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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1636 by chrisfen, Fri Oct 22 22:54:01 2004 UTC vs.
Revision 2367 by kdaily, Fri Oct 14 15:44:37 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 1.4 2004-10-22 22:53:57 chrisfen Exp $, $Date: 2004-10-22 22:53:57 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $
48	>	!! @version $Id: doForces.F90,v 1.58 2005-10-14 15:44:37 kdaily Exp $, $Date: 2005-10-14 15:44:37 $, $Name: not supported by cvs2svn $, $Revision: 1.58 $
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
59	>	use sticky
60	>	use electrostatic_module
61	>	use reaction_field_module
62		use gb_pair
63		use shapes
64		use vector_class
#	Line 32 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79
80	+
81		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
82		INTEGER, PARAMETER:: PAIR_LOOP    = 2
83
39	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
42	–	logical, save :: havePropertyMap = .false.
86		logical, save :: haveSaneForceField = .false.
87	<
87	>	logical, save :: haveInteractionHash = .false.
88	>	logical, save :: haveGtypeCutoffMap = .false.
89	>	logical, save :: haveDefaultCutoffs = .false.
90	>	logical, save :: haveRlist = .false.
91	>
92		logical, save :: FF_uses_DirectionalAtoms
93	<	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
93	>	logical, save :: FF_uses_Dipoles
94		logical, save :: FF_uses_GayBerne
95		logical, save :: FF_uses_EAM
53	–	logical, save :: FF_uses_Shapes
54	–	logical, save :: FF_uses_FLARB
55	–	logical, save :: FF_uses_RF
96
97		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
98		logical, save :: SIM_uses_EAM
65	–	logical, save :: SIM_uses_Shapes
66	–	logical, save :: SIM_uses_FLARB
67	–	logical, save :: SIM_uses_RF
99		logical, save :: SIM_requires_postpair_calc
100		logical, save :: SIM_requires_prepair_calc
101		logical, save :: SIM_uses_PBC
71	–	logical, save :: SIM_uses_molecular_cutoffs
102
103	<	real(kind=dp), save :: rlist, rlistsq
103	>	integer, save :: electrostaticSummationMethod
104
105		public :: init_FF
106	+	public :: setDefaultCutoffs
107		public :: do_force_loop
108	<	public :: setRlistDF
108	>	public :: createInteractionHash
109	>	public :: createGtypeCutoffMap
110	>	public :: getStickyCut
111	>	public :: getStickyPowerCut
112	>	public :: getGayBerneCut
113	>	public :: getEAMCut
114	>	public :: getShapeCut
115
116		#ifdef PROFILE
117		public :: getforcetime
#	Line 82 | Line 119 | module doForces
119		real :: forceTimeInitial, forceTimeFinal
120		integer :: nLoops
121		#endif
122	+
123	+	!! Variables for cutoff mapping and interaction mapping
124	+	! Bit hash to determine pair-pair interactions.
125	+	integer, dimension(:,:), allocatable :: InteractionHash
126	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
127	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
128	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
129
130	<	type :: Properties
131	<	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
130	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
131	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
132
133	<	type(Properties), dimension(:),allocatable :: PropertyMap
133	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
134	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
135	>	type ::gtypeCutoffs
136	>	real(kind=dp) :: rcut
137	>	real(kind=dp) :: rcutsq
138	>	real(kind=dp) :: rlistsq
139	>	end type gtypeCutoffs
140	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
141
142	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
143	+	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
144	+	real(kind=dp),save :: listSkin
145	+
146		contains
147
148	<	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)
148	>	subroutine createInteractionHash(status)
149		integer :: nAtypes
150	<	integer :: status
150	>	integer, intent(out) :: status
151		integer :: i
152	<	logical :: thisProperty
153	<	real (kind=DP) :: thisDPproperty
152	>	integer :: j
153	>	integer :: iHash
154	>	!! Test Types
155	>	logical :: i_is_LJ
156	>	logical :: i_is_Elect
157	>	logical :: i_is_Sticky
158	>	logical :: i_is_StickyP
159	>	logical :: i_is_GB
160	>	logical :: i_is_EAM
161	>	logical :: i_is_Shape
162	>	logical :: j_is_LJ
163	>	logical :: j_is_Elect
164	>	logical :: j_is_Sticky
165	>	logical :: j_is_StickyP
166	>	logical :: j_is_GB
167	>	logical :: j_is_EAM
168	>	logical :: j_is_Shape
169	>	real(kind=dp) :: myRcut
170
171	<	status = 0
171	>	status = 0
172
173	+	if (.not. associated(atypes)) then
174	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
175	+	status = -1
176	+	return
177	+	endif
178	+
179		nAtypes = getSize(atypes)
180	<
180	>
181		if (nAtypes == 0) then
182		status = -1
183		return
184		end if
185	<
186	<	if (.not. allocated(PropertyMap)) then
187	<	allocate(PropertyMap(nAtypes))
185	>
186	>	if (.not. allocated(InteractionHash)) then
187	>	allocate(InteractionHash(nAtypes,nAtypes))
188	>	else
189	>	deallocate(InteractionHash)
190	>	allocate(InteractionHash(nAtypes,nAtypes))
191		endif
192
193	+	if (.not. allocated(atypeMaxCutoff)) then
194	+	allocate(atypeMaxCutoff(nAtypes))
195	+	else
196	+	deallocate(atypeMaxCutoff)
197	+	allocate(atypeMaxCutoff(nAtypes))
198	+	endif
199	+
200		do i = 1, nAtypes
201	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
202	<	PropertyMap(i)%is_Directional = thisProperty
201	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
202	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
203	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
204	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
205	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
206	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
207	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
208
209	<	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
209	>	do j = i, nAtypes
210
211	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
212	<	PropertyMap(i)%is_Charge = thisProperty
146	<
147	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
148	<	PropertyMap(i)%is_Dipole = thisProperty
211	>	iHash = 0
212	>	myRcut = 0.0_dp
213
214	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
215	<	PropertyMap(i)%is_Sticky = thisProperty
216	<
217	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
218	<	PropertyMap(i)%is_GayBerne = thisProperty
219	<
220	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
157	<	PropertyMap(i)%is_EAM = thisProperty
214	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
215	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
216	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
217	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
218	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
219	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
220	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
221
222	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
223	<	PropertyMap(i)%is_Shape = thisProperty
222	>	if (i_is_LJ .and. j_is_LJ) then
223	>	iHash = ior(iHash, LJ_PAIR)
224	>	endif
225	>
226	>	if (i_is_Elect .and. j_is_Elect) then
227	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
228	>	endif
229	>
230	>	if (i_is_Sticky .and. j_is_Sticky) then
231	>	iHash = ior(iHash, STICKY_PAIR)
232	>	endif
233
234	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
235	<	PropertyMap(i)%is_FLARB = thisProperty
234	>	if (i_is_StickyP .and. j_is_StickyP) then
235	>	iHash = ior(iHash, STICKYPOWER_PAIR)
236	>	endif
237	>
238	>	if (i_is_EAM .and. j_is_EAM) then
239	>	iHash = ior(iHash, EAM_PAIR)
240	>	endif
241	>
242	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
243	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
244	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
245	>
246	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
247	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
248	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
249	>
250	>
251	>	InteractionHash(i,j) = iHash
252	>	InteractionHash(j,i) = iHash
253	>
254	>	end do
255	>
256		end do
257
258	<	havePropertyMap = .true.
