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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1688 by chrisfen, Fri Oct 29 22:28:12 2004 UTC vs.
Revision 2432 by chuckv, Tue Nov 15 16:01:06 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 1.6 2004-10-29 22:28:12 chrisfen Exp $, $Date: 2004-10-29 22:28:12 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $
48	>	!! @version $Id: doForces.F90,v 1.68 2005-11-15 16:01:06 chuckv Exp $, $Date: 2005-11-15 16:01:06 $, $Name: not supported by cvs2svn $, $Revision: 1.68 $
49
50	+
51		module doForces
52		use force_globals
53		use simulation
#	Line 14 | Line 56 | module doForces
56		use switcheroo
57		use neighborLists
58		use lj
59	<	use sticky_pair
60	<	use dipole_dipole
61	<	use charge_charge
20	<	use reaction_field
21	<	use gb_pair
59	>	use sticky
60	>	use electrostatic_module
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	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
96	<	logical, save :: FF_uses_Shapes
97	<	logical, save :: FF_uses_FLARB
98	<	logical, save :: FF_uses_RF
96	>	logical, save :: FF_uses_SC
97	>	logical, save :: FF_uses_MEAM
98	>
99
100		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
101		logical, save :: SIM_uses_EAM
102	<	logical, save :: SIM_uses_Shapes
103	<	logical, save :: SIM_uses_FLARB
67	<	logical, save :: SIM_uses_RF
102	>	logical, save :: SIM_uses_SC
103	>	logical, save :: SIM_uses_MEAM
104		logical, save :: SIM_requires_postpair_calc
105		logical, save :: SIM_requires_prepair_calc
106		logical, save :: SIM_uses_PBC
71	–	logical, save :: SIM_uses_molecular_cutoffs
107
108	<	real(kind=dp), save :: rlist, rlistsq
108	>	integer, save :: electrostaticSummationMethod
109
110		public :: init_FF
111	+	public :: setDefaultCutoffs
112		public :: do_force_loop
113	<	public :: setRlistDF
113	>	public :: createInteractionHash
114	>	public :: createGtypeCutoffMap
115	>	public :: getStickyCut
116	>	public :: getStickyPowerCut
117	>	public :: getGayBerneCut
118	>	public :: getEAMCut
119	>	public :: getShapeCut
120
121		#ifdef PROFILE
122		public :: getforcetime
#	Line 82 | Line 124 | module doForces
124		real :: forceTimeInitial, forceTimeFinal
125		integer :: nLoops
126		#endif
127	+
128	+	!! Variables for cutoff mapping and interaction mapping
129	+	! Bit hash to determine pair-pair interactions.
130	+	integer, dimension(:,:), allocatable :: InteractionHash
131	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
132	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
133	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
134
135	<	type :: Properties
136	<	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
135	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
136	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
137
138	<	type(Properties), dimension(:),allocatable :: PropertyMap
138	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
139	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
140	>	type ::gtypeCutoffs
141	>	real(kind=dp) :: rcut
142	>	real(kind=dp) :: rcutsq
143	>	real(kind=dp) :: rlistsq
144	>	end type gtypeCutoffs
145	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
146
147	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
148	+	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
149	+	real(kind=dp),save :: listSkin
150	+
151		contains
152
153	<	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)
153	>	subroutine createInteractionHash(status)
154		integer :: nAtypes
155	<	integer :: status
155	>	integer, intent(out) :: status
156		integer :: i
157	<	logical :: thisProperty
158	<	real (kind=DP) :: thisDPproperty
157	>	integer :: j
158	>	integer :: iHash
159	>	!! Test Types
160	>	logical :: i_is_LJ
161	>	logical :: i_is_Elect
162	>	logical :: i_is_Sticky
163	>	logical :: i_is_StickyP
164	>	logical :: i_is_GB
165	>	logical :: i_is_EAM
166	>	logical :: i_is_Shape
167	>	logical :: i_is_SC
168	>	logical :: i_is_MEAM
169	>	logical :: j_is_LJ
170	>	logical :: j_is_Elect
171	>	logical :: j_is_Sticky
172	>	logical :: j_is_StickyP
173	>	logical :: j_is_GB
174	>	logical :: j_is_EAM
175	>	logical :: j_is_Shape
176	>	logical :: j_is_SC
177	>	logical :: j_is_MEAM
178	>	real(kind=dp) :: myRcut
179
121	–	status = 0
180
181	<	nAtypes = getSize(atypes)
181	>	status = 0
182
183	+	if (.not. associated(atypes)) then
184	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
185	+	status = -1
186	+	return
187	+	endif
188	+
189	+	nAtypes = getSize(atypes)
190	+
191		if (nAtypes == 0) then
192		status = -1
193		return
194		end if
195	<
196	<	if (.not. allocated(PropertyMap)) then
197	<	allocate(PropertyMap(nAtypes))
195	>
196	>	if (.not. allocated(InteractionHash)) then
197	>	allocate(InteractionHash(nAtypes,nAtypes))
198	>	else
199	>	deallocate(InteractionHash)
200	>	allocate(InteractionHash(nAtypes,nAtypes))
201		endif
202
203	+	if (.not. allocated(atypeMaxCutoff)) then
204	+	allocate(atypeMaxCutoff(nAtypes))
205	+	else
206	+	deallocate(atypeMaxCutoff)
207	+	allocate(atypeMaxCutoff(nAtypes))
208	+	endif
209	+
210		do i = 1, nAtypes
211	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
212	<	PropertyMap(i)%is_Directional = thisProperty
211	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
212	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
213	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
214	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
215	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
216	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
217	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
218	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
219	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
220
221	<	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
221	>	do j = i, nAtypes
222
223	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
224	<	PropertyMap(i)%is_Charge = thisProperty
146	<
147	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
148	<	PropertyMap(i)%is_Dipole = thisProperty
223	>	iHash = 0
224	>	myRcut = 0.0_dp
225
226	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
227	<	PropertyMap(i)%is_Sticky = thisProperty
226	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
227	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
228	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
229	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
230	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
231	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
232	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
233	>	call getElementProperty(atypes, j, "is_SC", j_is_SC)
234	>	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
235
236	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
237	<	PropertyMap(i)%is_GayBerne = thisProperty
238	<
239	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
240	<	PropertyMap(i)%is_EAM = thisProperty
236	>	if (i_is_LJ .and. j_is_LJ) then
237	>	iHash = ior(iHash, LJ_PAIR)
238	>	endif
239	>
240	>	if (i_is_Elect .and. j_is_Elect) then
241	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
242	>	endif
243	>
244	>	if (i_is_Sticky .and. j_is_Sticky) then
245	>	iHash = ior(iHash, STICKY_PAIR)
246	>	endif
247
248	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
249	<	PropertyMap(i)%is_Shape = thisProperty
248	>	if (i_is_StickyP .and. j_is_StickyP) then
249	>	iHash = ior(iHash, STICKYPOWER_PAIR)
250	>	endif
251
252	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
253	<	PropertyMap(i)%is_FLARB = thisProperty
252	>	if (i_is_EAM .and. j_is_EAM) then
253	>	iHash = ior(iHash, EAM_PAIR)
254	>	endif
255	>
256	>	if (i_is_SC .and. j_is_SC) then
257	>	iHash = ior(iHash, SC_PAIR)
258	>	endif
259	>
260	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
261	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
262	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
263	>
264	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
265	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
266	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
267	>
268	>
269	>	InteractionHash(i,j) = iHash
270	>	InteractionHash(j,i) = iHash
271	>
272	>	end do
273	>
274		end do
275
276	<	havePropertyMap = .true.
276	>	haveInteractionHash = .true.
