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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 1650 by gezelter, Tue Oct 26 22:24:52 2004 UTC vs.
Revision 2274 by gezelter, Wed Aug 17 15:26:42 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 1.5 2004-10-26 22:24:44 gezelter Exp $, $Date: 2004-10-26 22:24:44 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $
48	>	!! @version $Id: doForces.F90,v 1.30 2005-08-17 15:26:37 gezelter Exp $, $Date: 2005-08-17 15:26:37 $, $Name: not supported by cvs2svn $, $Revision: 1.30 $
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
#	Line 32 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
39	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
42	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>
89		logical, save :: FF_uses_DirectionalAtoms
90	<	logical, save :: FF_uses_LennardJones
47	<	logical, save :: FF_uses_Electrostatic
48	<	logical, save :: FF_uses_charges
49	<	logical, save :: FF_uses_dipoles
50	<	logical, save :: FF_uses_sticky
90	>	logical, save :: FF_uses_Dipoles
91		logical, save :: FF_uses_GayBerne
92		logical, save :: FF_uses_EAM
53	–	logical, save :: FF_uses_Shapes
54	–	logical, save :: FF_uses_FLARB
93		logical, save :: FF_uses_RF
94
95		logical, save :: SIM_uses_DirectionalAtoms
58	–	logical, save :: SIM_uses_LennardJones
59	–	logical, save :: SIM_uses_Electrostatics
60	–	logical, save :: SIM_uses_Charges
61	–	logical, save :: SIM_uses_Dipoles
62	–	logical, save :: SIM_uses_Sticky
63	–	logical, save :: SIM_uses_GayBerne
96		logical, save :: SIM_uses_EAM
65	–	logical, save :: SIM_uses_Shapes
66	–	logical, save :: SIM_uses_FLARB
97		logical, save :: SIM_uses_RF
98		logical, save :: SIM_requires_postpair_calc
99		logical, save :: SIM_requires_prepair_calc
100		logical, save :: SIM_uses_PBC
71	–	logical, save :: SIM_uses_molecular_cutoffs
101
73	–	real(kind=dp), save :: rlist, rlistsq
74	–
102		public :: init_FF
103	+	public :: setDefaultCutoffs
104		public :: do_force_loop
105	<	public :: setRlistDF
105	>	public :: createInteractionHash
106	>	public :: createGtypeCutoffMap
107
108		#ifdef PROFILE
109		public :: getforcetime
#	Line 82 | Line 111 | module doForces
111		real :: forceTimeInitial, forceTimeFinal
112		integer :: nLoops
113		#endif
114	+
115	+	!! Variables for cutoff mapping and interaction mapping
116	+	! Bit hash to determine pair-pair interactions.
117	+	integer, dimension(:,:), allocatable :: InteractionHash
118	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
119	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
120	+	integer, dimension(:), allocatable :: groupToGtype
121	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
122	+	type ::gtypeCutoffs
123	+	real(kind=dp) :: rcut
124	+	real(kind=dp) :: rcutsq
125	+	real(kind=dp) :: rlistsq
126	+	end type gtypeCutoffs
127	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
128
129	<	type :: Properties
130	<	logical :: is_Directional   = .false.
131	<	logical :: is_LennardJones  = .false.
89	<	logical :: is_Electrostatic = .false.
90	<	logical :: is_Charge        = .false.
91	<	logical :: is_Dipole        = .false.
92	<	logical :: is_Sticky        = .false.
93	<	logical :: is_GayBerne      = .false.
94	<	logical :: is_EAM           = .false.
95	<	logical :: is_Shape         = .false.
96	<	logical :: is_FLARB         = .false.
97	<	end type Properties
98	<
99	<	type(Properties), dimension(:),allocatable :: PropertyMap
100	<
129	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
130	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
131	>
132		contains
133
134	<	subroutine setRlistDF( this_rlist )
104	<
105	<	real(kind=dp) :: this_rlist
106	<
107	<	rlist = this_rlist
108	<	rlistsq = rlist * rlist
109	<
110	<	haveRlist = .true.
111	<
112	<	end subroutine setRlistDF
113	<
114	<	subroutine createPropertyMap(status)
134	>	subroutine createInteractionHash(status)
135		integer :: nAtypes
136	<	integer :: status
136	>	integer, intent(out) :: status
137		integer :: i
138	<	logical :: thisProperty
139	<	real (kind=DP) :: thisDPproperty
138	>	integer :: j
139	>	integer :: iHash
140	>	!! Test Types
141	>	logical :: i_is_LJ
142	>	logical :: i_is_Elect
143	>	logical :: i_is_Sticky
144	>	logical :: i_is_StickyP
145	>	logical :: i_is_GB
146	>	logical :: i_is_EAM
147	>	logical :: i_is_Shape
148	>	logical :: j_is_LJ
149	>	logical :: j_is_Elect
150	>	logical :: j_is_Sticky
151	>	logical :: j_is_StickyP
152	>	logical :: j_is_GB
153	>	logical :: j_is_EAM
154	>	logical :: j_is_Shape
155	>
156	>	status = 0
157
158	<	status = 0
159	<
158	>	if (.not. associated(atypes)) then
159	>	call handleError("atype", "atypes was not present before call of createInteractionHash!")
