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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1610 by gezelter, Wed Oct 20 04:19:55 2004 UTC vs.
Revision 2461 by gezelter, Mon Nov 21 22:59:02 2005 UTC

#	Line 1 | Line 1
1	+	!!
2	+	!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	+	!!
4	+	!! The University of Notre Dame grants you ("Licensee") a
5	+	!! non-exclusive, royalty free, license to use, modify and
6	+	!! redistribute this software in source and binary code form, provided
7	+	!! that the following conditions are met:
8	+	!!
9	+	!! 1. Acknowledgement of the program authors must be made in any
10	+	!!    publication of scientific results based in part on use of the
11	+	!!    program.  An acceptable form of acknowledgement is citation of
12	+	!!    the article in which the program was described (Matthew
13	+	!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	+	!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	+	!!    Parallel Simulation Engine for Molecular Dynamics,"
16	+	!!    J. Comput. Chem. 26, pp. 252-271 (2005))
17	+	!!
18	+	!! 2. Redistributions of source code must retain the above copyright
19	+	!!    notice, this list of conditions and the following disclaimer.
20	+	!!
21	+	!! 3. Redistributions in binary form must reproduce the above copyright
22	+	!!    notice, this list of conditions and the following disclaimer in the
23	+	!!    documentation and/or other materials provided with the
24	+	!!    distribution.
25	+	!!
26	+	!! This software is provided "AS IS," without a warranty of any
27	+	!! kind. All express or implied conditions, representations and
28	+	!! warranties, including any implied warranty of merchantability,
29	+	!! fitness for a particular purpose or non-infringement, are hereby
30	+	!! excluded.  The University of Notre Dame and its licensors shall not
31	+	!! be liable for any damages suffered by licensee as a result of
32	+	!! using, modifying or distributing the software or its
33	+	!! derivatives. In no event will the University of Notre Dame or its
34	+	!! licensors be liable for any lost revenue, profit or data, or for
35	+	!! direct, indirect, special, consequential, incidental or punitive
36	+	!! damages, however caused and regardless of the theory of liability,
37	+	!! arising out of the use of or inability to use software, even if the
38	+	!! University of Notre Dame has been advised of the possibility of
39	+	!! such damages.
40	+	!!
41	+
42		!! doForces.F90
43		!! module doForces
44		!! Calculates Long Range forces.
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.1 2004-10-20 04:19:55 gezelter Exp $, $Date: 2004-10-20 04:19:55 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $
48	>	!! @version $Id: doForces.F90,v 1.69 2005-11-21 22:58:35 gezelter Exp $, $Date: 2005-11-21 22:58:35 $, $Name: not supported by cvs2svn $, $Revision: 1.69 $
49
50	+
51		module doForces
52		use force_globals
53		use simulation
#	Line 14 | Line 56 | module doForces
56		use switcheroo
57		use neighborLists
58		use lj
59	<	use sticky_pair
60	<	use dipole_dipole
61	<	use charge_charge
62	<	use reaction_field
21	<	use gb_pair
59	>	use sticky
60	>	use electrostatic_module
61	>	use gayberne
62	>	use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	Line 30 | Line 72 | module doForces
72		PRIVATE
73
74		#define __FORTRAN90
33	–	#include "UseTheForce/fForceField.h"
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.
41	–	logical, save :: havePolicies = .false.
85		logical, save :: haveSIMvariables = .false.
43	–	logical, save :: havePropertyMap = .false.
86		logical, save :: haveSaneForceField = .false.
87	<	logical, save :: FF_uses_LJ
88	<	logical, save :: FF_uses_sticky
89	<	logical, save :: FF_uses_charges
90	<	logical, save :: FF_uses_dipoles
91	<	logical, save :: FF_uses_RF
92	<	logical, save :: FF_uses_GB
87	>	logical, save :: haveInteractionHash = .false.
88	>	logical, save :: haveGtypeCutoffMap = .false.
89	>	logical, save :: haveDefaultCutoffs = .false.
90	>	logical, save :: haveSkinThickness = .false.
91	>	logical, save :: haveElectrostaticSummationMethod = .false.
92	>	logical, save :: haveCutoffPolicy = .false.
93	>	logical, save :: VisitCutoffsAfterComputing = .false.