277	>	end subroutine createInteractionHash
278
279	<	end subroutine createPropertyMap
279	>	subroutine createGtypeCutoffMap(stat)
280
281	+	integer, intent(out), optional :: stat
282	+	logical :: i_is_LJ
283	+	logical :: i_is_Elect
284	+	logical :: i_is_Sticky
285	+	logical :: i_is_StickyP
286	+	logical :: i_is_GB
287	+	logical :: i_is_EAM
288	+	logical :: i_is_Shape
289	+	logical :: GtypeFound
290	+
291	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
292	+	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
293	+	integer :: nGroupsInRow
294	+	integer :: nGroupsInCol
295	+	integer :: nGroupTypesRow,nGroupTypesCol
296	+	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
297	+	real(kind=dp) :: biggestAtypeCutoff
298	+
299	+	stat = 0
300	+	if (.not. haveInteractionHash) then
301	+	call createInteractionHash(myStatus)
302	+	if (myStatus .ne. 0) then
303	+	write(default_error, *) 'createInteractionHash failed in doForces!'
304	+	stat = -1
305	+	return
306	+	endif
307	+	endif
308	+	#ifdef IS_MPI
309	+	nGroupsInRow = getNgroupsInRow(plan_group_row)
310	+	nGroupsInCol = getNgroupsInCol(plan_group_col)
311	+	#endif
312	+	nAtypes = getSize(atypes)
313	+	! Set all of the initial cutoffs to zero.
314	+	atypeMaxCutoff = 0.0_dp
315	+	do i = 1, nAtypes
316	+	if (SimHasAtype(i)) then
317	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
318	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
319	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
320	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
321	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
322	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
323	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
324	+
325	+
326	+	if (haveDefaultCutoffs) then
327	+	atypeMaxCutoff(i) = defaultRcut
328	+	else
329	+	if (i_is_LJ) then
330	+	thisRcut = getSigma(i) * 2.5_dp
331	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
332	+	endif
333	+	if (i_is_Elect) then
334	+	thisRcut = defaultRcut
335	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
336	+	endif
337	+	if (i_is_Sticky) then
338	+	thisRcut = getStickyCut(i)
339	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
340	+	endif
341	+	if (i_is_StickyP) then
342	+	thisRcut = getStickyPowerCut(i)
343	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
344	+	endif
345	+	if (i_is_GB) then
346	+	thisRcut = getGayBerneCut(i)
347	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
348	+	endif
349	+	if (i_is_EAM) then
350	+	thisRcut = getEAMCut(i)
351	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
352	+	endif
353	+	if (i_is_Shape) then
354	+	thisRcut = getShapeCut(i)
355	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
356	+	endif
357	+	endif
358	+
359	+
360	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
361	+	biggestAtypeCutoff = atypeMaxCutoff(i)
362	+	endif
363	+
364	+	endif
365	+	enddo
366	+
367	+
368	+
369	+	istart = 1
370	+	jstart = 1
371	+	#ifdef IS_MPI
372	+	iend = nGroupsInRow
373	+	jend = nGroupsInCol
374	+	#else
375	+	iend = nGroups
376	+	jend = nGroups
377	+	#endif
378	+
379	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
380	+	if(.not.allocated(groupToGtypeRow)) then
381	+	!  allocate(groupToGtype(iend))
382	+	allocate(groupToGtypeRow(iend))
383	+	else
384	+	deallocate(groupToGtypeRow)
385	+	allocate(groupToGtypeRow(iend))
386	+	endif
387	+	if(.not.allocated(groupMaxCutoffRow)) then
388	+	allocate(groupMaxCutoffRow(iend))
389	+	else
390	+	deallocate(groupMaxCutoffRow)
391	+	allocate(groupMaxCutoffRow(iend))
392	+	end if
393	+
394	+	if(.not.allocated(gtypeMaxCutoffRow)) then
395	+	allocate(gtypeMaxCutoffRow(iend))
396	+	else
397	+	deallocate(gtypeMaxCutoffRow)
398	+	allocate(gtypeMaxCutoffRow(iend))
399	+	endif
400	+
401	+
402	+	#ifdef IS_MPI
403	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
404	+	if(.not.associated(groupToGtypeCol)) then
405	+	allocate(groupToGtypeCol(jend))
406	+	else
407	+	deallocate(groupToGtypeCol)
408	+	allocate(groupToGtypeCol(jend))
409	+	end if
410	+
411	+	if(.not.associated(groupToGtypeCol)) then
412	+	allocate(groupToGtypeCol(jend))
413	+	else
414	+	deallocate(groupToGtypeCol)
415	+	allocate(groupToGtypeCol(jend))
416	+	end if
417	+	if(.not.associated(gtypeMaxCutoffCol)) then
418	+	allocate(gtypeMaxCutoffCol(jend))
419	+	else
420	+	deallocate(gtypeMaxCutoffCol)
421	+	allocate(gtypeMaxCutoffCol(jend))
422	+	end if
423	+
424	+	groupMaxCutoffCol = 0.0_dp
425	+	gtypeMaxCutoffCol = 0.0_dp
426	+
427	+	#endif
428	+	groupMaxCutoffRow = 0.0_dp
429	+	gtypeMaxCutoffRow = 0.0_dp
430	+
431	+
432	+	!! first we do a single loop over the cutoff groups to find the
433	+	!! largest cutoff for any atypes present in this group.  We also
434	+	!! create gtypes at this point.
435	+
436	+	tol = 1.0d-6
437	+	nGroupTypesRow = 0
438	+
439	+	do i = istart, iend
440	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
441	+	groupMaxCutoffRow(i) = 0.0_dp
442	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
443	+	atom1 = groupListRow(ia)
444	+	#ifdef IS_MPI
445	+	me_i = atid_row(atom1)
446	+	#else
447	+	me_i = atid(atom1)
448	+	#endif
449	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
450	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
451	+	endif
452	+	enddo
453	+
454	+	if (nGroupTypesRow.eq.0) then
455	+	nGroupTypesRow = nGroupTypesRow + 1
456	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
457	+	groupToGtypeRow(i) = nGroupTypesRow
458	+	else
459	+	GtypeFound = .false.
460	+	do g = 1, nGroupTypesRow
461	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
462	+	groupToGtypeRow(i) = g
463	+	GtypeFound = .true.
464	+	endif
465	+	enddo
466	+	if (.not.GtypeFound) then
467	+	nGroupTypesRow = nGroupTypesRow + 1
468	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
469	+	groupToGtypeRow(i) = nGroupTypesRow
470	+	endif
471	+	endif
472	+	enddo
473	+
474	+	#ifdef IS_MPI
475	+	do j = jstart, jend
476	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
477	+	groupMaxCutoffCol(j) = 0.0_dp
478	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
479	+	atom1 = groupListCol(ja)
480	+
481	+	me_j = atid_col(atom1)
482	+
483	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
484	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
485	+	endif
486	+	enddo
487	+
488	+	if (nGroupTypesCol.eq.0) then
489	+	nGroupTypesCol = nGroupTypesCol + 1
490	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
491	+	groupToGtypeCol(j) = nGroupTypesCol
492	+	else
493	+	GtypeFound = .false.
494	+	do g = 1, nGroupTypesCol
495	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
496	+	groupToGtypeCol(j) = g
497	+	GtypeFound = .true.
498	+	endif
499	+	enddo
500	+	if (.not.GtypeFound) then
501	+	nGroupTypesCol = nGroupTypesCol + 1
502	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
503	+	groupToGtypeCol(j) = nGroupTypesCol
504	+	endif
505	+	endif
506	+	enddo
507	+
508	+	#else
509	+	! Set pointers to information we just found
510	+	nGroupTypesCol = nGroupTypesRow
511	+	groupToGtypeCol => groupToGtypeRow
512	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
513	+	groupMaxCutoffCol => groupMaxCutoffRow
514	+	#endif
515	+
516	+
517	+
518	+
519	+
520	+	!! allocate the gtypeCutoffMap here.
