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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1610 by gezelter, Wed Oct 20 04:19:55 2004 UTC vs.
Revision 2394 by chrisfen, Sun Oct 23 21:08:08 2005 UTC

#	Line 1 | Line 1
1	+	!!
2	+	!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	+	!!
4	+	!! The University of Notre Dame grants you ("Licensee") a
5	+	!! non-exclusive, royalty free, license to use, modify and
6	+	!! redistribute this software in source and binary code form, provided
7	+	!! that the following conditions are met:
8	+	!!
9	+	!! 1. Acknowledgement of the program authors must be made in any
10	+	!!    publication of scientific results based in part on use of the
11	+	!!    program.  An acceptable form of acknowledgement is citation of
12	+	!!    the article in which the program was described (Matthew
13	+	!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	+	!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	+	!!    Parallel Simulation Engine for Molecular Dynamics,"
16	+	!!    J. Comput. Chem. 26, pp. 252-271 (2005))
17	+	!!
18	+	!! 2. Redistributions of source code must retain the above copyright
19	+	!!    notice, this list of conditions and the following disclaimer.
20	+	!!
21	+	!! 3. Redistributions in binary form must reproduce the above copyright
22	+	!!    notice, this list of conditions and the following disclaimer in the
23	+	!!    documentation and/or other materials provided with the
24	+	!!    distribution.
25	+	!!
26	+	!! This software is provided "AS IS," without a warranty of any
27	+	!! kind. All express or implied conditions, representations and
28	+	!! warranties, including any implied warranty of merchantability,
29	+	!! fitness for a particular purpose or non-infringement, are hereby
30	+	!! excluded.  The University of Notre Dame and its licensors shall not
31	+	!! be liable for any damages suffered by licensee as a result of
32	+	!! using, modifying or distributing the software or its
33	+	!! derivatives. In no event will the University of Notre Dame or its
34	+	!! licensors be liable for any lost revenue, profit or data, or for
35	+	!! direct, indirect, special, consequential, incidental or punitive
36	+	!! damages, however caused and regardless of the theory of liability,
37	+	!! arising out of the use of or inability to use software, even if the
38	+	!! University of Notre Dame has been advised of the possibility of
39	+	!! such damages.
40	+	!!
41	+
42		!! doForces.F90
43		!! module doForces
44		!! Calculates Long Range forces.
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.1 2004-10-20 04:19:55 gezelter Exp $, $Date: 2004-10-20 04:19:55 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $
48	>	!! @version $Id: doForces.F90,v 1.62 2005-10-23 21:08:02 chrisfen Exp $, $Date: 2005-10-23 21:08:02 $, $Name: not supported by cvs2svn $, $Revision: 1.62 $
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
62	<	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
65		use status
#	Line 30 | Line 71 | module doForces
71		PRIVATE
72
73		#define __FORTRAN90
33	–	#include "UseTheForce/fForceField.h"
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.
41	–	logical, save :: havePolicies = .false.
84		logical, save :: haveSIMvariables = .false.
43	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<	logical, save :: FF_uses_LJ
87	<	logical, save :: FF_uses_sticky
88	<	logical, save :: FF_uses_charges
89	<	logical, save :: FF_uses_dipoles
90	<	logical, save :: FF_uses_RF
91	<	logical, save :: FF_uses_GB
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>	logical, save :: haveDefaultCutoffs = .false.
89	>	logical, save :: haveRlist = .false.
90	>
91	>	logical, save :: FF_uses_DirectionalAtoms
92	>	logical, save :: FF_uses_Dipoles
93	>	logical, save :: FF_uses_GayBerne
94		logical, save :: FF_uses_EAM
95	<	logical, save :: SIM_uses_LJ
96	<	logical, save :: SIM_uses_sticky
54	<	logical, save :: SIM_uses_charges
55	<	logical, save :: SIM_uses_dipoles
56	<	logical, save :: SIM_uses_RF
57	<	logical, save :: SIM_uses_GB
95	>
96	>	logical, save :: SIM_uses_DirectionalAtoms
97		logical, save :: SIM_uses_EAM
98		logical, save :: SIM_requires_postpair_calc
99		logical, save :: SIM_requires_prepair_calc
61	–	logical, save :: SIM_uses_directional_atoms
100		logical, save :: SIM_uses_PBC
63	–	logical, save :: SIM_uses_molecular_cutoffs
101
102	<	real(kind=dp), save :: rlist, rlistsq
102	>	integer, save :: 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 74 | Line 118 | module doForces
118		real :: forceTimeInitial, forceTimeFinal
119		integer :: nLoops
120		#endif
121	+
122	+	!! Variables for cutoff mapping and interaction mapping
123	+	! Bit hash to determine pair-pair interactions.
124	+	integer, dimension(:,:), allocatable :: InteractionHash
125	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
126	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
127	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
128
129	<	type :: Properties
130	<	logical :: is_lj     = .false.
80	<	logical :: is_sticky = .false.
81	<	logical :: is_dp     = .false.
82	<	logical :: is_gb     = .false.
83	<	logical :: is_eam    = .false.
84	<	logical :: is_charge = .false.
85	<	real(kind=DP) :: charge = 0.0_DP
86	<	real(kind=DP) :: dipole_moment = 0.0_DP
87	<	end type Properties
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 )
94	<
95	<	real(kind=dp) :: this_rlist
96	<
97	<	rlist = this_rlist
98	<	rlistsq = rlist * rlist
99	<
100	<	haveRlist = .true.
