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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1650 by gezelter, Tue Oct 26 22:24:52 2004 UTC vs.
Revision 2411 by chrisfen, Wed Nov 2 21:01:21 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 1.67 2005-11-02 21:01:18 chrisfen Exp $, $Date: 2005-11-02 21:01:18 $, $Name: not supported by cvs2svn $, $Revision: 1.67 $
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
61	<	use charge_charge
20	<	use reaction_field
21	<	use gb_pair
59	>	use sticky
60	>	use electrostatic_module
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
#	Line 32 | Line 72 | module doForces
72
73		#define __FORTRAN90
74		#include "UseTheForce/fSwitchingFunction.h"
75	+	#include "UseTheForce/fCutoffPolicy.h"
76	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
77	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.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	>	logical, save :: haveDefaultCutoffs = .false.
89	>	logical, save :: haveRlist = .false.
90	>
91		logical, save :: FF_uses_DirectionalAtoms
92	<	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
92	>	logical, save :: FF_uses_Dipoles
93		logical, save :: FF_uses_GayBerne
94		logical, save :: FF_uses_EAM
53	–	logical, save :: FF_uses_Shapes
54	–	logical, save :: FF_uses_FLARB
55	–	logical, save :: FF_uses_RF
95
96		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
97		logical, save :: SIM_uses_EAM
65	–	logical, save :: SIM_uses_Shapes
66	–	logical, save :: SIM_uses_FLARB
67	–	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
102	<	real(kind=dp), save :: rlist, rlistsq
102	>	integer, save :: electrostaticSummationMethod
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 82 | 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, target :: groupMaxCutoffRow
127	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
128
129	<	type :: Properties
130	<	logical :: is_Directional   = .false.
88	<	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
129	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
130	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
131
132	<	type(Properties), dimension(:),allocatable :: PropertyMap
132	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
133	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
134	>	type ::gtypeCutoffs
135	>	real(kind=dp) :: rcut
136	>	real(kind=dp) :: rcutsq
137	>	real(kind=dp) :: rlistsq
138	>	end type gtypeCutoffs
139	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
140
141	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
142	+	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
143	+	real(kind=dp),save :: listSkin
144	+
145		contains
146
147	<	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)
147	>	subroutine createInteractionHash(status)
148		integer :: nAtypes
149	<	integer :: status
149	>	integer, intent(out) :: status
150		integer :: i
151	<	logical :: thisProperty
152	<	real (kind=DP) :: thisDPproperty
151	>	integer :: j
152	>	integer :: iHash
153	>	!! Test Types
154	>	logical :: i_is_LJ
155	>	logical :: i_is_Elect
156	>	logical :: i_is_Sticky
157	>	logical :: i_is_StickyP
158	>	logical :: i_is_GB
159	>	logical :: i_is_EAM
160	>	logical :: i_is_Shape
161	>	logical :: j_is_LJ
162	>	logical :: j_is_Elect
163	>	logical :: j_is_Sticky
164	>	logical :: j_is_StickyP
165	>	logical :: j_is_GB
166	>	logical :: j_is_EAM
167	>	logical :: j_is_Shape
168	>	real(kind=dp) :: myRcut
169
170	<	status = 0
170	>	status = 0
171
172	+	if (.not. associated(atypes)) then
173	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
174	+	status = -1
175	+	return
176	+	endif
177	+
178		nAtypes = getSize(atypes)
179	<
179	>
180		if (nAtypes == 0) then
181		status = -1
182		return
183		end if
184	<
185	<	if (.not. allocated(PropertyMap)) then
186	<	allocate(PropertyMap(nAtypes))
184	>
185	>	if (.not. allocated(InteractionHash)) then
186	>	allocate(InteractionHash(nAtypes,nAtypes))
187	>	else
188	>	deallocate(InteractionHash)
189	>	allocate(InteractionHash(nAtypes,nAtypes))
190		endif
191
192	+	if (.not. allocated(atypeMaxCutoff)) then
193	+	allocate(atypeMaxCutoff(nAtypes))
194	+	else
195	+	deallocate(atypeMaxCutoff)
196	+	allocate(atypeMaxCutoff(nAtypes))
197	+	endif
198	+
199		do i = 1, nAtypes
200	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
201	<	PropertyMap(i)%is_Directional = thisProperty
200	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
201	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
202	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
203	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
204	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
205	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
206	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
207
208	<	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
208	>	do j = i, nAtypes
209
210	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
211	<	PropertyMap(i)%is_Charge = thisProperty
146	<
147	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
148	<	PropertyMap(i)%is_Dipole = thisProperty
210	>	iHash = 0
211	>	myRcut = 0.0_dp
212
213	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
214	<	PropertyMap(i)%is_Sticky = thisProperty
213	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
214	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
215	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
216	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
217	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
218	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
219	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
220
221	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
222	<	PropertyMap(i)%is_GayBerne = thisProperty
221	>	if (i_is_LJ .and. j_is_LJ) then
222	>	iHash = ior(iHash, LJ_PAIR)
223	>	endif
224	>
225	>	if (i_is_Elect .and. j_is_Elect) then
226	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
227	>	endif
228	>
229	>	if (i_is_Sticky .and. j_is_Sticky) then
230	>	iHash = ior(iHash, STICKY_PAIR)
231	>	endif
232
233	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
234	<	PropertyMap(i)%is_EAM = thisProperty
233	>	if (i_is_StickyP .and. j_is_StickyP) then
234	>	iHash = ior(iHash, STICKYPOWER_PAIR)
235	>	endif
236
237	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
238	<	PropertyMap(i)%is_Shape = thisProperty
237	>	if (i_is_EAM .and. j_is_EAM) then
238	>	iHash = ior(iHash, EAM_PAIR)
239	>	endif
240
241	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
242	<	PropertyMap(i)%is_FLARB = thisProperty
241	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
242	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
243	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
244	>
245	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
246	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
247	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
248	>
249	>
250	>	InteractionHash(i,j) = iHash
251	>	InteractionHash(j,i) = iHash
252	>
253	>	end do
254	>
255		end do
256
257	<	havePropertyMap = .true.
257	>	haveInteractionHash = .true.
258	>	end subroutine createInteractionHash
259
260	<	end subroutine createPropertyMap
260	>	subroutine createGtypeCutoffMap(stat)
261
262	+	integer, intent(out), optional :: stat
263	+	logical :: i_is_LJ
264	+	logical :: i_is_Elect
265	+	logical :: i_is_Sticky
266	+	logical :: i_is_StickyP
267	+	logical :: i_is_GB
268	+	logical :: i_is_EAM
269	+	logical :: i_is_Shape
270	+	logical :: GtypeFound
271	+
272	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
273	+	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
274	+	integer :: nGroupsInRow
275	+	integer :: nGroupsInCol
276	+	integer :: nGroupTypesRow,nGroupTypesCol
277	+	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
278	+	real(kind=dp) :: biggestAtypeCutoff
279	+
280	+	stat = 0
281	+	if (.not. haveInteractionHash) then
282	+	call createInteractionHash(myStatus)
283	+	if (myStatus .ne. 0) then
284	+	write(default_error, *) 'createInteractionHash failed in doForces!'