258	>	haveInteractionHash = .true.
259	>	end subroutine createInteractionHash
260
261	<	end subroutine createPropertyMap
261	>	subroutine createGtypeCutoffMap(stat)
262	>
263	>	integer, intent(out), optional :: stat
264	>	logical :: i_is_LJ
265	>	logical :: i_is_Elect
266	>	logical :: i_is_Sticky
267	>	logical :: i_is_StickyP
268	>	logical :: i_is_GB
269	>	logical :: i_is_EAM
270	>	logical :: i_is_Shape
271	>	logical :: GtypeFound
272	>
273	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
274	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
275	>	integer :: nGroupsInRow
276	>	integer :: nGroupsInCol
277	>	integer :: nGroupTypesRow,nGroupTypesCol
278	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
279	>	real(kind=dp) :: biggestAtypeCutoff
280	>
281	>	stat = 0
282	>	if (.not. haveInteractionHash) then
283	>	call createInteractionHash(myStatus)
284	>	if (myStatus .ne. 0) then
285	>	write(default_error, *) 'createInteractionHash failed in doForces!'
286	>	stat = -1
287	>	return
288	>	endif
289	>	endif
290	>	#ifdef IS_MPI
291	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
292	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
293	>	#endif
294	>	nAtypes = getSize(atypes)
295	>	! Set all of the initial cutoffs to zero.
296	>	atypeMaxCutoff = 0.0_dp
297	>	do i = 1, nAtypes
298	>	if (SimHasAtype(i)) then
299	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
300	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
301	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
302	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
303	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
304	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
305	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
306	>
307	>
308	>	if (haveDefaultCutoffs) then
309	>	atypeMaxCutoff(i) = defaultRcut
310	>	else
311	>	if (i_is_LJ) then
312	>	thisRcut = getSigma(i) * 2.5_dp
313	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
314	>	endif
315	>	if (i_is_Elect) then
316	>	thisRcut = defaultRcut
317	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
318	>	endif
319	>	if (i_is_Sticky) then
320	>	thisRcut = getStickyCut(i)
321	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
322	>	endif
323	>	if (i_is_StickyP) then
324	>	thisRcut = getStickyPowerCut(i)
325	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
326	>	endif
327	>	if (i_is_GB) then
328	>	thisRcut = getGayBerneCut(i)
329	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
330	>	endif
331	>	if (i_is_EAM) then
332	>	thisRcut = getEAMCut(i)
333	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
334	>	endif
335	>	if (i_is_Shape) then
336	>	thisRcut = getShapeCut(i)
337	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
338	>	endif
339	>	endif
340	>
341	>
342	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
343	>	biggestAtypeCutoff = atypeMaxCutoff(i)
344	>	endif
345	>
346	>	endif
347	>	enddo
348	>
349	>
350	>
351	>	istart = 1
352	>	jstart = 1
353	>	#ifdef IS_MPI
354	>	iend = nGroupsInRow
355	>	jend = nGroupsInCol
356	>	#else
357	>	iend = nGroups
358	>	jend = nGroups
359	>	#endif
360	>
361	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
362	>	if(.not.allocated(groupToGtypeRow)) then
363	>	!  allocate(groupToGtype(iend))
364	>	allocate(groupToGtypeRow(iend))
365	>	else
366	>	deallocate(groupToGtypeRow)
367	>	allocate(groupToGtypeRow(iend))
368	>	endif
369	>	if(.not.allocated(groupMaxCutoffRow)) then
370	>	allocate(groupMaxCutoffRow(iend))
371	>	else
372	>	deallocate(groupMaxCutoffRow)
373	>	allocate(groupMaxCutoffRow(iend))
374	>	end if
375	>
376	>	if(.not.allocated(gtypeMaxCutoffRow)) then
377	>	allocate(gtypeMaxCutoffRow(iend))
378	>	else
379	>	deallocate(gtypeMaxCutoffRow)
380	>	allocate(gtypeMaxCutoffRow(iend))
381	>	endif
382	>
383	>
384	>	#ifdef IS_MPI
385	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
386	>	if(.not.associated(groupToGtypeCol)) then
387	>	allocate(groupToGtypeCol(jend))
388	>	else
389	>	deallocate(groupToGtypeCol)
390	>	allocate(groupToGtypeCol(jend))
391	>	end if
392	>
393	>	if(.not.associated(groupToGtypeCol)) then
394	>	allocate(groupToGtypeCol(jend))
395	>	else
396	>	deallocate(groupToGtypeCol)
397	>	allocate(groupToGtypeCol(jend))
398	>	end if
399	>	if(.not.associated(gtypeMaxCutoffCol)) then
400	>	allocate(gtypeMaxCutoffCol(jend))
401	>	else
402	>	deallocate(gtypeMaxCutoffCol)
403	>	allocate(gtypeMaxCutoffCol(jend))
404	>	end if
405	>
406	>	groupMaxCutoffCol = 0.0_dp
407	>	gtypeMaxCutoffCol = 0.0_dp
408	>
409	>	#endif
410	>	groupMaxCutoffRow = 0.0_dp
411	>	gtypeMaxCutoffRow = 0.0_dp
412	>
413	>
414	>	!! first we do a single loop over the cutoff groups to find the
415	>	!! largest cutoff for any atypes present in this group.  We also
416	>	!! create gtypes at this point.
417	>
418	>	tol = 1.0d-6
419	>	nGroupTypesRow = 0
420	>
421	>	do i = istart, iend
422	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
423	>	groupMaxCutoffRow(i) = 0.0_dp
424	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
425	>	atom1 = groupListRow(ia)
426	>	#ifdef IS_MPI
427	>	me_i = atid_row(atom1)
428	>	#else
429	>	me_i = atid(atom1)
430	>	#endif
431	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
432	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
433	>	endif
434	>	enddo
435
436	+	if (nGroupTypesRow.eq.0) then
437	+	nGroupTypesRow = nGroupTypesRow + 1
438	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
439	+	groupToGtypeRow(i) = nGroupTypesRow
440	+	else
441	+	GtypeFound = .false.