160	>	status = -1
161	>	return
162	>	endif
163	>
164		nAtypes = getSize(atypes)
165	<
165	>
166		if (nAtypes == 0) then
167		status = -1
168		return
169		end if
170	<
171	<	if (.not. allocated(PropertyMap)) then
172	<	allocate(PropertyMap(nAtypes))
170	>
171	>	if (.not. allocated(InteractionHash)) then
172	>	allocate(InteractionHash(nAtypes,nAtypes))
173		endif
174
175	+	if (.not. allocated(atypeMaxCutoff)) then
176	+	allocate(atypeMaxCutoff(nAtypes))
177	+	endif
178	+
179		do i = 1, nAtypes
180	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
181	<	PropertyMap(i)%is_Directional = thisProperty
180	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
181	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
182	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
183	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
184	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
185	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
186	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
187
188	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
139	<	PropertyMap(i)%is_LennardJones = thisProperty
140	<
141	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
142	<	PropertyMap(i)%is_Electrostatic = thisProperty
188	>	do j = i, nAtypes
189
190	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
191	<	PropertyMap(i)%is_Charge = thisProperty
146	<
147	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
148	<	PropertyMap(i)%is_Dipole = thisProperty
190	>	iHash = 0
191	>	myRcut = 0.0_dp
192
193	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
194	<	PropertyMap(i)%is_Sticky = thisProperty
193	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
194	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
195	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
196	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
197	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
198	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
199	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
200
201	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
202	<	PropertyMap(i)%is_GayBerne = thisProperty
201	>	if (i_is_LJ .and. j_is_LJ) then
202	>	iHash = ior(iHash, LJ_PAIR)
203	>	endif
204	>
205	>	if (i_is_Elect .and. j_is_Elect) then
206	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
207	>	endif
208	>
209	>	if (i_is_Sticky .and. j_is_Sticky) then
210	>	iHash = ior(iHash, STICKY_PAIR)
211	>	endif
212
213	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
214	<	PropertyMap(i)%is_EAM = thisProperty
213	>	if (i_is_StickyP .and. j_is_StickyP) then
214	>	iHash = ior(iHash, STICKYPOWER_PAIR)
215	>	endif
216
217	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
218	<	PropertyMap(i)%is_Shape = thisProperty
217	>	if (i_is_EAM .and. j_is_EAM) then
218	>	iHash = ior(iHash, EAM_PAIR)
219	>	endif
220
221	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
222	<	PropertyMap(i)%is_FLARB = thisProperty
221	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
222	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
223	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
224	>
225	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
226	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
227	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
228	>
229	>
230	>	InteractionHash(i,j) = iHash
231	>	InteractionHash(j,i) = iHash
232	>
233	>	end do
234	>
235		end do
236
237	<	havePropertyMap = .true.
237	>	haveInteractionHash = .true.
238	>	end subroutine createInteractionHash
239
240	<	end subroutine createPropertyMap
240	>	subroutine createGtypeCutoffMap()
241
242	+	logical :: i_is_LJ
243	+	logical :: i_is_Elect
244	+	logical :: i_is_Sticky
245	+	logical :: i_is_StickyP
246	+	logical :: i_is_GB
247	+	logical :: i_is_EAM
248	+	logical :: i_is_Shape
249	+
250	+	integer :: myStatus, nAtypes
251	+	real(kind=dp):: thisSigma, bigSigma
252	+
253	+	stat = 0
254	+	if (.not. haveInteractionHash) then
255	+	call createInteractionHash(myStatus)
256	+	if (myStatus .ne. 0) then
257	+	write(default_error, *) 'createInteractionHash failed in doForces!'
258	+	stat = -1
259	+	return
260	+	endif
261	+	endif
262	+
263	+	nAtypes = getSize(atypes)
264	+
265	+	do i = 1, nAtypes
266	+	if (SimHasAtype(i)) then
267	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
268	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
269	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
270	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
271	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
272	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
273	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
274	+
275	+	if (i_is_LJ) then
276	+	thisRcut = getSigma(i) * 2.5_dp
277	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
278	+	endif
279	+	if (i_is_Elect) then
280	+	thisRcut = defaultRcut
281	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
282	+	endif
283	+	if (i_is_Sticky) then
284	+	thisRcut = getStickyCut(i)
285	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
286	+	endif
287	+	if (i_is_StickyPower) then
288	+	thisRcut = getStickyPowerCut(i)
289	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
290	+	endif
291	+	if (i_is_GayBerne) then
292	+	thisRcut = getGayBerneCut(i)
293	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
294	+	endif
295	+	if (i_is_EAM) then
296	+	thisRcut = getEAMCut(i)
297	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
298	+	endif
299	+	if (i_is_Shape) then
300	+	thisRcut = getShapeCut(i)
301	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
302	+	endif
303	+
304	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
305	+	biggestAtypeCutoff = atypeMaxCutoff(i)
306	+	endif
307	+	endif
308	+	enddo
309	+
310	+	istart = 1
311	+	#ifdef IS_MPI
312	+	iend = nGroupsInRow
313	+	#else
314	+	iend = nGroups
315	+	#endif
316	+	outer: do i = istart, iend
317	+
318	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
319	+
320	+	#ifdef IS_MPI
321	+	jstart = 1
322	+	jend = nGroupsInCol
323	+	#else
324	+	jstart = i+1
325	+	jend = nGroups
326	+	#endif
327	+
328	+
329	+
330	+
331	+
332	+
333	+
334	+	haveGtypeCutoffMap = .true.
335	+	end subroutine createGtypeCutoffMap
336	+
337	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
338	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
339	+	integer, intent(in) :: cutPolicy
340	+
341	+	defaultRcut = defRcut
342	+	defaultRsw = defRsw
343	+	defaultRlist = defRlist
344	+	cutoffPolicy = cutPolicy
345	+	end subroutine setDefaultCutoffs
346	+
347	+	subroutine setCutoffPolicy(cutPolicy)
348	+
349	+	integer, intent(in) :: cutPolicy
350	+	cutoffPolicy = cutPolicy
351	+	call createGtypeCutoffMap()
352	+
353	+	end subroutine setDefaultCutoffs
354	+
355	+
356		subroutine setSimVariables()
357		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
172	–	SIM_uses_LennardJones = SimUsesLennardJones()
173	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
174	–	SIM_uses_Charges = SimUsesCharges()
175	–	SIM_uses_Dipoles = SimUsesDipoles()
176	–	SIM_uses_Sticky = SimUsesSticky()
177	–	SIM_uses_GayBerne = SimUsesGayBerne()
358		SIM_uses_EAM = SimUsesEAM()
179	–	SIM_uses_Shapes = SimUsesShapes()
180	–	SIM_uses_FLARB = SimUsesFLARB()
359		SIM_uses_RF = SimUsesRF()
360		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
361		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 194 | Line 372 | contains
372		integer :: myStatus
373
374		error = 0
197	–
198	–	if (.not. havePropertyMap) then
375
376	<	myStatus = 0
376	>	if (.not. haveInteractionHash) then
377	>	myStatus = 0
378	>	call createInteractionHash(myStatus)
379	>	if (myStatus .ne. 0) then
380	>	write(default_error, *) 'createInteractionHash failed in doForces!'
381	>	error = -1
382	>	return
383	>	endif
384	>	endif
385
386	<	call createPropertyMap(myStatus)
387	<
386	>	if (.not. haveGtypeCutoffMap) then
387	>	myStatus = 0
388	>	call createGtypeCutoffMap(myStatus)
389		if (myStatus .ne. 0) then
390	<	write(default_error, *) 'createPropertyMap failed in doForces!'