521	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
522	+	!! then we do a double loop over all the group TYPES to find the cutoff
523	+	!! map between groups of two types
524	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
525	+
526	+	do i = 1, nGroupTypesRow
527	+	do j = 1, nGroupTypesCol
528	+
529	+	select case(cutoffPolicy)
530	+	case(TRADITIONAL_CUTOFF_POLICY)
531	+	thisRcut = tradRcut
532	+	case(MIX_CUTOFF_POLICY)
533	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
534	+	case(MAX_CUTOFF_POLICY)
535	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
536	+	case default
537	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
538	+	return
539	+	end select
540	+	gtypeCutoffMap(i,j)%rcut = thisRcut
541	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
542	+	skin = defaultRlist - defaultRcut
543	+	listSkin = skin ! set neighbor list skin thickness
544	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
545	+
546	+	! sanity check
547	+
548	+	if (haveDefaultCutoffs) then
549	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
550	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
551	+	endif
552	+	endif
553	+	enddo
554	+	enddo
555	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
556	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
557	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
558	+	#ifdef IS_MPI
559	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
560	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
561	+	#endif
562	+	groupMaxCutoffCol => null()
563	+	gtypeMaxCutoffCol => null()
564	+
565	+	haveGtypeCutoffMap = .true.
566	+	end subroutine createGtypeCutoffMap
567	+
568	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
569	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
570	+	integer, intent(in) :: cutPolicy
571	+
572	+	defaultRcut = defRcut
573	+	defaultRsw = defRsw
574	+	defaultRlist = defRlist
575	+	cutoffPolicy = cutPolicy
576	+
577	+	haveDefaultCutoffs = .true.
578	+	end subroutine setDefaultCutoffs
579	+
580	+	subroutine setCutoffPolicy(cutPolicy)
581	+
582	+	integer, intent(in) :: cutPolicy
583	+	cutoffPolicy = cutPolicy
584	+	call createGtypeCutoffMap()
585	+	end subroutine setCutoffPolicy
586	+
587	+
588		subroutine setSimVariables()
589		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()
590		SIM_uses_EAM = SimUsesEAM()
591	<	SIM_uses_Shapes = SimUsesShapes()
180	<	SIM_uses_FLARB = SimUsesFLARB()
181	<	SIM_uses_RF = SimUsesRF()
591	>	SIM_uses_SC  = SimUsesSC()
592		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
593		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
594		SIM_uses_PBC = SimUsesPBC()
#	Line 194 | Line 604 | contains
604		integer :: myStatus
605
606		error = 0
197	–
198	–	if (.not. havePropertyMap) then
607
608	<	myStatus = 0
608	>	if (.not. haveInteractionHash) then
609	>	myStatus = 0
610	>	call createInteractionHash(myStatus)
611	>	if (myStatus .ne. 0) then
612	>	write(default_error, *) 'createInteractionHash failed in doForces!'
613	>	error = -1
614	>	return
615	>	endif
616	>	endif
617
618	<	call createPropertyMap(myStatus)
619	<
618	>	if (.not. haveGtypeCutoffMap) then
619	>	myStatus = 0
620	>	call createGtypeCutoffMap(myStatus)
621		if (myStatus .ne. 0) then
622	<	write(default_error, *) 'createPropertyMap failed in doForces!'
622	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
623		error = -1
624		return
625		endif
#	Line 212 | Line 629 | contains
629		call setSimVariables()
630		endif
631
632	<	if (.not. haveRlist) then
633	<	write(default_error, *) 'rList has not been set in doForces!'
634	<	error = -1
635	<	return
636	<	endif
632	>	!  if (.not. haveRlist) then
633	>	!     write(default_error, *) 'rList has not been set in doForces!'
634	>	!     error = -1
635	>	!     return
636	>	!  endif
637
638		if (.not. haveNeighborList) then
639		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 239 | Line 656 | contains
656		#endif
657		return
658		end subroutine doReadyCheck
242	–
659
244	–	subroutine init_FF(use_RF_c, thisStat)
660
661	<	logical, intent(in) :: use_RF_c
661	>	subroutine init_FF(thisESM, thisStat)
662
663	+	integer, intent(in) :: thisESM
664		integer, intent(out) :: thisStat
665		integer :: my_status, nMatches
666		integer, pointer :: MatchList(:) => null()
251	–	real(kind=dp) :: rcut, rrf, rt, dielect
667
668		!! assume things are copacetic, unless they aren't
669		thisStat = 0
670
671	<	!! Fortran's version of a cast:
672	<	FF_uses_RF = use_RF_c
258	<
671	>	electrostaticSummationMethod = thisESM
672	>
673		!! init_FF is called *after* all of the atom types have been
674		!! defined in atype_module using the new_atype subroutine.
675		!!
676		!! this will scan through the known atypes and figure out what
677		!! interactions are used by the force field.
678	<
678	>
679		FF_uses_DirectionalAtoms = .false.
266	–	FF_uses_LennardJones = .false.
267	–	FF_uses_Electrostatic = .false.
268	–	FF_uses_Charges = .false.
680		FF_uses_Dipoles = .false.
270	–	FF_uses_Sticky = .false.
681		FF_uses_GayBerne = .false.
682		FF_uses_EAM = .false.
683	<	FF_uses_Shapes = .false.
274	<	FF_uses_FLARB = .false.
275	<
683	>
684		call getMatchingElementList(atypes, "is_Directional", .true., &
685		nMatches, MatchList)
686		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
687
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	–
688		call getMatchingElementList(atypes, "is_Dipole", .true., &
689		nMatches, MatchList)
690	<	if (nMatches .gt. 0) then
300	<	FF_uses_dipoles = .true.
301	<	FF_uses_electrostatic = .true.
302	<	FF_uses_DirectionalAtoms = .true.
303	<	endif
690	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
691
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	–
692		call getMatchingElementList(atypes, "is_GayBerne", .true., &
693		nMatches, MatchList)
694	<	if (nMatches .gt. 0) then
695	<	FF_uses_GayBerne = .true.
316	<	FF_uses_DirectionalAtoms = .true.
317	<	endif
318	<
694	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
695	>
696		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
697		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
698
329	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
330	–	nMatches, MatchList)
331	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
699
333	–	!! Assume sanity (for the sake of argument)
700		haveSaneForceField = .true.
335	–
336	–	!! check to make sure the FF_uses_RF setting makes sense
337	–
338	–	if (FF_uses_dipoles) then
339	–	if (FF_uses_RF) then
340	–	dielect = getDielect()
341	–	call initialize_rf(dielect)
342	–	endif
343	–	else
344	–	if (FF_uses_RF) then
345	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
346	–	thisStat = -1
347	–	haveSaneForceField = .false.
348	–	return
349	–	endif
350	–	endif
701
352	–	if (FF_uses_sticky) then
353	–	call check_sticky_FF(my_status)
354	–	if (my_status /= 0) then
355	–	thisStat = -1
356	–	haveSaneForceField = .false.
357	–	return
358	–	end if
359	–	endif
360	–
702		if (FF_uses_EAM) then
703	<	call init_EAM_FF(my_status)
703	>	call init_EAM_FF(my_status)
704		if (my_status /= 0) then
705		write(default_error, *) "init_EAM_FF returned a bad status"
706		thisStat = -1
#	Line 368 | Line 709 | contains
709		end if
710		endif
711
371	–	if (FF_uses_GayBerne) then
372	–	call check_gb_pair_FF(my_status)
373	–	if (my_status .ne. 0) then
374	–	thisStat = -1
375	–	haveSaneForceField = .false.