101	<
102	<	end subroutine setRlistDF
103	<
104	<	subroutine createPropertyMap(status)
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_LJ", thisProperty)
201	<	PropertyMap(i)%is_LJ = 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_Charge", thisProperty)
129	<	PropertyMap(i)%is_Charge = thisProperty
130	<
131	<	if (thisProperty) then
132	<	call getElementProperty(atypes, i, "charge", thisDPproperty)
133	<	PropertyMap(i)%charge = thisDPproperty
134	<	endif
208	>	do j = i, nAtypes
209
210	<	call getElementProperty(atypes, i, "is_DP", thisProperty)
211	<	PropertyMap(i)%is_DP = thisProperty
210	>	iHash = 0
211	>	myRcut = 0.0_dp
212
213	<	if (thisProperty) then
214	<	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
215	<	PropertyMap(i)%dipole_moment = thisDPproperty
216	<	endif
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_Sticky", thisProperty)
222	<	PropertyMap(i)%is_Sticky = thisProperty
223	<	call getElementProperty(atypes, i, "is_GB", thisProperty)
224	<	PropertyMap(i)%is_GB = thisProperty
225	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
226	<	PropertyMap(i)%is_EAM = 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	>	if (i_is_StickyP .and. j_is_StickyP) then
234	>	iHash = ior(iHash, STICKYPOWER_PAIR)
235	>	endif
236	>
237	>	if (i_is_EAM .and. j_is_EAM) then
238	>	iHash = ior(iHash, EAM_PAIR)
239	>	endif
240	>
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_LJ = SimUsesLJ()
158	<	SIM_uses_sticky = SimUsesSticky()
159	<	SIM_uses_charges = SimUsesCharges()
160	<	SIM_uses_dipoles = SimUsesDipoles()
161	<	SIM_uses_RF = SimUsesRF()
162	<	SIM_uses_GB = SimUsesGB()
570	>	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
571		SIM_uses_EAM = SimUsesEAM()
572		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
573		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
166	–	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
574		SIM_uses_PBC = SimUsesPBC()
168	–	!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs()
575
576		haveSIMvariables = .true.
577
#	Line 178 | Line 584 | contains
584		integer :: myStatus
585
586		error = 0
181	–
182	–	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 196 | 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
205	–	if (SIM_uses_LJ .and. FF_uses_LJ) then
206	–	if (.not. havePolicies) then
207	–	write(default_error, *) 'LJ mixing Policies have not been set in doForces!'
208	–	error = -1
209	–	return
210	–	endif
211	–	endif
212	–
618		if (.not. haveNeighborList) then
619		write(default_error, *) 'neighbor list has not been initialized in doForces!'
620		error = -1
#	Line 231 | Line 636 | contains
636		#endif
637		return
638		end subroutine doReadyCheck
234	–
639
236	–	subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat)
640
641	<	integer, intent(in) :: LJMIXPOLICY
239	<	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()
#	Line 246 | Line 649 | contains
649		!! assume things are copacetic, unless they aren't
650		thisStat = 0
651
652	<	!! Fortran's version of a cast:
653	<	FF_uses_RF = use_RF_c
251	<
652	>	electrostaticSummationMethod = thisESM
653	>
654		!! init_FF is called *after* all of the atom types have been
655		!! defined in atype_module using the new_atype subroutine.
656		!!
657		!! this will scan through the known atypes and figure out what
658		!! interactions are used by the force field.
659	<
660	<	FF_uses_LJ = .false.
661	<	FF_uses_sticky = .false.
662	<	FF_uses_charges = .false.
261	<	FF_uses_dipoles = .false.
262	<	FF_uses_GB = .false.
659	>
660	>	FF_uses_DirectionalAtoms = .false.
661	>	FF_uses_Dipoles = .false.
662	>	FF_uses_GayBerne = .false.
663		FF_uses_EAM = .false.
264	–
265	–	call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
266	–	if (nMatches .gt. 0) FF_uses_LJ = .true.
664
665	<	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
666	<	if (nMatches .gt. 0) FF_uses_charges = .true.
665	>	call getMatchingElementList(atypes, "is_Directional", .true., &
666	>	nMatches, MatchList)
667	>	if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
668
669	<	call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
670	<	if (nMatches .gt. 0) FF_uses_dipoles = .true.
669	>	call getMatchingElementList(atypes, "is_Dipole", .true., &
670	>	nMatches, MatchList)
671	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
672
673	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
674	<	MatchList)
675	<	if (nMatches .gt. 0) FF_uses_Sticky = .true.
676	<
278	<	call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList)
279	<	if (nMatches .gt. 0) FF_uses_GB = .true.
280	<
673	>	call getMatchingElementList(atypes, "is_GayBerne", .true., &
674	>	nMatches, MatchList)
675	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
676	>
677		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
678		if (nMatches .gt. 0) FF_uses_EAM = .true.
283	–
284	–	!! Assume sanity (for the sake of argument)
285	–	haveSaneForceField = .true.
679
287	–	!! check to make sure the FF_uses_RF setting makes sense
288	–
289	–	if (FF_uses_dipoles) then
290	–	if (FF_uses_RF) then
291	–	dielect = getDielect()
292	–	call initialize_rf(dielect)
293	–	endif
294	–	else
295	–	if (FF_uses_RF) then
296	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
297	–	thisStat = -1
298	–	haveSaneForceField = .false.
299	–	return
300	–	endif
301	–	endif
680
681	<	if (FF_uses_LJ) then
304	<
305	<	select case (LJMIXPOLICY)
306	<	case (LB_MIXING_RULE)
307	<	call init_lj_FF(LB_MIXING_RULE, my_status)
308	<	case (EXPLICIT_MIXING_RULE)
309	<	call init_lj_FF(EXPLICIT_MIXING_RULE, my_status)
310	<	case default
311	<	write(default_error,*) 'unknown LJ Mixing Policy!'