442	+	do g = 1, nGroupTypesRow
443	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
444	+	groupToGtypeRow(i) = g
445	+	GtypeFound = .true.
446	+	endif
447	+	enddo
448	+	if (.not.GtypeFound) then
449	+	nGroupTypesRow = nGroupTypesRow + 1
450	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
451	+	groupToGtypeRow(i) = nGroupTypesRow
452	+	endif
453	+	endif
454	+	enddo
455	+
456	+	#ifdef IS_MPI
457	+	do j = jstart, jend
458	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
459	+	groupMaxCutoffCol(j) = 0.0_dp
460	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
461	+	atom1 = groupListCol(ja)
462	+
463	+	me_j = atid_col(atom1)
464	+
465	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
466	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
467	+	endif
468	+	enddo
469	+
470	+	if (nGroupTypesCol.eq.0) then
471	+	nGroupTypesCol = nGroupTypesCol + 1
472	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
473	+	groupToGtypeCol(j) = nGroupTypesCol
474	+	else
475	+	GtypeFound = .false.
476	+	do g = 1, nGroupTypesCol
477	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
478	+	groupToGtypeCol(j) = g
479	+	GtypeFound = .true.
480	+	endif
481	+	enddo
482	+	if (.not.GtypeFound) then
483	+	nGroupTypesCol = nGroupTypesCol + 1
484	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
485	+	groupToGtypeCol(j) = nGroupTypesCol
486	+	endif
487	+	endif
488	+	enddo
489	+
490	+	#else
491	+	! Set pointers to information we just found
492	+	nGroupTypesCol = nGroupTypesRow
493	+	groupToGtypeCol => groupToGtypeRow
494	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
495	+	groupMaxCutoffCol => groupMaxCutoffRow
496	+	#endif
497	+
498	+
499	+
500	+
501	+
502	+	!! allocate the gtypeCutoffMap here.
503	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
504	+	!! then we do a double loop over all the group TYPES to find the cutoff
505	+	!! map between groups of two types
506	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
507	+
508	+	do i = 1, nGroupTypesRow
509	+	do j = 1, nGroupTypesCol
510	+
511	+	select case(cutoffPolicy)
512	+	case(TRADITIONAL_CUTOFF_POLICY)
513	+	thisRcut = tradRcut
514	+	case(MIX_CUTOFF_POLICY)
515	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
516	+	case(MAX_CUTOFF_POLICY)
517	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
518	+	case default
519	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
520	+	return
521	+	end select
522	+	gtypeCutoffMap(i,j)%rcut = thisRcut
523	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
524	+	skin = defaultRlist - defaultRcut
525	+	listSkin = skin ! set neighbor list skin thickness
526	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
527	+
528	+	! sanity check
529	+
530	+	if (haveDefaultCutoffs) then
531	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
532	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
533	+	endif
534	+	endif
535	+	enddo
536	+	enddo
537	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
538	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
539	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
540	+	#ifdef IS_MPI
541	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
542	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
543	+	#endif
544	+	groupMaxCutoffCol => null()
545	+	gtypeMaxCutoffCol => null()
546	+
547	+	haveGtypeCutoffMap = .true.
548	+	end subroutine createGtypeCutoffMap
549	+
550	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
551	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
552	+	integer, intent(in) :: cutPolicy
553	+
554	+	defaultRcut = defRcut
555	+	defaultRsw = defRsw
556	+	defaultRlist = defRlist
557	+	cutoffPolicy = cutPolicy
558	+
559	+	haveDefaultCutoffs = .true.
560	+	end subroutine setDefaultCutoffs
561	+
562	+	subroutine setCutoffPolicy(cutPolicy)
563	+
564	+	integer, intent(in) :: cutPolicy
565	+	cutoffPolicy = cutPolicy
566	+	call createGtypeCutoffMap()
567	+	end subroutine setCutoffPolicy
568	+
569	+
570		subroutine setSimVariables()
571		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()
572		SIM_uses_EAM = SimUsesEAM()
179	–	SIM_uses_Shapes = SimUsesShapes()
180	–	SIM_uses_FLARB = SimUsesFLARB()
181	–	SIM_uses_RF = SimUsesRF()
573		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
574		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
575		SIM_uses_PBC = SimUsesPBC()
#	Line 194 | Line 585 | contains
585		integer :: myStatus
586
587		error = 0
197	–
198	–	if (.not. havePropertyMap) then
588
589	<	myStatus = 0
589	>	if (.not. haveInteractionHash) then
590	>	myStatus = 0
591	>	call createInteractionHash(myStatus)
592	>	if (myStatus .ne. 0) then
593	>	write(default_error, *) 'createInteractionHash failed in doForces!'
594	>	error = -1
595	>	return
596	>	endif
597	>	endif
598
599	<	call createPropertyMap(myStatus)
600	<
599	>	if (.not. haveGtypeCutoffMap) then
600	>	myStatus = 0
601	>	call createGtypeCutoffMap(myStatus)
602		if (myStatus .ne. 0) then
603	<	write(default_error, *) 'createPropertyMap failed in doForces!'
603	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
604		error = -1
605		return
606		endif
#	Line 212 | Line 610 | contains
610		call setSimVariables()
611		endif
612
613	<	if (.not. haveRlist) then
614	<	write(default_error, *) 'rList has not been set in doForces!'
615	<	error = -1
616	<	return
617	<	endif
613	>	!  if (.not. haveRlist) then
614	>	!     write(default_error, *) 'rList has not been set in doForces!'
615	>	!     error = -1
616	>	!     return
617	>	!  endif
618
619		if (.not. haveNeighborList) then
620		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 239 | Line 637 | contains
637		#endif
638		return
639		end subroutine doReadyCheck
242	–
640
244	–	subroutine init_FF(use_RF_c, thisStat)
641
642	<	logical, intent(in) :: use_RF_c
642	>	subroutine init_FF(thisESM, thisStat)
643
644	+	integer, intent(in) :: thisESM
645		integer, intent(out) :: thisStat
646		integer :: my_status, nMatches
647		integer, pointer :: MatchList(:) => null()
#	Line 253 | Line 650 | contains
650		!! assume things are copacetic, unless they aren't
651		thisStat = 0
652
653	<	!! Fortran's version of a cast:
654	<	FF_uses_RF = use_RF_c
258	<
653	>	electrostaticSummationMethod = thisESM
654	>
655		!! init_FF is called *after* all of the atom types have been
656		!! defined in atype_module using the new_atype subroutine.
657		!!
658		!! this will scan through the known atypes and figure out what
659		!! interactions are used by the force field.