94	>
95	>	logical, save :: FF_uses_DirectionalAtoms
96	>	logical, save :: FF_uses_Dipoles
97	>	logical, save :: FF_uses_GayBerne
98		logical, save :: FF_uses_EAM
99	<	logical, save :: SIM_uses_LJ
100	<	logical, save :: SIM_uses_sticky
101	<	logical, save :: SIM_uses_charges
102	<	logical, save :: SIM_uses_dipoles
103	<	logical, save :: SIM_uses_RF
57	<	logical, save :: SIM_uses_GB
99	>	logical, save :: FF_uses_SC
100	>	logical, save :: FF_uses_MEAM
101	>
102	>
103	>	logical, save :: SIM_uses_DirectionalAtoms
104		logical, save :: SIM_uses_EAM
105	+	logical, save :: SIM_uses_SC
106	+	logical, save :: SIM_uses_MEAM
107		logical, save :: SIM_requires_postpair_calc
108		logical, save :: SIM_requires_prepair_calc
61	–	logical, save :: SIM_uses_directional_atoms
109		logical, save :: SIM_uses_PBC
63	–	logical, save :: SIM_uses_molecular_cutoffs
110
111	<	real(kind=dp), save :: rlist, rlistsq
111	>	integer, save :: electrostaticSummationMethod
112	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
113
114	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
115	+	real(kind=dp), save :: skinThickness
116	+	logical, save :: defaultDoShift
117	+
118		public :: init_FF
119	+	public :: setCutoffs
120	+	public :: cWasLame
121	+	public :: setElectrostaticMethod
122	+	public :: setCutoffPolicy
123	+	public :: setSkinThickness
124		public :: do_force_loop
69	–	public :: setRlistDF
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 74 | Line 129 | module doForces
129		real :: forceTimeInitial, forceTimeFinal
130		integer :: nLoops
131		#endif
132	+
133	+	!! Variables for cutoff mapping and interaction mapping
134	+	! Bit hash to determine pair-pair interactions.
135	+	integer, dimension(:,:), allocatable :: InteractionHash
136	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
137	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
138	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
139
140	<	type :: Properties
141	<	logical :: is_lj     = .false.
80	<	logical :: is_sticky = .false.
81	<	logical :: is_dp     = .false.
82	<	logical :: is_gb     = .false.
83	<	logical :: is_eam    = .false.
84	<	logical :: is_charge = .false.
85	<	real(kind=DP) :: charge = 0.0_DP
86	<	real(kind=DP) :: dipole_moment = 0.0_DP
87	<	end type Properties
140	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
141	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
142
143	<	type(Properties), dimension(:),allocatable :: PropertyMap
143	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
144	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
145	>	type ::gtypeCutoffs
146	>	real(kind=dp) :: rcut
147	>	real(kind=dp) :: rcutsq
148	>	real(kind=dp) :: rlistsq
149	>	end type gtypeCutoffs
150	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
151
152		contains
153
154	<	subroutine setRlistDF( this_rlist )
94	<
95	<	real(kind=dp) :: this_rlist
96	<
97	<	rlist = this_rlist
98	<	rlistsq = rlist * rlist
99	<
100	<	haveRlist = .true.