285	+	stat = -1
286	+	return
287	+	endif
288	+	endif
289	+	#ifdef IS_MPI
290	+	nGroupsInRow = getNgroupsInRow(plan_group_row)
291	+	nGroupsInCol = getNgroupsInCol(plan_group_col)
292	+	#endif
293	+	nAtypes = getSize(atypes)
294	+	! Set all of the initial cutoffs to zero.
295	+	atypeMaxCutoff = 0.0_dp
296	+	do i = 1, nAtypes
297	+	if (SimHasAtype(i)) then
298	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
299	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
300	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
301	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
302	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
303	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
304	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
305	+
306	+
307	+	if (haveDefaultCutoffs) then
308	+	atypeMaxCutoff(i) = defaultRcut
309	+	else
310	+	if (i_is_LJ) then
311	+	thisRcut = getSigma(i) * 2.5_dp
312	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
313	+	endif
314	+	if (i_is_Elect) then
315	+	thisRcut = defaultRcut
316	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
317	+	endif
318	+	if (i_is_Sticky) then
319	+	thisRcut = getStickyCut(i)
320	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	+	endif
322	+	if (i_is_StickyP) then
323	+	thisRcut = getStickyPowerCut(i)
324	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	+	endif
326	+	if (i_is_GB) then
327	+	thisRcut = getGayBerneCut(i)
328	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	+	endif
330	+	if (i_is_EAM) then
331	+	thisRcut = getEAMCut(i)
332	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	+	endif
334	+	if (i_is_Shape) then
335	+	thisRcut = getShapeCut(i)
336	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	+	endif
338	+	endif
339	+
340	+
341	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
342	+	biggestAtypeCutoff = atypeMaxCutoff(i)
343	+	endif
344	+
345	+	endif
346	+	enddo
347	+
348	+
349	+
350	+	istart = 1
351	+	jstart = 1
352	+	#ifdef IS_MPI
353	+	iend = nGroupsInRow
354	+	jend = nGroupsInCol
355	+	#else
356	+	iend = nGroups
357	+	jend = nGroups
358	+	#endif
359	+
360	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
361	+	if(.not.allocated(groupToGtypeRow)) then
362	+	!  allocate(groupToGtype(iend))
363	+	allocate(groupToGtypeRow(iend))
364	+	else
365	+	deallocate(groupToGtypeRow)
366	+	allocate(groupToGtypeRow(iend))
367	+	endif
368	+	if(.not.allocated(groupMaxCutoffRow)) then
369	+	allocate(groupMaxCutoffRow(iend))
370	+	else
371	+	deallocate(groupMaxCutoffRow)
372	+	allocate(groupMaxCutoffRow(iend))
373	+	end if
374	+
375	+	if(.not.allocated(gtypeMaxCutoffRow)) then
376	+	allocate(gtypeMaxCutoffRow(iend))
377	+	else
378	+	deallocate(gtypeMaxCutoffRow)
379	+	allocate(gtypeMaxCutoffRow(iend))
380	+	endif
381	+
382	+
383	+	#ifdef IS_MPI
384	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
385	+	if(.not.associated(groupToGtypeCol)) then
386	+	allocate(groupToGtypeCol(jend))
387	+	else
388	+	deallocate(groupToGtypeCol)
389	+	allocate(groupToGtypeCol(jend))
390	+	end if
391	+
392	+	if(.not.associated(groupToGtypeCol)) then
393	+	allocate(groupToGtypeCol(jend))
394	+	else
395	+	deallocate(groupToGtypeCol)
396	+	allocate(groupToGtypeCol(jend))
397	+	end if
398	+	if(.not.associated(gtypeMaxCutoffCol)) then
399	+	allocate(gtypeMaxCutoffCol(jend))
400	+	else
401	+	deallocate(gtypeMaxCutoffCol)
402	+	allocate(gtypeMaxCutoffCol(jend))
403	+	end if
404	+
405	+	groupMaxCutoffCol = 0.0_dp
406	+	gtypeMaxCutoffCol = 0.0_dp
407	+
408	+	#endif
409	+	groupMaxCutoffRow = 0.0_dp
410	+	gtypeMaxCutoffRow = 0.0_dp
411	+
412	+
413	+	!! first we do a single loop over the cutoff groups to find the
414	+	!! largest cutoff for any atypes present in this group.  We also
415	+	!! create gtypes at this point.
416	+
417	+	tol = 1.0d-6
418	+	nGroupTypesRow = 0
419	+
420	+	do i = istart, iend
421	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
422	+	groupMaxCutoffRow(i) = 0.0_dp
423	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
424	+	atom1 = groupListRow(ia)
425	+	#ifdef IS_MPI
426	+	me_i = atid_row(atom1)
427	+	#else
428	+	me_i = atid(atom1)
429	+	#endif
430	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
431	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
432	+	endif
433	+	enddo
434	+
435	+	if (nGroupTypesRow.eq.0) then
436	+	nGroupTypesRow = nGroupTypesRow + 1
437	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
438	+	groupToGtypeRow(i) = nGroupTypesRow
439	+	else
440	+	GtypeFound = .false.
441	+	do g = 1, nGroupTypesRow
442	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
443	+	groupToGtypeRow(i) = g
444	+	GtypeFound = .true.
445	+	endif
446	+	enddo
447	+	if (.not.GtypeFound) then
448	+	nGroupTypesRow = nGroupTypesRow + 1
449	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
450	+	groupToGtypeRow(i) = nGroupTypesRow
451	+	endif
452	+	endif
453	+	enddo
454	+
455	+	#ifdef IS_MPI
456	+	do j = jstart, jend
457	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
458	+	groupMaxCutoffCol(j) = 0.0_dp
459	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
460	+	atom1 = groupListCol(ja)
461	+
462	+	me_j = atid_col(atom1)
463	+
464	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
465	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
466	+	endif
467	+	enddo
468	+
469	+	if (nGroupTypesCol.eq.0) then
470	+	nGroupTypesCol = nGroupTypesCol + 1
471	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
472	+	groupToGtypeCol(j) = nGroupTypesCol
473	+	else
474	+	GtypeFound = .false.
475	+	do g = 1, nGroupTypesCol
476	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
477	+	groupToGtypeCol(j) = g
478	+	GtypeFound = .true.
479	+	endif
480	+	enddo
481	+	if (.not.GtypeFound) then
482	+	nGroupTypesCol = nGroupTypesCol + 1
483	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
484	+	groupToGtypeCol(j) = nGroupTypesCol
485	+	endif
486	+	endif
487	+	enddo
488	+
489	+	#else
490	+	! Set pointers to information we just found
491	+	nGroupTypesCol = nGroupTypesRow
492	+	groupToGtypeCol => groupToGtypeRow
493	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
494	+	groupMaxCutoffCol => groupMaxCutoffRow
495	+	#endif
496	+
497	+
498	+
499	+
500	+
501	+	!! allocate the gtypeCutoffMap here.