660	<
660	>
661		FF_uses_DirectionalAtoms = .false.
266	–	FF_uses_LennardJones = .false.
267	–	FF_uses_Electrostatic = .false.
268	–	FF_uses_Charges = .false.
662		FF_uses_Dipoles = .false.
270	–	FF_uses_Sticky = .false.
663		FF_uses_GayBerne = .false.
664		FF_uses_EAM = .false.
665	<	FF_uses_Shapes = .false.
274	<	FF_uses_FLARB = .false.
275	<
665	>
666		call getMatchingElementList(atypes, "is_Directional", .true., &
667		nMatches, MatchList)
668		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
669
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	–
670		call getMatchingElementList(atypes, "is_Dipole", .true., &
671		nMatches, MatchList)
672	<	if (nMatches .gt. 0) then
300	<	FF_uses_dipoles = .true.
301	<	FF_uses_electrostatic = .true.
302	<	FF_uses_DirectionalAtoms = .true.
303	<	endif
672	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
673
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	–
674		call getMatchingElementList(atypes, "is_GayBerne", .true., &
675		nMatches, MatchList)
676	<	if (nMatches .gt. 0) then
677	<	FF_uses_GayBerne = .true.
316	<	FF_uses_DirectionalAtoms = .true.
317	<	endif
318	<
676	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
677	>
678		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
679		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
680
329	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
330	–	nMatches, MatchList)
331	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
681
333	–	!! Assume sanity (for the sake of argument)
682		haveSaneForceField = .true.
683	<
684	<	!! check to make sure the FF_uses_RF setting makes sense
685	<
686	<	if (FF_uses_dipoles) then
687	<	if (FF_uses_RF) then
683	>
684	>	!! check to make sure the reaction field setting makes sense
685	>
686	>	if (FF_uses_Dipoles) then
687	>	if (electrostaticSummationMethod == REACTION_FIELD) then
688		dielect = getDielect()
689		call initialize_rf(dielect)
690		endif
691		else
692	<	if (FF_uses_RF) then
692	>	if (electrostaticSummationMethod == REACTION_FIELD) then
693		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
694		thisStat = -1
695		haveSaneForceField = .false.
696		return
697		endif
350	–	endif
351	–
352	–	if (FF_uses_sticky) then
353	–	call check_sticky_FF(my_status)
354	–	if (my_status /= 0) then
355	–	thisStat = -1
356	–	haveSaneForceField = .false.
357	–	return
358	–	end if
698		endif
699
700		if (FF_uses_EAM) then
701	<	call init_EAM_FF(my_status)
701	>	call init_EAM_FF(my_status)
702		if (my_status /= 0) then
703		write(default_error, *) "init_EAM_FF returned a bad status"
704		thisStat = -1
#	Line 377 | Line 716 | contains
716		endif
717		endif
718
380	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
381	–	endif
382	–
719		if (.not. haveNeighborList) then
720		!! Create neighbor lists
721		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 725 | contains
725		return
726		endif
727		haveNeighborList = .true.
728	<	endif
729	<
728	>	endif
729	>
730		end subroutine init_FF
395	–
731
732	+
733		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
734		!------------------------------------------------------------->
735	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
735	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
736		do_pot_c, do_stress_c, error)
737		!! Position array provided by C, dimensioned by getNlocal
738		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 741 | contains
741		!! Rotation Matrix for each long range particle in simulation.
742		real( kind = dp), dimension(9, nLocal) :: A
743		!! Unit vectors for dipoles (lab frame)
744	<	real( kind = dp ), dimension(3,nLocal) :: u_l
744	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
745		!! Force array provided by C, dimensioned by getNlocal
746		real ( kind = dp ), dimension(3,nLocal) :: f
747		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 413 | Line 749 | contains
749
750		!! Stress Tensor
751		real( kind = dp), dimension(9) :: tau
752	<	real ( kind = dp ) :: pot
752	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
753		logical ( kind = 2) :: do_pot_c, do_stress_c
754		logical :: do_pot
755		logical :: do_stress
756		logical :: in_switching_region
757		#ifdef IS_MPI
758	<	real( kind = DP ) :: pot_local
758	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
759		integer :: nAtomsInRow
760		integer :: nAtomsInCol
761		integer :: nprocs
#	Line 443 | Line 779 | contains
779		integer :: localError
780		integer :: propPack_i, propPack_j
781		integer :: loopStart, loopEnd, loop
782	+	integer :: iHash
783	+
784
447	–	real(kind=dp) :: listSkin = 1.0
448	–
785		!! initialize local variables
786	<
786	>
787		#ifdef IS_MPI
788		pot_local = 0.0_dp
789		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 793 | contains
793		#else
794		natoms = nlocal
795		#endif
796	<
796	>
797		call doReadyCheck(localError)
798		if ( localError .ne. 0 ) then
799		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 801 | contains
801		return
802		end if
803		call zero_work_arrays()
804	<
804	>
805		do_pot = do_pot_c
806		do_stress = do_stress_c
807	<
807	>
808		! Gather all information needed by all force loops:
809	<
809	>
810		#ifdef IS_MPI
811	<
811	>
812		call gather(q, q_Row, plan_atom_row_3d)
813		call gather(q, q_Col, plan_atom_col_3d)
814
815		call gather(q_group, q_group_Row, plan_group_row_3d)
816		call gather(q_group, q_group_Col, plan_group_col_3d)
817	<
817	>
818		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
819	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
820	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
821	<
819	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
820	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
821	>
822		call gather(A, A_Row, plan_atom_row_rotation)
823		call gather(A, A_Col, plan_atom_col_rotation)
824		endif
825	<
825	>
826		#endif
827	<
827	>
828		!! Begin force loop timing:
829		#ifdef PROFILE
830		call cpu_time(forceTimeInitial)
831		nloops = nloops + 1
832		#endif
833	<
833	>
834		loopEnd = PAIR_LOOP
835		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
836		loopStart = PREPAIR_LOOP
#	Line 509 | Line 845 | contains
845		if (loop .eq. loopStart) then
846		#ifdef IS_MPI
847		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
848	<	update_nlist)
848	>	update_nlist)
849		#else
850		call checkNeighborList(nGroups, q_group, listSkin, &
851	<	update_nlist)
851	>	update_nlist)
852		#endif
853		endif
854	<
854	>
855		if (update_nlist) then
856		!! save current configuration and construct neighbor list
857		#ifdef IS_MPI
#	Line 526 | Line 862 | contains
862		neighborListSize = size(list)
863		nlist = 0
864		endif
865	<
865	>
866		istart = 1
867		#ifdef IS_MPI
868		iend = nGroupsInRow
#	Line 536 | Line 872 | contains
872		outer: do i = istart, iend
873
874		if (update_nlist) point(i) = nlist + 1
875	<
875	>
876		n_in_i = groupStartRow(i+1) - groupStartRow(i)
877	<
877	>
878		if (update_nlist) then
879		#ifdef IS_MPI
880		jstart = 1
#	Line 553 | Line 889 | contains
889		! make sure group i has neighbors
890		if (jstart .gt. jend) cycle outer
891		endif
892	<
892	>