376	–	return
377	–	endif
378	–	endif
379	–
380	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
381	–	endif
382	–
712		if (.not. haveNeighborList) then
713		!! Create neighbor lists
714		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 718 | contains
718		return
719		endif
720		haveNeighborList = .true.
721	<	endif
722	<
721	>	endif
722	>
723		end subroutine init_FF
395	–
724
725	+
726		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
727		!------------------------------------------------------------->
728	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
728	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
729		do_pot_c, do_stress_c, error)
730		!! Position array provided by C, dimensioned by getNlocal
731		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 734 | contains
734		!! Rotation Matrix for each long range particle in simulation.
735		real( kind = dp), dimension(9, nLocal) :: A
736		!! Unit vectors for dipoles (lab frame)
737	<	real( kind = dp ), dimension(3,nLocal) :: u_l
737	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
738		!! Force array provided by C, dimensioned by getNlocal
739		real ( kind = dp ), dimension(3,nLocal) :: f
740		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 413 | Line 742 | contains
742
743		!! Stress Tensor
744		real( kind = dp), dimension(9) :: tau
745	<	real ( kind = dp ) :: pot
745	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
746		logical ( kind = 2) :: do_pot_c, do_stress_c
747		logical :: do_pot
748		logical :: do_stress
749		logical :: in_switching_region
750		#ifdef IS_MPI
751	<	real( kind = DP ) :: pot_local
751	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
752		integer :: nAtomsInRow
753		integer :: nAtomsInCol
754		integer :: nprocs
#	Line 434 | Line 763 | contains
763		integer :: nlist
764		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
765		real( kind = DP ) :: sw, dswdr, swderiv, mf
766	+	real( kind = DP ) :: rVal
767		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
768		real(kind=dp) :: rfpot, mu_i, virial
769		integer :: me_i, me_j, n_in_i, n_in_j
#	Line 443 | Line 773 | contains
773		integer :: localError
774		integer :: propPack_i, propPack_j
775		integer :: loopStart, loopEnd, loop
776	+	integer :: iHash
777	+	integer :: i1
778	+
779
447	–	real(kind=dp) :: listSkin = 1.0
448	–
780		!! initialize local variables
781	<
781	>
782		#ifdef IS_MPI
783		pot_local = 0.0_dp
784		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 788 | contains
788		#else
789		natoms = nlocal
790		#endif
791	<
791	>
792		call doReadyCheck(localError)
793		if ( localError .ne. 0 ) then
794		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 796 | contains
796		return
797		end if
798		call zero_work_arrays()
799	<
799	>
800		do_pot = do_pot_c
801		do_stress = do_stress_c
802	<
802	>
803		! Gather all information needed by all force loops:
804	<
804	>
805		#ifdef IS_MPI
806	<
806	>
807		call gather(q, q_Row, plan_atom_row_3d)
808		call gather(q, q_Col, plan_atom_col_3d)
809
810		call gather(q_group, q_group_Row, plan_group_row_3d)
811		call gather(q_group, q_group_Col, plan_group_col_3d)
812	<
812	>
813		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
814	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
815	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
816	<
814	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
815	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
816	>
817		call gather(A, A_Row, plan_atom_row_rotation)
818		call gather(A, A_Col, plan_atom_col_rotation)
819		endif
820	<
820	>
821		#endif
822	<
822	>
823		!! Begin force loop timing:
824		#ifdef PROFILE
825		call cpu_time(forceTimeInitial)
826		nloops = nloops + 1
827		#endif
828	<
828	>
829		loopEnd = PAIR_LOOP
830		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
831		loopStart = PREPAIR_LOOP
#	Line 509 | Line 840 | contains
840		if (loop .eq. loopStart) then
841		#ifdef IS_MPI
842		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
843	<	update_nlist)
843	>	update_nlist)
844		#else
845		call checkNeighborList(nGroups, q_group, listSkin, &
846	<	update_nlist)
846	>	update_nlist)
847		#endif
848		endif
849	<
849	>
850		if (update_nlist) then
851		!! save current configuration and construct neighbor list
852		#ifdef IS_MPI
#	Line 526 | Line 857 | contains
857		neighborListSize = size(list)
858		nlist = 0
859		endif
860	<
860	>
861		istart = 1
862		#ifdef IS_MPI
863		iend = nGroupsInRow
#	Line 536 | Line 867 | contains
867		outer: do i = istart, iend
868
869		if (update_nlist) point(i) = nlist + 1
870	<
870	>
871		n_in_i = groupStartRow(i+1) - groupStartRow(i)
872	<
872	>
873		if (update_nlist) then
874		#ifdef IS_MPI
875		jstart = 1
#	Line 553 | Line 884 | contains
884		! make sure group i has neighbors
885		if (jstart .gt. jend) cycle outer
886		endif
887	<
887	>
888		do jnab = jstart, jend
889		if (update_nlist) then
890		j = jnab
#	Line 562 | Line 893 | contains
893		endif
894
895		#ifdef IS_MPI
896	+	me_j = atid_col(j)
897		call get_interatomic_vector(q_group_Row(:,i), &
898		q_group_Col(:,j), d_grp, rgrpsq)
899		#else
900	+	me_j = atid(j)
901		call get_interatomic_vector(q_group(:,i), &
902		q_group(:,j), d_grp, rgrpsq)
903	<	#endif
903	>	#endif
904
905	<	if (rgrpsq < rlistsq) then
905	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
906		if (update_nlist) then
907		nlist = nlist + 1
908	<
908	>
909		if (nlist > neighborListSize) then
910		#ifdef IS_MPI
911		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 919 | contains
919		end if
920		neighborListSize = size(list)
921		endif
922	<
922	>
923		list(nlist) = j
924		endif
925
926	<	if (loop .eq. PAIR_LOOP) then
927	<	vij = 0.0d0
928	<	fij(1:3) = 0.0d0
929	<	endif
930	<
931	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
599	<	in_switching_region)
600	<
601	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
602	<
603	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
926	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
927	>
928	>	if (loop .eq. PAIR_LOOP) then
929	>	vij = 0.0d0
930	>	fij(1:3) = 0.0d0
931	>	endif
932
933	<	atom1 = groupListRow(ia)
933	>	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
934	>	in_switching_region)
935
936	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
936	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
937	>
938	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
939
940	<	atom2 = groupListCol(jb)
940	>	atom1 = groupListRow(ia)
941
942	<	if (skipThisPair(atom1, atom2)) cycle inner
943	<
944	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
945	<	d_atm(1:3) = d_grp(1:3)
946	<	ratmsq = rgrpsq
947	<	else
942	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
943	>
944	>	atom2 = groupListCol(jb)
945	>
946	>	if (skipThisPair(atom1, atom2))  cycle inner
947	>
948	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
949	>	d_atm(1:3) = d_grp(1:3)
950	>	ratmsq = rgrpsq
951	>	else
952		#ifdef IS_MPI
953	<	call get_interatomic_vector(q_Row(:,atom1), &
954	<	q_Col(:,atom2), d_atm, ratmsq)
953	>	call get_interatomic_vector(q_Row(:,atom1), &
954	>	q_Col(:,atom2), d_atm, ratmsq)
955		#else
956	<	call get_interatomic_vector(q(:,atom1), &
957	<	q(:,atom2), d_atm, ratmsq)
956	>	call get_interatomic_vector(q(:,atom1), &
957	>	q(:,atom2), d_atm, ratmsq)
958		#endif
959	<	endif
960	<
961	<	if (loop .eq. PREPAIR_LOOP) then
959	>	endif
960	>
961	>	if (loop .eq. PREPAIR_LOOP) then
962		#ifdef IS_MPI
963	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
964	<	rgrpsq, d_grp, do_pot, do_stress, &
965	<	u_l, A, f, t, pot_local)
963	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
964	>	rgrpsq, d_grp, do_pot, do_stress, &
965	>	eFrame, A, f, t, pot_local)
966		#else
967	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
968	<	rgrpsq, d_grp, do_pot, do_stress, &
969	<	u_l, A, f, t, pot)
967	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
968	>	rgrpsq, d_grp, do_pot, do_stress, &
969	>	eFrame, A, f, t, pot)
970		#endif
971	<	else
971	>	else
972		#ifdef IS_MPI
973	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
974	<	do_pot, &
975	<	u_l, A, f, t, pot_local, vpair, fpair)
973	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