101	<
102	<	end subroutine setRlistDF
103	<
104	<	subroutine createPropertyMap(status)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
106	–	integer :: 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
180	<	status = 0
181	<
180	>	if (.not. associated(atypes)) then
181	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
182	>	return
183	>	endif
184	>
185		nAtypes = getSize(atypes)
186	<
186	>
187		if (nAtypes == 0) then
188	<	status = -1
188	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
189		return
190		end if
191	<
192	<	if (.not. allocated(PropertyMap)) then
193	<	allocate(PropertyMap(nAtypes))
191	>
192	>	if (.not. allocated(InteractionHash)) then
193	>	allocate(InteractionHash(nAtypes,nAtypes))
194	>	else
195	>	deallocate(InteractionHash)
196	>	allocate(InteractionHash(nAtypes,nAtypes))
197		endif
198
199	+	if (.not. allocated(atypeMaxCutoff)) then
200	+	allocate(atypeMaxCutoff(nAtypes))
201	+	else
202	+	deallocate(atypeMaxCutoff)
203	+	allocate(atypeMaxCutoff(nAtypes))
204	+	endif
205	+
206		do i = 1, nAtypes
207	<	call getElementProperty(atypes, i, "is_LJ", thisProperty)
208	<	PropertyMap(i)%is_LJ = thisProperty
207	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
208	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
209	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
210	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
211	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
212	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
213	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
214	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
215	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
216
217	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
129	<	PropertyMap(i)%is_Charge = thisProperty
130	<
131	<	if (thisProperty) then
132	<	call getElementProperty(atypes, i, "charge", thisDPproperty)
133	<	PropertyMap(i)%charge = thisDPproperty
134	<	endif
217	>	do j = i, nAtypes
218
219	<	call getElementProperty(atypes, i, "is_DP", thisProperty)
220	<	PropertyMap(i)%is_DP = thisProperty
219	>	iHash = 0
220	>	myRcut = 0.0_dp
221
222	<	if (thisProperty) then
223	<	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
224	<	PropertyMap(i)%dipole_moment = thisDPproperty
225	<	endif
222	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
223	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
224	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
225	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
226	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
227	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
228	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
229	>	call getElementProperty(atypes, j, "is_SC", j_is_SC)
230	>	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
231
232	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
233	<	PropertyMap(i)%is_Sticky = thisProperty
234	<	call getElementProperty(atypes, i, "is_GB", thisProperty)
235	<	PropertyMap(i)%is_GB = thisProperty
236	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
237	<	PropertyMap(i)%is_EAM = thisProperty
238	<	end do
232	>	if (i_is_LJ .and. j_is_LJ) then
233	>	iHash = ior(iHash, LJ_PAIR)
234	>	endif
235	>
236	>	if (i_is_Elect .and. j_is_Elect) then
237	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
238	>	endif
239	>
240	>	if (i_is_Sticky .and. j_is_Sticky) then
241	>	iHash = ior(iHash, STICKY_PAIR)
242	>	endif
243
244	<	havePropertyMap = .true.
244	>	if (i_is_StickyP .and. j_is_StickyP) then
245	>	iHash = ior(iHash, STICKYPOWER_PAIR)
246	>	endif
247
248	<	end subroutine createPropertyMap
248	>	if (i_is_EAM .and. j_is_EAM) then
249	>	iHash = ior(iHash, EAM_PAIR)
250	>	endif
251
252	<	subroutine setSimVariables()
253	<	SIM_uses_LJ = SimUsesLJ()
254	<	SIM_uses_sticky = SimUsesSticky()
159	<	SIM_uses_charges = SimUsesCharges()
160	<	SIM_uses_dipoles = SimUsesDipoles()
161	<	SIM_uses_RF = SimUsesRF()
162	<	SIM_uses_GB = SimUsesGB()
163	<	SIM_uses_EAM = SimUsesEAM()
164	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
165	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
166	<	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
167	<	SIM_uses_PBC = SimUsesPBC()
168	<	!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs()
252	>	if (i_is_SC .and. j_is_SC) then
253	>	iHash = ior(iHash, SC_PAIR)
254	>	endif
255
256	<	haveSIMvariables = .true.
256	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
257	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
258	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
259
260	<	return
261	<	end subroutine setSimVariables
260	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
261	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
262	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
263
175	–	subroutine doReadyCheck(error)
176	–	integer, intent(out) :: error
264
265	<	integer :: myStatus
265	>	InteractionHash(i,j) = iHash
266	>	InteractionHash(j,i) = iHash
267
268	<	error = 0
268	>	end do
269	>
270	>	end do
271	>
272	>	haveInteractionHash = .true.
273	>	end subroutine createInteractionHash
274	>
275	>	subroutine createGtypeCutoffMap()
276	>
277	>	logical :: i_is_LJ
278	>	logical :: i_is_Elect
279	>	logical :: i_is_Sticky
280	>	logical :: i_is_StickyP
281	>	logical :: i_is_GB
282	>	logical :: i_is_EAM
283	>	logical :: i_is_Shape
284	>	logical :: GtypeFound
285	>
286	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
287	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
288	>	integer :: nGroupsInRow
289	>	integer :: nGroupsInCol
290	>	integer :: nGroupTypesRow,nGroupTypesCol
291	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
292	>	real(kind=dp) :: biggestAtypeCutoff
293	>
294	>	if (.not. haveInteractionHash) then
295	>	call createInteractionHash()
296	>	endif
297	>	#ifdef IS_MPI
298	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
299	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
300	>	#endif
301	>	nAtypes = getSize(atypes)
302	>	! Set all of the initial cutoffs to zero.
