program was described (Matthew
13	+	!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	+	!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	+	!!    Parallel Simulation Engine for Molecular Dynamics,"
16	+	!!    J. Comput. Chem. 26, pp. 252-271 (2005))
17	+	!!
18	+	!! 2. Redistributions of source code must retain the above copyright
19	+	!!    notice, this list of conditions and the following disclaimer.
20	+	!!
21	+	!! 3. Redistributions in binary form must reproduce the above copyright
22	+	!!    notice, this list of conditions and the following disclaimer in the
23	+	!!    documentation and/or other materials provided with the
24	+	!!    distribution.
25	+	!!
26	+	!! This software is provided "AS IS," without a warranty of any
27	+	!! kind. All express or implied conditions, representations and
28	+	!! warranties, including any implied warranty of merchantability,
29	+	!! fitness for a particular purpose or non-infringement, are hereby
30	+	!! excluded.  The University of Notre Dame and its licensors shall not
31	+	!! be liable for any damages suffered by licensee as a result of
32	+	!! using, modifying or distributing the software or its
33	+	!! derivatives. In no event will the University of Notre Dame or its
34	+	!! licensors be liable for any lost revenue, profit or data, or for
35	+	!! direct, indirect, special, consequential, incidental or punitive
36	+	!! damages, however caused and regardless of the theory of liability,
37	+	!! arising out of the use of or inability to use software, even if the
38	+	!! University of Notre Dame has been advised of the possibility of
39	+	!! such damages.
40	+	!!
41	+
42		!! doForces.F90
43		!! module doForces
44		!! Calculates Long Range forces.
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.1 2004-10-20 04:19:55 gezelter Exp $, $Date: 2004-10-20 04:19:55 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $
48	>	!! @version $Id: doForces.F90,v 1.33 2005-08-30 18:23:29 chrisfen Exp $, $Date: 2005-08-30 18:23:29 $, $Name: not supported by cvs2svn $, $Revision: 1.33 $
49
50	+
51		module doForces
52		use force_globals
53		use simulation
#	Line 14 | Line 56 | module doForces
56		use switcheroo
57		use neighborLists
58		use lj
59	<	use sticky_pair
60	<	use dipole_dipole
19	<	use charge_charge
59	>	use sticky
60	>	use electrostatic_module
61		use reaction_field
62		use gb_pair
63	+	use shapes
64		use vector_class
65		use eam
66		use status
#	Line 30 | Line 72 | module doForces
72		PRIVATE
73
74		#define __FORTRAN90
33	–	#include "UseTheForce/fForceField.h"
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
39	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
41	–	logical, save :: havePolicies = .false.
84		logical, save :: haveSIMvariables = .false.
43	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<	logical, save :: FF_uses_LJ
87	<	logical, save :: FF_uses_sticky
88	<	logical, save :: FF_uses_charges
89	<	logical, save :: FF_uses_dipoles
90	<	logical, save :: FF_uses_RF
91	<	logical, save :: FF_uses_GB
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>
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
55	<	logical, save :: SIM_uses_dipoles
56	<	logical, save :: SIM_uses_RF
57	<	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
61	–	logical, save :: SIM_uses_directional_atoms
100		logical, save :: SIM_uses_PBC
63	–	logical, save :: SIM_uses_molecular_cutoffs
101
102	<	real(kind=dp), save :: rlist, rlistsq
102	>	integer, save :: corrMethod
103
104		public :: init_FF
105	+	public :: setDefaultCutoffs
106		public :: do_force_loop
107	<	public :: setRlistDF
107	>	public :: createInteractionHash
108	>	public :: createGtypeCutoffMap
109	>	public :: getStickyCut
110	>	public :: getStickyPowerCut
111	>	public :: getGayBerneCut
112	>	public :: getEAMCut
113	>	public :: getShapeCut
114
115		#ifdef PROFILE
116		public :: getforcetime
#	Line 74 | Line 118 | module doForces
118		real :: forceTimeInitial, forceTimeFinal
119		integer :: nLoops
120		#endif
121	+
122	+	!! Variables for cutoff mapping and interaction mapping
123	+	! Bit hash to determine pair-pair interactions.
124	+	integer, dimension(:,:), allocatable :: InteractionHash
125	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
126	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
127	+	integer, dimension(:), allocatable :: groupToGtype
128	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
129	+	type ::gtypeCutoffs
130	+	real(kind=dp) :: rcut
131	+	real(kind=dp) :: rcutsq
132	+	real(kind=dp) :: rlistsq
133	+	end type gtypeCutoffs
134	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
135
136	<	type :: Properties
137	<	logical :: is_lj     = .false.
138	<	logical :: is_sticky = .false.
81	<	logical :: is_dp     = .false.
82	<	logical :: is_gb     = .false.
83	<	logical :: is_eam    = .false.
84	<	logical :: is_charge = .false.
85	<	real(kind=DP) :: charge = 0.0_DP
86	<	real(kind=DP) :: dipole_moment = 0.0_DP
87	<	end type Properties
88	<
89	<	type(Properties), dimension(:),allocatable :: PropertyMap
90	<
136	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
137	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
138	>
139		contains
140
141	<	subroutine setRlistDF( this_rlist )
94	<
95	<	real(kind=dp) :: this_rlist
96	<
97	<	rlist = this_rlist
98	<	rlistsq = rlist * rlist
99	<
100	<	haveRlist = .true.