502	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
503	+	!! then we do a double loop over all the group TYPES to find the cutoff
504	+	!! map between groups of two types
505	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
506	+
507	+	do i = 1, nGroupTypesRow
508	+	do j = 1, nGroupTypesCol
509	+
510	+	select case(cutoffPolicy)
511	+	case(TRADITIONAL_CUTOFF_POLICY)
512	+	thisRcut = tradRcut
513	+	case(MIX_CUTOFF_POLICY)
514	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
515	+	case(MAX_CUTOFF_POLICY)
516	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
517	+	case default
518	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
519	+	return
520	+	end select
521	+	gtypeCutoffMap(i,j)%rcut = thisRcut
522	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
523	+	skin = defaultRlist - defaultRcut
524	+	listSkin = skin ! set neighbor list skin thickness
525	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
526	+
527	+	! sanity check
528	+
529	+	if (haveDefaultCutoffs) then
530	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
531	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
532	+	endif
533	+	endif
534	+	enddo
535	+	enddo
536	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
537	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
538	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
539	+	#ifdef IS_MPI
540	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
541	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
542	+	#endif
543	+	groupMaxCutoffCol => null()
544	+	gtypeMaxCutoffCol => null()
545	+
546	+	haveGtypeCutoffMap = .true.
547	+	end subroutine createGtypeCutoffMap
548	+
549	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
550	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
551	+	integer, intent(in) :: cutPolicy
552	+
553	+	defaultRcut = defRcut
554	+	defaultRsw = defRsw
555	+	defaultRlist = defRlist
556	+	cutoffPolicy = cutPolicy
557	+
558	+	haveDefaultCutoffs = .true.
559	+	end subroutine setDefaultCutoffs
560	+
561	+	subroutine setCutoffPolicy(cutPolicy)
562	+
563	+	integer, intent(in) :: cutPolicy
564	+	cutoffPolicy = cutPolicy
565	+	call createGtypeCutoffMap()
566	+	end subroutine setCutoffPolicy
567	+
568	+
569		subroutine setSimVariables()
570		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()
571		SIM_uses_EAM = SimUsesEAM()
179	–	SIM_uses_Shapes = SimUsesShapes()
180	–	SIM_uses_FLARB = SimUsesFLARB()
181	–	SIM_uses_RF = SimUsesRF()
572		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
573		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
574		SIM_uses_PBC = SimUsesPBC()
#	Line 194 | Line 584 | contains
584		integer :: myStatus
585
586		error = 0
197	–
198	–	if (.not. havePropertyMap) then
587
588	<	myStatus = 0
588	>	if (.not. haveInteractionHash) then
589	>	myStatus = 0
590	>	call createInteractionHash(myStatus)
591	>	if (myStatus .ne. 0) then
592	>	write(default_error, *) 'createInteractionHash failed in doForces!'
593	>	error = -1
594	>	return
595	>	endif
596	>	endif
597
598	<	call createPropertyMap(myStatus)
599	<
598	>	if (.not. haveGtypeCutoffMap) then
599	>	myStatus = 0
600	>	call createGtypeCutoffMap(myStatus)
601		if (myStatus .ne. 0) then
602	<	write(default_error, *) 'createPropertyMap failed in doForces!'
602	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
603		error = -1
604		return
605		endif
#	Line 212 | Line 609 | contains
609		call setSimVariables()
610		endif
611
612	<	if (.not. haveRlist) then
613	<	write(default_error, *) 'rList has not been set in doForces!'
614	<	error = -1
615	<	return
616	<	endif
612	>	!  if (.not. haveRlist) then
613	>	!     write(default_error, *) 'rList has not been set in doForces!'
614	>	!     error = -1
615	>	!     return
616	>	!  endif
617
618		if (.not. haveNeighborList) then
619		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 239 | Line 636 | contains
636		#endif
637		return
638		end subroutine doReadyCheck
242	–
639
244	–	subroutine init_FF(use_RF_c, thisStat)
640
641	<	logical, intent(in) :: use_RF_c
641	>	subroutine init_FF(thisESM, thisStat)
642
643	+	integer, intent(in) :: thisESM
644		integer, intent(out) :: thisStat
645		integer :: my_status, nMatches
646		integer, pointer :: MatchList(:) => null()
251	–	real(kind=dp) :: rcut, rrf, rt, dielect
647
648		!! assume things are copacetic, unless they aren't
649		thisStat = 0
650
651	<	!! Fortran's version of a cast:
652	<	FF_uses_RF = use_RF_c
258	<
651	>	electrostaticSummationMethod = thisESM
652	>
653		!! init_FF is called *after* all of the atom types have been
654		!! defined in atype_module using the new_atype subroutine.
655		!!
656		!! this will scan through the known atypes and figure out what
657		!! interactions are used by the force field.
658	<
658	>
659		FF_uses_DirectionalAtoms = .false.
266	–	FF_uses_LennardJones = .false.
267	–	FF_uses_Electrostatic = .false.
268	–	FF_uses_Charges = .false.
660		FF_uses_Dipoles = .false.
270	–	FF_uses_Sticky = .false.
661		FF_uses_GayBerne = .false.
662		FF_uses_EAM = .false.
663	<	FF_uses_Shapes = .false.
274	<	FF_uses_FLARB = .false.
275	<
663	>
664		call getMatchingElementList(atypes, "is_Directional", .true., &
665		nMatches, MatchList)
666		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
667
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	–
668		call getMatchingElementList(atypes, "is_Dipole", .true., &
669		nMatches, MatchList)
670	<	if (nMatches .gt. 0) then
300	<	FF_uses_dipoles = .true.
301	<	FF_uses_electrostatic = .true.
302	<	FF_uses_DirectionalAtoms = .true.
303	<	endif
670	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
671
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	–
672		call getMatchingElementList(atypes, "is_GayBerne", .true., &
673		nMatches, MatchList)
674	<	if (nMatches .gt. 0) then
675	<	FF_uses_GayBerne = .true.
316	<	FF_uses_DirectionalAtoms = .true.
317	<	endif
318	<
674	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
675	>
676		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
677		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
678
329	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
330	–	nMatches, MatchList)
331	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
679
333	–	!! Assume sanity (for the sake of argument)
680		haveSaneForceField = .true.
335	–
336	–	!! check to make sure the FF_uses_RF setting makes sense
337	–
338	–	if (FF_uses_dipoles) then
339	–	if (FF_uses_RF) then
340	–	dielect = getDielect()
341	–	call initialize_rf(dielect)
342	–	endif
343	–	else
344	–	if (FF_uses_RF) then
345	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
346	–	thisStat = -1
347	–	haveSaneForceField = .false.
348	–	return
349	–	endif
350	–	endif
681
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
359	–	endif
360	–
682		if (FF_uses_EAM) then
683	<	call init_EAM_FF(my_status)
683	>	call init_EAM_FF(my_status)
684		if (my_status /= 0) then
685		write(default_error, *) "init_EAM_FF returned a bad status"
686		thisStat = -1
#	Line 368 | Line 689 | contains
689		end if
690		endif
691
371	–	if (FF_uses_GayBerne) then
372	–	call check_gb_pair_FF(my_status)
373	–	if (my_status .ne. 0) then
374	–	thisStat = -1
375	–	haveSaneForceField = .false.