303	>	atypeMaxCutoff = 0.0_dp
304	>	do i = 1, nAtypes
305	>	if (SimHasAtype(i)) then
306	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
307	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
308	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
309	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
310	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
311	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
312	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
313	>
314	>
315	>	if (haveDefaultCutoffs) then
316	>	atypeMaxCutoff(i) = defaultRcut
317	>	else
318	>	if (i_is_LJ) then
319	>	thisRcut = getSigma(i) * 2.5_dp
320	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	>	endif
322	>	if (i_is_Elect) then
323	>	thisRcut = defaultRcut
324	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	>	endif
326	>	if (i_is_Sticky) then
327	>	thisRcut = getStickyCut(i)
328	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	>	endif
330	>	if (i_is_StickyP) then
331	>	thisRcut = getStickyPowerCut(i)
332	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	>	endif
334	>	if (i_is_GB) then
335	>	thisRcut = getGayBerneCut(i)
336	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	>	endif
338	>	if (i_is_EAM) then
339	>	thisRcut = getEAMCut(i)
340	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
341	>	endif
342	>	if (i_is_Shape) then
343	>	thisRcut = getShapeCut(i)
344	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
345	>	endif
346	>	endif
347	>
348	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
349	>	biggestAtypeCutoff = atypeMaxCutoff(i)
350	>	endif
351	>
352	>	endif
353	>	enddo
354
355	<	if (.not. havePropertyMap) then
355	>	istart = 1
356	>	jstart = 1
357	>	#ifdef IS_MPI
358	>	iend = nGroupsInRow
359	>	jend = nGroupsInCol
360	>	#else
361	>	iend = nGroups
362	>	jend = nGroups
363	>	#endif
364	>
365	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
366	>	if(.not.allocated(groupToGtypeRow)) then
367	>	!  allocate(groupToGtype(iend))
368	>	allocate(groupToGtypeRow(iend))
369	>	else
370	>	deallocate(groupToGtypeRow)
371	>	allocate(groupToGtypeRow(iend))
372	>	endif
373	>	if(.not.allocated(groupMaxCutoffRow)) then
374	>	allocate(groupMaxCutoffRow(iend))
375	>	else
376	>	deallocate(groupMaxCutoffRow)
377	>	allocate(groupMaxCutoffRow(iend))
378	>	end if
379
380	<	myStatus = 0
380	>	if(.not.allocated(gtypeMaxCutoffRow)) then
381	>	allocate(gtypeMaxCutoffRow(iend))
382	>	else
383	>	deallocate(gtypeMaxCutoffRow)
384	>	allocate(gtypeMaxCutoffRow(iend))
385	>	endif
386
186	–	call createPropertyMap(myStatus)
387
388	<	if (myStatus .ne. 0) then
389	<	write(default_error, *) 'createPropertyMap failed in doForces!'
390	<	error = -1
391	<	return
388	>	#ifdef IS_MPI
389	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
390	>	if(.not.associated(groupToGtypeCol)) then
391	>	allocate(groupToGtypeCol(jend))
392	>	else
393	>	deallocate(groupToGtypeCol)
394	>	allocate(groupToGtypeCol(jend))
395	>	end if
396	>
397	>	if(.not.associated(groupToGtypeCol)) then
398	>	allocate(groupToGtypeCol(jend))
399	>	else
400	>	deallocate(groupToGtypeCol)
401	>	allocate(groupToGtypeCol(jend))
402	>	end if
403	>	if(.not.associated(gtypeMaxCutoffCol)) then
404	>	allocate(gtypeMaxCutoffCol(jend))
405	>	else
406	>	deallocate(gtypeMaxCutoffCol)
407	>	allocate(gtypeMaxCutoffCol(jend))
408	>	end if
409	>
410	>	groupMaxCutoffCol = 0.0_dp
411	>	gtypeMaxCutoffCol = 0.0_dp
412	>
413	>	#endif
414	>	groupMaxCutoffRow = 0.0_dp
415	>	gtypeMaxCutoffRow = 0.0_dp
416	>
417	>
418	>	!! first we do a single loop over the cutoff groups to find the
419	>	!! largest cutoff for any atypes present in this group.  We also
420	>	!! create gtypes at this point.