390	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
391		error = -1
392		return
393		endif
#	Line 239 | Line 424 | contains
424		#endif
425		return
426		end subroutine doReadyCheck
242	–
427
428	+
429		subroutine init_FF(use_RF_c, thisStat)
430
431		logical, intent(in) :: use_RF_c
#	Line 255 | Line 440 | contains
440
441		!! Fortran's version of a cast:
442		FF_uses_RF = use_RF_c
443	<
443	>
444		!! init_FF is called *after* all of the atom types have been
445		!! defined in atype_module using the new_atype subroutine.
446		!!
447		!! this will scan through the known atypes and figure out what
448		!! interactions are used by the force field.
449	<
449	>
450		FF_uses_DirectionalAtoms = .false.
266	–	FF_uses_LennardJones = .false.
267	–	FF_uses_Electrostatic = .false.
268	–	FF_uses_Charges = .false.
451		FF_uses_Dipoles = .false.
270	–	FF_uses_Sticky = .false.
452		FF_uses_GayBerne = .false.
453		FF_uses_EAM = .false.
454	<	FF_uses_Shapes = .false.
274	<	FF_uses_FLARB = .false.
275	<
454	>
455		call getMatchingElementList(atypes, "is_Directional", .true., &
456		nMatches, MatchList)
457		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
458
280	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
281	–	nMatches, MatchList)
282	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
283	–
284	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
285	–	nMatches, MatchList)
286	–	if (nMatches .gt. 0) then
287	–	FF_uses_Electrostatic = .true.
288	–	endif
289	–
290	–	call getMatchingElementList(atypes, "is_Charge", .true., &
291	–	nMatches, MatchList)
292	–	if (nMatches .gt. 0) then
293	–	FF_uses_charges = .true.
294	–	FF_uses_electrostatic = .true.
295	–	endif
296	–
459		call getMatchingElementList(atypes, "is_Dipole", .true., &
460		nMatches, MatchList)
461	<	if (nMatches .gt. 0) then
300	<	FF_uses_dipoles = .true.
301	<	FF_uses_electrostatic = .true.
302	<	FF_uses_DirectionalAtoms = .true.
303	<	endif
461	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
462
305	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
306	–	MatchList)
307	–	if (nMatches .gt. 0) then
308	–	FF_uses_Sticky = .true.
309	–	FF_uses_DirectionalAtoms = .true.
310	–	endif
311	–
463		call getMatchingElementList(atypes, "is_GayBerne", .true., &
464		nMatches, MatchList)
465	<	if (nMatches .gt. 0) then
466	<	FF_uses_GayBerne = .true.
316	<	FF_uses_DirectionalAtoms = .true.
317	<	endif
318	<
465	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
466	>
467		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
468		if (nMatches .gt. 0) FF_uses_EAM = .true.
321	–
322	–	call getMatchingElementList(atypes, "is_Shape", .true., &
323	–	nMatches, MatchList)
324	–	if (nMatches .gt. 0) then
325	–	FF_uses_Shapes = .true.
326	–	FF_uses_DirectionalAtoms = .true.
327	–	endif
469
329	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
330	–	nMatches, MatchList)
331	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
470
333	–	!! Assume sanity (for the sake of argument)
471		haveSaneForceField = .true.
472	<
472	>
473		!! check to make sure the FF_uses_RF setting makes sense
474	<
475	<	if (FF_uses_dipoles) then
474	>
475	>	if (FF_uses_Dipoles) then
476		if (FF_uses_RF) then
477		dielect = getDielect()
478		call initialize_rf(dielect)
#	Line 347 | Line 484 | contains
484		haveSaneForceField = .false.
485		return
486		endif
350	–	endif
351	–
352	–	if (FF_uses_sticky) then
353	–	call check_sticky_FF(my_status)
354	–	if (my_status /= 0) then
355	–	thisStat = -1
356	–	haveSaneForceField = .false.
357	–	return
358	–	end if
487		endif
488
489		if (FF_uses_EAM) then
490	<	call init_EAM_FF(my_status)
490	>	call init_EAM_FF(my_status)
491		if (my_status /= 0) then
492		write(default_error, *) "init_EAM_FF returned a bad status"
493		thisStat = -1
#	Line 377 | Line 505 | contains
505		endif
506		endif
507
380	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
381	–	endif
382	–
508		if (.not. haveNeighborList) then
509		!! Create neighbor lists
510		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 514 | contains
514		return
515		endif
516		haveNeighborList = .true.
517	<	endif
518	<
517	>	endif
518	>
519		end subroutine init_FF
395	–
520
521	+
522		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
523		!------------------------------------------------------------->
524	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
524	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
525		do_pot_c, do_stress_c, error)
526		!! Position array provided by C, dimensioned by getNlocal
527		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 530 | contains
530		!! Rotation Matrix for each long range particle in simulation.