376	–	return
377	–	endif
378	–	endif
379	–
380	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
381	–	endif
382	–
692		if (.not. haveNeighborList) then
693		!! Create neighbor lists
694		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 698 | contains
698		return
699		endif
700		haveNeighborList = .true.
701	<	endif
702	<
701	>	endif
702	>
703		end subroutine init_FF
395	–
704
705	+
706		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
707		!------------------------------------------------------------->
708	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
708	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
709		do_pot_c, do_stress_c, error)
710		!! Position array provided by C, dimensioned by getNlocal
711		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 714 | contains
714		!! Rotation Matrix for each long range particle in simulation.
715		real( kind = dp), dimension(9, nLocal) :: A
716		!! Unit vectors for dipoles (lab frame)
717	<	real( kind = dp ), dimension(3,nLocal) :: u_l
717	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
718		!! Force array provided by C, dimensioned by getNlocal
719		real ( kind = dp ), dimension(3,nLocal) :: f
720		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 413 | Line 722 | contains
722
723		!! Stress Tensor
724		real( kind = dp), dimension(9) :: tau
725	<	real ( kind = dp ) :: pot
725	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
726		logical ( kind = 2) :: do_pot_c, do_stress_c
727		logical :: do_pot
728		logical :: do_stress
729		logical :: in_switching_region
730		#ifdef IS_MPI
731	<	real( kind = DP ) :: pot_local
731	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
732		integer :: nAtomsInRow
733		integer :: nAtomsInCol
734		integer :: nprocs
#	Line 434 | Line 743 | contains
743		integer :: nlist
744		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
745		real( kind = DP ) :: sw, dswdr, swderiv, mf
746	+	real( kind = DP ) :: rVal
747		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
748		real(kind=dp) :: rfpot, mu_i, virial
749		integer :: me_i, me_j, n_in_i, n_in_j
#	Line 443 | Line 753 | contains
753		integer :: localError
754		integer :: propPack_i, propPack_j
755		integer :: loopStart, loopEnd, loop
756	+	integer :: iHash
757	+	integer :: i1
758	+
759
447	–	real(kind=dp) :: listSkin = 1.0
448	–
760		!! initialize local variables
761	<
761	>
762		#ifdef IS_MPI
763		pot_local = 0.0_dp
764		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 768 | contains
768		#else
769		natoms = nlocal
770		#endif
771	<
771	>
772		call doReadyCheck(localError)
773		if ( localError .ne. 0 ) then
774		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 776 | contains
776		return
777		end if
778		call zero_work_arrays()
779	<
779	>
780		do_pot = do_pot_c
781		do_stress = do_stress_c
782	<
782	>
783		! Gather all information needed by all force loops:
784	<
784	>
785		#ifdef IS_MPI
786	<
786	>
787		call gather(q, q_Row, plan_atom_row_3d)
788		call gather(q, q_Col, plan_atom_col_3d)
789
790		call gather(q_group, q_group_Row, plan_group_row_3d)
791		call gather(q_group, q_group_Col, plan_group_col_3d)
792	<
792	>
793		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
794	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
795	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
796	<
794	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
795	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
796	>
797		call gather(A, A_Row, plan_atom_row_rotation)
798		call gather(A, A_Col, plan_atom_col_rotation)
799		endif
800	<
800	>
801		#endif
802	<
802	>
803		!! Begin force loop timing:
804		#ifdef PROFILE
805		call cpu_time(forceTimeInitial)
806		nloops = nloops + 1
807		#endif
808	<
808	>
809		loopEnd = PAIR_LOOP
810		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
811		loopStart = PREPAIR_LOOP
#	Line 509 | Line 820 | contains
820		if (loop .eq. loopStart) then
821		#ifdef IS_MPI
822		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
823	<	update_nlist)
823	>	update_nlist)
824		#else
825		call checkNeighborList(nGroups, q_group, listSkin, &
826	<	update_nlist)
826	>	update_nlist)
827		#endif
828		endif
829	<
829	>
830		if (update_nlist) then
831		!! save current configuration and construct neighbor list
832		#ifdef IS_MPI
#	Line 526 | Line 837 | contains
837		neighborListSize = size(list)
838		nlist = 0
839		endif
840	<
840	>
841		istart = 1
842		#ifdef IS_MPI
843		iend = nGroupsInRow
#	Line 536 | Line 847 | contains
847		outer: do i = istart, iend
848
849		if (update_nlist) point(i) = nlist + 1
850	<
850	>
851		n_in_i = groupStartRow(i+1) - groupStartRow(i)
852	<
852	>
853		if (update_nlist) then
854		#ifdef IS_MPI
855		jstart = 1
#	Line 553 | Line 864 | contains
864		! make sure group i has neighbors
865		if (jstart .gt. jend) cycle outer
866		endif
867	<
867	>
868		do jnab = jstart, jend
869		if (update_nlist) then
870		j = jnab
#	Line 562 | Line 873 | contains
873		endif
874
875		#ifdef IS_MPI
876	+	me_j = atid_col(j)
877		call get_interatomic_vector(q_group_Row(:,i), &
878		q_group_Col(:,j), d_grp, rgrpsq)
879		#else
880	+	me_j = atid(j)
881		call get_interatomic_vector(q_group(:,i), &
882		q_group(:,j), d_grp, rgrpsq)
883	<	#endif
883	>	#endif
884
885	<	if (rgrpsq < rlistsq) then
885	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
886		if (update_nlist) then
887		nlist = nlist + 1
888	<
888	>
889		if (nlist > neighborListSize) then
890		#ifdef IS_MPI
891		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 899 | contains
899		end if
900		neighborListSize = size(list)
901		endif
902	<
902	>
903		list(nlist) = j
904		endif
905
906	<	if (loop .eq. PAIR_LOOP) then
907	<	vij = 0.0d0
908	<	fij(1:3) = 0.0d0
909	<	endif
910	<
911	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
599	<	in_switching_region)
600	<
601	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
602	<
603	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
906	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
907	>
908	>	if (loop .eq. PAIR_LOOP) then
909	>	vij = 0.0d0
910	>	fij(1:3) = 0.0d0
911	>	endif
912
913	<	atom1 = groupListRow(ia)
913	>	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
914	>	in_switching_region)
915
916	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
916	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
917	>
918	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
919
920	<	atom2 = groupListCol(jb)
920	>	atom1 = groupListRow(ia)
921
922	<	if (skipThisPair(atom1, atom2)) cycle inner
923	<
924	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
925	<	d_atm(1:3) = d_grp(1:3)
926	<	ratmsq = rgrpsq
927	<	else
922	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
923	>
924	>	atom2 = groupListCol(jb)
925	>
926	>	if (skipThisPair(atom1, atom2))  cycle inner
927	>
928	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
929	>	d_atm(1:3) = d_grp(1:3)
930	>	ratmsq = rgrpsq
931	>	else
932		#ifdef IS_MPI
933	<	call get_interatomic_vector(q_Row(:,atom1), &
934	<	q_Col(:,atom2), d_atm, ratmsq)
933	>	call get_interatomic_vector(q_Row(:,atom1), &
934	>	q_Col(:,atom2), d_atm, ratmsq)
935		#else
936	<	call get_interatomic_vector(q(:,atom1), &
937	<	q(:,atom2), d_atm, ratmsq)
936	>	call get_interatomic_vector(q(:,atom1), &
937	>	q(:,atom2), d_atm, ratmsq)
938		#endif
939	<	endif
940	<
941	<	if (loop .eq. PREPAIR_LOOP) then
939	>	endif
940	>
941	>	if (loop .eq. PREPAIR_LOOP) then
942		#ifdef IS_MPI
943	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
944	<	rgrpsq, d_grp, do_pot, do_stress, &
945	<	u_l, A, f, t, pot_local)
943	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
944	>	rgrpsq, d_grp, do_pot, do_stress, &
945	>	eFrame, A, f, t, pot_local)
946		#else
947	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
948	<	rgrpsq, d_grp, do_pot, do_stress, &
949	<	u_l, A, f, t, pot)
947	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
948	>	rgrpsq, d_grp, do_pot, do_stress, &
949	>	eFrame, A, f, t, pot)
950		#endif
951	<	else
951	>	else
952		#ifdef IS_MPI
953	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
954	<	do_pot, &
955	<	u_l, A, f, t, pot_local, vpair, fpair)