312	<	thisStat = -1
313	<	haveSaneForceField = .false.
314	<	return
315	<	end select
316	<	if (my_status /= 0) then
317	<	thisStat = -1
318	<	haveSaneForceField = .false.
319	<	return
320	<	end if
321	<	havePolicies = .true.
322	<	endif
681	>	haveSaneForceField = .true.
682
324	–	if (FF_uses_sticky) then
325	–	call check_sticky_FF(my_status)
326	–	if (my_status /= 0) then
327	–	thisStat = -1
328	–	haveSaneForceField = .false.
329	–	return
330	–	end if
331	–	endif
332	–
333	–
683		if (FF_uses_EAM) then
684	<	call init_EAM_FF(my_status)
684	>	call init_EAM_FF(my_status)
685		if (my_status /= 0) then
686		write(default_error, *) "init_EAM_FF returned a bad status"
687		thisStat = -1
#	Line 341 | Line 690 | contains
690		end if
691		endif
692
344	–	if (FF_uses_GB) then
345	–	call check_gb_pair_FF(my_status)
346	–	if (my_status .ne. 0) then
347	–	thisStat = -1
348	–	haveSaneForceField = .false.
349	–	return
350	–	endif
351	–	endif
352	–
353	–	if (FF_uses_GB .and. FF_uses_LJ) then
354	–	endif
693		if (.not. haveNeighborList) then
694		!! Create neighbor lists
695		call expandNeighborList(nLocal, my_status)
#	Line 363 | Line 701 | contains
701		haveNeighborList = .true.
702		endif
703
366	–
367	–
704		end subroutine init_FF
369	–
705
706	+
707		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
708		!------------------------------------------------------------->
709	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
709	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
710		do_pot_c, do_stress_c, error)
711		!! Position array provided by C, dimensioned by getNlocal
712		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 379 | Line 715 | contains
715		!! Rotation Matrix for each long range particle in simulation.
716		real( kind = dp), dimension(9, nLocal) :: A
717		!! Unit vectors for dipoles (lab frame)
718	<	real( kind = dp ), dimension(3,nLocal) :: u_l
718	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
719		!! Force array provided by C, dimensioned by getNlocal
720		real ( kind = dp ), dimension(3,nLocal) :: f
721		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 387 | Line 723 | contains
723
724		!! Stress Tensor
725		real( kind = dp), dimension(9) :: tau
726	<	real ( kind = dp ) :: pot
726	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
727		logical ( kind = 2) :: do_pot_c, do_stress_c
728		logical :: do_pot
729		logical :: do_stress
730		logical :: in_switching_region
731		#ifdef IS_MPI
732	<	real( kind = DP ) :: pot_local
732	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
733		integer :: nAtomsInRow
734		integer :: nAtomsInCol
735		integer :: nprocs
#	Line 417 | Line 753 | contains
753		integer :: localError
754		integer :: propPack_i, propPack_j
755		integer :: loopStart, loopEnd, loop
756	+	integer :: iHash
757	+	integer :: ig
758	+
759
421	–	real(kind=dp) :: listSkin = 1.0
422	–
760		!! initialize local variables
761	<
761	>
762		#ifdef IS_MPI
763		pot_local = 0.0_dp
764		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 431 | 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 439 | 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	<
793	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) 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	<
792	>
793	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
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 483 | 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 500 | 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 510 | 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 527 | 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 536 | 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 560 | Line 899 | contains
899		end if
900		neighborListSize = size(list)
901		endif
902	<
902	>
903		list(nlist) = j
904		endif
905	<
905	>
906		if (loop .eq. PAIR_LOOP) then
907		vij = 0.0d0
908		fij(1:3) = 0.0d0
909		endif
910	<
910	>
911		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
912		in_switching_region)
913	<
913	>
914		n_in_j = groupStartCol(j+1) - groupStartCol(j)
915	<
915	>
916		do ia = groupStartRow(i), groupStartRow(i+1)-1
917	<
917	>
918		atom1 = groupListRow(ia)
919	<
919	>
920		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
921	<
921	>
922		atom2 = groupListCol(jb)
923	<
923	>
924		if (skipThisPair(atom1, atom2)) cycle inner
925
926		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 601 | Line 940 | contains
940		#ifdef IS_MPI
941		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
942		rgrpsq, d_grp, do_pot, do_stress, &
943	<	u_l, A, f, t, pot_local)
943	>	eFrame, A, f, t, pot_local)
944		#else
945		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
946		rgrpsq, d_grp, do_pot, do_stress, &
947	<	u_l, A, f, t, pot)
947	>	eFrame, A, f, t, pot)
948		#endif
949		else
950		#ifdef IS_MPI
951		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
952	<	do_pot, &
953	<	u_l, A, f, t, pot_local, vpair, fpair)
952	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
953	>	fpair, d_grp, rgrp)
954		#else
955		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
956	<	do_pot,  &
957	<	u_l, A, f, t, pot, vpair, fpair)
956	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
957	>	d_grp, rgrp)
958		#endif
959
960		vij = vij + vpair
#	Line 623 | Line 962 | contains
962		endif
963		enddo inner
964		enddo
965	<
965	>
966		if (loop .eq. PAIR_LOOP) then
967		if (in_switching_region) then
968		swderiv = vij*dswdr/rgrp
969		fij(1) = fij(1) + swderiv*d_grp(1)
970		fij(2) = fij(2) + swderiv*d_grp(2)
971		fij(3) = fij(3) + swderiv*d_grp(3)
972	<
972	>
973		do ia=groupStartRow(i), groupStartRow(i+1)-1
974		atom1=groupListRow(ia)
975		mf = mfactRow(atom1)
#	Line 644 | Line 983 | contains
983		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
984		#endif
985		enddo
986	<
986	>
987		do jb=groupStartCol(j), groupStartCol(j+1)-1
988		atom2=groupListCol(jb)
989		mf = mfactCol(atom2)
#	Line 659 | Line 998 | contains
998		#endif
999		enddo
1000		endif
1001	<
1001	>
1002		if (do_stress) call add_stress_tensor(d_grp, fij)
1003		endif
1004		end if
1005		enddo
1006	+
1007		enddo outer
1008	<
1008	>
1009		if (update_nlist) then
1010		#ifdef IS_MPI
1011		point(nGroupsInRow + 1) = nlist + 1
#	Line 679 | Line 1019 | contains
1019		update_nlist = .false.