101	<
102	<	end subroutine setRlistDF
103	<
104	<	subroutine createPropertyMap(status)
141	>	subroutine createInteractionHash(status)
142		integer :: nAtypes
143	<	integer :: status
143	>	integer, intent(out) :: status
144		integer :: i
145	<	logical :: thisProperty
146	<	real (kind=DP) :: thisDPproperty
145	>	integer :: j
146	>	integer :: iHash
147	>	!! Test Types
148	>	logical :: i_is_LJ
149	>	logical :: i_is_Elect
150	>	logical :: i_is_Sticky
151	>	logical :: i_is_StickyP
152	>	logical :: i_is_GB
153	>	logical :: i_is_EAM
154	>	logical :: i_is_Shape
155	>	logical :: j_is_LJ
156	>	logical :: j_is_Elect
157	>	logical :: j_is_Sticky
158	>	logical :: j_is_StickyP
159	>	logical :: j_is_GB
160	>	logical :: j_is_EAM
161	>	logical :: j_is_Shape
162	>	real(kind=dp) :: myRcut
163
164	<	status = 0
164	>	status = 0
165
166	+	if (.not. associated(atypes)) then
167	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
168	+	status = -1
169	+	return
170	+	endif
171	+
172		nAtypes = getSize(atypes)
173	<
173	>
174		if (nAtypes == 0) then
175		status = -1
176		return
177		end if
178	<
179	<	if (.not. allocated(PropertyMap)) then
180	<	allocate(PropertyMap(nAtypes))
178	>
179	>	if (.not. allocated(InteractionHash)) then
180	>	allocate(InteractionHash(nAtypes,nAtypes))
181		endif
182
183	+	if (.not. allocated(atypeMaxCutoff)) then
184	+	allocate(atypeMaxCutoff(nAtypes))
185	+	endif
186	+
187		do i = 1, nAtypes
188	<	call getElementProperty(atypes, i, "is_LJ", thisProperty)
189	<	PropertyMap(i)%is_LJ = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
192	<	PropertyMap(i)%is_Charge = thisProperty
193	<
194	<	if (thisProperty) then
132	<	call getElementProperty(atypes, i, "charge", thisDPproperty)
133	<	PropertyMap(i)%charge = thisDPproperty
134	<	endif
135	<
136	<	call getElementProperty(atypes, i, "is_DP", thisProperty)
137	<	PropertyMap(i)%is_DP = thisProperty
188	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
189	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
190	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
191	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
192	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
193	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
194	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
195
196	<	if (thisProperty) then
140	<	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
141	<	PropertyMap(i)%dipole_moment = thisDPproperty
142	<	endif
196	>	do j = i, nAtypes
197
198	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
199	<	PropertyMap(i)%is_Sticky = thisProperty
200	<	call getElementProperty(atypes, i, "is_GB", thisProperty)
201	<	PropertyMap(i)%is_GB = thisProperty
202	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
203	<	PropertyMap(i)%is_EAM = thisProperty
198	>	iHash = 0
199	>	myRcut = 0.0_dp
200	>
201	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
202	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
203	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
204	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
205	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
206	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
207	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
208	>
209	>	if (i_is_LJ .and. j_is_LJ) then
210	>	iHash = ior(iHash, LJ_PAIR)
211	>	endif
212	>
213	>	if (i_is_Elect .and. j_is_Elect) then
214	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
215	>	endif
216	>
217	>	if (i_is_Sticky .and. j_is_Sticky) then
218	>	iHash = ior(iHash, STICKY_PAIR)
219	>	endif
220	>
221	>	if (i_is_StickyP .and. j_is_StickyP) then
222	>	iHash = ior(iHash, STICKYPOWER_PAIR)
223	>	endif
224	>
225	>	if (i_is_EAM .and. j_is_EAM) then
226	>	iHash = ior(iHash, EAM_PAIR)
227	>	endif
228	>
229	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
230	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
231	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
232	>
233	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
234	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
235	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
236	>
237	>
238	>	InteractionHash(i,j) = iHash
239	>	InteractionHash(j,i) = iHash
240	>
241	>	end do
242	>
243		end do
244
245	<	havePropertyMap = .true.
245	>	haveInteractionHash = .true.
246	>	end subroutine createInteractionHash
247
248	<	end subroutine createPropertyMap
248	>	subroutine createGtypeCutoffMap(stat)
249
250	+	integer, intent(out), optional :: stat
251	+	logical :: i_is_LJ
252	+	logical :: i_is_Elect
253	+	logical :: i_is_Sticky
254	+	logical :: i_is_StickyP
255	+	logical :: i_is_GB
256	+	logical :: i_is_EAM
257	+	logical :: i_is_Shape
258	+
259	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
260	+	integer :: n_in_i
261	+	real(kind=dp):: thisSigma, bigSigma, thisRcut
262	+	real(kind=dp) :: biggestAtypeCutoff
263	+
264	+	stat = 0
265	+	if (.not. haveInteractionHash) then
266	+	call createInteractionHash(myStatus)
267	+	if (myStatus .ne. 0) then
268	+	write(default_error, *) 'createInteractionHash failed in doForces!'
269	+	stat = -1
270	+	return
271	+	endif
272	+	endif
273	+
274	+	nAtypes = getSize(atypes)
275	+
276	+	do i = 1, nAtypes
277	+	if (SimHasAtype(i)) then
278	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
279	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
280	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
281	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
282	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
283	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
284	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
285	+
286	+	if (i_is_LJ) then
287	+	thisRcut = getSigma(i) * 2.5_dp
288	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
289	+	endif
290	+	if (i_is_Elect) then
291	+	thisRcut = defaultRcut
292	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
293	+	endif
294	+	if (i_is_Sticky) then
295	+	thisRcut = getStickyCut(i)
296	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
297	+	endif
298	+	if (i_is_StickyP) then
299	+	thisRcut = getStickyPowerCut(i)
300	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
301	+	endif
302	+	if (i_is_GB) then
303	+	thisRcut = getGayBerneCut(i)
304	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
305	+	endif
306	+	if (i_is_EAM) then
307	+	thisRcut = getEAMCut(i)
308	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
309	+	endif
310	+	if (i_is_Shape) then
311	+	thisRcut = getShapeCut(i)
312	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
313	+	endif
314	+
315	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
316	+	biggestAtypeCutoff = atypeMaxCutoff(i)
317	+	endif
318	+	endif
319	+	enddo
320	+
321	+	istart = 1
322	+	#ifdef IS_MPI
323	+	iend = nGroupsInRow
324	+	#else
325	+	iend = nGroups
326	+	#endif
327	+	outer: do i = istart, iend
328	+
329	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
330	+
331	+	#ifdef IS_MPI
332	+	jstart = 1
333	+	jend = nGroupsInCol
334	+	#else
335	+	jstart = i+1
336	+	jend = nGroups
337	+	#endif
338	+
339	+
340	+
341	+
342	+
343	+
344	+	enddo outer
345	+
346	+	haveGtypeCutoffMap = .true.
347	+	end subroutine createGtypeCutoffMap
348	+
349	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
350	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
351	+	integer, intent(in) :: cutPolicy
352	+
353	+	defaultRcut = defRcut
354	+	defaultRsw = defRsw
355	+	defaultRlist = defRlist
356	+	cutoffPolicy = cutPolicy
357	+	end subroutine setDefaultCutoffs
358	+
359	+	subroutine setCutoffPolicy(cutPolicy)
360	+
361	+	integer, intent(in) :: cutPolicy
362	+	cutoffPolicy = cutPolicy
363	+	call createGtypeCutoffMap()
364	+
365	+	end subroutine setCutoffPolicy
366	+
367	+
368		subroutine setSimVariables()
369	<	SIM_uses_LJ = SimUsesLJ()
158	<	SIM_uses_sticky = SimUsesSticky()
159	<	SIM_uses_charges = SimUsesCharges()
160	<	SIM_uses_dipoles = SimUsesDipoles()
161	<	SIM_uses_RF = SimUsesRF()
162	<	SIM_uses_GB = SimUsesGB()
369	>	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
370		SIM_uses_EAM = SimUsesEAM()
371	+	SIM_uses_RF = SimUsesRF()
372		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
373		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
166	–	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
374		SIM_uses_PBC = SimUsesPBC()
168	–	!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs()
375
376		haveSIMvariables = .true.