953	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
954	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
955	>	fpair, d_grp, rgrp)
956		#else
957	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
958	<	do_pot,  &
959	<	u_l, A, f, t, pot, vpair, fpair)
957	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
958	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
959	>	d_grp, rgrp)
960		#endif
961	+	vij = vij + vpair
962	+	fij(1:3) = fij(1:3) + fpair(1:3)
963	+	endif
964	+	enddo inner
965	+	enddo
966
967	<	vij = vij + vpair
968	<	fij(1:3) = fij(1:3) + fpair(1:3)
969	<	endif
970	<	enddo inner
971	<	enddo
972	<
973	<	if (loop .eq. PAIR_LOOP) then
974	<	if (in_switching_region) then
975	<	swderiv = vij*dswdr/rgrp
976	<	fij(1) = fij(1) + swderiv*d_grp(1)
657	<	fij(2) = fij(2) + swderiv*d_grp(2)
658	<	fij(3) = fij(3) + swderiv*d_grp(3)
659	<
660	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
661	<	atom1=groupListRow(ia)
662	<	mf = mfactRow(atom1)
967	>	if (loop .eq. PAIR_LOOP) then
968	>	if (in_switching_region) then
969	>	swderiv = vij*dswdr/rgrp
970	>	fij(1) = fij(1) + swderiv*d_grp(1)
971	>	fij(2) = fij(2) + swderiv*d_grp(2)
972	>	fij(3) = fij(3) + swderiv*d_grp(3)
973	>
974	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
975	>	atom1=groupListRow(ia)
976	>	mf = mfactRow(atom1)
977		#ifdef IS_MPI
978	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
979	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
980	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
978	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
979	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
980	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
981		#else
982	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
983	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
984	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
982	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
983	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
984	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
985		#endif
986	<	enddo
987	<
988	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
989	<	atom2=groupListCol(jb)
990	<	mf = mfactCol(atom2)
986	>	enddo
987	>
988	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
989	>	atom2=groupListCol(jb)
990	>	mf = mfactCol(atom2)
991		#ifdef IS_MPI
992	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
993	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
994	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
992	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
993	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
994	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
995		#else
996	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
997	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
998	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
996	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
997	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
998	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
999		#endif
1000	<	enddo
1000	>	enddo
1001	>	endif
1002	>
1003	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1004		endif
688	–
689	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1005		endif
1006	<	end if
1006	>	endif
1007		enddo
1008	+
1009		enddo outer
1010	<
1010	>
1011		if (update_nlist) then
1012		#ifdef IS_MPI
1013		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 1021 | contains
1021		update_nlist = .false.
1022		endif
1023		endif
1024	<
1024	>
1025		if (loop .eq. PREPAIR_LOOP) then
1026		call do_preforce(nlocal, pot)
1027		endif
1028	<
1028	>
1029		enddo
1030	<
1030	>
1031		!! Do timing
1032		#ifdef PROFILE
1033		call cpu_time(forceTimeFinal)
1034		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1035		#endif
1036	<
1036	>
1037		#ifdef IS_MPI
1038		!!distribute forces
1039	<
1039	>
1040		f_temp = 0.0_dp
1041		call scatter(f_Row,f_temp,plan_atom_row_3d)
1042		do i = 1,nlocal
1043		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1044		end do
1045	<
1045	>
1046		f_temp = 0.0_dp
1047		call scatter(f_Col,f_temp,plan_atom_col_3d)
1048		do i = 1,nlocal
1049		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1050		end do
1051	<
1051	>
1052		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1053		t_temp = 0.0_dp
1054		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 1057 | contains
1057		end do
1058		t_temp = 0.0_dp
1059		call scatter(t_Col,t_temp,plan_atom_col_3d)
1060	<
1060	>
1061		do i = 1,nlocal
1062		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1063		end do
1064		endif
1065	<
1065	>
1066		if (do_pot) then
1067		! scatter/gather pot_row into the members of my column
1068	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1069	<
1068	>	do i = 1,LR_POT_TYPES
1069	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1070	>	end do
1071		! scatter/gather pot_local into all other procs
1072		! add resultant to get total pot
1073		do i = 1, nlocal
1074	<	pot_local = pot_local + pot_Temp(i)
1074	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1075	>	+ pot_Temp(1:LR_POT_TYPES,i)
1076		enddo
1077	<
1077	>
1078		pot_Temp = 0.0_DP
1079	<
1080	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1079	>	do i = 1,LR_POT_TYPES
1080	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1081	>	end do
1082		do i = 1, nlocal
1083	<	pot_local = pot_local + pot_Temp(i)
1083	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1084	>	+ pot_Temp(1:LR_POT_TYPES,i)
1085		enddo
1086	<
1086	>
1087		endif
1088		#endif
1089	<
1090	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1091	<
772	<	if (FF_uses_RF .and. SIM_uses_RF) then
1089	>
1090	>	if (SIM_requires_postpair_calc) then
1091	>	do i = 1, nlocal
1092
1093	<	#ifdef IS_MPI
1094	<	call scatter(rf_Row,rf,plan_atom_row_3d)
776	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
777	<	do i = 1,nlocal
778	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
779	<	end do
780	<	#endif
1093	>	! we loop only over the local atoms, so we don't need row and column
1094	>	! lookups for the types
1095
1096	<	do i = 1, nLocal
1097	<
1098	<	rfpot = 0.0_DP
1096	>	me_i = atid(i)
1097	>
1098	>	! is the atom electrostatic?  See if it would have an
1099	>	! electrostatic interaction with itself
1100	>	iHash = InteractionHash(me_i,me_i)
1101	>
1102	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1103		#ifdef IS_MPI
1104	<	me_i = atid_row(i)
1104	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1105	>	t, do_pot)
1106		#else
1107	<	me_i = atid(i)
1107	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1108	>	t, do_pot)
1109		#endif
1110	+	endif
1111	+
1112	+
1113	+	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1114
1115	<	if (PropertyMap(me_i)%is_Dipole) then
1115	>	! loop over the excludes to accumulate RF stuff we've
1116	>	! left out of the normal pair loop
1117	>
1118	>	do i1 = 1, nSkipsForAtom(i)
1119	>	j = skipsForAtom(i, i1)
1120
1121	<	mu_i = getDipoleMoment(me_i)
1122	<
1123	<	!! The reaction field needs to include a self contribution
1124	<	!! to the field:
1125	<	call accumulate_self_rf(i, mu_i, u_l)
1126	<	!! Get the reaction field contribution to the
1127	<	!! potential and torques:
800	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1121	>	! prevent overcounting of the skips
1122	>	if (i.lt.j) then
1123	>	call get_interatomic_vector(q(:,i), &
1124	>	q(:,j), d_atm, ratmsq)
1125	>	rVal = dsqrt(ratmsq)
1126	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1127	>	in_switching_region)
1128		#ifdef IS_MPI
1129	<	pot_local = pot_local + rfpot
1129	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1130	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1131		#else
1132	<	pot = pot + rfpot
1133	<
1132	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1133	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1134		#endif
1135	<	endif
1136	<	enddo
1137	<	endif
1135	>	endif
1136	>	enddo
1137	>	endif
1138	>	enddo
1139		endif
1140
812	–
1141		#ifdef IS_MPI
1142
1143		if (do_pot) then
1144	<	pot = pot + pot_local
1145	<	!! we assume the c code will do the allreduce to get the total potential
818	<	!! we could do it right here if we needed to...