531		real( kind = dp), dimension(9, nLocal) :: A
532		!! Unit vectors for dipoles (lab frame)
533	<	real( kind = dp ), dimension(3,nLocal) :: u_l
533	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
534		!! Force array provided by C, dimensioned by getNlocal
535		real ( kind = dp ), dimension(3,nLocal) :: f
536		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 443 | Line 568 | contains
568		integer :: localError
569		integer :: propPack_i, propPack_j
570		integer :: loopStart, loopEnd, loop
571	<
571	>	integer :: iHash
572		real(kind=dp) :: listSkin = 1.0
573	<
573	>
574		!! initialize local variables
575	<
575	>
576		#ifdef IS_MPI
577		pot_local = 0.0_dp
578		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 582 | contains
582		#else
583		natoms = nlocal
584		#endif
585	<
585	>
586		call doReadyCheck(localError)
587		if ( localError .ne. 0 ) then
588		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 590 | contains
590		return
591		end if
592		call zero_work_arrays()
593	<
593	>
594		do_pot = do_pot_c
595		do_stress = do_stress_c
596	<
596	>
597		! Gather all information needed by all force loops:
598	<
598	>
599		#ifdef IS_MPI
600	<
600	>
601		call gather(q, q_Row, plan_atom_row_3d)
602		call gather(q, q_Col, plan_atom_col_3d)
603
604		call gather(q_group, q_group_Row, plan_group_row_3d)
605		call gather(q_group, q_group_Col, plan_group_col_3d)
606	<
606	>
607		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
608	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
609	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
610	<
608	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
609	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
610	>
611		call gather(A, A_Row, plan_atom_row_rotation)
612		call gather(A, A_Col, plan_atom_col_rotation)
613		endif
614	<
614	>
615		#endif
616	<
616	>
617		!! Begin force loop timing:
618		#ifdef PROFILE
619		call cpu_time(forceTimeInitial)
620		nloops = nloops + 1
621		#endif
622	<
622	>
623		loopEnd = PAIR_LOOP
624		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
625		loopStart = PREPAIR_LOOP
#	Line 509 | Line 634 | contains
634		if (loop .eq. loopStart) then
635		#ifdef IS_MPI
636		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
637	<	update_nlist)
637	>	update_nlist)
638		#else
639		call checkNeighborList(nGroups, q_group, listSkin, &
640	<	update_nlist)
640	>	update_nlist)
641		#endif
642		endif
643	<
643	>
644		if (update_nlist) then
645		!! save current configuration and construct neighbor list
646		#ifdef IS_MPI
#	Line 526 | Line 651 | contains
651		neighborListSize = size(list)
652		nlist = 0
653		endif
654	<
654	>
655		istart = 1
656		#ifdef IS_MPI
657		iend = nGroupsInRow
#	Line 536 | Line 661 | contains
661		outer: do i = istart, iend
662
663		if (update_nlist) point(i) = nlist + 1
664	<
664	>
665		n_in_i = groupStartRow(i+1) - groupStartRow(i)
666	<
666	>
667		if (update_nlist) then
668		#ifdef IS_MPI
669		jstart = 1
#	Line 553 | Line 678 | contains
678		! make sure group i has neighbors
679		if (jstart .gt. jend) cycle outer
680		endif
681	<
681	>
682		do jnab = jstart, jend
683		if (update_nlist) then
684		j = jnab
#	Line 562 | Line 687 | contains
687		endif
688
689		#ifdef IS_MPI
690	+	me_j = atid_col(j)
691		call get_interatomic_vector(q_group_Row(:,i), &
692		q_group_Col(:,j), d_grp, rgrpsq)
693		#else
694	+	me_j = atid(j)
695		call get_interatomic_vector(q_group(:,i), &
696		q_group(:,j), d_grp, rgrpsq)
697		#endif
698
699	<	if (rgrpsq < rlistsq) then
699	>	if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
700		if (update_nlist) then
701		nlist = nlist + 1
702	<
702	>
703		if (nlist > neighborListSize) then
704		#ifdef IS_MPI
705		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 713 | contains
713		end if
714		neighborListSize = size(list)
715		endif
716	<
716	>
717		list(nlist) = j
718		endif
719	<
719	>
720		if (loop .eq. PAIR_LOOP) then
721		vij = 0.0d0
722		fij(1:3) = 0.0d0
723		endif
724	<
724	>
725		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
726		in_switching_region)
727	<
727	>
728		n_in_j = groupStartCol(j+1) - groupStartCol(j)
729	<
729	>
730		do ia = groupStartRow(i), groupStartRow(i+1)-1
731	<
731	>
732		atom1 = groupListRow(ia)
733	<
733	>
734		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
735	<
735	>
736		atom2 = groupListCol(jb)
737	<
737	>
738		if (skipThisPair(atom1, atom2)) cycle inner
739
740		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 627 | Line 754 | contains
754		#ifdef IS_MPI
755		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
756		rgrpsq, d_grp, do_pot, do_stress, &
757	<	u_l, A, f, t, pot_local)
757	>	eFrame, A, f, t, pot_local)
758		#else
759		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
760		rgrpsq, d_grp, do_pot, do_stress, &
761	<	u_l, A, f, t, pot)
761	>	eFrame, A, f, t, pot)
762		#endif
763		else
764		#ifdef IS_MPI
765		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
766		do_pot, &
767	<	u_l, A, f, t, pot_local, vpair, fpair)
767	>	eFrame, A, f, t, pot_local, vpair, fpair)
768		#else
769		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
770		do_pot,  &
771	<	u_l, A, f, t, pot, vpair, fpair)
771	>	eFrame, A, f, t, pot, vpair, fpair)
772		#endif
773
774		vij = vij + vpair
#	Line 649 | Line 776 | contains
776		endif
777		enddo inner
778		enddo
779	<
779	>
780		if (loop .eq. PAIR_LOOP) then
781		if (in_switching_region) then
782		swderiv = vij*dswdr/rgrp
783		fij(1) = fij(1) + swderiv*d_grp(1)
784		fij(2) = fij(2) + swderiv*d_grp(2)
785		fij(3) = fij(3) + swderiv*d_grp(3)
786	<
786	>
787		do ia=groupStartRow(i), groupStartRow(i+1)-1
788		atom1=groupListRow(ia)
789		mf = mfactRow(atom1)
#	Line 670 | Line 797 | contains
797		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
798		#endif
799		enddo
800	<
800	>
801		do jb=groupStartCol(j), groupStartCol(j+1)-1
802		atom2=groupListCol(jb)
803		mf = mfactCol(atom2)
#	Line 685 | Line 812 | contains
812		#endif
813		enddo
814		endif
815	<
815	>
816		if (do_stress) call add_stress_tensor(d_grp, fij)
817		endif
818		end if
819		enddo
820		enddo outer
821	<
821	>
822		if (update_nlist) then
823		#ifdef IS_MPI
824		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 832 | contains
832		update_nlist = .false.