893		do jnab = jstart, jend
894		if (update_nlist) then
895		j = jnab
#	Line 562 | Line 898 | contains
898		endif
899
900		#ifdef IS_MPI
901	+	me_j = atid_col(j)
902		call get_interatomic_vector(q_group_Row(:,i), &
903		q_group_Col(:,j), d_grp, rgrpsq)
904		#else
905	+	me_j = atid(j)
906		call get_interatomic_vector(q_group(:,i), &
907		q_group(:,j), d_grp, rgrpsq)
908	<	#endif
908	>	#endif
909
910	<	if (rgrpsq < rlistsq) then
910	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
911		if (update_nlist) then
912		nlist = nlist + 1
913	<
913	>
914		if (nlist > neighborListSize) then
915		#ifdef IS_MPI
916		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 924 | contains
924		end if
925		neighborListSize = size(list)
926		endif
927	<
927	>
928		list(nlist) = j
929		endif
930	<
930	>
931		if (loop .eq. PAIR_LOOP) then
932		vij = 0.0d0
933		fij(1:3) = 0.0d0
934		endif
935	<
935	>
936		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
937		in_switching_region)
938	<
938	>
939		n_in_j = groupStartCol(j+1) - groupStartCol(j)
940	<
940	>
941		do ia = groupStartRow(i), groupStartRow(i+1)-1
942	<
942	>
943		atom1 = groupListRow(ia)
944	<
944	>
945		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
946	<
946	>
947		atom2 = groupListCol(jb)
948	<
948	>
949		if (skipThisPair(atom1, atom2)) cycle inner
950
951		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 627 | Line 965 | contains
965		#ifdef IS_MPI
966		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
967		rgrpsq, d_grp, do_pot, do_stress, &
968	<	u_l, A, f, t, pot_local)
968	>	eFrame, A, f, t, pot_local)
969		#else
970		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
971		rgrpsq, d_grp, do_pot, do_stress, &
972	<	u_l, A, f, t, pot)
972	>	eFrame, A, f, t, pot)
973		#endif
974		else
975		#ifdef IS_MPI
976		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
977		do_pot, &
978	<	u_l, A, f, t, pot_local, vpair, fpair)
978	>	eFrame, A, f, t, pot_local, vpair, fpair)
979		#else
980		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
981		do_pot,  &
982	<	u_l, A, f, t, pot, vpair, fpair)
982	>	eFrame, A, f, t, pot, vpair, fpair)
983		#endif
984
985		vij = vij + vpair
#	Line 649 | Line 987 | contains
987		endif
988		enddo inner
989		enddo
990	<
990	>
991		if (loop .eq. PAIR_LOOP) then
992		if (in_switching_region) then
993		swderiv = vij*dswdr/rgrp
994		fij(1) = fij(1) + swderiv*d_grp(1)
995		fij(2) = fij(2) + swderiv*d_grp(2)
996		fij(3) = fij(3) + swderiv*d_grp(3)
997	<
997	>
998		do ia=groupStartRow(i), groupStartRow(i+1)-1
999		atom1=groupListRow(ia)
1000		mf = mfactRow(atom1)
#	Line 670 | Line 1008 | contains
1008		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1009		#endif
1010		enddo
1011	<
1011	>
1012		do jb=groupStartCol(j), groupStartCol(j+1)-1
1013		atom2=groupListCol(jb)
1014		mf = mfactCol(atom2)
#	Line 685 | Line 1023 | contains
1023		#endif
1024		enddo
1025		endif
1026	<
1026	>
1027		if (do_stress) call add_stress_tensor(d_grp, fij)
1028		endif
1029		end if
1030		enddo
1031	+
1032		enddo outer
1033	<
1033	>
1034		if (update_nlist) then
1035		#ifdef IS_MPI
1036		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 1044 | contains
1044		update_nlist = .false.
1045		endif
1046		endif
1047	<
1047	>
1048		if (loop .eq. PREPAIR_LOOP) then
1049		call do_preforce(nlocal, pot)
1050		endif
1051	<
1051	>
1052		enddo
1053	<
1053	>
1054		!! Do timing
1055		#ifdef PROFILE
1056		call cpu_time(forceTimeFinal)
1057		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1058		#endif
1059	<
1059	>
1060		#ifdef IS_MPI
1061		!!distribute forces
1062	<
1062	>
1063		f_temp = 0.0_dp
1064		call scatter(f_Row,f_temp,plan_atom_row_3d)
1065		do i = 1,nlocal
1066		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1067		end do
1068	<
1068	>
1069		f_temp = 0.0_dp
1070		call scatter(f_Col,f_temp,plan_atom_col_3d)
1071		do i = 1,nlocal
1072		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1073		end do
1074	<
1074	>
1075		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1076		t_temp = 0.0_dp
1077		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 1080 | contains
1080		end do
1081		t_temp = 0.0_dp
1082		call scatter(t_Col,t_temp,plan_atom_col_3d)
1083	<
1083	>
1084		do i = 1,nlocal
1085		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1086		end do
1087		endif
1088	<
1088	>
1089		if (do_pot) then
1090		! scatter/gather pot_row into the members of my column
1091	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1092	<
1091	>	do i = 1,LR_POT_TYPES
1092	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1093	>	end do
1094		! scatter/gather pot_local into all other procs
1095		! add resultant to get total pot
1096		do i = 1, nlocal
1097	<	pot_local = pot_local + pot_Temp(i)
1097	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1098	>	+ pot_Temp(1:LR_POT_TYPES,i)
1099		enddo
1100	<
1100	>
1101		pot_Temp = 0.0_DP
1102	<
1103	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1102	>	do i = 1,LR_POT_TYPES
1103	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1104	>	end do
1105		do i = 1, nlocal
1106	<	pot_local = pot_local + pot_Temp(i)
1106	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1107	>	+ pot_Temp(1:LR_POT_TYPES,i)
1108		enddo
1109	<
1109	>
1110		endif
1111		#endif
1112	<
1112	>
1113		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1114	<
1115	<	if (FF_uses_RF .and. SIM_uses_RF) then
1116	<
1114	>
1115	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1116	>
1117		#ifdef IS_MPI
1118		call scatter(rf_Row,rf,plan_atom_row_3d)
1119		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 778 | Line 1121 | contains
1121		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1122		end do
1123		#endif
1124	<
1124	>
1125		do i = 1, nLocal
1126	<
1126	>
1127		rfpot = 0.0_DP
1128		#ifdef IS_MPI
1129		me_i = atid_row(i)
1130		#else
1131		me_i = atid(i)
1132		#endif
1133	+	iHash = InteractionHash(me_i,me_j)
1134
1135	<	if (PropertyMap(me_i)%is_Dipole) then
1136	<
1135	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1136	>
1137		mu_i = getDipoleMoment(me_i)
1138	<
1138	>
1139		!! The reaction field needs to include a self contribution
1140		!! to the field:
1141	<	call accumulate_self_rf(i, mu_i, u_l)
1141	>	call accumulate_self_rf(i, mu_i, eFrame)
1142		!! Get the reaction field contribution to the
1143		!! potential and torques:
1144	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1144	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1145		#ifdef IS_MPI
1146	<	pot_local = pot_local + rfpot
1146	>	pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot
1147		#else
1148	<	pot = pot + rfpot
1149	<
1148	>	pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot
1149	>
1150		#endif
1151	<	endif
1151	>	endif
1152		enddo
1153		endif
1154		endif
1155	<
1156	<
1155	>
1156	>
1157		#ifdef IS_MPI
1158	<
1158	>
1159		if (do_pot) then
1160	<	pot = pot + pot_local
1160	>	pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) &
1161	>	+ pot_local(1:LR_POT_TYPES)
1162		!! we assume the c code will do the allreduce to get the total potential
1163		!! we could do it right here if we needed to...