1144	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1145	>	mpi_comm_world,mpi_err)
1146		endif
1147
1148		if (do_stress) then
#	Line 833 | Line 1160 | contains
1160		endif
1161
1162		#endif
1163	<
1163	>
1164		end subroutine do_force_loop
1165	<
1165	>
1166		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1167	<	u_l, A, f, t, pot, vpair, fpair)
1167	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1168
1169	<	real( kind = dp ) :: pot, vpair, sw
1169	>	real( kind = dp ) :: vpair, sw
1170	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1171		real( kind = dp ), dimension(3) :: fpair
1172		real( kind = dp ), dimension(nLocal)   :: mfact
1173	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1173	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1174		real( kind = dp ), dimension(9,nLocal) :: A
1175		real( kind = dp ), dimension(3,nLocal) :: f
1176		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 850 | Line 1178 | contains
1178		logical, intent(inout) :: do_pot
1179		integer, intent(in) :: i, j
1180		real ( kind = dp ), intent(inout) :: rijsq
1181	<	real ( kind = dp )                :: r
1181	>	real ( kind = dp ), intent(inout) :: r_grp
1182		real ( kind = dp ), intent(inout) :: d(3)
1183	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1184	+	real ( kind = dp ) :: r
1185		integer :: me_i, me_j
1186
1187	+	integer :: iHash
1188	+
1189		r = sqrt(rijsq)
1190		vpair = 0.0d0
1191		fpair(1:3) = 0.0d0
#	Line 865 | Line 1197 | contains
1197		me_i = atid(i)
1198		me_j = atid(j)
1199		#endif
1200	+
1201	+	iHash = InteractionHash(me_i, me_j)
1202
1203	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1204	<
1205	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
872	<	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	<
1203	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1204	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1205	>	pot(VDW_POT), f, do_pot)
1206		endif
1207
1208	<	if (FF_uses_charges .and. SIM_uses_charges) then
1209	<
1210	<	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	<
1208	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1209	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1210	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1211		endif
1212
1213	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1214	<
1215	<	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
897	<
1213	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1214	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1215	>	pot(HB_POT), A, f, t, do_pot)
1216		endif
1217	<
1218	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1219	<
1220	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
903	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
904	<	pot, A, f, t, do_pot)
905	<	endif
906	<
1217	>
1218	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1219	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1220	>	pot(HB_POT), A, f, t, do_pot)
1221		endif
1222	<
1223	<
1224	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1225	<
912	<	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	<
1222	>
1223	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1224	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1225	>	pot(VDW_POT), A, f, t, do_pot)
1226		endif
1227
1228	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1229	<
1230	<	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	<
1228	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1229	>	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1230	>	pot(VDW_POT), A, f, t, do_pot)
1231		endif
1232	<
1233	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1234	<
1235	<	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	<
1232	>
1233	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1234	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1235	>	pot(METALLIC_POT), f, do_pot)
1236		endif
1237
1238	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1239	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1240	+	pot(VDW_POT), A, f, t, do_pot)
1241	+	endif
1242	+
1243	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1244	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1245	+	pot(VDW_POT), A, f, t, do_pot)
1246	+	endif
1247	+
1248		end subroutine do_pair
1249
1250		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1251	<	do_pot, do_stress, u_l, A, f, t, pot)
1251	>	do_pot, do_stress, eFrame, A, f, t, pot)
1252
1253	<	real( kind = dp ) :: pot, sw
1254	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1255	<	real (kind=dp), dimension(9,nLocal) :: A
1256	<	real (kind=dp), dimension(3,nLocal) :: f
1257	<	real (kind=dp), dimension(3,nLocal) :: t
1258	<
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	<
1253	>	real( kind = dp ) :: sw
1254	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1255	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1256	>	real (kind=dp), dimension(9,nLocal) :: A
1257	>	real (kind=dp), dimension(3,nLocal) :: f
1258	>	real (kind=dp), dimension(3,nLocal) :: t
1259
1260	+	logical, intent(inout) :: do_pot, do_stress
1261	+	integer, intent(in) :: i, j
1262	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1263	+	real ( kind = dp )                :: r, rc
1264	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1265	+
1266	+	integer :: me_i, me_j, iHash
1267	+
1268		r = sqrt(rijsq)
962	–	if (SIM_uses_molecular_cutoffs) then
963	–	rc = sqrt(rcijsq)
964	–	else
965	–	rc = r
966	–	endif
967	–
1269
1270		#ifdef IS_MPI
1271	<	me_i = atid_row(i)
1272	<	me_j = atid_col(j)
1271	>	me_i = atid_row(i)
1272	>	me_j = atid_col(j)
1273		#else
1274	<	me_i = atid(i)
1275	<	me_j = atid(j)
1274	>	me_i = atid(i)
1275	>	me_j = atid(j)
1276		#endif
976	–
977	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
978	–
979	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
980	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
981	–
982	–	endif
983	–
984	–	end subroutine do_prepair
985	–
986	–
987	–	subroutine do_preforce(nlocal,pot)
988	–	integer :: nlocal
989	–	real( kind = dp ) :: pot
990	–
991	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
992	–	call calc_EAM_preforce_Frho(nlocal,pot)
993	–	endif
994	–
995	–
996	–	end subroutine do_preforce
997	–
998	–
999	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1000	–
1001	–	real (kind = dp), dimension(3) :: q_i
1002	–	real (kind = dp), dimension(3) :: q_j
1003	–	real ( kind = dp ), intent(out) :: r_sq
1004	–	real( kind = dp ) :: d(3), scaled(3)
1005	–	integer i
1006	–
1007	–	d(1:3) = q_j(1:3) - q_i(1:3)
1008	–
1009	–	! Wrap back into periodic box if necessary
1010	–	if ( SIM_uses_PBC ) then
1011	–
1012	–	if( .not.boxIsOrthorhombic ) then
1013	–	! calc the scaled coordinates.