833		endif
834		endif
835	<
835	>
836		if (loop .eq. PREPAIR_LOOP) then
837		call do_preforce(nlocal, pot)
838		endif
839	<
839	>
840		enddo
841	<
841	>
842		!! Do timing
843		#ifdef PROFILE
844		call cpu_time(forceTimeFinal)
845		forceTime = forceTime + forceTimeFinal - forceTimeInitial
846		#endif
847	<
847	>
848		#ifdef IS_MPI
849		!!distribute forces
850	<
850	>
851		f_temp = 0.0_dp
852		call scatter(f_Row,f_temp,plan_atom_row_3d)
853		do i = 1,nlocal
854		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
855		end do
856	<
856	>
857		f_temp = 0.0_dp
858		call scatter(f_Col,f_temp,plan_atom_col_3d)
859		do i = 1,nlocal
860		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
861		end do
862	<
862	>
863		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
864		t_temp = 0.0_dp
865		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 868 | contains
868		end do
869		t_temp = 0.0_dp
870		call scatter(t_Col,t_temp,plan_atom_col_3d)
871	<
871	>
872		do i = 1,nlocal
873		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
874		end do
875		endif
876	<
876	>
877		if (do_pot) then
878		! scatter/gather pot_row into the members of my column
879		call scatter(pot_Row, pot_Temp, plan_atom_row)
880	<
880	>
881		! scatter/gather pot_local into all other procs
882		! add resultant to get total pot
883		do i = 1, nlocal
884		pot_local = pot_local + pot_Temp(i)
885		enddo
886	<
886	>
887		pot_Temp = 0.0_DP
888	<
888	>
889		call scatter(pot_Col, pot_Temp, plan_atom_col)
890		do i = 1, nlocal
891		pot_local = pot_local + pot_Temp(i)
892		enddo
893	<
893	>
894		endif
895		#endif
896	<
896	>
897		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
898	<
898	>
899		if (FF_uses_RF .and. SIM_uses_RF) then
900	<
900	>
901		#ifdef IS_MPI
902		call scatter(rf_Row,rf,plan_atom_row_3d)
903		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 778 | Line 905 | contains
905		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
906		end do
907		#endif
908	<
908	>
909		do i = 1, nLocal
910	<
910	>
911		rfpot = 0.0_DP
912		#ifdef IS_MPI
913		me_i = atid_row(i)
914		#else
915		me_i = atid(i)
916		#endif
917	+	iHash = InteractionHash(me_i,me_j)
918
919	<	if (PropertyMap(me_i)%is_Dipole) then
920	<
919	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
920	>
921		mu_i = getDipoleMoment(me_i)
922	<
922	>
923		!! The reaction field needs to include a self contribution
924		!! to the field:
925	<	call accumulate_self_rf(i, mu_i, u_l)
925	>	call accumulate_self_rf(i, mu_i, eFrame)
926		!! Get the reaction field contribution to the
927		!! potential and torques:
928	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
928	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
929		#ifdef IS_MPI
930		pot_local = pot_local + rfpot
931		#else
932		pot = pot + rfpot
933	<
933	>
934		#endif
935	<	endif
935	>	endif
936		enddo
937		endif
938		endif
939	<
940	<
939	>
940	>
941		#ifdef IS_MPI
942	<
942	>
943		if (do_pot) then
944		pot = pot + pot_local
945		!! we assume the c code will do the allreduce to get the total potential
946		!! we could do it right here if we needed to...
947		endif
948	<
948	>
949		if (do_stress) then
950		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
951		mpi_comm_world,mpi_err)
952		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
953		mpi_comm_world,mpi_err)
954		endif
955	<
955	>
956		#else
957	<
957	>
958		if (do_stress) then
959		tau = tau_Temp
960		virial = virial_Temp
961		endif
962	<
962	>
963		#endif
964	<
964	>
965		end subroutine do_force_loop
966	<
966	>
967		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
968	<	u_l, A, f, t, pot, vpair, fpair)
968	>	eFrame, A, f, t, pot, vpair, fpair)
969
970		real( kind = dp ) :: pot, vpair, sw
971		real( kind = dp ), dimension(3) :: fpair
972		real( kind = dp ), dimension(nLocal)   :: mfact
973	<	real( kind = dp ), dimension(3,nLocal) :: u_l
973	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
974		real( kind = dp ), dimension(9,nLocal) :: A
975		real( kind = dp ), dimension(3,nLocal) :: f
976		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 852 | Line 980 | contains
980		real ( kind = dp ), intent(inout) :: rijsq
981		real ( kind = dp )                :: r
982		real ( kind = dp ), intent(inout) :: d(3)
983	+	real ( kind = dp ) :: ebalance
984		integer :: me_i, me_j
985
986	+	integer :: iHash
987	+
988		r = sqrt(rijsq)
989		vpair = 0.0d0
990		fpair(1:3) = 0.0d0
#	Line 865 | Line 996 | contains
996		me_i = atid(i)
997		me_j = atid(j)
998		#endif
999	<
1000	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1001	<
1002	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
1003	<	PropertyMap(me_j)%is_LennardJones ) then
873	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
874	<	endif
875	<
999	>
1000	>	iHash = InteractionHash(me_i, me_j)
1001	>
1002	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1003	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1004		endif
877	–
878	–	if (FF_uses_charges .and. SIM_uses_charges) then
879	–
880	–	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
881	–	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
882	–	pot, f, do_pot)
883	–	endif
884	–
885	–	endif
886	–
887	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
888	–
889	–	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
890	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
891	–	pot, u_l, f, t, do_pot)
892	–	if (FF_uses_RF .and. SIM_uses_RF) then
893	–	call accumulate_rf(i, j, r, u_l, sw)
894	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
895	–	endif
896	–	endif
1005
1006	<	endif
1006	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1007	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1008	>	pot, eFrame, f, t, do_pot)
1009
1010	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1010	>	if (FF_uses_RF .and. SIM_uses_RF) then
1011
1012	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1013	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1014	<	pot, A, f, t, do_pot)
1012	>	! CHECK ME (RF needs to know about all electrostatic types)
1013	>	call accumulate_rf(i, j, r, eFrame, sw)
1014	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1015		endif
1016	<
1016	>
1017		endif
1018
1019	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1020	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1021	+	pot, A, f, t, do_pot)
1022	+	endif
1023
1024	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1025	<
1026	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