377
#	Line 178 | Line 384 | contains
384		integer :: myStatus
385
386		error = 0
181	–
182	–	if (.not. havePropertyMap) then
387
388	<	myStatus = 0
388	>	if (.not. haveInteractionHash) then
389	>	myStatus = 0
390	>	call createInteractionHash(myStatus)
391	>	if (myStatus .ne. 0) then
392	>	write(default_error, *) 'createInteractionHash failed in doForces!'
393	>	error = -1
394	>	return
395	>	endif
396	>	endif
397
398	<	call createPropertyMap(myStatus)
399	<
398	>	if (.not. haveGtypeCutoffMap) then
399	>	myStatus = 0
400	>	call createGtypeCutoffMap(myStatus)
401		if (myStatus .ne. 0) then
402	<	write(default_error, *) 'createPropertyMap failed in doForces!'
402	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
403		error = -1
404		return
405		endif
#	Line 202 | Line 415 | contains
415		return
416		endif
417
205	–	if (SIM_uses_LJ .and. FF_uses_LJ) then
206	–	if (.not. havePolicies) then
207	–	write(default_error, *) 'LJ mixing Policies have not been set in doForces!'
208	–	error = -1
209	–	return
210	–	endif
211	–	endif
212	–
418		if (.not. haveNeighborList) then
419		write(default_error, *) 'neighbor list has not been initialized in doForces!'
420		error = -1
#	Line 231 | Line 436 | contains
436		#endif
437		return
438		end subroutine doReadyCheck
234	–
439
236	–	subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat)
440
441	<	integer, intent(in) :: LJMIXPOLICY
239	<	logical, intent(in) :: use_RF_c
441	>	subroutine init_FF(use_RF_c, use_UW_c, use_DW_c, thisStat)
442
443	+	logical, intent(in) :: use_RF_c
444	+	logical, intent(in) :: use_UW_c
445	+	logical, intent(in) :: use_DW_c
446		integer, intent(out) :: thisStat
447		integer :: my_status, nMatches
448	+	integer :: corrMethod
449		integer, pointer :: MatchList(:) => null()
450		real(kind=dp) :: rcut, rrf, rt, dielect
451
#	Line 248 | Line 454 | contains
454
455		!! Fortran's version of a cast:
456		FF_uses_RF = use_RF_c
457	+
458	+	!! set the electrostatic correction method
459	+	if (use_UW_c .eq. .true.) then
460	+	corrMethod = 1
461	+	elseif (use_DW_c .eq. .true.) then
462	+	corrMethod = 2
463	+	else
464	+	corrMethod = 0
465	+	endif
466
467		!! init_FF is called *after* all of the atom types have been
468		!! defined in atype_module using the new_atype subroutine.
469		!!
470		!! this will scan through the known atypes and figure out what
471		!! interactions are used by the force field.
472	<
473	<	FF_uses_LJ = .false.
474	<	FF_uses_sticky = .false.
475	<	FF_uses_charges = .false.
261	<	FF_uses_dipoles = .false.
262	<	FF_uses_GB = .false.
472	>
473	>	FF_uses_DirectionalAtoms = .false.
474	>	FF_uses_Dipoles = .false.
475	>	FF_uses_GayBerne = .false.
476		FF_uses_EAM = .false.
264	–
265	–	call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
266	–	if (nMatches .gt. 0) FF_uses_LJ = .true.
477
478	<	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
479	<	if (nMatches .gt. 0) FF_uses_charges = .true.
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_DP", .true., nMatches, MatchList)
483	<	if (nMatches .gt. 0) FF_uses_dipoles = .true.
482	>	call getMatchingElementList(atypes, "is_Dipole", .true., &
483	>	nMatches, MatchList)
484	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
485
486	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
487	<	MatchList)
488	<	if (nMatches .gt. 0) FF_uses_Sticky = .true.
489	<
278	<	call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList)
279	<	if (nMatches .gt. 0) FF_uses_GB = .true.
280	<
486	>	call getMatchingElementList(atypes, "is_GayBerne", .true., &
487	>	nMatches, MatchList)
488	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
489	>
490		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
491		if (nMatches .gt. 0) FF_uses_EAM = .true.
492	<
493	<	!! Assume sanity (for the sake of argument)
492	>
493	>
494		haveSaneForceField = .true.
495
496		!! check to make sure the FF_uses_RF setting makes sense
497	<
498	<	if (FF_uses_dipoles) then
497	>
498	>	if (FF_uses_Dipoles) then
499		if (FF_uses_RF) then
500		dielect = getDielect()
501		call initialize_rf(dielect)
#	Line 298 | Line 507 | contains
507		haveSaneForceField = .false.
508		return
509		endif
301	–	endif
302	–
303	–	if (FF_uses_LJ) then
304	–
305	–	select case (LJMIXPOLICY)
306	–	case (LB_MIXING_RULE)
307	–	call init_lj_FF(LB_MIXING_RULE, my_status)
308	–	case (EXPLICIT_MIXING_RULE)
309	–	call init_lj_FF(EXPLICIT_MIXING_RULE, my_status)
310	–	case default
311	–	write(default_error,*) 'unknown LJ Mixing Policy!'
312	–	thisStat = -1
313	–	haveSaneForceField = .false.
314	–	return
315	–	end select
316	–	if (my_status /= 0) then
317	–	thisStat = -1
318	–	haveSaneForceField = .false.
319	–	return
320	–	end if
321	–	havePolicies = .true.
510		endif
511
324	–	if (FF_uses_sticky) then
325	–	call check_sticky_FF(my_status)
326	–	if (my_status /= 0) then
327	–	thisStat = -1
328	–	haveSaneForceField = .false.
329	–	return
330	–	end if
331	–	endif
332	–
333	–
512		if (FF_uses_EAM) then
513	<	call init_EAM_FF(my_status)
513	>	call init_EAM_FF(my_status)
514		if (my_status /= 0) then
515		write(default_error, *) "init_EAM_FF returned a bad status"
516		thisStat = -1
#	Line 341 | Line 519 | contains
519		end if
520		endif
521
522	<	if (FF_uses_GB) then
522	>	if (FF_uses_GayBerne) then
523		call check_gb_pair_FF(my_status)
524		if (my_status .ne. 0) then
525		thisStat = -1
#	Line 350 | Line 528 | contains
528		endif
529		endif
530
353	–	if (FF_uses_GB .and. FF_uses_LJ) then
354	–	endif
531		if (.not. haveNeighborList) then
532		!! Create neighbor lists
533		call expandNeighborList(nLocal, my_status)
#	Line 363 | Line 539 | contains
539		haveNeighborList = .true.