1014	–
1015	–	scaled = matmul(HmatInv, d)
1016	–
1017	–	! wrap the scaled coordinates
1018	–
1019	–	scaled = scaled  - anint(scaled)
1020	–
1021	–
1022	–	! calc the wrapped real coordinates from the wrapped scaled
1023	–	! coordinates
1024	–
1025	–	d = matmul(Hmat,scaled)
1026	–
1027	–	else
1028	–	! calc the scaled coordinates.
1029	–
1030	–	do i = 1, 3
1031	–	scaled(i) = d(i) * HmatInv(i,i)
1032	–
1033	–	! wrap the scaled coordinates
1034	–
1035	–	scaled(i) = scaled(i) - anint(scaled(i))
1036	–
1037	–	! calc the wrapped real coordinates from the wrapped scaled
1038	–	! coordinates
1039	–
1040	–	d(i) = scaled(i)*Hmat(i,i)
1041	–	enddo
1042	–	endif
1043	–
1044	–	endif
1045	–
1046	–	r_sq = dot_product(d,d)
1047	–
1048	–	end subroutine get_interatomic_vector
1049	–
1050	–	subroutine zero_work_arrays()
1051	–
1052	–	#ifdef IS_MPI
1053	–
1054	–	q_Row = 0.0_dp
1055	–	q_Col = 0.0_dp
1277
1278	<	q_group_Row = 0.0_dp
1279	<	q_group_Col = 0.0_dp
1280	<
1281	<	u_l_Row = 0.0_dp
1282	<	u_l_Col = 0.0_dp
1283	<
1284	<	A_Row = 0.0_dp
1285	<	A_Col = 0.0_dp
1286	<
1287	<	f_Row = 0.0_dp
1288	<	f_Col = 0.0_dp
1289	<	f_Temp = 0.0_dp
1290	<
1291	<	t_Row = 0.0_dp
1292	<	t_Col = 0.0_dp
1293	<	t_Temp = 0.0_dp
1294	<
1295	<	pot_Row = 0.0_dp
1296	<	pot_Col = 0.0_dp
1297	<	pot_Temp = 0.0_dp
1298	<
1299	<	rf_Row = 0.0_dp
1300	<	rf_Col = 0.0_dp
1301	<	rf_Temp = 0.0_dp
1302	<
1278	>	iHash = InteractionHash(me_i, me_j)
1279	>
1280	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1281	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1282	>	endif
1283	>
1284	>	end subroutine do_prepair
1285	>
1286	>
1287	>	subroutine do_preforce(nlocal,pot)
1288	>	integer :: nlocal
1289	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1290	>
1291	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1292	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1293	>	endif
1294	>
1295	>
1296	>	end subroutine do_preforce
1297	>
1298	>
1299	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1300	>
1301	>	real (kind = dp), dimension(3) :: q_i
1302	>	real (kind = dp), dimension(3) :: q_j
1303	>	real ( kind = dp ), intent(out) :: r_sq
1304	>	real( kind = dp ) :: d(3), scaled(3)
1305	>	integer i
1306	>
1307	>	d(1:3) = q_j(1:3) - q_i(1:3)
1308	>
1309	>	! Wrap back into periodic box if necessary
1310	>	if ( SIM_uses_PBC ) then
1311	>
1312	>	if( .not.boxIsOrthorhombic ) then
1313	>	! calc the scaled coordinates.
1314	>
1315	>	scaled = matmul(HmatInv, d)
1316	>
1317	>	! wrap the scaled coordinates
1318	>
1319	>	scaled = scaled  - anint(scaled)
1320	>
1321	>
1322	>	! calc the wrapped real coordinates from the wrapped scaled
1323	>	! coordinates
1324	>
1325	>	d = matmul(Hmat,scaled)
1326	>
1327	>	else
1328	>	! calc the scaled coordinates.
1329	>
1330	>	do i = 1, 3
1331	>	scaled(i) = d(i) * HmatInv(i,i)
1332	>
1333	>	! wrap the scaled coordinates
1334	>
1335	>	scaled(i) = scaled(i) - anint(scaled(i))
1336	>
1337	>	! calc the wrapped real coordinates from the wrapped scaled
1338	>	! coordinates
1339	>
1340	>	d(i) = scaled(i)*Hmat(i,i)
1341	>	enddo
1342	>	endif
1343	>
1344	>	endif
1345	>
1346	>	r_sq = dot_product(d,d)
1347	>
1348	>	end subroutine get_interatomic_vector
1349	>
1350	>	subroutine zero_work_arrays()
1351	>
1352	>	#ifdef IS_MPI
1353	>
1354	>	q_Row = 0.0_dp
1355	>	q_Col = 0.0_dp
1356	>
1357	>	q_group_Row = 0.0_dp
1358	>	q_group_Col = 0.0_dp
1359	>
1360	>	eFrame_Row = 0.0_dp
1361	>	eFrame_Col = 0.0_dp
1362	>
1363	>	A_Row = 0.0_dp
1364	>	A_Col = 0.0_dp
1365	>
1366	>	f_Row = 0.0_dp
1367	>	f_Col = 0.0_dp
1368	>	f_Temp = 0.0_dp
1369	>
1370	>	t_Row = 0.0_dp
1371	>	t_Col = 0.0_dp
1372	>	t_Temp = 0.0_dp
1373	>
1374	>	pot_Row = 0.0_dp
1375	>	pot_Col = 0.0_dp
1376	>	pot_Temp = 0.0_dp
1377	>
1378		#endif
1379	<
1380	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1381	<	call clean_EAM()
1382	<	endif
1383	<
1384	<	rf = 0.0_dp
1385	<	tau_Temp = 0.0_dp
1386	<	virial_Temp = 0.0_dp
1387	<	end subroutine zero_work_arrays
1388	<
1389	<	function skipThisPair(atom1, atom2) result(skip_it)
1390	<	integer, intent(in) :: atom1
1391	<	integer, intent(in), optional :: atom2
1392	<	logical :: skip_it
1393	<	integer :: unique_id_1, unique_id_2
1394	<	integer :: me_i,me_j
1395	<	integer :: i
1396	<
1397	<	skip_it = .false.
1398	<
1399	<	!! there are a number of reasons to skip a pair or a particle
1400	<	!! mostly we do this to exclude atoms who are involved in short
1401	<	!! range interactions (bonds, bends, torsions), but we also need
1402	<	!! to exclude some overcounted interactions that result from
1403	<	!! the parallel decomposition
1108	<
1379	>
1380	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1381	>	call clean_EAM()
1382	>	endif
1383	>
1384	>	tau_Temp = 0.0_dp
1385	>	virial_Temp = 0.0_dp
1386	>	end subroutine zero_work_arrays
1387	>
1388	>	function skipThisPair(atom1, atom2) result(skip_it)
1389	>	integer, intent(in) :: atom1
1390	>	integer, intent(in), optional :: atom2
1391	>	logical :: skip_it
1392	>	integer :: unique_id_1, unique_id_2
1393	>	integer :: me_i,me_j
1394	>	integer :: i
1395	>
1396	>	skip_it = .false.