421	>
422	>	tol = 1.0d-6
423	>	nGroupTypesRow = 0
424	>
425	>	do i = istart, iend
426	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
427	>	groupMaxCutoffRow(i) = 0.0_dp
428	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
429	>	atom1 = groupListRow(ia)
430	>	#ifdef IS_MPI
431	>	me_i = atid_row(atom1)
432	>	#else
433	>	me_i = atid(atom1)
434	>	#endif
435	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
436	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
437	>	endif
438	>	enddo
439	>
440	>	if (nGroupTypesRow.eq.0) then
441	>	nGroupTypesRow = nGroupTypesRow + 1
442	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
443	>	groupToGtypeRow(i) = nGroupTypesRow
444	>	else
445	>	GtypeFound = .false.
446	>	do g = 1, nGroupTypesRow
447	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
448	>	groupToGtypeRow(i) = g
449	>	GtypeFound = .true.
450	>	endif
451	>	enddo
452	>	if (.not.GtypeFound) then
453	>	nGroupTypesRow = nGroupTypesRow + 1
454	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
455	>	groupToGtypeRow(i) = nGroupTypesRow
456	>	endif
457	>	endif
458	>	enddo
459	>
460	>	#ifdef IS_MPI
461	>	do j = jstart, jend
462	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
463	>	groupMaxCutoffCol(j) = 0.0_dp
464	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
465	>	atom1 = groupListCol(ja)
466	>
467	>	me_j = atid_col(atom1)
468	>
469	>	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
470	>	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
471	>	endif
472	>	enddo
473	>
474	>	if (nGroupTypesCol.eq.0) then
475	>	nGroupTypesCol = nGroupTypesCol + 1
476	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
477	>	groupToGtypeCol(j) = nGroupTypesCol
478	>	else
479	>	GtypeFound = .false.
480	>	do g = 1, nGroupTypesCol
481	>	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
482	>	groupToGtypeCol(j) = g
483	>	GtypeFound = .true.
484	>	endif
485	>	enddo
486	>	if (.not.GtypeFound) then
487	>	nGroupTypesCol = nGroupTypesCol + 1
488	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
489	>	groupToGtypeCol(j) = nGroupTypesCol
490	>	endif
491		endif
492	+	enddo
493	+
494	+	#else
495	+	! Set pointers to information we just found
496	+	nGroupTypesCol = nGroupTypesRow
497	+	groupToGtypeCol => groupToGtypeRow
498	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
499	+	groupMaxCutoffCol => groupMaxCutoffRow
500	+	#endif
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	+
524	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
525	+
526	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
527	+
528	+	if (.not.haveSkinThickness) then
529	+	skinThickness = 1.0_dp
530	+	endif
531	+
532	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
533	+
534	+	! sanity check
535	+
536	+	if (haveDefaultCutoffs) then
537	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
538	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
539	+	endif
540	+	endif
541	+	enddo
542	+	enddo
543	+
544	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
545	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
546	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
547	+	#ifdef IS_MPI
548	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
549	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
550	+	#endif
551	+	groupMaxCutoffCol => null()
552	+	gtypeMaxCutoffCol => null()
553	+
554	+	haveGtypeCutoffMap = .true.
555	+	end subroutine createGtypeCutoffMap
556	+
557	+	subroutine setCutoffs(defRcut, defRsw)
558	+
559	+	real(kind=dp),intent(in) :: defRcut, defRsw
560	+	character(len = statusMsgSize) :: errMsg
561	+	integer :: localError
562	+
563	+	defaultRcut = defRcut
564	+	defaultRsw = defRsw
565	+
566	+	defaultDoShift = .false.
567	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
568	+
569	+	write(errMsg, *) &
570	+	'cutoffRadius and switchingRadius are set to the same', newline &
571	+	// tab, 'value.  OOPSE will use shifted ', newline &
572	+	// tab, 'potentials instead of switching functions.'
573	+
574	+	call handleInfo("setCutoffs", errMsg)
575	+
576	+	defaultDoShift = .true.