913	<	PropertyMap(me_j)%is_GayBerne) then
914	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
915	<	pot, u_l, f, t, do_pot)
916	<	endif
917	<
1024	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1025	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1026	>	pot, A, f, t, do_pot)
1027		endif
1028	+
1029	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1030	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1031	+	pot, A, f, t, do_pot)
1032	+	endif
1033
1034	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1035	<
1036	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
923	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
924	<	do_pot)
925	<	endif
926	<
1034	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1035	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1036	>	!           pot, A, f, t, do_pot)
1037		endif
1038
1039	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1040	<
1041	<	if ( PropertyMap(me_i)%is_Shape .and. &
932	<	PropertyMap(me_j)%is_Shape ) then
933	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
934	<	pot, A, f, t, do_pot)
935	<	endif
936	<
1039	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1040	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1041	>	do_pot)
1042		endif
1043	+
1044	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1045	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1046	+	pot, A, f, t, do_pot)
1047	+	endif
1048	+
1049	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1050	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1051	+	pot, A, f, t, do_pot)
1052	+	endif
1053
1054		end subroutine do_pair
1055
1056		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1057	<	do_pot, do_stress, u_l, A, f, t, pot)
1057	>	do_pot, do_stress, eFrame, A, f, t, pot)
1058
1059	<	real( kind = dp ) :: pot, sw
1060	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1061	<	real (kind=dp), dimension(9,nLocal) :: A
1062	<	real (kind=dp), dimension(3,nLocal) :: f
1063	<	real (kind=dp), dimension(3,nLocal) :: t
949	<
950	<	logical, intent(inout) :: do_pot, do_stress
951	<	integer, intent(in) :: i, j
952	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
953	<	real ( kind = dp )                :: r, rc
954	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
955	<
956	<	logical :: is_EAM_i, is_EAM_j
957	<
958	<	integer :: me_i, me_j
959	<
1059	>	real( kind = dp ) :: pot, sw
1060	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1061	>	real (kind=dp), dimension(9,nLocal) :: A
1062	>	real (kind=dp), dimension(3,nLocal) :: f
1063	>	real (kind=dp), dimension(3,nLocal) :: t
1064
1065	<	r = sqrt(rijsq)
1066	<	if (SIM_uses_molecular_cutoffs) then
1067	<	rc = sqrt(rcijsq)
1068	<	else
1069	<	rc = r
966	<	endif
967	<
1065	>	logical, intent(inout) :: do_pot, do_stress
1066	>	integer, intent(in) :: i, j
1067	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1068	>	real ( kind = dp )                :: r, rc
1069	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1070
1071	+	integer :: me_i, me_j, iHash
1072	+
1073		#ifdef IS_MPI
1074	<	me_i = atid_row(i)
1075	<	me_j = atid_col(j)
1074	>	me_i = atid_row(i)
1075	>	me_j = atid_col(j)
1076		#else
1077	<	me_i = atid(i)
1078	<	me_j = atid(j)
1077	>	me_i = atid(i)
1078	>	me_j = atid(j)
1079		#endif
1080	<
1081	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1082	<
1083	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1084	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1085	<
1086	<	endif
1087	<
1088	<	end subroutine do_prepair
1089	<
1090	<
1091	<	subroutine do_preforce(nlocal,pot)
1092	<	integer :: nlocal
1093	<	real( kind = dp ) :: pot
1094	<
1095	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1096	<	call calc_EAM_preforce_Frho(nlocal,pot)
1097	<	endif
1098	<
1099	<
1100	<	end subroutine do_preforce
1101	<
1102	<
1103	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1104	<
1105	<	real (kind = dp), dimension(3) :: q_i
1106	<	real (kind = dp), dimension(3) :: q_j
1107	<	real ( kind = dp ), intent(out) :: r_sq
1108	<	real( kind = dp ) :: d(3), scaled(3)
1109	<	integer i
1110	<
1111	<	d(1:3) = q_j(1:3) - q_i(1:3)
1112	<
1113	<	! Wrap back into periodic box if necessary
1114	<	if ( SIM_uses_PBC ) then
1115	<
1116	<	if( .not.boxIsOrthorhombic ) then
1117	<	! calc the scaled coordinates.
1118	<
1119	<	scaled = matmul(HmatInv, d)
1120	<
1121	<	! wrap the scaled coordinates
1122	<
1123	<	scaled = scaled  - anint(scaled)
1124	<
1125	<
1126	<	! calc the wrapped real coordinates from the wrapped scaled
1127	<	! coordinates
1128	<
1129	<	d = matmul(Hmat,scaled)
1130	<
1131	<	else
1132	<	! calc the scaled coordinates.
1133	<
1134	<	do i = 1, 3
1135	<	scaled(i) = d(i) * HmatInv(i,i)
1136	<
1137	<	! wrap the scaled coordinates
1138	<
1139	<	scaled(i) = scaled(i) - anint(scaled(i))
1140	<
1141	<	! calc the wrapped real coordinates from the wrapped scaled
1142	<	! coordinates
1143	<
1144	<	d(i) = scaled(i)*Hmat(i,i)
1145	<	enddo
1146	<	endif
1147	<
1148	<	endif
1149	<
1150	<	r_sq = dot_product(d,d)
1151	<
1152	<	end subroutine get_interatomic_vector
1153	<
1154	<	subroutine zero_work_arrays()
1051	<
1080	>
1081	>	iHash = InteractionHash(me_i, me_j)
1082	>
1083	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1084	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1085	>	endif
1086	>
1087	>	end subroutine do_prepair
1088	>
1089	>
1090	>	subroutine do_preforce(nlocal,pot)
1091	>	integer :: nlocal
1092	>	real( kind = dp ) :: pot
1093	>
1094	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1095	>	call calc_EAM_preforce_Frho(nlocal,pot)
1096	>	endif
1097	>
1098	>
1099	>	end subroutine do_preforce
1100	>
1101	>
1102	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1103	>
1104	>	real (kind = dp), dimension(3) :: q_i
1105	>	real (kind = dp), dimension(3) :: q_j
1106	>	real ( kind = dp ), intent(out) :: r_sq
1107	>	real( kind = dp ) :: d(3), scaled(3)
1108	>	integer i
1109	>
1110	>	d(1:3) = q_j(1:3) - q_i(1:3)
1111	>
1112	>	! Wrap back into periodic box if necessary
1113	>	if ( SIM_uses_PBC ) then
1114	>
1115	>	if( .not.boxIsOrthorhombic ) then
1116	>	! calc the scaled coordinates.
1117	>
1118	>	scaled = matmul(HmatInv, d)
1119	>
1120	>	! wrap the scaled coordinates
1121	>
1122	>	scaled = scaled  - anint(scaled)
1123	>
1124	>
1125	>	! calc the wrapped real coordinates from the wrapped scaled
1126	>	! coordinates
1127	>
1128	>	d = matmul(Hmat,scaled)
1129	>
1130	>	else
1131	>	! calc the scaled coordinates.