974	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
975	>	fpair, d_grp, rgrp)
976		#else
977	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
978	<	do_pot,  &
979	<	u_l, A, f, t, pot, vpair, fpair)
977	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
978	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
979	>	d_grp, rgrp)
980		#endif
981	+	vij = vij + vpair
982	+	fij(1:3) = fij(1:3) + fpair(1:3)
983	+	endif
984	+	enddo inner
985	+	enddo
986
987	<	vij = vij + vpair
988	<	fij(1:3) = fij(1:3) + fpair(1:3)
989	<	endif
990	<	enddo inner
991	<	enddo
992	<
993	<	if (loop .eq. PAIR_LOOP) then
994	<	if (in_switching_region) then
995	<	swderiv = vij*dswdr/rgrp
996	<	fij(1) = fij(1) + swderiv*d_grp(1)
997	<	fij(2) = fij(2) + swderiv*d_grp(2)
998	<	fij(3) = fij(3) + swderiv*d_grp(3)
999	<
1000	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
1001	<	atom1=groupListRow(ia)
1002	<	mf = mfactRow(atom1)
1003	<	#ifdef IS_MPI
1004	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
665	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
666	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
667	<	#else
668	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
669	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
670	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
987	>	if (loop .eq. PAIR_LOOP) then
988	>	if (in_switching_region) then
989	>	swderiv = vij*dswdr/rgrp
990	>	fij(1) = fij(1) + swderiv*d_grp(1)
991	>	fij(2) = fij(2) + swderiv*d_grp(2)
992	>	fij(3) = fij(3) + swderiv*d_grp(3)
993	>
994	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
995	>	atom1=groupListRow(ia)
996	>	mf = mfactRow(atom1)
997	>	#ifdef IS_MPI
998	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
999	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1000	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1001	>	#else
1002	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1003	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1004	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1005		#endif
1006	<	enddo
1007	<
1008	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1009	<	atom2=groupListCol(jb)
1010	<	mf = mfactCol(atom2)
1006	>	enddo
1007	>
1008	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1009	>	atom2=groupListCol(jb)
1010	>	mf = mfactCol(atom2)
1011		#ifdef IS_MPI
1012	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1013	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1014	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1012	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1013	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1014	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1015		#else
1016	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1017	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1018	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1016	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1017	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1018	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1019		#endif
1020	<	enddo
1020	>	enddo
1021	>	endif
1022	>
1023	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1024		endif
688	–
689	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1025		endif
1026	<	end if
1026	>	endif
1027		enddo
1028	+
1029		enddo outer
1030	<
1030	>
1031		if (update_nlist) then
1032		#ifdef IS_MPI
1033		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 1041 | contains
1041		update_nlist = .false.
1042		endif
1043		endif
1044	<
1044	>
1045		if (loop .eq. PREPAIR_LOOP) then
1046		call do_preforce(nlocal, pot)
1047		endif
1048	<
1048	>
1049		enddo
1050	<
1050	>
1051		!! Do timing
1052		#ifdef PROFILE
1053		call cpu_time(forceTimeFinal)
1054		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1055		#endif
1056	<
1056	>
1057		#ifdef IS_MPI
1058		!!distribute forces
1059	<
1059	>
1060		f_temp = 0.0_dp
1061		call scatter(f_Row,f_temp,plan_atom_row_3d)
1062		do i = 1,nlocal
1063		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1064		end do
1065	<
1065	>
1066		f_temp = 0.0_dp
1067		call scatter(f_Col,f_temp,plan_atom_col_3d)
1068		do i = 1,nlocal
1069		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1070		end do
1071	<
1071	>
1072		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1073		t_temp = 0.0_dp
1074		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 1077 | contains
1077		end do
1078		t_temp = 0.0_dp
1079		call scatter(t_Col,t_temp,plan_atom_col_3d)
1080	<
1080	>
1081		do i = 1,nlocal
1082		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1083		end do
1084		endif
1085	<
1085	>
1086		if (do_pot) then
1087		! scatter/gather pot_row into the members of my column
1088	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1089	<
1088	>	do i = 1,LR_POT_TYPES
1089	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1090	>	end do
1091		! scatter/gather pot_local into all other procs
1092		! add resultant to get total pot
1093		do i = 1, nlocal
1094	<	pot_local = pot_local + pot_Temp(i)
1094	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1095	>	+ pot_Temp(1:LR_POT_TYPES,i)
1096		enddo
1097	<
1097	>
1098		pot_Temp = 0.0_DP
1099	<
1100	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1099	>	do i = 1,LR_POT_TYPES
1100	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1101	>	end do
1102		do i = 1, nlocal
1103	<	pot_local = pot_local + pot_Temp(i)
1103	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1104	>	+ pot_Temp(1:LR_POT_TYPES,i)
1105		enddo
1106	<
1106	>
1107		endif
1108		#endif
1109	<
1110	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1111	<
772	<	if (FF_uses_RF .and. SIM_uses_RF) then
1109	>
1110	>	if (SIM_requires_postpair_calc) then
1111	>	do i = 1, nlocal
1112
1113	<	#ifdef IS_MPI
1114	<	call scatter(rf_Row,rf,plan_atom_row_3d)
776	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
777	<	do i = 1,nlocal
778	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
779	<	end do
780	<	#endif
1113	>	! we loop only over the local atoms, so we don't need row and column
1114	>	! lookups for the types
1115
1116	<	do i = 1, nLocal
1117	<
1118	<	rfpot = 0.0_DP
1116	>	me_i = atid(i)
1117	>
1118	>	! is the atom electrostatic?  See if it would have an
1119	>	! electrostatic interaction with itself
1120	>	iHash = InteractionHash(me_i,me_i)
1121	>
1122	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1123		#ifdef IS_MPI
1124	<	me_i = atid_row(i)
1124	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1125	>	t, do_pot)
1126		#else
1127	<	me_i = atid(i)
1127	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1128	>	t, do_pot)
1129		#endif
1130	+	endif
1131	+
1132	+
1133	+	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1134
1135	<	if (PropertyMap(me_i)%is_Dipole) then
1135	>	! loop over the excludes to accumulate RF stuff we've
1136	>	! left out of the normal pair loop
1137	>
1138	>	do i1 = 1, nSkipsForAtom(i)
1139	>	j = skipsForAtom(i, i1)
1140
1141	<	mu_i = getDipoleMoment(me_i)
1142	<
1143	<	!! The reaction field needs to include a self contribution
1144	<	!! to the field:
1145	<	call accumulate_self_rf(i, mu_i, u_l)
1146	<	!! Get the reaction field contribution to the
1147	<	!! potential and torques:
800	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1141	>	! prevent overcounting of the skips
1142	>	if (i.lt.j) then
1143	>	call get_interatomic_vector(q(:,i), &
1144	>	q(:,j), d_atm, ratmsq)
1145	>	rVal = dsqrt(ratmsq)
1146	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1147	>	in_switching_region)
1148		#ifdef IS_MPI
1149	<	pot_local = pot_local + rfpot
1149	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1150	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1151		#else
1152	<	pot = pot + rfpot
1153	<
1152	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1153	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1154		#endif
1155	<	endif
1156	<	enddo
1157	<	endif
1155	>	endif
1156	>	enddo
1157	>	endif
1158	>	enddo
1159		endif
1160
812	–
1161		#ifdef IS_MPI
1162
1163		if (do_pot) then
1164	<	pot = pot + pot_local
1165	<	!! we assume the c code will do the allreduce to get the total potential
818	<	!! we could do it right here if we needed to...