1020		endif
1021		endif
1022	<
1022	>
1023		if (loop .eq. PREPAIR_LOOP) then
1024		call do_preforce(nlocal, pot)
1025		endif
1026	<
1026	>
1027		enddo
1028	<
1028	>
1029		!! Do timing
1030		#ifdef PROFILE
1031		call cpu_time(forceTimeFinal)
1032		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1033		#endif
1034	<
1034	>
1035		#ifdef IS_MPI
1036		!!distribute forces
1037	<
1037	>
1038		f_temp = 0.0_dp
1039		call scatter(f_Row,f_temp,plan_atom_row_3d)
1040		do i = 1,nlocal
1041		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1042		end do
1043	<
1043	>
1044		f_temp = 0.0_dp
1045		call scatter(f_Col,f_temp,plan_atom_col_3d)
1046		do i = 1,nlocal
1047		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1048		end do
1049	<
1050	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
1049	>
1050	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1051		t_temp = 0.0_dp
1052		call scatter(t_Row,t_temp,plan_atom_row_3d)
1053		do i = 1,nlocal
#	Line 715 | Line 1055 | contains
1055		end do
1056		t_temp = 0.0_dp
1057		call scatter(t_Col,t_temp,plan_atom_col_3d)
1058	<
1058	>
1059		do i = 1,nlocal
1060		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1061		end do
1062		endif
1063	<
1063	>
1064		if (do_pot) then
1065		! scatter/gather pot_row into the members of my column
1066	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1067	<
1066	>	do i = 1,LR_POT_TYPES
1067	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1068	>	end do
1069		! scatter/gather pot_local into all other procs
1070		! add resultant to get total pot
1071		do i = 1, nlocal
1072	<	pot_local = pot_local + pot_Temp(i)
1072	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1073	>	+ pot_Temp(1:LR_POT_TYPES,i)
1074		enddo
1075	<
1075	>
1076		pot_Temp = 0.0_DP
1077	<
1078	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1077	>	do i = 1,LR_POT_TYPES
1078	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1079	>	end do
1080		do i = 1, nlocal
1081	<	pot_local = pot_local + pot_Temp(i)
1081	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1082	>	+ pot_Temp(1:LR_POT_TYPES,i)
1083		enddo
1084	<
1084	>
1085		endif
1086		#endif
1087	<
1088	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1089	<
746	<	if (FF_uses_RF .and. SIM_uses_RF) then
1087	>
1088	>	if (SIM_requires_postpair_calc) then
1089	>	do i = 1, nlocal
1090
1091	<	#ifdef IS_MPI
1092	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1093	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1094	<	do i = 1,nlocal
752	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
753	<	end do
754	<	#endif
1091	>	! we loop only over the local atoms, so we don't need row and column
1092	>	! lookups for the types
1093	>
1094	>	me_i = atid(i)
1095
1096	<	do i = 1, nLocal
1097	<
1098	<	rfpot = 0.0_DP
1096	>	! is the atom electrostatic?  See if it would have an
1097	>	! electrostatic interaction with itself
1098	>	iHash = InteractionHash(me_i,me_i)
1099	>
1100	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1101		#ifdef IS_MPI
1102	<	me_i = atid_row(i)
1102	>	call rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1103	>	t, do_pot)
1104		#else
1105	<	me_i = atid(i)
1105	>	call rf_self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1106	>	t, do_pot)
1107		#endif
1108	<
1109	<	if (PropertyMap(me_i)%is_DP) then
766	<
767	<	mu_i = PropertyMap(me_i)%dipole_moment
768	<
769	<	!! The reaction field needs to include a self contribution
770	<	!! to the field:
771	<	call accumulate_self_rf(i, mu_i, u_l)
772	<	!! Get the reaction field contribution to the
773	<	!! potential and torques:
774	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
775	<	#ifdef IS_MPI
776	<	pot_local = pot_local + rfpot
777	<	#else
778	<	pot = pot + rfpot
779	<
780	<	#endif
781	<	endif
782	<	enddo
783	<	endif
1108	>	endif
1109	>	enddo
1110		endif
1111
786	–
1112		#ifdef IS_MPI
1113
1114		if (do_pot) then
1115	<	pot = pot + pot_local
1116	<	!! we assume the c code will do the allreduce to get the total potential
792	<	!! we could do it right here if we needed to...