1164		endif
1165	<
1165	>
1166		if (do_stress) then
1167		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1168		mpi_comm_world,mpi_err)
1169		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1170		mpi_comm_world,mpi_err)
1171		endif
1172	<
1172	>
1173		#else
1174	<
1174	>
1175		if (do_stress) then
1176		tau = tau_Temp
1177		virial = virial_Temp
1178		endif
1179	<
1179	>
1180		#endif
1181	<
1181	>
1182		end subroutine do_force_loop
1183	<
1183	>
1184		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1185	<	u_l, A, f, t, pot, vpair, fpair)
1185	>	eFrame, A, f, t, pot, vpair, fpair)
1186
1187	<	real( kind = dp ) :: pot, vpair, sw
1187	>	real( kind = dp ) :: vpair, sw
1188	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1189		real( kind = dp ), dimension(3) :: fpair
1190		real( kind = dp ), dimension(nLocal)   :: mfact
1191	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1191	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1192		real( kind = dp ), dimension(9,nLocal) :: A
1193		real( kind = dp ), dimension(3,nLocal) :: f
1194		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 854 | Line 1200 | contains
1200		real ( kind = dp ), intent(inout) :: d(3)
1201		integer :: me_i, me_j
1202
1203	+	integer :: iHash
1204	+
1205		r = sqrt(rijsq)
1206		vpair = 0.0d0
1207		fpair(1:3) = 0.0d0
#	Line 865 | Line 1213 | contains
1213		me_i = atid(i)
1214		me_j = atid(j)
1215		#endif
868	–
869	–	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
870	–
871	–	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	–
876	–	endif
877	–
878	–	if (FF_uses_charges .and. SIM_uses_charges) then
879	–
880	–	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
881	–	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
882	–	pot, f, do_pot)
883	–	endif
884	–
885	–	endif
886	–
887	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
888	–
889	–	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
890	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
891	–	pot, u_l, f, t, do_pot)
892	–	if (FF_uses_RF .and. SIM_uses_RF) then
893	–	call accumulate_rf(i, j, r, u_l, sw)
894	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
895	–	endif
896	–	endif
1216
1217	+	iHash = InteractionHash(me_i, me_j)
1218	+
1219	+	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1220	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1221	+	pot(VDW_POT), f, do_pot)
1222		endif
1223
1224	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1224	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1225	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1226	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1227
1228	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1229	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1230	<	pot, A, f, t, do_pot)
1228	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1229	>
1230	>	! CHECK ME (RF needs to know about all electrostatic types)
1231	>	call accumulate_rf(i, j, r, eFrame, sw)
1232	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1233		endif
1234	<
1234	>
1235		endif
1236
1237	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1238	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1239	+	pot(HB_POT), A, f, t, do_pot)
1240	+	endif
1241
1242	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1243	<
1244	<	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	<
1242	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1243	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1244	>	pot(HB_POT), A, f, t, do_pot)
1245		endif
1246	+
1247	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1248	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1249	+	pot(VDW_POT), A, f, t, do_pot)
1250	+	endif
1251
1252	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1253	<
1254	<	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	<
1252	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1253	>	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1254	>	pot(VDW_POT), A, f, t, do_pot)
1255		endif
1256
1257	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1258	<
1259	<	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, u_l, f, t, do_pot)
935	<	endif
936	<
1257	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1258	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1259	>	pot(METALLIC_POT), f, do_pot)
1260		endif
1261	+
1262	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1263	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1264	+	pot(VDW_POT), A, f, t, do_pot)
1265	+	endif
1266	+
1267	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1268	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1269	+	pot(VDW_POT), A, f, t, do_pot)
1270	+	endif
1271
1272		end subroutine do_pair
1273
1274		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1275	<	do_pot, do_stress, u_l, A, f, t, pot)
1275	>	do_pot, do_stress, eFrame, A, f, t, pot)
1276
1277	<	real( kind = dp ) :: pot, sw
1278	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1279	<	real (kind=dp), dimension(9,nLocal) :: A
1280	<	real (kind=dp), dimension(3,nLocal) :: f
1281	<	real (kind=dp), dimension(3,nLocal) :: t
1282	<
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	<
1277	>	real( kind = dp ) :: sw
1278	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1279	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1280	>	real (kind=dp), dimension(9,nLocal) :: A
1281	>	real (kind=dp), dimension(3,nLocal) :: f
1282	>	real (kind=dp), dimension(3,nLocal) :: t
1283
1284	+	logical, intent(inout) :: do_pot, do_stress
1285	+	integer, intent(in) :: i, j
1286	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1287	+	real ( kind = dp )                :: r, rc
1288	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1289	+
1290	+	integer :: me_i, me_j, iHash
1291	+
1292		r = sqrt(rijsq)
962	–	if (SIM_uses_molecular_cutoffs) then
963	–	rc = sqrt(rcijsq)
964	–	else
965	–	rc = r
966	–	endif
967	–
1293
1294		#ifdef IS_MPI
1295	<	me_i = atid_row(i)
1296	<	me_j = atid_col(j)
1295	>	me_i = atid_row(i)
1296	>	me_j = atid_col(j)
1297		#else
1298	<	me_i = atid(i)
1299	<	me_j = atid(j)
1298	>	me_i = atid(i)
1299	>	me_j = atid(j)
1300		#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
1301
1302	<	q_group_Row = 0.0_dp
1303	<	q_group_Col = 0.0_dp
1304	<
1305	<	u_l_Row = 0.0_dp
1306	<	u_l_Col = 0.0_dp
1307	<
1308	<	A_Row = 0.0_dp
1309	<	A_Col = 0.0_dp
1310	<
1311	<	f_Row = 0.0_dp
1312	<	f_Col = 0.0_dp
1313	<	f_Temp = 0.0_dp
1314	<
1315	<	t_Row = 0.0_dp
1316	<	t_Col = 0.0_dp
1317	<	t_Temp = 0.0_dp
1318	<
1319	<	pot_Row = 0.0_dp
1320	<	pot_Col = 0.0_dp
1321	<	pot_Temp = 0.0_dp
1322	<
1323	<	rf_Row = 0.0_dp
1324	<	rf_Col = 0.0_dp
1325	<	rf_Temp = 0.0_dp
1326	<
1327	<	#endif
1328	<
1329	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1330	<	call clean_EAM()
1331	<	endif
1332	<
1333	<	rf = 0.0_dp
1334	<	tau_Temp = 0.0_dp
1335	<	virial_Temp = 0.0_dp
1336	<	end subroutine zero_work_arrays
1337	<
1338	<	function skipThisPair(atom1, atom2) result(skip_it)
1339	<	integer, intent(in) :: atom1
1340	<	integer, intent(in), optional :: atom2
1341	<	logical :: skip_it
1342	<	integer :: unique_id_1, unique_id_2
1343	<	integer :: me_i,me_j
1344	<	integer :: i
1345	<
1346	<	skip_it = .false.