1164	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1165	>	mpi_comm_world,mpi_err)
1166		endif
1167
1168		if (do_stress) then
#	Line 833 | Line 1180 | contains
1180		endif
1181
1182		#endif
1183	<
1183	>
1184		end subroutine do_force_loop
1185	<
1185	>
1186		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1187	<	u_l, A, f, t, pot, vpair, fpair)
1187	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1188
1189	<	real( kind = dp ) :: pot, vpair, sw
1189	>	real( kind = dp ) :: vpair, sw
1190	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1191		real( kind = dp ), dimension(3) :: fpair
1192		real( kind = dp ), dimension(nLocal)   :: mfact
1193	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1193	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1194		real( kind = dp ), dimension(9,nLocal) :: A
1195		real( kind = dp ), dimension(3,nLocal) :: f
1196		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 850 | Line 1198 | contains
1198		logical, intent(inout) :: do_pot
1199		integer, intent(in) :: i, j
1200		real ( kind = dp ), intent(inout) :: rijsq
1201	<	real ( kind = dp )                :: r
1201	>	real ( kind = dp ), intent(inout) :: r_grp
1202		real ( kind = dp ), intent(inout) :: d(3)
1203	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1204	+	real ( kind = dp ) :: r
1205		integer :: me_i, me_j
1206
1207	+	integer :: iHash
1208	+
1209		r = sqrt(rijsq)
1210		vpair = 0.0d0
1211		fpair(1:3) = 0.0d0
#	Line 865 | Line 1217 | contains
1217		me_i = atid(i)
1218		me_j = atid(j)
1219		#endif
1220	+
1221	+	iHash = InteractionHash(me_i, me_j)
1222
1223	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1224	<
1225	<	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	<
1223	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1224	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1225	>	pot(VDW_POT), f, do_pot)
1226		endif
1227
1228	<	if (FF_uses_charges .and. SIM_uses_charges) then
1229	<
1230	<	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	<
1228	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1229	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1230	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1231		endif
1232
1233	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1234	<
1235	<	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
890	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
891	<	pot, u_l, f, t, do_pot)
892	<	if (FF_uses_RF .and. SIM_uses_RF) then
893	<	call accumulate_rf(i, j, r, u_l, sw)
894	<	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
895	<	endif
896	<	endif
897	<
1233	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1234	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1235	>	pot(HB_POT), A, f, t, do_pot)
1236		endif
1237	<
1238	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1239	<
1240	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
903	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
904	<	pot, A, f, t, do_pot)
905	<	endif
906	<
1237	>
1238	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1239	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1240	>	pot(HB_POT), A, f, t, do_pot)
1241		endif
1242	<
1243	<
1244	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1245	<
912	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
913	<	PropertyMap(me_j)%is_GayBerne) then
914	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
915	<	pot, u_l, f, t, do_pot)
916	<	endif
917	<
1242	>
1243	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1244	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1245	>	pot(VDW_POT), A, f, t, do_pot)
1246		endif
1247
1248	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1249	<
1250	<	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	<
1248	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1249	>	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1250	>	pot(VDW_POT), A, f, t, do_pot)
1251		endif
1252	+
1253	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1254	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1255	+	pot(METALLIC_POT), f, do_pot)
1256	+	endif
1257	+
1258	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1259	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1260	+	pot(VDW_POT), A, f, t, do_pot)
1261	+	endif
1262	+
1263	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1264	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1265	+	pot(VDW_POT), A, f, t, do_pot)
1266	+	endif
1267
1268	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1269	<	if ( PropertyMap(me_i)%is_Shape .and. &
1270	<	PropertyMap(me_j)%is_Shape ) then
932	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
933	<	pot, A, f, t, do_pot)
934	<	endif
935	<
1268	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1269	>	call do_SC_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1270	>	pot(METALLIC_POT), f, do_pot)
1271		endif
1272	+
1273
1274	+
1275		end subroutine do_pair
1276
1277		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1278	<	do_pot, do_stress, u_l, A, f, t, pot)
1278	>	do_pot, do_stress, eFrame, A, f, t, pot)
1279
1280	<	real( kind = dp ) :: pot, sw
1281	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1282	<	real (kind=dp), dimension(9,nLocal) :: A
1283	<	real (kind=dp), dimension(3,nLocal) :: f
1284	<	real (kind=dp), dimension(3,nLocal) :: t
1285	<
949	<	logical, intent(inout) :: do_pot, do_stress
950	<	integer, intent(in) :: i, j
951	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
952	<	real ( kind = dp )                :: r, rc
953	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
954	<
955	<	logical :: is_EAM_i, is_EAM_j
956	<
957	<	integer :: me_i, me_j
958	<
1280	>	real( kind = dp ) :: sw
1281	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1282	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1283	>	real (kind=dp), dimension(9,nLocal) :: A
1284	>	real (kind=dp), dimension(3,nLocal) :: f
1285	>	real (kind=dp), dimension(3,nLocal) :: t
1286
1287	+	logical, intent(inout) :: do_pot, do_stress
1288	+	integer, intent(in) :: i, j
1289	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1290	+	real ( kind = dp )                :: r, rc
1291	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1292	+
1293	+	integer :: me_i, me_j, iHash
1294	+
1295		r = sqrt(rijsq)
961	–	if (SIM_uses_molecular_cutoffs) then
962	–	rc = sqrt(rcijsq)
963	–	else
964	–	rc = r
965	–	endif
966	–
1296
1297		#ifdef IS_MPI
1298	<	me_i = atid_row(i)
1299	<	me_j = atid_col(j)
1298	>	me_i = atid_row(i)
1299	>	me_j = atid_col(j)
1300		#else
1301	<	me_i = atid(i)
1302	<	me_j = atid(j)
1301	>	me_i = atid(i)
1302	>	me_j = atid(j)
1303		#endif
975	–
976	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
977	–
978	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
979	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
980	–
981	–	endif
982	–
983	–	end subroutine do_prepair
984	–
985	–
986	–	subroutine do_preforce(nlocal,pot)
987	–	integer :: nlocal
988	–	real( kind = dp ) :: pot
989	–
990	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
991	–	call calc_EAM_preforce_Frho(nlocal,pot)
992	–	endif
993	–
994	–
995	–	end subroutine do_preforce
996	–
997	–
998	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
999	–
1000	–	real (kind = dp), dimension(3) :: q_i
1001	–	real (kind = dp), dimension(3) :: q_j
1002	–	real ( kind = dp ), intent(out) :: r_sq
1003	–	real( kind = dp ) :: d(3), scaled(3)
1004	–	integer i
1005	–
1006	–	d(1:3) = q_j(1:3) - q_i(1:3)
1007	–
1008	–	! Wrap back into periodic box if necessary
1009	–	if ( SIM_uses_PBC ) then
1010	–
1011	–	if( .not.boxIsOrthorhombic ) then
1012	–	! calc the scaled coordinates.
1013	–
1014	–	scaled = matmul(HmatInv, d)
1015	–
1016	–	! wrap the scaled coordinates
1017	–
1018	–	scaled = scaled  - anint(scaled)
1019	–
1020	–
1021	–	! calc the wrapped real coordinates from the wrapped scaled
1022	–	! coordinates
1023	–
1024	–	d = matmul(Hmat,scaled)
1025	–
1026	–	else
1027	–	! calc the scaled coordinates.