1115	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1116	>	mpi_comm_world,mpi_err)
1117		endif
1118
1119		if (do_stress) then
#	Line 807 | Line 1131 | contains
1131		endif
1132
1133		#endif
1134	<
1134	>
1135		end subroutine do_force_loop
1136	<
1136	>
1137		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1138	<	u_l, A, f, t, pot, vpair, fpair)
1138	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1139
1140	<	real( kind = dp ) :: pot, vpair, sw
1140	>	real( kind = dp ) :: vpair, sw
1141	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1142		real( kind = dp ), dimension(3) :: fpair
1143		real( kind = dp ), dimension(nLocal)   :: mfact
1144	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1144	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1145		real( kind = dp ), dimension(9,nLocal) :: A
1146		real( kind = dp ), dimension(3,nLocal) :: f
1147		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 824 | Line 1149 | contains
1149		logical, intent(inout) :: do_pot
1150		integer, intent(in) :: i, j
1151		real ( kind = dp ), intent(inout) :: rijsq
1152	<	real ( kind = dp )                :: r
1152	>	real ( kind = dp ), intent(inout) :: r_grp
1153		real ( kind = dp ), intent(inout) :: d(3)
1154	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1155	+	real ( kind = dp ) :: r
1156		integer :: me_i, me_j
1157
1158	+	integer :: iHash
1159	+
1160		r = sqrt(rijsq)
1161		vpair = 0.0d0
1162		fpair(1:3) = 0.0d0
#	Line 839 | Line 1168 | contains
1168		me_i = atid(i)
1169		me_j = atid(j)
1170		#endif
1171	<
1172	<	if (FF_uses_LJ .and. SIM_uses_LJ) then
1173	<
1174	<	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
1175	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1176	<	endif
848	<
1171	>
1172	>	iHash = InteractionHash(me_i, me_j)
1173	>
1174	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1175	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1176	>	pot(VDW_POT), f, do_pot)
1177		endif
1178	<
1179	<	if (FF_uses_charges .and. SIM_uses_charges) then
1180	<
1181	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
854	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
855	<	endif
856	<
1178	>
1179	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1180	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1181	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1182		endif
858	–
859	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
860	–
861	–	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
862	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
863	–	do_pot)
864	–	if (FF_uses_RF .and. SIM_uses_RF) then
865	–	call accumulate_rf(i, j, r, u_l, sw)
866	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
867	–	endif
868	–	endif
1183
1184	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1185	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1186	+	pot(HB_POT), A, f, t, do_pot)
1187		endif
1188
1189	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1189	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1190	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1191	>	pot(HB_POT), A, f, t, do_pot)
1192	>	endif
1193
1194	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1195	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
1196	<	do_pot)
1197	<	endif
1194	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1195	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1196	>	pot(VDW_POT), A, f, t, do_pot)
1197	>	endif
1198	>
1199	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1200	>	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1201	>	pot(VDW_POT), A, f, t, do_pot)
1202	>	endif
1203
1204	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1205	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1206	+	pot(METALLIC_POT), f, do_pot)
1207		endif
1208
1209	<
1210	<	if (FF_uses_GB .and. SIM_uses_GB) then
1211	<
884	<	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
885	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
886	<	do_pot)
887	<	endif
888	<
1209	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1210	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1211	>	pot(VDW_POT), A, f, t, do_pot)
1212		endif
1213	<
1214	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1215	<
1216	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
894	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
895	<	do_pot)
896	<	endif
897	<
1213	>
1214	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1215	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1216	>	pot(VDW_POT), A, f, t, do_pot)
1217		endif
1218
1219		end subroutine do_pair
1220
1221		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1222	<	do_pot, do_stress, u_l, A, f, t, pot)
1222	>	do_pot, do_stress, eFrame, A, f, t, pot)
1223
1224	<	real( kind = dp ) :: pot, sw
1225	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1226	<	real (kind=dp), dimension(9,nLocal) :: A
1227	<	real (kind=dp), dimension(3,nLocal) :: f
1228	<	real (kind=dp), dimension(3,nLocal) :: t
1229	<
911	<	logical, intent(inout) :: do_pot, do_stress
912	<	integer, intent(in) :: i, j
913	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
914	<	real ( kind = dp )                :: r, rc
915	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
916	<
917	<	logical :: is_EAM_i, is_EAM_j
918	<
919	<	integer :: me_i, me_j
920	<
1224	>	real( kind = dp ) :: sw
1225	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1226	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1227	>	real (kind=dp), dimension(9,nLocal) :: A
1228	>	real (kind=dp), dimension(3,nLocal) :: f
1229	>	real (kind=dp), dimension(3,nLocal) :: t
1230
1231	+	logical, intent(inout) :: do_pot, do_stress
1232	+	integer, intent(in) :: i, j
1233	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1234	+	real ( kind = dp )                :: r, rc
1235	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1236	+
1237	+	integer :: me_i, me_j, iHash
1238	+
1239		r = sqrt(rijsq)
923	–	if (SIM_uses_molecular_cutoffs) then
924	–	rc = sqrt(rcijsq)
925	–	else
926	–	rc = r
927	–	endif
928	–
1240
1241		#ifdef IS_MPI
1242	<	me_i = atid_row(i)
1243	<	me_j = atid_col(j)
1242	>	me_i = atid_row(i)
1243	>	me_j = atid_col(j)
1244		#else
1245	<	me_i = atid(i)
1246	<	me_j = atid(j)
1245	>	me_i = atid(i)
1246	>	me_j = atid(j)
1247		#endif
937	–
938	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
939	–
940	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
941	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
942	–
943	–	endif
944	–
945	–	end subroutine do_prepair
946	–
947	–
948	–	subroutine do_preforce(nlocal,pot)
949	–	integer :: nlocal
950	–	real( kind = dp ) :: pot
951	–
952	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
953	–	call calc_EAM_preforce_Frho(nlocal,pot)
954	–	endif
955	–
956	–
957	–	end subroutine do_preforce
958	–
959	–
960	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
961	–
962	–	real (kind = dp), dimension(3) :: q_i
963	–	real (kind = dp), dimension(3) :: q_j
964	–	real ( kind = dp ), intent(out) :: r_sq
965	–	real( kind = dp ) :: d(3), scaled(3)
966	–	integer i
967	–
968	–	d(1:3) = q_j(1:3) - q_i(1:3)
969	–
970	–	! Wrap back into periodic box if necessary
971	–	if ( SIM_uses_PBC ) then
972	–
973	–	if( .not.boxIsOrthorhombic ) then
974	–	! calc the scaled coordinates.