577	+
578	+	endif
579	+
580	+	localError = 0
581	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
582	+	call setCutoffEAM( defaultRcut, localError)
583	+	if (localError /= 0) then
584	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
585	+	call handleError("setCutoffs", errMsg)
586	+	end if
587	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
588	+
589	+	haveDefaultCutoffs = .true.
590	+	end subroutine setCutoffs
591	+
592	+	subroutine cWasLame()
593	+
594	+	VisitCutoffsAfterComputing = .true.
595	+	return
596	+
597	+	end subroutine cWasLame
598	+
599	+	subroutine setCutoffPolicy(cutPolicy)
600	+
601	+	integer, intent(in) :: cutPolicy
602	+
603	+	cutoffPolicy = cutPolicy
604	+	haveCutoffPolicy = .true.
605	+
606	+	call createGtypeCutoffMap()
607	+
608	+	end subroutine setCutoffPolicy
609	+
610	+	subroutine setElectrostaticMethod( thisESM )
611	+
612	+	integer, intent(in) :: thisESM
613	+
614	+	electrostaticSummationMethod = thisESM
615	+	haveElectrostaticSummationMethod = .true.
616	+
617	+	end subroutine setElectrostaticMethod
618	+
619	+	subroutine setSkinThickness( thisSkin )
620	+
621	+	real(kind=dp), intent(in) :: thisSkin
622	+
623	+	skinThickness = thisSkin
624	+	haveSkinThickness = .true.
625	+
626	+	call createGtypeCutoffMap()
627	+
628	+	end subroutine setSkinThickness
629	+
630	+	subroutine setSimVariables()
631	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
632	+	SIM_uses_EAM = SimUsesEAM()
633	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
634	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
635	+	SIM_uses_PBC = SimUsesPBC()
636	+
637	+	haveSIMvariables = .true.
638	+
639	+	return
640	+	end subroutine setSimVariables
641	+
642	+	subroutine doReadyCheck(error)
643	+	integer, intent(out) :: error
644	+
645	+	integer :: myStatus
646	+
647	+	error = 0
648	+
649	+	if (.not. haveInteractionHash) then
650	+	call createInteractionHash()
651		endif
652
653	<	if (.not. haveSIMvariables) then
654	<	call setSimVariables()
653	>	if (.not. haveGtypeCutoffMap) then
654	>	call createGtypeCutoffMap()
655		endif
656
657	<	if (.not. haveRlist) then
658	<	write(default_error, *) 'rList has not been set in doForces!'
659	<	error = -1
202	<	return
657	>
658	>	if (VisitCutoffsAfterComputing) then
659	>	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
660		endif
661
662	<	if (SIM_uses_LJ .and. FF_uses_LJ) then
663	<	if (.not. havePolicies) then
664	<	write(default_error, *) 'LJ mixing Policies have not been set in doForces!'
208	<	error = -1
209	<	return
210	<	endif
662	>
663	>	if (.not. haveSIMvariables) then
664	>	call setSimVariables()
665		endif
666
667	+	!  if (.not. haveRlist) then
668	+	!     write(default_error, *) 'rList has not been set in doForces!'
669	+	!     error = -1
670	+	!     return
671	+	!  endif
672	+
673		if (.not. haveNeighborList) then
674		write(default_error, *) 'neighbor list has not been initialized in doForces!'
675		error = -1
#	Line 231 | Line 691 | contains
691		#endif
692		return
693		end subroutine doReadyCheck
234	–
694
236	–	subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat)
695
696	<	integer, intent(in) :: LJMIXPOLICY
239	<	logical, intent(in) :: use_RF_c
696	>	subroutine init_FF(thisStat)
697
698		integer, intent(out) :: thisStat
699		integer :: my_status, nMatches
700		integer, pointer :: MatchList(:) => null()
244	–	real(kind=dp) :: rcut, rrf, rt, dielect
701
702		!! assume things are copacetic, unless they aren't
703		thisStat = 0
704
249	–	!! Fortran's version of a cast:
250	–	FF_uses_RF = use_RF_c
251	–
705		!! init_FF is called *after* all of the atom types have been
706		!! defined in atype_module using the new_atype subroutine.
707		!!