1028	–
1029	–	do i = 1, 3
1030	–	scaled(i) = d(i) * HmatInv(i,i)
1031	–
1032	–	! wrap the scaled coordinates
1033	–
1034	–	scaled(i) = scaled(i) - anint(scaled(i))
1035	–
1036	–	! calc the wrapped real coordinates from the wrapped scaled
1037	–	! coordinates
1038	–
1039	–	d(i) = scaled(i)*Hmat(i,i)
1040	–	enddo
1041	–	endif
1042	–
1043	–	endif
1044	–
1045	–	r_sq = dot_product(d,d)
1046	–
1047	–	end subroutine get_interatomic_vector
1048	–
1049	–	subroutine zero_work_arrays()
1050	–
1051	–	#ifdef IS_MPI
1052	–
1053	–	q_Row = 0.0_dp
1054	–	q_Col = 0.0_dp
1304
1305	<	q_group_Row = 0.0_dp
1306	<	q_group_Col = 0.0_dp
1307	<
1308	<	u_l_Row = 0.0_dp
1309	<	u_l_Col = 0.0_dp
1310	<
1311	<	A_Row = 0.0_dp
1312	<	A_Col = 0.0_dp
1313	<
1314	<	f_Row = 0.0_dp
1315	<	f_Col = 0.0_dp
1316	<	f_Temp = 0.0_dp
1317	<
1318	<	t_Row = 0.0_dp
1319	<	t_Col = 0.0_dp
1320	<	t_Temp = 0.0_dp
1321	<
1322	<	pot_Row = 0.0_dp
1323	<	pot_Col = 0.0_dp
1324	<	pot_Temp = 0.0_dp
1325	<
1326	<	rf_Row = 0.0_dp
1327	<	rf_Col = 0.0_dp
1328	<	rf_Temp = 0.0_dp
1329	<
1305	>	iHash = InteractionHash(me_i, me_j)
1306	>
1307	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1308	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1309	>	endif
1310	>
1311	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1312	>	call calc_SC_prepair_rho(i, j, d, r, rijsq )
1313	>	endif
1314	>
1315	>	end subroutine do_prepair
1316	>
1317	>
1318	>	subroutine do_preforce(nlocal,pot)
1319	>	integer :: nlocal
1320	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1321	>
1322	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1323	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1324	>	endif
1325	>	if (FF_uses_SC .and. SIM_uses_SC) then
1326	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1327	>	endif
1328	>
1329	>
1330	>	end subroutine do_preforce
1331	>
1332	>
1333	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1334	>
1335	>	real (kind = dp), dimension(3) :: q_i
1336	>	real (kind = dp), dimension(3) :: q_j
1337	>	real ( kind = dp ), intent(out) :: r_sq
1338	>	real( kind = dp ) :: d(3), scaled(3)
1339	>	integer i
1340	>
1341	>	d(1:3) = q_j(1:3) - q_i(1:3)
1342	>
1343	>	! Wrap back into periodic box if necessary
1344	>	if ( SIM_uses_PBC ) then
1345	>
1346	>	if( .not.boxIsOrthorhombic ) then
1347	>	! calc the scaled coordinates.
1348	>
1349	>	scaled = matmul(HmatInv, d)
1350	>
1351	>	! wrap the scaled coordinates
1352	>
1353	>	scaled = scaled  - anint(scaled)
1354	>
1355	>
1356	>	! calc the wrapped real coordinates from the wrapped scaled
1357	>	! coordinates
1358	>
1359	>	d = matmul(Hmat,scaled)
1360	>
1361	>	else
1362	>	! calc the scaled coordinates.
1363	>
1364	>	do i = 1, 3
1365	>	scaled(i) = d(i) * HmatInv(i,i)
1366	>
1367	>	! wrap the scaled coordinates
1368	>
1369	>	scaled(i) = scaled(i) - anint(scaled(i))
1370	>
1371	>	! calc the wrapped real coordinates from the wrapped scaled
1372	>	! coordinates
1373	>
1374	>	d(i) = scaled(i)*Hmat(i,i)
1375	>	enddo
1376	>	endif
1377	>
1378	>	endif
1379	>
1380	>	r_sq = dot_product(d,d)
1381	>
1382	>	end subroutine get_interatomic_vector
1383	>
1384	>	subroutine zero_work_arrays()
1385	>
1386	>	#ifdef IS_MPI
1387	>
1388	>	q_Row = 0.0_dp
1389	>	q_Col = 0.0_dp
1390	>
1391	>	q_group_Row = 0.0_dp
1392	>	q_group_Col = 0.0_dp
1393	>
1394	>	eFrame_Row = 0.0_dp
1395	>	eFrame_Col = 0.0_dp
1396	>
1397	>	A_Row = 0.0_dp
1398	>	A_Col = 0.0_dp
1399	>
1400	>	f_Row = 0.0_dp
1401	>	f_Col = 0.0_dp
1402	>	f_Temp = 0.0_dp
1403	>
1404	>	t_Row = 0.0_dp
1405	>	t_Col = 0.0_dp
1406	>	t_Temp = 0.0_dp
1407	>
1408	>	pot_Row = 0.0_dp
1409	>	pot_Col = 0.0_dp
1410	>	pot_Temp = 0.0_dp
1411	>
1412		#endif
1413	<
1414	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1415	<	call clean_EAM()
1416	<	endif
1417	<
1418	<	rf = 0.0_dp
1419	<	tau_Temp = 0.0_dp
1420	<	virial_Temp = 0.0_dp
1421	<	end subroutine zero_work_arrays
1422	<
1423	<	function skipThisPair(atom1, atom2) result(skip_it)
1424	<	integer, intent(in) :: atom1
1425	<	integer, intent(in), optional :: atom2
1426	<	logical :: skip_it
1427	<	integer :: unique_id_1, unique_id_2
1428	<	integer :: me_i,me_j
1429	<	integer :: i
1430	<
1431	<	skip_it = .false.
1432	<
1433	<	!! there are a number of reasons to skip a pair or a particle
1434	<	!! mostly we do this to exclude atoms who are involved in short
1435	<	!! range interactions (bonds, bends, torsions), but we also need
1436	<	!! to exclude some overcounted interactions that result from
1437	<	!! the parallel decomposition
1107	<
1413	>
1414	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1415	>	call clean_EAM()
1416	>	endif
1417	>
1418	>	tau_Temp = 0.0_dp
1419	>	virial_Temp = 0.0_dp
1420	>	end subroutine zero_work_arrays
1421	>
1422	>	function skipThisPair(atom1, atom2) result(skip_it)
1423	>	integer, intent(in) :: atom1
1424	>	integer, intent(in), optional :: atom2
1425	>	logical :: skip_it
1426	>	integer :: unique_id_1, unique_id_2
1427	>	integer :: me_i,me_j
1428	>	integer :: i
1429	>
1430	>	skip_it = .false.
1431	>
1432	>	!! there are a number of reasons to skip a pair or a particle
1433	>	!! mostly we do this to exclude atoms who are involved in short
1434	>	!! range interactions (bonds, bends, torsions), but we also need
1435	>	!! to exclude some overcounted interactions that result from
1436	>	!! the parallel decomposition
1437	>
1438		#ifdef IS_MPI
1439	<	!! in MPI, we have to look up the unique IDs for each atom
1440	<	unique_id_1 = AtomRowToGlobal(atom1)
1439	>	!! in MPI, we have to look up the unique IDs for each atom
1440	>	unique_id_1 = AtomRowToGlobal(atom1)
1441		#else
1442	<	!! in the normal loop, the atom numbers are unique
1443	<	unique_id_1 = atom1
1442	>	!! in the normal loop, the atom numbers are unique
1443	>	unique_id_1 = atom1
1444		#endif
1445	<
1446	<	!! We were called with only one atom, so just check the global exclude
1447	<	!! list for this atom
1448	<	if (.not. present(atom2)) then
1449	<	do i = 1, nExcludes_global
1450	<	if (excludesGlobal(i) == unique_id_1) then
1451	<	skip_it = .true.