975	–
976	–	scaled = matmul(HmatInv, d)
977	–
978	–	! wrap the scaled coordinates
979	–
980	–	scaled = scaled  - anint(scaled)
981	–
982	–
983	–	! calc the wrapped real coordinates from the wrapped scaled
984	–	! coordinates
985	–
986	–	d = matmul(Hmat,scaled)
987	–
988	–	else
989	–	! calc the scaled coordinates.
990	–
991	–	do i = 1, 3
992	–	scaled(i) = d(i) * HmatInv(i,i)
993	–
994	–	! wrap the scaled coordinates
995	–
996	–	scaled(i) = scaled(i) - anint(scaled(i))
997	–
998	–	! calc the wrapped real coordinates from the wrapped scaled
999	–	! coordinates
1000	–
1001	–	d(i) = scaled(i)*Hmat(i,i)
1002	–	enddo
1003	–	endif
1004	–
1005	–	endif
1006	–
1007	–	r_sq = dot_product(d,d)
1008	–
1009	–	end subroutine get_interatomic_vector
1010	–
1011	–	subroutine zero_work_arrays()
1012	–
1013	–	#ifdef IS_MPI
1014	–
1015	–	q_Row = 0.0_dp
1016	–	q_Col = 0.0_dp
1248
1249	<	q_group_Row = 0.0_dp
1250	<	q_group_Col = 0.0_dp
1251	<
1252	<	u_l_Row = 0.0_dp
1253	<	u_l_Col = 0.0_dp
1254	<
1255	<	A_Row = 0.0_dp
1256	<	A_Col = 0.0_dp
1257	<
1258	<	f_Row = 0.0_dp
1259	<	f_Col = 0.0_dp
1260	<	f_Temp = 0.0_dp
1261	<
1262	<	t_Row = 0.0_dp
1263	<	t_Col = 0.0_dp
1264	<	t_Temp = 0.0_dp
1265	<
1266	<	pot_Row = 0.0_dp
1267	<	pot_Col = 0.0_dp
1268	<	pot_Temp = 0.0_dp
1269	<
1270	<	rf_Row = 0.0_dp
1271	<	rf_Col = 0.0_dp
1272	<	rf_Temp = 0.0_dp
1273	<
1274	<	#endif
1275	<
1276	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1277	<	call clean_EAM()
1278	<	endif
1279	<
1280	<	rf = 0.0_dp
1281	<	tau_Temp = 0.0_dp
1282	<	virial_Temp = 0.0_dp
1283	<	end subroutine zero_work_arrays
1284	<
1285	<	function skipThisPair(atom1, atom2) result(skip_it)
1286	<	integer, intent(in) :: atom1
1287	<	integer, intent(in), optional :: atom2
1288	<	logical :: skip_it
1289	<	integer :: unique_id_1, unique_id_2
1290	<	integer :: me_i,me_j
1291	<	integer :: i
1292	<
1293	<	skip_it = .false.
1294	<
1295	<	!! there are a number of reasons to skip a pair or a particle
1296	<	!! mostly we do this to exclude atoms who are involved in short
1297	<	!! range interactions (bonds, bends, torsions), but we also need
1298	<	!! to exclude some overcounted interactions that result from
1299	<	!! the parallel decomposition
1300	<
1301	<	#ifdef IS_MPI
1302	<	!! in MPI, we have to look up the unique IDs for each atom
1303	<	unique_id_1 = AtomRowToGlobal(atom1)
1249	>	iHash = InteractionHash(me_i, me_j)
1250	>
1251	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1252	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1253	>	endif
1254	>
1255	>	end subroutine do_prepair
1256	>
1257	>
1258	>	subroutine do_preforce(nlocal,pot)
1259	>	integer :: nlocal
1260	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1261	>
1262	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1263	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1264	>	endif
1265	>
1266	>
1267	>	end subroutine do_preforce
1268	>
1269	>
1270	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1271	>
1272	>	real (kind = dp), dimension(3) :: q_i
1273	>	real (kind = dp), dimension(3) :: q_j
1274	>	real ( kind = dp ), intent(out) :: r_sq
1275	>	real( kind = dp ) :: d(3), scaled(3)
1276	>	integer i
1277	>
1278	>	d(1:3) = q_j(1:3) - q_i(1:3)
1279	>
1280	>	! Wrap back into periodic box if necessary
1281	>	if ( SIM_uses_PBC ) then
1282	>
1283	>	if( .not.boxIsOrthorhombic ) then
1284	>	! calc the scaled coordinates.
1285	>
1286	>	scaled = matmul(HmatInv, d)
1287	>
1288	>	! wrap the scaled coordinates
1289	>
1290	>	scaled = scaled  - anint(scaled)
1291	>
1292	>
1293	>	! calc the wrapped real coordinates from the wrapped scaled
1294	>	! coordinates
1295	>
1296	>	d = matmul(Hmat,scaled)
1297	>
1298	>	else
1299	>	! calc the scaled coordinates.