540		endif
541
366	–
367	–
542		end subroutine init_FF
369	–
543
544	+
545		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
546		!------------------------------------------------------------->
547	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
547	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
548		do_pot_c, do_stress_c, error)
549		!! Position array provided by C, dimensioned by getNlocal
550		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 379 | Line 553 | contains
553		!! Rotation Matrix for each long range particle in simulation.
554		real( kind = dp), dimension(9, nLocal) :: A
555		!! Unit vectors for dipoles (lab frame)
556	<	real( kind = dp ), dimension(3,nLocal) :: u_l
556	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
557		!! Force array provided by C, dimensioned by getNlocal
558		real ( kind = dp ), dimension(3,nLocal) :: f
559		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 417 | Line 591 | contains
591		integer :: localError
592		integer :: propPack_i, propPack_j
593		integer :: loopStart, loopEnd, loop
594	<
594	>	integer :: iHash
595		real(kind=dp) :: listSkin = 1.0
596	<
596	>
597		!! initialize local variables
598	<
598	>
599		#ifdef IS_MPI
600		pot_local = 0.0_dp
601		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 431 | Line 605 | contains
605		#else
606		natoms = nlocal
607		#endif
608	<
608	>
609		call doReadyCheck(localError)
610		if ( localError .ne. 0 ) then
611		call handleError("do_force_loop", "Not Initialized")
#	Line 439 | Line 613 | contains
613		return
614		end if
615		call zero_work_arrays()
616	<
616	>
617		do_pot = do_pot_c
618		do_stress = do_stress_c
619	<
619	>
620		! Gather all information needed by all force loops:
621	<
621	>
622		#ifdef IS_MPI
623	<
623	>
624		call gather(q, q_Row, plan_atom_row_3d)
625		call gather(q, q_Col, plan_atom_col_3d)
626
627		call gather(q_group, q_group_Row, plan_group_row_3d)
628		call gather(q_group, q_group_Col, plan_group_col_3d)
629	<
630	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
631	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
632	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
633	<
629	>
630	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
631	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
632	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
633	>
634		call gather(A, A_Row, plan_atom_row_rotation)
635		call gather(A, A_Col, plan_atom_col_rotation)
636		endif
637	<
637	>
638		#endif
639	<
639	>
640		!! Begin force loop timing:
641		#ifdef PROFILE
642		call cpu_time(forceTimeInitial)
643		nloops = nloops + 1
644		#endif
645	<
645	>
646		loopEnd = PAIR_LOOP
647		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
648		loopStart = PREPAIR_LOOP
#	Line 483 | Line 657 | contains
657		if (loop .eq. loopStart) then
658		#ifdef IS_MPI
659		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
660	<	update_nlist)
660	>	update_nlist)
661		#else
662		call checkNeighborList(nGroups, q_group, listSkin, &
663	<	update_nlist)
663	>	update_nlist)
664		#endif
665		endif
666	<
666	>
667		if (update_nlist) then
668		!! save current configuration and construct neighbor list
669		#ifdef IS_MPI
#	Line 500 | Line 674 | contains
674		neighborListSize = size(list)
675		nlist = 0
676		endif
677	<
677	>
678		istart = 1
679		#ifdef IS_MPI
680		iend = nGroupsInRow
#	Line 510 | Line 684 | contains
684		outer: do i = istart, iend
685
686		if (update_nlist) point(i) = nlist + 1
687	<
687	>
688		n_in_i = groupStartRow(i+1) - groupStartRow(i)
689	<
689	>
690		if (update_nlist) then
691		#ifdef IS_MPI
692		jstart = 1
#	Line 527 | Line 701 | contains
701		! make sure group i has neighbors
702		if (jstart .gt. jend) cycle outer
703		endif
704	<
704	>
705		do jnab = jstart, jend
706		if (update_nlist) then
707		j = jnab
#	Line 536 | Line 710 | contains
710		endif
711
712		#ifdef IS_MPI
713	+	me_j = atid_col(j)
714		call get_interatomic_vector(q_group_Row(:,i), &
715		q_group_Col(:,j), d_grp, rgrpsq)
716		#else
717	+	me_j = atid(j)
718		call get_interatomic_vector(q_group(:,i), &
719		q_group(:,j), d_grp, rgrpsq)
720		#endif
721
722	<	if (rgrpsq < rlistsq) then
722	>	if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
723		if (update_nlist) then
724		nlist = nlist + 1
725	<
725	>
726		if (nlist > neighborListSize) then
727		#ifdef IS_MPI
728		call expandNeighborList(nGroupsInRow, listerror)
#	Line 560 | Line 736 | contains
736		end if
737		neighborListSize = size(list)
738		endif
739	<
739	>
740		list(nlist) = j
741		endif
742	<
742	>
743		if (loop .eq. PAIR_LOOP) then
744		vij = 0.0d0
745		fij(1:3) = 0.0d0
746		endif
747	<
747	>
748		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
749		in_switching_region)
750	<
750	>
751		n_in_j = groupStartCol(j+1) - groupStartCol(j)
752	<
752	>
753		do ia = groupStartRow(i), groupStartRow(i+1)-1
754	<
754	>
755		atom1 = groupListRow(ia)
756	<
756	>
757		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
758	<
758	>
759		atom2 = groupListCol(jb)
760	<
760	>
761		if (skipThisPair(atom1, atom2)) cycle inner
762
763		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 601 | Line 777 | contains
777		#ifdef IS_MPI
778		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
779		rgrpsq, d_grp, do_pot, do_stress, &
780	<	u_l, A, f, t, pot_local)
780	>	eFrame, A, f, t, pot_local)
781		#else
782		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
783		rgrpsq, d_grp, do_pot, do_stress, &
784	<	u_l, A, f, t, pot)
784	>	eFrame, A, f, t, pot)
785		#endif
786		else
787		#ifdef IS_MPI
788		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
789		do_pot, &
790	<	u_l, A, f, t, pot_local, vpair, fpair)
790	>	eFrame, A, f, t, pot_local, vpair, fpair)
791		#else
792		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
793		do_pot,  &
794	<	u_l, A, f, t, pot, vpair, fpair)
794	>	eFrame, A, f, t, pot, vpair, fpair)
795		#endif
796
797		vij = vij + vpair
#	Line 623 | Line 799 | contains
799		endif
800		enddo inner
801		enddo
802	<
802	>
803		if (loop .eq. PAIR_LOOP) then
804		if (in_switching_region) then
805		swderiv = vij*dswdr/rgrp
806		fij(1) = fij(1) + swderiv*d_grp(1)
807		fij(2) = fij(2) + swderiv*d_grp(2)
808		fij(3) = fij(3) + swderiv*d_grp(3)
809	<
809	>
810		do ia=groupStartRow(i), groupStartRow(i+1)-1
811		atom1=groupListRow(ia)
812		mf = mfactRow(atom1)
#	Line 644 | Line 820 | contains
820		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
821		#endif
822		enddo
823	<
823	>
824		do jb=groupStartCol(j), groupStartCol(j+1)-1
825		atom2=groupListCol(jb)
826		mf = mfactCol(atom2)
#	Line 659 | Line 835 | contains
835		#endif
836		enddo
837		endif
838	<
838	>
839		if (do_stress) call add_stress_tensor(d_grp, fij)
840		endif
841		end if
842		enddo
843		enddo outer
844	<
844	>
845		if (update_nlist) then
846		#ifdef IS_MPI
847		point(nGroupsInRow + 1) = nlist + 1
#	Line 679 | Line 855 | contains
855		update_nlist = .false.