1452	<	return
1453	<	end if
1454	<	end do
1455	<	return
1456	<	end if
1457	<
1445	>
1446	>	!! We were called with only one atom, so just check the global exclude
1447	>	!! list for this atom
1448	>	if (.not. present(atom2)) then
1449	>	do i = 1, nExcludes_global
1450	>	if (excludesGlobal(i) == unique_id_1) then
1451	>	skip_it = .true.
1452	>	return
1453	>	end if
1454	>	end do
1455	>	return
1456	>	end if
1457	>
1458		#ifdef IS_MPI
1459	<	unique_id_2 = AtomColToGlobal(atom2)
1459	>	unique_id_2 = AtomColToGlobal(atom2)
1460		#else
1461	<	unique_id_2 = atom2
1461	>	unique_id_2 = atom2
1462		#endif
1463	<
1463	>
1464		#ifdef IS_MPI
1465	<	!! this situation should only arise in MPI simulations
1466	<	if (unique_id_1 == unique_id_2) then
1467	<	skip_it = .true.
1468	<	return
1469	<	end if
1470	<
1471	<	!! this prevents us from doing the pair on multiple processors
1472	<	if (unique_id_1 < unique_id_2) then
1473	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1474	<	skip_it = .true.
1475	<	return
1476	<	endif
1477	<	else
1478	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1479	<	skip_it = .true.
1480	<	return
1481	<	endif
1482	<	endif
1465	>	!! this situation should only arise in MPI simulations
1466	>	if (unique_id_1 == unique_id_2) then
1467	>	skip_it = .true.
1468	>	return
1469	>	end if
1470	>
1471	>	!! this prevents us from doing the pair on multiple processors
1472	>	if (unique_id_1 < unique_id_2) then
1473	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1474	>	skip_it = .true.
1475	>	return
1476	>	endif
1477	>	else
1478	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1479	>	skip_it = .true.
1480	>	return
1481	>	endif
1482	>	endif
1483		#endif
1484	<
1485	<	!! the rest of these situations can happen in all simulations:
1486	<	do i = 1, nExcludes_global
1487	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1488	<	(excludesGlobal(i) == unique_id_2)) then
1489	<	skip_it = .true.
1490	<	return
1491	<	endif
1492	<	enddo
1493	<
1494	<	do i = 1, nSkipsForAtom(atom1)
1495	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1496	<	skip_it = .true.
1497	<	return
1498	<	endif
1499	<	end do
1500	<
1501	<	return
1502	<	end function skipThisPair
1503	<
1504	<	function FF_UsesDirectionalAtoms() result(doesit)
1505	<	logical :: doesit
1506	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1507	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1508	<	end function FF_UsesDirectionalAtoms
1509	<
1510	<	function FF_RequiresPrepairCalc() result(doesit)
1511	<	logical :: doesit
1512	<	doesit = FF_uses_EAM
1513	<	end function FF_RequiresPrepairCalc
1514	<
1185	<	function FF_RequiresPostpairCalc() result(doesit)
1186	<	logical :: doesit
1187	<	doesit = FF_uses_RF
1188	<	end function FF_RequiresPostpairCalc
1189	<
1484	>
1485	>	!! the rest of these situations can happen in all simulations:
1486	>	do i = 1, nExcludes_global
1487	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1488	>	(excludesGlobal(i) == unique_id_2)) then
1489	>	skip_it = .true.
1490	>	return
1491	>	endif
1492	>	enddo
1493	>
1494	>	do i = 1, nSkipsForAtom(atom1)
1495	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1496	>	skip_it = .true.
1497	>	return
1498	>	endif
1499	>	end do
1500	>
1501	>	return
1502	>	end function skipThisPair
1503	>
1504	>	function FF_UsesDirectionalAtoms() result(doesit)
1505	>	logical :: doesit
1506	>	doesit = FF_uses_DirectionalAtoms
1507	>	end function FF_UsesDirectionalAtoms
1508	>
1509	>	function FF_RequiresPrepairCalc() result(doesit)
1510	>	logical :: doesit
1511	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1512	>	.or. FF_uses_MEAM
1513	>	end function FF_RequiresPrepairCalc
1514	>
1515		#ifdef PROFILE
1516	<	function getforcetime() result(totalforcetime)
1517	<	real(kind=dp) :: totalforcetime
1518	<	totalforcetime = forcetime
1519	<	end function getforcetime
1516	>	function getforcetime() result(totalforcetime)
1517	>	real(kind=dp) :: totalforcetime
1518	>	totalforcetime = forcetime
1519	>	end function getforcetime
1520		#endif
1196	–
1197	–	!! This cleans componets of force arrays belonging only to fortran
1521
1522	<	subroutine add_stress_tensor(dpair, fpair)
1200	<
1201	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1202	<
1203	<	! because the d vector is the rj - ri vector, and
1204	<	! because fx, fy, fz are the force on atom i, we need a
1205	<	! negative sign here:
1206	<
1207	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1208	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1209	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1210	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1211	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1212	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1213	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1214	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1215	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1216	<
1217	<	virial_Temp = virial_Temp + &
1218	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1219	<
1220	<	end subroutine add_stress_tensor
1221	<
1222	<	end module doForces
1522	>	!! This cleans componets of force arrays belonging only to fortran
1523
1524	<	!! Interfaces for C programs to module....
1524	>	subroutine add_stress_tensor(dpair, fpair)
1525
1526	<	subroutine initFortranFF(use_RF_c, thisStat)
1227	<	use doForces, ONLY: init_FF
1228	<	logical, intent(in) :: use_RF_c
1526	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1527
1528	<	integer, intent(out) :: thisStat
1529	<	call init_FF(use_RF_c, thisStat)
1528	>	! because the d vector is the rj - ri vector, and
1529	>	! because fx, fy, fz are the force on atom i, we need a
1530	>	! negative sign here:
1531
1532	<	end subroutine initFortranFF
1532	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1533	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1534	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1535	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1536	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1537	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1538	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1539	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1540	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1541
1542	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1543	<	do_pot_c, do_stress_c, error)
1237	<
1238	<	use definitions, ONLY: dp
1239	<	use simulation
1240	<	use doForces, ONLY: do_force_loop
1241	<	!! Position array provided by C, dimensioned by getNlocal
1242	<	real ( kind = dp ), dimension(3, nLocal) :: q
1243	<	!! molecular center-of-mass position array
1244	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1245	<	!! Rotation Matrix for each long range particle in simulation.
1246	<	real( kind = dp), dimension(9, nLocal) :: A
1247	<	!! Unit vectors for dipoles (lab frame)
1248	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1249	<	!! Force array provided by C, dimensioned by getNlocal
1250	<	real ( kind = dp ), dimension(3,nLocal) :: f
1251	<	!! Torsion array provided by C, dimensioned by getNlocal
1252	<	real( kind = dp ), dimension(3,nLocal) :: t
1542	>	virial_Temp = virial_Temp + &
1543	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1544
1545	<	!! Stress Tensor
1546	<	real( kind = dp), dimension(9) :: tau
1547	<	real ( kind = dp ) :: pot
1257	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1258	<	integer :: error
1259	<
1260	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1261	<	do_pot_c, do_stress_c, error)
1262	<
1263	<	end subroutine doForceloop
1545	>	end subroutine add_stress_tensor
1546	>
1547	>	end module doForces

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