1347	<
1348	<	!! there are a number of reasons to skip a pair or a particle
1349	<	!! mostly we do this to exclude atoms who are involved in short
1350	<	!! range interactions (bonds, bends, torsions), but we also need
1351	<	!! to exclude some overcounted interactions that result from
1352	<	!! the parallel decomposition
1353	<
1354	<	#ifdef IS_MPI
1355	<	!! in MPI, we have to look up the unique IDs for each atom
1356	<	unique_id_1 = AtomRowToGlobal(atom1)
1357	<	#else
1358	<	!! in the normal loop, the atom numbers are unique
1359	<	unique_id_1 = atom1
1302	>	iHash = InteractionHash(me_i, me_j)
1303	>
1304	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1305	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1306	>	endif
1307	>
1308	>	end subroutine do_prepair
1309	>
1310	>
1311	>	subroutine do_preforce(nlocal,pot)
1312	>	integer :: nlocal
1313	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1314	>
1315	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1316	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1317	>	endif
1318	>
1319	>
1320	>	end subroutine do_preforce
1321	>
1322	>
1323	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1324	>
1325	>	real (kind = dp), dimension(3) :: q_i
1326	>	real (kind = dp), dimension(3) :: q_j
1327	>	real ( kind = dp ), intent(out) :: r_sq
1328	>	real( kind = dp ) :: d(3), scaled(3)
1329	>	integer i
1330	>
1331	>	d(1:3) = q_j(1:3) - q_i(1:3)
1332	>
1333	>	! Wrap back into periodic box if necessary
1334	>	if ( SIM_uses_PBC ) then
1335	>
1336	>	if( .not.boxIsOrthorhombic ) then
1337	>	! calc the scaled coordinates.
1338	>
1339	>	scaled = matmul(HmatInv, d)
1340	>
1341	>	! wrap the scaled coordinates
1342	>
1343	>	scaled = scaled  - anint(scaled)
1344	>
1345	>
1346	>	! calc the wrapped real coordinates from the wrapped scaled
1347	>	! coordinates
1348	>
1349	>	d = matmul(Hmat,scaled)
1350	>
1351	>	else
1352	>	! calc the scaled coordinates.
1353	>
1354	>	do i = 1, 3
1355	>	scaled(i) = d(i) * HmatInv(i,i)
1356	>
1357	>	! wrap the scaled coordinates
1358	>
1359	>	scaled(i) = scaled(i) - anint(scaled(i))
1360	>
1361	>	! calc the wrapped real coordinates from the wrapped scaled
1362	>	! coordinates
1363	>
1364	>	d(i) = scaled(i)*Hmat(i,i)
1365	>	enddo
1366	>	endif
1367	>
1368	>	endif
1369	>
1370	>	r_sq = dot_product(d,d)
1371	>
1372	>	end subroutine get_interatomic_vector
1373	>
1374	>	subroutine zero_work_arrays()
1375	>
1376	>	#ifdef IS_MPI
1377	>
1378	>	q_Row = 0.0_dp
1379	>	q_Col = 0.0_dp
1380	>
1381	>	q_group_Row = 0.0_dp
1382	>	q_group_Col = 0.0_dp
1383	>
1384	>	eFrame_Row = 0.0_dp
1385	>	eFrame_Col = 0.0_dp
1386	>
1387	>	A_Row = 0.0_dp
1388	>	A_Col = 0.0_dp
1389	>
1390	>	f_Row = 0.0_dp
1391	>	f_Col = 0.0_dp
1392	>	f_Temp = 0.0_dp
1393	>
1394	>	t_Row = 0.0_dp
1395	>	t_Col = 0.0_dp
1396	>	t_Temp = 0.0_dp
1397	>
1398	>	pot_Row = 0.0_dp
1399	>	pot_Col = 0.0_dp
1400	>	pot_Temp = 0.0_dp
1401	>
1402	>	rf_Row = 0.0_dp
1403	>	rf_Col = 0.0_dp
1404	>	rf_Temp = 0.0_dp
1405	>
1406		#endif
1407	<
1408	<	!! We were called with only one atom, so just check the global exclude
1409	<	!! list for this atom
1410	<	if (.not. present(atom2)) then
1411	<	do i = 1, nExcludes_global
1412	<	if (excludesGlobal(i) == unique_id_1) then
1413	<	skip_it = .true.
1414	<	return
1415	<	end if
1416	<	end do
1417	<	return
1418	<	end if
1419	<
1407	>
1408	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1409	>	call clean_EAM()
1410	>	endif
1411	>
1412	>	rf = 0.0_dp
1413	>	tau_Temp = 0.0_dp
1414	>	virial_Temp = 0.0_dp
1415	>	end subroutine zero_work_arrays
1416	>
1417	>	function skipThisPair(atom1, atom2) result(skip_it)
1418	>	integer, intent(in) :: atom1
1419	>	integer, intent(in), optional :: atom2
1420	>	logical :: skip_it
1421	>	integer :: unique_id_1, unique_id_2
1422	>	integer :: me_i,me_j
1423	>	integer :: i
1424	>
1425	>	skip_it = .false.