856		endif
857		endif
858	<
858	>
859		if (loop .eq. PREPAIR_LOOP) then
860		call do_preforce(nlocal, pot)
861		endif
862	<
862	>
863		enddo
864	<
864	>
865		!! Do timing
866		#ifdef PROFILE
867		call cpu_time(forceTimeFinal)
868		forceTime = forceTime + forceTimeFinal - forceTimeInitial
869		#endif
870	<
870	>
871		#ifdef IS_MPI
872		!!distribute forces
873	<
873	>
874		f_temp = 0.0_dp
875		call scatter(f_Row,f_temp,plan_atom_row_3d)
876		do i = 1,nlocal
877		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
878		end do
879	<
879	>
880		f_temp = 0.0_dp
881		call scatter(f_Col,f_temp,plan_atom_col_3d)
882		do i = 1,nlocal
883		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
884		end do
885	<
886	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
885	>
886	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
887		t_temp = 0.0_dp
888		call scatter(t_Row,t_temp,plan_atom_row_3d)
889		do i = 1,nlocal
#	Line 715 | Line 891 | contains
891		end do
892		t_temp = 0.0_dp
893		call scatter(t_Col,t_temp,plan_atom_col_3d)
894	<
894	>
895		do i = 1,nlocal
896		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
897		end do
898		endif
899	<
899	>
900		if (do_pot) then
901		! scatter/gather pot_row into the members of my column
902		call scatter(pot_Row, pot_Temp, plan_atom_row)
903	<
903	>
904		! scatter/gather pot_local into all other procs
905		! add resultant to get total pot
906		do i = 1, nlocal
907		pot_local = pot_local + pot_Temp(i)
908		enddo
909	<
909	>
910		pot_Temp = 0.0_DP
911	<
911	>
912		call scatter(pot_Col, pot_Temp, plan_atom_col)
913		do i = 1, nlocal
914		pot_local = pot_local + pot_Temp(i)
915		enddo
916	<
916	>
917		endif
918		#endif
919	<
919	>
920		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
921	<
921	>
922		if (FF_uses_RF .and. SIM_uses_RF) then
923	<
923	>
924		#ifdef IS_MPI
925		call scatter(rf_Row,rf,plan_atom_row_3d)
926		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 752 | Line 928 | contains
928		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
929		end do
930		#endif
931	<
931	>
932		do i = 1, nLocal
933	<
933	>
934		rfpot = 0.0_DP
935		#ifdef IS_MPI
936		me_i = atid_row(i)
937		#else
938		me_i = atid(i)
939		#endif
940	+	iHash = InteractionHash(me_i,me_j)
941
942	<	if (PropertyMap(me_i)%is_DP) then
943	<
944	<	mu_i = PropertyMap(me_i)%dipole_moment
945	<
942	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
943	>
944	>	mu_i = getDipoleMoment(me_i)
945	>
946		!! The reaction field needs to include a self contribution
947		!! to the field:
948	<	call accumulate_self_rf(i, mu_i, u_l)
948	>	call accumulate_self_rf(i, mu_i, eFrame)
949		!! Get the reaction field contribution to the
950		!! potential and torques:
951	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
951	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
952		#ifdef IS_MPI
953		pot_local = pot_local + rfpot
954		#else
955		pot = pot + rfpot
956	<
956	>
957		#endif
958	<	endif
958	>	endif
959		enddo
960		endif
961		endif
962	<
963	<
962	>
963	>
964		#ifdef IS_MPI
965	<
965	>
966		if (do_pot) then
967		pot = pot + pot_local
968		!! we assume the c code will do the allreduce to get the total potential
969		!! we could do it right here if we needed to...
970		endif
971	<
971	>
972		if (do_stress) then
973		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
974		mpi_comm_world,mpi_err)
975		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
976		mpi_comm_world,mpi_err)
977		endif
978	<
978	>
979		#else
980	<
980	>
981		if (do_stress) then
982		tau = tau_Temp
983		virial = virial_Temp
984		endif
985	<
985	>
986		#endif
987	<
987	>
988		end subroutine do_force_loop
989	<
989	>
990		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
991	<	u_l, A, f, t, pot, vpair, fpair)
991	>	eFrame, A, f, t, pot, vpair, fpair)
992
993		real( kind = dp ) :: pot, vpair, sw
994		real( kind = dp ), dimension(3) :: fpair
995		real( kind = dp ), dimension(nLocal)   :: mfact
996	<	real( kind = dp ), dimension(3,nLocal) :: u_l
996	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
997		real( kind = dp ), dimension(9,nLocal) :: A
998		real( kind = dp ), dimension(3,nLocal) :: f
999		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 826 | Line 1003 | contains
1003		real ( kind = dp ), intent(inout) :: rijsq
1004		real ( kind = dp )                :: r
1005		real ( kind = dp ), intent(inout) :: d(3)
1006	+	real ( kind = dp ) :: ebalance
1007		integer :: me_i, me_j
1008
1009	+	integer :: iHash
1010	+
1011		r = sqrt(rijsq)
1012		vpair = 0.0d0
1013		fpair(1:3) = 0.0d0
#	Line 838 | Line 1018 | contains
1018		#else
1019		me_i = atid(i)
1020		me_j = atid(j)
1021	<	#endif
1022	<
1023	<	if (FF_uses_LJ .and. SIM_uses_LJ) then
844	<
845	<	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
846	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
847	<	endif
848	<
849	<	endif
850	<
851	<	if (FF_uses_charges .and. SIM_uses_charges) then
852	<
853	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
854	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
855	<	endif
856	<
857	<	endif
858	<
859	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
860	<
861	<	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
862	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
863	<	do_pot)
864	<	if (FF_uses_RF .and. SIM_uses_RF) then
865	<	call accumulate_rf(i, j, r, u_l, sw)
866	<	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
867	<	endif
868	<	endif
1021	>	#endif
1022	>
1023	>	iHash = InteractionHash(me_i, me_j)
1024
1025	+	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1026	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1027		endif
1028
1029	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1029	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1030	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1031	>	pot, eFrame, f, t, do_pot, corrMethod)
1032
1033	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1034	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
1035	<	do_pot)
1033	>	if (FF_uses_RF .and. SIM_uses_RF) then
1034	>
1035	>	! CHECK ME (RF needs to know about all electrostatic types)
1036	>	call accumulate_rf(i, j, r, eFrame, sw)
1037	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1038		endif
1039
1040		endif
1041
1042	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1043	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1044	+	pot, A, f, t, do_pot)