1397	>
1398	>	!! there are a number of reasons to skip a pair or a particle
1399	>	!! mostly we do this to exclude atoms who are involved in short
1400	>	!! range interactions (bonds, bends, torsions), but we also need
1401	>	!! to exclude some overcounted interactions that result from
1402	>	!! the parallel decomposition
1403	>
1404		#ifdef IS_MPI
1405	<	!! in MPI, we have to look up the unique IDs for each atom
1406	<	unique_id_1 = AtomRowToGlobal(atom1)
1405	>	!! in MPI, we have to look up the unique IDs for each atom
1406	>	unique_id_1 = AtomRowToGlobal(atom1)
1407		#else
1408	<	!! in the normal loop, the atom numbers are unique
1409	<	unique_id_1 = atom1
1408	>	!! in the normal loop, the atom numbers are unique
1409	>	unique_id_1 = atom1
1410		#endif
1411	<
1412	<	!! We were called with only one atom, so just check the global exclude
1413	<	!! list for this atom
1414	<	if (.not. present(atom2)) then
1415	<	do i = 1, nExcludes_global
1416	<	if (excludesGlobal(i) == unique_id_1) then
1417	<	skip_it = .true.
1418	<	return
1419	<	end if
1420	<	end do
1421	<	return
1422	<	end if
1423	<
1411	>
1412	>	!! We were called with only one atom, so just check the global exclude
1413	>	!! list for this atom
1414	>	if (.not. present(atom2)) then
1415	>	do i = 1, nExcludes_global
1416	>	if (excludesGlobal(i) == unique_id_1) then
1417	>	skip_it = .true.
1418	>	return
1419	>	end if
1420	>	end do
1421	>	return
1422	>	end if
1423	>
1424		#ifdef IS_MPI
1425	<	unique_id_2 = AtomColToGlobal(atom2)
1425	>	unique_id_2 = AtomColToGlobal(atom2)
1426		#else
1427	<	unique_id_2 = atom2
1427	>	unique_id_2 = atom2
1428		#endif
1429	<
1429	>
1430		#ifdef IS_MPI
1431	<	!! this situation should only arise in MPI simulations
1432	<	if (unique_id_1 == unique_id_2) then
1433	<	skip_it = .true.
1434	<	return
1435	<	end if
1436	<
1437	<	!! this prevents us from doing the pair on multiple processors
1438	<	if (unique_id_1 < unique_id_2) then
1439	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1440	<	skip_it = .true.
1441	<	return
1442	<	endif
1443	<	else
1444	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1445	<	skip_it = .true.
1446	<	return
1447	<	endif
1448	<	endif
1431	>	!! this situation should only arise in MPI simulations
1432	>	if (unique_id_1 == unique_id_2) then
1433	>	skip_it = .true.
1434	>	return
1435	>	end if
1436	>
1437	>	!! this prevents us from doing the pair on multiple processors
1438	>	if (unique_id_1 < unique_id_2) then
1439	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1440	>	skip_it = .true.
1441	>	return
1442	>	endif
1443	>	else
1444	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1445	>	skip_it = .true.
1446	>	return
1447	>	endif
1448	>	endif
1449		#endif
1450	<
1451	<	!! the rest of these situations can happen in all simulations:
1452	<	do i = 1, nExcludes_global
1453	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1454	<	(excludesGlobal(i) == unique_id_2)) then
1455	<	skip_it = .true.
1456	<	return
1457	<	endif
1458	<	enddo
1459	<
1460	<	do i = 1, nSkipsForAtom(atom1)
1461	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1462	<	skip_it = .true.
1463	<	return
1464	<	endif
1465	<	end do
1466	<
1467	<	return
1468	<	end function skipThisPair
1469	<
1470	<	function FF_UsesDirectionalAtoms() result(doesit)
1471	<	logical :: doesit
1472	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1473	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1474	<	end function FF_UsesDirectionalAtoms
1475	<
1476	<	function FF_RequiresPrepairCalc() result(doesit)
1477	<	logical :: doesit
1478	<	doesit = FF_uses_EAM
1479	<	end function FF_RequiresPrepairCalc
1185	<
1186	<	function FF_RequiresPostpairCalc() result(doesit)
1187	<	logical :: doesit
1188	<	doesit = FF_uses_RF
1189	<	end function FF_RequiresPostpairCalc
1190	<
1450	>
1451	>	!! the rest of these situations can happen in all simulations:
1452	>	do i = 1, nExcludes_global
1453	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1454	>	(excludesGlobal(i) == unique_id_2)) then
1455	>	skip_it = .true.
1456	>	return
1457	>	endif
1458	>	enddo
1459	>
1460	>	do i = 1, nSkipsForAtom(atom1)
1461	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1462	>	skip_it = .true.
1463	>	return
1464	>	endif
1465	>	end do
1466	>
1467	>	return
1468	>	end function skipThisPair
1469	>
1470	>	function FF_UsesDirectionalAtoms() result(doesit)
1471	>	logical :: doesit
1472	>	doesit = FF_uses_DirectionalAtoms
1473	>	end function FF_UsesDirectionalAtoms
1474	>
1475	>	function FF_RequiresPrepairCalc() result(doesit)
1476	>	logical :: doesit
1477	>	doesit = FF_uses_EAM
1478	>	end function FF_RequiresPrepairCalc
1479	>
1480		#ifdef PROFILE
1481	<	function getforcetime() result(totalforcetime)
1482	<	real(kind=dp) :: totalforcetime
1483	<	totalforcetime = forcetime
1484	<	end function getforcetime
1481	>	function getforcetime() result(totalforcetime)
1482	>	real(kind=dp) :: totalforcetime
1483	>	totalforcetime = forcetime
1484	>	end function getforcetime
1485		#endif
1197	–
1198	–	!! This cleans componets of force arrays belonging only to fortran
1486
1487	<	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
1487	>	!! This cleans componets of force arrays belonging only to fortran
1488
1489	<	!! Interfaces for C programs to module....
1489	>	subroutine add_stress_tensor(dpair, fpair)
1490
1491	<	subroutine initFortranFF(use_RF_c, thisStat)
1228	<	use doForces, ONLY: init_FF
1229	<	logical, intent(in) :: use_RF_c
1491	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1492
1493	<	integer, intent(out) :: thisStat
1494	<	call init_FF(use_RF_c, thisStat)
1493	>	! because the d vector is the rj - ri vector, and
1494	>	! because fx, fy, fz are the force on atom i, we need a
1495	>	! negative sign here:
1496
1497	<	end subroutine initFortranFF
1497	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1498	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1499	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1500	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1501	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1502	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1503	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1504	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1505	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1506
1507	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1508	<	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
1507	>	virial_Temp = virial_Temp + &
1508	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1509
1510	<	!! Stress Tensor
1511	<	real( kind = dp), dimension(9) :: tau
1512	<	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
1510	>	end subroutine add_stress_tensor
1511	>
1512	>	end module doForces

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