1426	>
1427	>	!! there are a number of reasons to skip a pair or a particle
1428	>	!! mostly we do this to exclude atoms who are involved in short
1429	>	!! range interactions (bonds, bends, torsions), but we also need
1430	>	!! to exclude some overcounted interactions that result from
1431	>	!! the parallel decomposition
1432	>
1433		#ifdef IS_MPI
1434	<	unique_id_2 = AtomColToGlobal(atom2)
1434	>	!! in MPI, we have to look up the unique IDs for each atom
1435	>	unique_id_1 = AtomRowToGlobal(atom1)
1436		#else
1437	<	unique_id_2 = atom2
1437	>	!! in the normal loop, the atom numbers are unique
1438	>	unique_id_1 = atom1
1439		#endif
1440	<
1440	>
1441	>	!! We were called with only one atom, so just check the global exclude
1442	>	!! list for this atom
1443	>	if (.not. present(atom2)) then
1444	>	do i = 1, nExcludes_global
1445	>	if (excludesGlobal(i) == unique_id_1) then
1446	>	skip_it = .true.
1447	>	return
1448	>	end if
1449	>	end do
1450	>	return
1451	>	end if
1452	>
1453		#ifdef IS_MPI
1454	<	!! this situation should only arise in MPI simulations
1455	<	if (unique_id_1 == unique_id_2) then
1456	<	skip_it = .true.
1139	<	return
1140	<	end if
1141	<
1142	<	!! this prevents us from doing the pair on multiple processors
1143	<	if (unique_id_1 < unique_id_2) then
1144	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1145	<	skip_it = .true.
1146	<	return
1147	<	endif
1148	<	else
1149	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1150	<	skip_it = .true.
1151	<	return
1152	<	endif
1153	<	endif
1454	>	unique_id_2 = AtomColToGlobal(atom2)
1455	>	#else
1456	>	unique_id_2 = atom2
1457		#endif
1458	<
1459	<	!! the rest of these situations can happen in all simulations:
1460	<	do i = 1, nExcludes_global
1461	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1462	<	(excludesGlobal(i) == unique_id_2)) then
1463	<	skip_it = .true.
1464	<	return
1465	<	endif
1466	<	enddo
1467	<
1468	<	do i = 1, nSkipsForAtom(atom1)
1469	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1470	<	skip_it = .true.
1471	<	return
1472	<	endif
1473	<	end do
1474	<
1475	<	return
1476	<	end function skipThisPair
1477	<
1478	<	function FF_UsesDirectionalAtoms() result(doesit)
1479	<	logical :: doesit
1480	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1481	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1482	<	end function FF_UsesDirectionalAtoms
1483	<
1484	<	function FF_RequiresPrepairCalc() result(doesit)
1485	<	logical :: doesit
1486	<	doesit = FF_uses_EAM
1487	<	end function FF_RequiresPrepairCalc
1488	<
1489	<	function FF_RequiresPostpairCalc() result(doesit)
1490	<	logical :: doesit
1491	<	doesit = FF_uses_RF
1492	<	end function FF_RequiresPostpairCalc
1493	<
1458	>
1459	>	#ifdef IS_MPI
1460	>	!! this situation should only arise in MPI simulations
1461	>	if (unique_id_1 == unique_id_2) then
1462	>	skip_it = .true.
1463	>	return
1464	>	end if
1465	>
1466	>	!! this prevents us from doing the pair on multiple processors
1467	>	if (unique_id_1 < unique_id_2) then
1468	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1469	>	skip_it = .true.
1470	>	return
1471	>	endif
1472	>	else
1473	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1474	>	skip_it = .true.
1475	>	return
1476	>	endif
1477	>	endif
1478	>	#endif
1479	>
1480	>	!! the rest of these situations can happen in all simulations:
1481	>	do i = 1, nExcludes_global
1482	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1483	>	(excludesGlobal(i) == unique_id_2)) then
1484	>	skip_it = .true.
1485	>	return
1486	>	endif
1487	>	enddo
1488	>
1489	>	do i = 1, nSkipsForAtom(atom1)
1490	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1491	>	skip_it = .true.
1492	>	return
1493	>	endif
1494	>	end do
1495	>
1496	>	return
1497	>	end function skipThisPair
1498	>
1499	>	function FF_UsesDirectionalAtoms() result(doesit)
1500	>	logical :: doesit
1501	>	doesit = FF_uses_DirectionalAtoms
1502	>	end function FF_UsesDirectionalAtoms
1503	>
1504	>	function FF_RequiresPrepairCalc() result(doesit)
1505	>	logical :: doesit
1506	>	doesit = FF_uses_EAM
1507	>	end function FF_RequiresPrepairCalc
1508	>
1509	>	function FF_RequiresPostpairCalc() result(doesit)
1510	>	logical :: doesit
1511	>	if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1512	>	end function FF_RequiresPostpairCalc
1513	>
1514		#ifdef PROFILE
1515	<	function getforcetime() result(totalforcetime)
1516	<	real(kind=dp) :: totalforcetime
1517	<	totalforcetime = forcetime
1518	<	end function getforcetime
1515	>	function getforcetime() result(totalforcetime)
1516	>	real(kind=dp) :: totalforcetime
1517	>	totalforcetime = forcetime
1518	>	end function getforcetime
1519		#endif
1197	–
1198	–	!! This cleans componets of force arrays belonging only to fortran
1520
1521	<	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
1521	>	!! This cleans componets of force arrays belonging only to fortran
1522
1523	<	!! Interfaces for C programs to module....
1523	>	subroutine add_stress_tensor(dpair, fpair)
1524
1525	<	subroutine initFortranFF(use_RF_c, thisStat)
1228	<	use doForces, ONLY: init_FF
1229	<	logical, intent(in) :: use_RF_c
1525	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1526
1527	<	integer, intent(out) :: thisStat
1528	<	call init_FF(use_RF_c, thisStat)
1527	>	! because the d vector is the rj - ri vector, and
1528	>	! because fx, fy, fz are the force on atom i, we need a
1529	>	! negative sign here:
1530
1531	<	end subroutine initFortranFF
1531	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1532	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1533	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1534	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1535	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1536	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1537	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1538	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1539	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1540
1541	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1542	<	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
1541	>	virial_Temp = virial_Temp + &
1542	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1543
1544	<	!! Stress Tensor
1545	<	real( kind = dp), dimension(9) :: tau
1546	<	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
1544	>	end subroutine add_stress_tensor
1545	>
1546	>	end module doForces

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