1045	+	endif
1046
1047	<	if (FF_uses_GB .and. SIM_uses_GB) then
1048	<
1049	<	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
1050	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
886	<	do_pot)
887	<	endif
1047	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1048	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1049	>	pot, A, f, t, do_pot)
1050	>	endif
1051
1052	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1053	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1054	+	pot, A, f, t, do_pot)
1055		endif
1056	<
1057	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1058	<
1059	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
894	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
895	<	do_pot)
896	<	endif
897	<
1056	>
1057	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1058	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1059	>	!           pot, A, f, t, do_pot)
1060		endif
1061	+
1062	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1063	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1064	+	do_pot)
1065	+	endif
1066	+
1067	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1068	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1069	+	pot, A, f, t, do_pot)
1070	+	endif
1071	+
1072	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1073	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1074	+	pot, A, f, t, do_pot)
1075	+	endif
1076
1077		end subroutine do_pair
1078
1079		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1080	<	do_pot, do_stress, u_l, A, f, t, pot)
1080	>	do_pot, do_stress, eFrame, A, f, t, pot)
1081
1082	<	real( kind = dp ) :: pot, sw
1083	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1084	<	real (kind=dp), dimension(9,nLocal) :: A
1085	<	real (kind=dp), dimension(3,nLocal) :: f
1086	<	real (kind=dp), dimension(3,nLocal) :: t
910	<
911	<	logical, intent(inout) :: do_pot, do_stress
912	<	integer, intent(in) :: i, j
913	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
914	<	real ( kind = dp )                :: r, rc
915	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
916	<
917	<	logical :: is_EAM_i, is_EAM_j
918	<
919	<	integer :: me_i, me_j
920	<
1082	>	real( kind = dp ) :: pot, sw
1083	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1084	>	real (kind=dp), dimension(9,nLocal) :: A
1085	>	real (kind=dp), dimension(3,nLocal) :: f
1086	>	real (kind=dp), dimension(3,nLocal) :: t
1087
1088	<	r = sqrt(rijsq)
1089	<	if (SIM_uses_molecular_cutoffs) then
1090	<	rc = sqrt(rcijsq)
1091	<	else
1092	<	rc = r
927	<	endif
928	<
1088	>	logical, intent(inout) :: do_pot, do_stress
1089	>	integer, intent(in) :: i, j
1090	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1091	>	real ( kind = dp )                :: r, rc
1092	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1093
1094	+	integer :: me_i, me_j, iHash
1095	+
1096		#ifdef IS_MPI
1097	<	me_i = atid_row(i)
1098	<	me_j = atid_col(j)
1097	>	me_i = atid_row(i)
1098	>	me_j = atid_col(j)
1099		#else
1100	<	me_i = atid(i)
1101	<	me_j = atid(j)
1100	>	me_i = atid(i)
1101	>	me_j = atid(j)
1102		#endif
1103	<
1104	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1105	<
1106	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1107	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1108	<
1109	<	endif
1110	<
1111	<	end subroutine do_prepair
1112	<
1113	<
1114	<	subroutine do_preforce(nlocal,pot)
1115	<	integer :: nlocal
1116	<	real( kind = dp ) :: pot
1117	<
1118	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1119	<	call calc_EAM_preforce_Frho(nlocal,pot)
1120	<	endif
1121	<
1122	<
1123	<	end subroutine do_preforce
1124	<
1125	<
1126	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1127	<
1128	<	real (kind = dp), dimension(3) :: q_i
1129	<	real (kind = dp), dimension(3) :: q_j
1130	<	real ( kind = dp ), intent(out) :: r_sq
1131	<	real( kind = dp ) :: d(3), scaled(3)
1132	<	integer i
1133	<
1134	<	d(1:3) = q_j(1:3) - q_i(1:3)
1135	<
1136	<	! Wrap back into periodic box if necessary
1137	<	if ( SIM_uses_PBC ) then
1138	<
1139	<	if( .not.boxIsOrthorhombic ) then
1140	<	! calc the scaled coordinates.
1141	<
1142	<	scaled = matmul(HmatInv, d)
1143	<
1144	<	! wrap the scaled coordinates
1145	<
1146	<	scaled = scaled  - anint(scaled)
1147	<
1148	<
1149	<	! calc the wrapped real coordinates from the wrapped scaled
1150	<	! coordinates
1151	<
1152	<	d = matmul(Hmat,scaled)
1153	<
1154	<	else
1155	<	! calc the scaled coordinates.
1156	<
1157	<	do i = 1, 3
1158	<	scaled(i) = d(i) * HmatInv(i,i)
1159	<
1160	<	! wrap the scaled coordinates
1161	<
1162	<	scaled(i) = scaled(i) - anint(scaled(i))
1163	<
1164	<	! calc the wrapped real coordinates from the wrapped scaled
1165	<	! coordinates
1166	<
1167	<	d(i) = scaled(i)*Hmat(i,i)
1168	<	enddo
1169	<	endif
1170	<
1171	<	endif
1172	<
1173	<	r_sq = dot_product(d,d)
1174	<
1175	<	end subroutine get_interatomic_vector
1176	<
1177	<	subroutine zero_work_arrays()
1012	<
1103	>
1104	>	iHash = InteractionHash(me_i, me_j)
1105	>
1106	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1107	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1108	>	endif
1109	>
1110	>	end subroutine do_prepair
1111	>
1112	>
1113	>	subroutine do_preforce(nlocal,pot)
1114	>	integer :: nlocal
1115	>	real( kind = dp ) :: pot
1116	>
1117	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1118	>	call calc_EAM_preforce_Frho(nlocal,pot)
1119	>	endif
1120	>
1121	>
1122	>	end subroutine do_preforce
1123	>
1124	>
1125	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1126	>
1127	>	real (kind = dp), dimension(3) :: q_i
1128	>	real (kind = dp), dimension(3) :: q_j
1129	>	real ( kind = dp ), intent(out) :: r_sq
1130	>	real( kind = dp ) :: d(3), scaled(3)
1131	>	integer i
1132	>
1133	>	d(1:3) = q_j(1:3) - q_i(1:3)
1134	>
1135	>	! Wrap back into periodic box if necessary
1136	>	if ( SIM_uses_PBC ) then
1137	>
1138	>	if( .not.boxIsOrthorhombic ) then
1139	>	! calc the scaled coordinates.
1140	>
1141	>	scaled = matmul(HmatInv, d)
1142	>
1143	>	! wrap the scaled coordinates
1144	>
1145	>	scaled = scaled  - anint(scaled)
1146	>
1147	>
1148	>	! calc the wrapped real coordinates from the wrapped scaled
1149	>	! coordinates
1150	>
1151	>	d = matmul(Hmat,scaled)
1152	>
1153	>	else
1154	>	! calc the scaled coordinates.