1132	>
1133	>	do i = 1, 3
1134	>	scaled(i) = d(i) * HmatInv(i,i)
1135	>
1136	>	! wrap the scaled coordinates
1137	>
1138	>	scaled(i) = scaled(i) - anint(scaled(i))
1139	>
1140	>	! calc the wrapped real coordinates from the wrapped scaled
1141	>	! coordinates
1142	>
1143	>	d(i) = scaled(i)*Hmat(i,i)
1144	>	enddo
1145	>	endif
1146	>
1147	>	endif
1148	>
1149	>	r_sq = dot_product(d,d)
1150	>
1151	>	end subroutine get_interatomic_vector
1152	>
1153	>	subroutine zero_work_arrays()
1154	>
1155		#ifdef IS_MPI
1053	–
1054	–	q_Row = 0.0_dp
1055	–	q_Col = 0.0_dp
1156
1157	<	q_group_Row = 0.0_dp
1158	<	q_group_Col = 0.0_dp
1159	<
1160	<	u_l_Row = 0.0_dp
1161	<	u_l_Col = 0.0_dp
1162	<
1163	<	A_Row = 0.0_dp
1164	<	A_Col = 0.0_dp
1165	<
1166	<	f_Row = 0.0_dp
1167	<	f_Col = 0.0_dp
1168	<	f_Temp = 0.0_dp
1169	<
1170	<	t_Row = 0.0_dp
1171	<	t_Col = 0.0_dp
1172	<	t_Temp = 0.0_dp
1173	<
1174	<	pot_Row = 0.0_dp
1175	<	pot_Col = 0.0_dp
1176	<	pot_Temp = 0.0_dp
1177	<
1178	<	rf_Row = 0.0_dp
1179	<	rf_Col = 0.0_dp
1180	<	rf_Temp = 0.0_dp
1181	<
1157	>	q_Row = 0.0_dp
1158	>	q_Col = 0.0_dp
1159	>
1160	>	q_group_Row = 0.0_dp
1161	>	q_group_Col = 0.0_dp
1162	>
1163	>	eFrame_Row = 0.0_dp
1164	>	eFrame_Col = 0.0_dp
1165	>
1166	>	A_Row = 0.0_dp
1167	>	A_Col = 0.0_dp
1168	>
1169	>	f_Row = 0.0_dp
1170	>	f_Col = 0.0_dp
1171	>	f_Temp = 0.0_dp
1172	>
1173	>	t_Row = 0.0_dp
1174	>	t_Col = 0.0_dp
1175	>	t_Temp = 0.0_dp
1176	>
1177	>	pot_Row = 0.0_dp
1178	>	pot_Col = 0.0_dp
1179	>	pot_Temp = 0.0_dp
1180	>
1181	>	rf_Row = 0.0_dp
1182	>	rf_Col = 0.0_dp
1183	>	rf_Temp = 0.0_dp
1184	>
1185		#endif
1186	<
1187	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1188	<	call clean_EAM()
1189	<	endif
1190	<
1191	<	rf = 0.0_dp
1192	<	tau_Temp = 0.0_dp
1193	<	virial_Temp = 0.0_dp
1194	<	end subroutine zero_work_arrays
1195	<
1196	<	function skipThisPair(atom1, atom2) result(skip_it)
1197	<	integer, intent(in) :: atom1
1198	<	integer, intent(in), optional :: atom2
1199	<	logical :: skip_it
1200	<	integer :: unique_id_1, unique_id_2
1201	<	integer :: me_i,me_j
1202	<	integer :: i
1203	<
1204	<	skip_it = .false.
1205	<
1206	<	!! there are a number of reasons to skip a pair or a particle
1207	<	!! mostly we do this to exclude atoms who are involved in short
1208	<	!! range interactions (bonds, bends, torsions), but we also need
1209	<	!! to exclude some overcounted interactions that result from
1210	<	!! the parallel decomposition
1211	<
1186	>
1187	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1188	>	call clean_EAM()
1189	>	endif
1190	>
1191	>	rf = 0.0_dp
1192	>	tau_Temp = 0.0_dp
1193	>	virial_Temp = 0.0_dp
1194	>	end subroutine zero_work_arrays
1195	>
1196	>	function skipThisPair(atom1, atom2) result(skip_it)
1197	>	integer, intent(in) :: atom1
1198	>	integer, intent(in), optional :: atom2
1199	>	logical :: skip_it
1200	>	integer :: unique_id_1, unique_id_2
1201	>	integer :: me_i,me_j
1202	>	integer :: i
1203	>
1204	>	skip_it = .false.
1205	>
1206	>	!! there are a number of reasons to skip a pair or a particle
1207	>	!! mostly we do this to exclude atoms who are involved in short
1208	>	!! range interactions (bonds, bends, torsions), but we also need
1209	>	!! to exclude some overcounted interactions that result from
1210	>	!! the parallel decomposition
1211	>
1212		#ifdef IS_MPI
1213	<	!! in MPI, we have to look up the unique IDs for each atom
1214	<	unique_id_1 = AtomRowToGlobal(atom1)
1213	>	!! in MPI, we have to look up the unique IDs for each atom
1214	>	unique_id_1 = AtomRowToGlobal(atom1)
1215		#else
1216	<	!! in the normal loop, the atom numbers are unique
1217	<	unique_id_1 = atom1
1216	>	!! in the normal loop, the atom numbers are unique
1217	>	unique_id_1 = atom1
1218		#endif
1219	<
1220	<	!! We were called with only one atom, so just check the global exclude
1221	<	!! list for this atom
1222	<	if (.not. present(atom2)) then
1223	<	do i = 1, nExcludes_global
1224	<	if (excludesGlobal(i) == unique_id_1) then
1225	<	skip_it = .true.
1226	<	return
1227	<	end if
1228	<	end do
1229	<	return
1230	<	end if
1231	<
1219	>
1220	>	!! We were called with only one atom, so just check the global exclude
1221	>	!! list for this atom
1222	>	if (.not. present(atom2)) then
1223	>	do i = 1, nExcludes_global
1224	>	if (excludesGlobal(i) == unique_id_1) then
1225	>	skip_it = .true.
1226	>	return
1227	>	end if
1228	>	end do
1229	>	return
1230	>	end if
1231	>
1232		#ifdef IS_MPI
1233	<	unique_id_2 = AtomColToGlobal(atom2)
1233	>	unique_id_2 = AtomColToGlobal(atom2)
1234		#else
1235	<	unique_id_2 = atom2
1235	>	unique_id_2 = atom2
1236		#endif
1237	<
1237	>
1238		#ifdef IS_MPI
1239	<	!! this situation should only arise in MPI simulations
1240	<	if (unique_id_1 == unique_id_2) then
1241	<	skip_it = .true.
1242	<	return
1243	<	end if
1244	<
1245	<	!! this prevents us from doing the pair on multiple processors
1246	<	if (unique_id_1 < unique_id_2) then
1247	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1248	<	skip_it = .true.