708		!! this will scan through the known atypes and figure out what
709		!! interactions are used by the force field.
710	<
711	<	FF_uses_LJ = .false.
712	<	FF_uses_sticky = .false.
713	<	FF_uses_charges = .false.
261	<	FF_uses_dipoles = .false.
262	<	FF_uses_GB = .false.
710	>
711	>	FF_uses_DirectionalAtoms = .false.
712	>	FF_uses_Dipoles = .false.
713	>	FF_uses_GayBerne = .false.
714		FF_uses_EAM = .false.
264	–
265	–	call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
266	–	if (nMatches .gt. 0) FF_uses_LJ = .true.
715
716	<	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
717	<	if (nMatches .gt. 0) FF_uses_charges = .true.
716	>	call getMatchingElementList(atypes, "is_Directional", .true., &
717	>	nMatches, MatchList)
718	>	if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
719
720	<	call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
721	<	if (nMatches .gt. 0) FF_uses_dipoles = .true.
720	>	call getMatchingElementList(atypes, "is_Dipole", .true., &
721	>	nMatches, MatchList)
722	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
723
724	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
725	<	MatchList)
726	<	if (nMatches .gt. 0) FF_uses_Sticky = .true.
727	<
278	<	call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList)
279	<	if (nMatches .gt. 0) FF_uses_GB = .true.
280	<
724	>	call getMatchingElementList(atypes, "is_GayBerne", .true., &
725	>	nMatches, MatchList)
726	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
727	>
728		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
729		if (nMatches .gt. 0) FF_uses_EAM = .true.
283	–
284	–	!! Assume sanity (for the sake of argument)
285	–	haveSaneForceField = .true.
730
287	–	!! check to make sure the FF_uses_RF setting makes sense
288	–
289	–	if (FF_uses_dipoles) then
290	–	if (FF_uses_RF) then
291	–	dielect = getDielect()
292	–	call initialize_rf(dielect)
293	–	endif
294	–	else
295	–	if (FF_uses_RF) then
296	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
297	–	thisStat = -1
298	–	haveSaneForceField = .false.
299	–	return
300	–	endif
301	–	endif
731
732	<	if (FF_uses_LJ) then
304	<
305	<	select case (LJMIXPOLICY)
306	<	case (LB_MIXING_RULE)
307	<	call init_lj_FF(LB_MIXING_RULE, my_status)
308	<	case (EXPLICIT_MIXING_RULE)
309	<	call init_lj_FF(EXPLICIT_MIXING_RULE, my_status)
310	<	case default
311	<	write(default_error,*) 'unknown LJ Mixing Policy!'
312	<	thisStat = -1
313	<	haveSaneForceField = .false.
314	<	return
315	<	end select
316	<	if (my_status /= 0) then
317	<	thisStat = -1
318	<	haveSaneForceField = .false.
319	<	return
320	<	end if
321	<	havePolicies = .true.
322	<	endif
732	>	haveSaneForceField = .true.
733
324	–	if (FF_uses_sticky) then
325	–	call check_sticky_FF(my_status)
326	–	if (my_status /= 0) then
327	–	thisStat = -1
328	–	haveSaneForceField = .false.
329	–	return
330	–	end if
331	–	endif
332	–
333	–
734		if (FF_uses_EAM) then
735	<	call init_EAM_FF(my_status)
735	>	call init_EAM_FF(my_status)
736		if (my_status /= 0) then
737		write(default_error, *) "init_EAM_FF returned a bad status"
738		thisStat = -1
#	Line 341 | Line 741 | contains
741		end if
742		endif
743
344	–	if (FF_uses_GB) then
345	–	call check_gb_pair_FF(my_status)
346	–	if (my_status .ne. 0) then
347	–	thisStat = -1
348	–	haveSaneForceField = .false.
349	–	return
350	–	endif
351	–	endif
352	–
353	–	if (FF_uses_GB .and. FF_uses_LJ) then
354	–	endif
744		if (.not. haveNeighborList) then
745		!! Create neighbor lists
746		call expandNeighborList(nLocal, my_status)
#	Line 363 | Line 752 | contains
752		haveNeighborList = .true.