1155	>
1156	>	do i = 1, 3
1157	>	scaled(i) = d(i) * HmatInv(i,i)
1158	>
1159	>	! wrap the scaled coordinates
1160	>
1161	>	scaled(i) = scaled(i) - anint(scaled(i))
1162	>
1163	>	! calc the wrapped real coordinates from the wrapped scaled
1164	>	! coordinates
1165	>
1166	>	d(i) = scaled(i)*Hmat(i,i)
1167	>	enddo
1168	>	endif
1169	>
1170	>	endif
1171	>
1172	>	r_sq = dot_product(d,d)
1173	>
1174	>	end subroutine get_interatomic_vector
1175	>
1176	>	subroutine zero_work_arrays()
1177	>
1178		#ifdef IS_MPI
1014	–
1015	–	q_Row = 0.0_dp
1016	–	q_Col = 0.0_dp
1179
1180	<	q_group_Row = 0.0_dp
1181	<	q_group_Col = 0.0_dp
1182	<
1183	<	u_l_Row = 0.0_dp
1184	<	u_l_Col = 0.0_dp
1185	<
1186	<	A_Row = 0.0_dp
1187	<	A_Col = 0.0_dp
1188	<
1189	<	f_Row = 0.0_dp
1190	<	f_Col = 0.0_dp
1191	<	f_Temp = 0.0_dp
1192	<
1193	<	t_Row = 0.0_dp
1194	<	t_Col = 0.0_dp
1195	<	t_Temp = 0.0_dp
1196	<
1197	<	pot_Row = 0.0_dp
1198	<	pot_Col = 0.0_dp
1199	<	pot_Temp = 0.0_dp
1200	<
1201	<	rf_Row = 0.0_dp
1202	<	rf_Col = 0.0_dp
1203	<	rf_Temp = 0.0_dp
1204	<
1180	>	q_Row = 0.0_dp
1181	>	q_Col = 0.0_dp
1182	>
1183	>	q_group_Row = 0.0_dp
1184	>	q_group_Col = 0.0_dp
1185	>
1186	>	eFrame_Row = 0.0_dp
1187	>	eFrame_Col = 0.0_dp
1188	>
1189	>	A_Row = 0.0_dp
1190	>	A_Col = 0.0_dp
1191	>
1192	>	f_Row = 0.0_dp
1193	>	f_Col = 0.0_dp
1194	>	f_Temp = 0.0_dp
1195	>
1196	>	t_Row = 0.0_dp
1197	>	t_Col = 0.0_dp
1198	>	t_Temp = 0.0_dp
1199	>
1200	>	pot_Row = 0.0_dp
1201	>	pot_Col = 0.0_dp
1202	>	pot_Temp = 0.0_dp
1203	>
1204	>	rf_Row = 0.0_dp
1205	>	rf_Col = 0.0_dp
1206	>	rf_Temp = 0.0_dp
1207	>
1208		#endif
1209	<
1210	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1211	<	call clean_EAM()
1212	<	endif
1213	<
1214	<	rf = 0.0_dp
1215	<	tau_Temp = 0.0_dp
1216	<	virial_Temp = 0.0_dp
1217	<	end subroutine zero_work_arrays
1218	<
1219	<	function skipThisPair(atom1, atom2) result(skip_it)
1220	<	integer, intent(in) :: atom1
1221	<	integer, intent(in), optional :: atom2
1222	<	logical :: skip_it
1223	<	integer :: unique_id_1, unique_id_2
1224	<	integer :: me_i,me_j
1225	<	integer :: i
1226	<
1227	<	skip_it = .false.
1228	<
1229	<	!! there are a number of reasons to skip a pair or a particle
1230	<	!! mostly we do this to exclude atoms who are involved in short
1231	<	!! range interactions (bonds, bends, torsions), but we also need
1232	<	!! to exclude some overcounted interactions that result from
1233	<	!! the parallel decomposition
1234	<
1209	>
1210	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1211	>	call clean_EAM()
1212	>	endif
1213	>
1214	>	rf = 0.0_dp
1215	>	tau_Temp = 0.0_dp
1216	>	virial_Temp = 0.0_dp
1217	>	end subroutine zero_work_arrays
1218	>
1219	>	function skipThisPair(atom1, atom2) result(skip_it)
1220	>	integer, intent(in) :: atom1
1221	>	integer, intent(in), optional :: atom2
1222	>	logical :: skip_it
1223	>	integer :: unique_id_1, unique_id_2
1224	>	integer :: me_i,me_j
1225	>	integer :: i
1226	>
1227	>	skip_it = .false.
1228	>
1229	>	!! there are a number of reasons to skip a pair or a particle
1230	>	!! mostly we do this to exclude atoms who are involved in short
1231	>	!! range interactions (bonds, bends, torsions), but we also need
1232	>	!! to exclude some overcounted interactions that result from
1233	>	!! the parallel decomposition
1234	>
1235		#ifdef IS_MPI
1236	<	!! in MPI, we have to look up the unique IDs for each atom
1237	<	unique_id_1 = AtomRowToGlobal(atom1)
1236	>	!! in MPI, we have to look up the unique IDs for each atom
1237	>	unique_id_1 = AtomRowToGlobal(atom1)
1238		#else
1239	<	!! in the normal loop, the atom numbers are unique
1240	<	unique_id_1 = atom1
1239	>	!! in the normal loop, the atom numbers are unique
1240	>	unique_id_1 = atom1
1241		#endif
1242	<
1243	<	!! We were called with only one atom, so just check the global exclude
1244	<	!! list for this atom
1245	<	if (.not. present(atom2)) then
1246	<	do i = 1, nExcludes_global
1247	<	if (excludesGlobal(i) == unique_id_1) then
1248	<	skip_it = .true.
1249	<	return
1250	<	end if
1251	<	end do
1252	<	return
1253	<	end if
1254	<
1242	>
1243	>	!! We were called with only one atom, so just check the global exclude
1244	>	!! list for this atom
1245	>	if (.not. present(atom2)) then
1246	>	do i = 1, nExcludes_global
1247	>	if (excludesGlobal(i) == unique_id_1) then
1248	>	skip_it = .true.
1249	>	return
1250	>	end if
1251	>	end do
1252	>	return
1253	>	end if
1254	>
1255		#ifdef IS_MPI
1256	<	unique_id_2 = AtomColToGlobal(atom2)
1256	>	unique_id_2 = AtomColToGlobal(atom2)
1257		#else
1258	<	unique_id_2 = atom2
1258	>	unique_id_2 = atom2
1259		#endif
1260	<
1260	>
1261		#ifdef IS_MPI
1262	<	!! this situation should only arise in MPI simulations
1263	<	if (unique_id_1 == unique_id_2) then
1264	<	skip_it = .true.