1249	<	return
1250	<	endif
1251	<	else
1252	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1253	<	skip_it = .true.
1254	<	return
1255	<	endif
1256	<	endif
1239	>	!! this situation should only arise in MPI simulations
1240	>	if (unique_id_1 == unique_id_2) then
1241	>	skip_it = .true.
1242	>	return
1243	>	end if
1244	>
1245	>	!! this prevents us from doing the pair on multiple processors
1246	>	if (unique_id_1 < unique_id_2) then
1247	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1248	>	skip_it = .true.
1249	>	return
1250	>	endif
1251	>	else
1252	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1253	>	skip_it = .true.
1254	>	return
1255	>	endif
1256	>	endif
1257		#endif
1258	<
1259	<	!! the rest of these situations can happen in all simulations:
1260	<	do i = 1, nExcludes_global
1261	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1262	<	(excludesGlobal(i) == unique_id_2)) then
1263	<	skip_it = .true.
1264	<	return
1265	<	endif
1266	<	enddo
1267	<
1268	<	do i = 1, nSkipsForAtom(atom1)
1269	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1270	<	skip_it = .true.
1271	<	return
1272	<	endif
1273	<	end do
1274	<
1275	<	return
1276	<	end function skipThisPair
1277	<
1278	<	function FF_UsesDirectionalAtoms() result(doesit)
1279	<	logical :: doesit
1280	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1281	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1282	<	end function FF_UsesDirectionalAtoms
1283	<
1284	<	function FF_RequiresPrepairCalc() result(doesit)
1285	<	logical :: doesit
1286	<	doesit = FF_uses_EAM
1287	<	end function FF_RequiresPrepairCalc
1288	<
1289	<	function FF_RequiresPostpairCalc() result(doesit)
1290	<	logical :: doesit
1291	<	doesit = FF_uses_RF
1292	<	end function FF_RequiresPostpairCalc
1190	<
1258	>
1259	>	!! the rest of these situations can happen in all simulations:
1260	>	do i = 1, nExcludes_global
1261	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1262	>	(excludesGlobal(i) == unique_id_2)) then
1263	>	skip_it = .true.
1264	>	return
1265	>	endif
1266	>	enddo
1267	>
1268	>	do i = 1, nSkipsForAtom(atom1)
1269	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1270	>	skip_it = .true.
1271	>	return
1272	>	endif
1273	>	end do
1274	>
1275	>	return
1276	>	end function skipThisPair
1277	>
1278	>	function FF_UsesDirectionalAtoms() result(doesit)
1279	>	logical :: doesit
1280	>	doesit = FF_uses_DirectionalAtoms
1281	>	end function FF_UsesDirectionalAtoms
1282	>
1283	>	function FF_RequiresPrepairCalc() result(doesit)
1284	>	logical :: doesit
1285	>	doesit = FF_uses_EAM
1286	>	end function FF_RequiresPrepairCalc
1287	>
1288	>	function FF_RequiresPostpairCalc() result(doesit)
1289	>	logical :: doesit
1290	>	doesit = FF_uses_RF
1291	>	end function FF_RequiresPostpairCalc
1292	>
1293		#ifdef PROFILE
1294	<	function getforcetime() result(totalforcetime)
1295	<	real(kind=dp) :: totalforcetime
1296	<	totalforcetime = forcetime
1297	<	end function getforcetime
1294	>	function getforcetime() result(totalforcetime)
1295	>	real(kind=dp) :: totalforcetime
1296	>	totalforcetime = forcetime
1297	>	end function getforcetime
1298		#endif
1197	–
1198	–	!! This cleans componets of force arrays belonging only to fortran
1299
1300	<	subroutine add_stress_tensor(dpair, fpair)
1201	<
1202	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1203	<
1204	<	! because the d vector is the rj - ri vector, and
1205	<	! because fx, fy, fz are the force on atom i, we need a
1206	<	! negative sign here:
1207	<
1208	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1209	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1210	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1211	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1212	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1213	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1214	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1215	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1216	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1217	<
1218	<	virial_Temp = virial_Temp + &
1219	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1220	<
1221	<	end subroutine add_stress_tensor
1222	<
1223	<	end module doForces
1300	>	!! This cleans componets of force arrays belonging only to fortran
1301
1302	<	!! Interfaces for C programs to module....
1302	>	subroutine add_stress_tensor(dpair, fpair)
1303
1304	<	subroutine initFortranFF(use_RF_c, thisStat)
1228	<	use doForces, ONLY: init_FF
1229	<	logical, intent(in) :: use_RF_c
1304	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1305
1306	<	integer, intent(out) :: thisStat
1307	<	call init_FF(use_RF_c, thisStat)
1306	>	! because the d vector is the rj - ri vector, and
1307	>	! because fx, fy, fz are the force on atom i, we need a
1308	>	! negative sign here:
1309
1310	<	end subroutine initFortranFF
1310	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1311	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1312	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1313	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1314	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1315	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1316	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1317	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1318	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1319
1320	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1321	<	do_pot_c, do_stress_c, error)
1238	<
1239	<	use definitions, ONLY: dp
1240	<	use simulation
1241	<	use doForces, ONLY: do_force_loop
1242	<	!! Position array provided by C, dimensioned by getNlocal
1243	<	real ( kind = dp ), dimension(3, nLocal) :: q
1244	<	!! molecular center-of-mass position array
1245	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1246	<	!! Rotation Matrix for each long range particle in simulation.
1247	<	real( kind = dp), dimension(9, nLocal) :: A
1248	<	!! Unit vectors for dipoles (lab frame)
1249	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1250	<	!! Force array provided by C, dimensioned by getNlocal
1251	<	real ( kind = dp ), dimension(3,nLocal) :: f
1252	<	!! Torsion array provided by C, dimensioned by getNlocal
1253	<	real( kind = dp ), dimension(3,nLocal) :: t
1320	>	virial_Temp = virial_Temp + &
1321	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1322
1323	<	!! Stress Tensor
1324	<	real( kind = dp), dimension(9) :: tau
1325	<	real ( kind = dp ) :: pot
1258	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1259	<	integer :: error
1260	<
1261	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1262	<	do_pot_c, do_stress_c, error)
1263	<
1264	<	end subroutine doForceloop
1323	>	end subroutine add_stress_tensor
1324	>
1325	>	end module doForces

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