1300	>
1301	>	do i = 1, 3
1302	>	scaled(i) = d(i) * HmatInv(i,i)
1303	>
1304	>	! wrap the scaled coordinates
1305	>
1306	>	scaled(i) = scaled(i) - anint(scaled(i))
1307	>
1308	>	! calc the wrapped real coordinates from the wrapped scaled
1309	>	! coordinates
1310	>
1311	>	d(i) = scaled(i)*Hmat(i,i)
1312	>	enddo
1313	>	endif
1314	>
1315	>	endif
1316	>
1317	>	r_sq = dot_product(d,d)
1318	>
1319	>	end subroutine get_interatomic_vector
1320	>
1321	>	subroutine zero_work_arrays()
1322	>
1323	>	#ifdef IS_MPI
1324	>
1325	>	q_Row = 0.0_dp
1326	>	q_Col = 0.0_dp
1327	>
1328	>	q_group_Row = 0.0_dp
1329	>	q_group_Col = 0.0_dp
1330	>
1331	>	eFrame_Row = 0.0_dp
1332	>	eFrame_Col = 0.0_dp
1333	>
1334	>	A_Row = 0.0_dp
1335	>	A_Col = 0.0_dp
1336	>
1337	>	f_Row = 0.0_dp
1338	>	f_Col = 0.0_dp
1339	>	f_Temp = 0.0_dp
1340	>
1341	>	t_Row = 0.0_dp
1342	>	t_Col = 0.0_dp
1343	>	t_Temp = 0.0_dp
1344	>
1345	>	pot_Row = 0.0_dp
1346	>	pot_Col = 0.0_dp
1347	>	pot_Temp = 0.0_dp
1348	>
1349	>	rf_Row = 0.0_dp
1350	>	rf_Col = 0.0_dp
1351	>	rf_Temp = 0.0_dp
1352	>
1353	>	#endif
1354	>
1355	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1356	>	call clean_EAM()
1357	>	endif
1358	>
1359	>	rf = 0.0_dp
1360	>	tau_Temp = 0.0_dp
1361	>	virial_Temp = 0.0_dp
1362	>	end subroutine zero_work_arrays
1363	>
1364	>	function skipThisPair(atom1, atom2) result(skip_it)
1365	>	integer, intent(in) :: atom1
1366	>	integer, intent(in), optional :: atom2
1367	>	logical :: skip_it
1368	>	integer :: unique_id_1, unique_id_2
1369	>	integer :: me_i,me_j
1370	>	integer :: i
1371	>
1372	>	skip_it = .false.
1373	>
1374	>	!! there are a number of reasons to skip a pair or a particle
1375	>	!! mostly we do this to exclude atoms who are involved in short
1376	>	!! range interactions (bonds, bends, torsions), but we also need
1377	>	!! to exclude some overcounted interactions that result from
1378	>	!! the parallel decomposition
1379	>
1380	>	#ifdef IS_MPI
1381	>	!! in MPI, we have to look up the unique IDs for each atom
1382	>	unique_id_1 = AtomRowToGlobal(atom1)
1383		#else
1384	<	!! in the normal loop, the atom numbers are unique
1385	<	unique_id_1 = atom1
1384	>	!! in the normal loop, the atom numbers are unique
1385	>	unique_id_1 = atom1
1386		#endif
1387	<
1388	<	!! We were called with only one atom, so just check the global exclude
1389	<	!! list for this atom
1390	<	if (.not. present(atom2)) then
1391	<	do i = 1, nExcludes_global
1392	<	if (excludesGlobal(i) == unique_id_1) then
1393	<	skip_it = .true.
1394	<	return
1395	<	end if
1396	<	end do
1397	<	return
1398	<	end if
1399	<
1387	>
1388	>	!! We were called with only one atom, so just check the global exclude
1389	>	!! list for this atom
1390	>	if (.not. present(atom2)) then
1391	>	do i = 1, nExcludes_global
1392	>	if (excludesGlobal(i) == unique_id_1) then
1393	>	skip_it = .true.
1394	>	return
1395	>	end if
1396	>	end do
1397	>	return
1398	>	end if
1399	>
1400		#ifdef IS_MPI
1401	<	unique_id_2 = AtomColToGlobal(atom2)
1401	>	unique_id_2 = AtomColToGlobal(atom2)
1402		#else
1403	<	unique_id_2 = atom2
1403	>	unique_id_2 = atom2
1404		#endif
1405	<
1405	>
1406		#ifdef IS_MPI
1407	<	!! this situation should only arise in MPI simulations
1408	<	if (unique_id_1 == unique_id_2) then
1409	<	skip_it = .true.
1410	<	return
1411	<	end if
1412	<
1413	<	!! this prevents us from doing the pair on multiple processors
1414	<	if (unique_id_1 < unique_id_2) then
1415	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1416	<	skip_it = .true.
1417	<	return
1418	<	endif
1419	<	else
1420	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1421	<	skip_it = .true.
1422	<	return
1423	<	endif
1424	<	endif
1407	>	!! this situation should only arise in MPI simulations
1408	>	if (unique_id_1 == unique_id_2) then
1409	>	skip_it = .true.
1410	>	return
1411	>	end if
1412	>
1413	>	!! this prevents us from doing the pair on multiple processors
1414	>	if (unique_id_1 < unique_id_2) then
1415	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1416	>	skip_it = .true.
1417	>	return
1418	>	endif
1419	>	else
1420	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1421	>	skip_it = .true.