1265	<	return
1266	<	end if
1267	<
1268	<	!! this prevents us from doing the pair on multiple processors
1269	<	if (unique_id_1 < unique_id_2) then
1270	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1271	<	skip_it = .true.
1272	<	return
1273	<	endif
1274	<	else
1275	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1276	<	skip_it = .true.
1277	<	return
1278	<	endif
1279	<	endif
1262	>	!! this situation should only arise in MPI simulations
1263	>	if (unique_id_1 == unique_id_2) then
1264	>	skip_it = .true.
1265	>	return
1266	>	end if
1267	>
1268	>	!! this prevents us from doing the pair on multiple processors
1269	>	if (unique_id_1 < unique_id_2) then
1270	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1271	>	skip_it = .true.
1272	>	return
1273	>	endif
1274	>	else
1275	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1276	>	skip_it = .true.
1277	>	return
1278	>	endif
1279	>	endif
1280		#endif
1281	<
1282	<	!! the rest of these situations can happen in all simulations:
1283	<	do i = 1, nExcludes_global
1284	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1285	<	(excludesGlobal(i) == unique_id_2)) then
1286	<	skip_it = .true.
1287	<	return
1288	<	endif
1289	<	enddo
1290	<
1291	<	do i = 1, nSkipsForAtom(atom1)
1292	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1293	<	skip_it = .true.
1294	<	return
1295	<	endif
1296	<	end do
1297	<
1298	<	return
1299	<	end function skipThisPair
1300	<
1301	<	function FF_UsesDirectionalAtoms() result(doesit)
1302	<	logical :: doesit
1303	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1304	<	FF_uses_GB .or. FF_uses_RF
1305	<	end function FF_UsesDirectionalAtoms
1306	<
1307	<	function FF_RequiresPrepairCalc() result(doesit)
1308	<	logical :: doesit
1309	<	doesit = FF_uses_EAM
1310	<	end function FF_RequiresPrepairCalc
1311	<
1312	<	function FF_RequiresPostpairCalc() result(doesit)
1313	<	logical :: doesit
1314	<	doesit = FF_uses_RF
1315	<	end function FF_RequiresPostpairCalc
1151	<
1281	>
1282	>	!! the rest of these situations can happen in all simulations:
1283	>	do i = 1, nExcludes_global
1284	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1285	>	(excludesGlobal(i) == unique_id_2)) then
1286	>	skip_it = .true.
1287	>	return
1288	>	endif
1289	>	enddo
1290	>
1291	>	do i = 1, nSkipsForAtom(atom1)
1292	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1293	>	skip_it = .true.
1294	>	return
1295	>	endif
1296	>	end do
1297	>
1298	>	return
1299	>	end function skipThisPair
1300	>
1301	>	function FF_UsesDirectionalAtoms() result(doesit)
1302	>	logical :: doesit
1303	>	doesit = FF_uses_DirectionalAtoms
1304	>	end function FF_UsesDirectionalAtoms
1305	>
1306	>	function FF_RequiresPrepairCalc() result(doesit)
1307	>	logical :: doesit
1308	>	doesit = FF_uses_EAM
1309	>	end function FF_RequiresPrepairCalc
1310	>
1311	>	function FF_RequiresPostpairCalc() result(doesit)
1312	>	logical :: doesit
1313	>	doesit = FF_uses_RF
1314	>	end function FF_RequiresPostpairCalc
1315	>
1316		#ifdef PROFILE
1317	<	function getforcetime() result(totalforcetime)
1318	<	real(kind=dp) :: totalforcetime
1319	<	totalforcetime = forcetime
1320	<	end function getforcetime
1317	>	function getforcetime() result(totalforcetime)
1318	>	real(kind=dp) :: totalforcetime
1319	>	totalforcetime = forcetime
1320	>	end function getforcetime
1321		#endif
1158	–
1159	–	!! This cleans componets of force arrays belonging only to fortran
1322
1323	<	subroutine add_stress_tensor(dpair, fpair)
1162	<
1163	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1164	<
1165	<	! because the d vector is the rj - ri vector, and
1166	<	! because fx, fy, fz are the force on atom i, we need a
1167	<	! negative sign here:
1168	<
1169	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1170	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1171	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1172	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1173	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1174	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1175	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1176	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1177	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1178	<
1179	<	virial_Temp = virial_Temp + &
1180	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1181	<
1182	<	end subroutine add_stress_tensor
1183	<
1184	<	end module doForces
1323	>	!! This cleans componets of force arrays belonging only to fortran
1324
1325	<	!! Interfaces for C programs to module....
1325	>	subroutine add_stress_tensor(dpair, fpair)
1326
1327	<	subroutine initFortranFF(LJMIXPOLICY, use_RF_c, thisStat)
1189	<	use doForces, ONLY: init_FF
1190	<	integer, intent(in) :: LJMIXPOLICY
1191	<	logical, intent(in) :: use_RF_c
1327	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1328
1329	<	integer, intent(out) :: thisStat
1330	<	call init_FF(LJMIXPOLICY, use_RF_c, thisStat)
1329	>	! because the d vector is the rj - ri vector, and
1330	>	! because fx, fy, fz are the force on atom i, we need a
1331	>	! negative sign here:
1332
1333	<	end subroutine initFortranFF
1333	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1334	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1335	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1336	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1337	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1338	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1339	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1340	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1341	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1342
1343	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1344	<	do_pot_c, do_stress_c, error)
1200	<
1201	<	use definitions, ONLY: dp
1202	<	use simulation
1203	<	use doForces, ONLY: do_force_loop
1204	<	!! Position array provided by C, dimensioned by getNlocal
1205	<	real ( kind = dp ), dimension(3, nLocal) :: q
1206	<	!! molecular center-of-mass position array
1207	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1208	<	!! Rotation Matrix for each long range particle in simulation.
1209	<	real( kind = dp), dimension(9, nLocal) :: A
1210	<	!! Unit vectors for dipoles (lab frame)
1211	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1212	<	!! Force array provided by C, dimensioned by getNlocal
1213	<	real ( kind = dp ), dimension(3,nLocal) :: f
1214	<	!! Torsion array provided by C, dimensioned by getNlocal
1215	<	real( kind = dp ), dimension(3,nLocal) :: t
1343	>	virial_Temp = virial_Temp + &
1344	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1345
1346	<	!! Stress Tensor
1347	<	real( kind = dp), dimension(9) :: tau
1348	<	real ( kind = dp ) :: pot
1220	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1221	<	integer :: error
1222	<
1223	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1224	<	do_pot_c, do_stress_c, error)
1225	<
1226	<	end subroutine doForceloop
1346	>	end subroutine add_stress_tensor
1347	>
1348	>	end module doForces

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