1422	>	return
1423	>	endif
1424	>	endif
1425		#endif
1426	<
1427	<	!! the rest of these situations can happen in all simulations:
1428	<	do i = 1, nExcludes_global
1429	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1430	<	(excludesGlobal(i) == unique_id_2)) then
1431	<	skip_it = .true.
1432	<	return
1433	<	endif
1434	<	enddo
1435	<
1436	<	do i = 1, nSkipsForAtom(atom1)
1437	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1438	<	skip_it = .true.
1439	<	return
1440	<	endif
1441	<	end do
1442	<
1443	<	return
1444	<	end function skipThisPair
1445	<
1446	<	function FF_UsesDirectionalAtoms() result(doesit)
1447	<	logical :: doesit
1448	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1449	<	FF_uses_GB .or. FF_uses_RF
1450	<	end function FF_UsesDirectionalAtoms
1451	<
1452	<	function FF_RequiresPrepairCalc() result(doesit)
1453	<	logical :: doesit
1454	<	doesit = FF_uses_EAM
1455	<	end function FF_RequiresPrepairCalc
1146	<
1147	<	function FF_RequiresPostpairCalc() result(doesit)
1148	<	logical :: doesit
1149	<	doesit = FF_uses_RF
1150	<	end function FF_RequiresPostpairCalc
1151	<
1426	>
1427	>	!! the rest of these situations can happen in all simulations:
1428	>	do i = 1, nExcludes_global
1429	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1430	>	(excludesGlobal(i) == unique_id_2)) then
1431	>	skip_it = .true.
1432	>	return
1433	>	endif
1434	>	enddo
1435	>
1436	>	do i = 1, nSkipsForAtom(atom1)
1437	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1438	>	skip_it = .true.
1439	>	return
1440	>	endif
1441	>	end do
1442	>
1443	>	return
1444	>	end function skipThisPair
1445	>
1446	>	function FF_UsesDirectionalAtoms() result(doesit)
1447	>	logical :: doesit
1448	>	doesit = FF_uses_DirectionalAtoms
1449	>	end function FF_UsesDirectionalAtoms
1450	>
1451	>	function FF_RequiresPrepairCalc() result(doesit)
1452	>	logical :: doesit
1453	>	doesit = FF_uses_EAM
1454	>	end function FF_RequiresPrepairCalc
1455	>
1456		#ifdef PROFILE
1457	<	function getforcetime() result(totalforcetime)
1458	<	real(kind=dp) :: totalforcetime
1459	<	totalforcetime = forcetime
1460	<	end function getforcetime
1457	>	function getforcetime() result(totalforcetime)
1458	>	real(kind=dp) :: totalforcetime
1459	>	totalforcetime = forcetime
1460	>	end function getforcetime
1461		#endif
1158	–
1159	–	!! This cleans componets of force arrays belonging only to fortran
1462
1463	<	subroutine add_stress_tensor(dpair, fpair)
1162	<
1163	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1164	<
1165	<	! because the d vector is the rj - ri vector, and
1166	<	! because fx, fy, fz are the force on atom i, we need a
1167	<	! negative sign here:
1168	<
1169	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1170	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1171	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1172	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1173	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1174	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1175	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1176	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1177	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1178	<
1179	<	virial_Temp = virial_Temp + &
1180	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1181	<
1182	<	end subroutine add_stress_tensor
1183	<
1184	<	end module doForces
1463	>	!! This cleans componets of force arrays belonging only to fortran
1464
1465	<	!! Interfaces for C programs to module....
1465	>	subroutine add_stress_tensor(dpair, fpair)
1466
1467	<	subroutine initFortranFF(LJMIXPOLICY, use_RF_c, thisStat)
1189	<	use doForces, ONLY: init_FF
1190	<	integer, intent(in) :: LJMIXPOLICY
1191	<	logical, intent(in) :: use_RF_c
1467	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1468
1469	<	integer, intent(out) :: thisStat
1470	<	call init_FF(LJMIXPOLICY, use_RF_c, thisStat)
1469	>	! because the d vector is the rj - ri vector, and
1470	>	! because fx, fy, fz are the force on atom i, we need a
1471	>	! negative sign here:
1472
1473	<	end subroutine initFortranFF
1473	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1474	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1475	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1476	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1477	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1478	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1479	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1480	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1481	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1482
1483	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1484	<	do_pot_c, do_stress_c, error)
1200	<
1201	<	use definitions, ONLY: dp
1202	<	use simulation
1203	<	use doForces, ONLY: do_force_loop
1204	<	!! Position array provided by C, dimensioned by getNlocal
1205	<	real ( kind = dp ), dimension(3, nLocal) :: q
1206	<	!! molecular center-of-mass position array
1207	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1208	<	!! Rotation Matrix for each long range particle in simulation.
1209	<	real( kind = dp), dimension(9, nLocal) :: A
1210	<	!! Unit vectors for dipoles (lab frame)
1211	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1212	<	!! Force array provided by C, dimensioned by getNlocal
1213	<	real ( kind = dp ), dimension(3,nLocal) :: f
1214	<	!! Torsion array provided by C, dimensioned by getNlocal
1215	<	real( kind = dp ), dimension(3,nLocal) :: t
1483	>	virial_Temp = virial_Temp + &
1484	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1485
1486	<	!! Stress Tensor
1487	<	real( kind = dp), dimension(9) :: tau
1488	<	real ( kind = dp ) :: pot
1220	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1221	<	integer :: error
1222	<
1223	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1224	<	do_pot_c, do_stress_c, error)
1225	<
1226	<	end subroutine doForceloop
1486	>	end subroutine add_stress_tensor
1487	>
1488	>	end module doForces

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