753		endif
754
366	–
367	–
755		end subroutine init_FF
369	–
756
757	+
758		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
759		!------------------------------------------------------------->
760	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
760	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
761		do_pot_c, do_stress_c, error)
762		!! Position array provided by C, dimensioned by getNlocal
763		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 379 | Line 766 | contains
766		!! Rotation Matrix for each long range particle in simulation.
767		real( kind = dp), dimension(9, nLocal) :: A
768		!! Unit vectors for dipoles (lab frame)
769	<	real( kind = dp ), dimension(3,nLocal) :: u_l
769	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
770		!! Force array provided by C, dimensioned by getNlocal
771		real ( kind = dp ), dimension(3,nLocal) :: f
772		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 387 | Line 774 | contains
774
775		!! Stress Tensor
776		real( kind = dp), dimension(9) :: tau
777	<	real ( kind = dp ) :: pot
777	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
778		logical ( kind = 2) :: do_pot_c, do_stress_c
779		logical :: do_pot
780		logical :: do_stress
781		logical :: in_switching_region
782		#ifdef IS_MPI
783	<	real( kind = DP ) :: pot_local
783	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
784		integer :: nAtomsInRow
785		integer :: nAtomsInCol
786		integer :: nprocs
#	Line 408 | Line 795 | contains
795		integer :: nlist
796		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
797		real( kind = DP ) :: sw, dswdr, swderiv, mf
798	+	real( kind = DP ) :: rVal
799		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
800		real(kind=dp) :: rfpot, mu_i, virial
801	+	real(kind=dp):: rCut
802		integer :: me_i, me_j, n_in_i, n_in_j
803		logical :: is_dp_i
804		integer :: neighborListSize
#	Line 417 | Line 806 | contains
806		integer :: localError
807		integer :: propPack_i, propPack_j
808		integer :: loopStart, loopEnd, loop
809	+	integer :: iHash
810	+	integer :: i1
811	+
812
421	–	real(kind=dp) :: listSkin = 1.0
422	–
813		!! initialize local variables
814	<
814	>
815		#ifdef IS_MPI
816		pot_local = 0.0_dp
817		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 431 | Line 821 | contains
821		#else
822		natoms = nlocal
823		#endif
824	<
824	>
825		call doReadyCheck(localError)
826		if ( localError .ne. 0 ) then
827		call handleError("do_force_loop", "Not Initialized")
#	Line 439 | Line 829 | contains
829		return
830		end if
831		call zero_work_arrays()
832	<
832	>
833		do_pot = do_pot_c
834		do_stress = do_stress_c
835	<
835	>
836		! Gather all information needed by all force loops:
837	<
837	>
838		#ifdef IS_MPI
839	<
839	>
840		call gather(q, q_Row, plan_atom_row_3d)
841		call gather(q, q_Col, plan_atom_col_3d)
842
843		call gather(q_group, q_group_Row, plan_group_row_3d)
844		call gather(q_group, q_group_Col, plan_group_col_3d)
845	<
846	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
847	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
848	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
849	<
845	>
846	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
847	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
848	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
849	>
850		call gather(A, A_Row, plan_atom_row_rotation)
851		call gather(A, A_Col, plan_atom_col_rotation)
852		endif
853	<
853	>
854		#endif
855	<
855	>
856		!! Begin force loop timing:
857		#ifdef PROFILE
858		call cpu_time(forceTimeInitial)
859		nloops = nloops + 1
860		#endif
861	<
861	>
862		loopEnd = PAIR_LOOP
863		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
864		loopStart = PREPAIR_LOOP
#	Line 482 | Line 872 | contains
872		! (but only on the first time through):
873		if (loop .eq. loopStart) then
874		#ifdef IS_MPI
875	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
876	<	update_nlist)
875	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
876	>	update_nlist)
877		#else
878	<	call checkNeighborList(nGroups, q_group, listSkin, &
879	<	update_nlist)
878	>	call checkNeighborList(nGroups, q_group, skinThickness, &
879	>	update_nlist)
880		#endif
881		endif
882	<
882	>
883		if (update_nlist) then
884		!! save current configuration and construct neighbor list
885		#ifdef IS_MPI
#	Line 500 | Line 890 | contains
890		neighborListSize = size(list)
891		nlist = 0
892		endif
893	<
893	>
894		istart = 1
895		#ifdef IS_MPI
896		iend = nGroupsInRow
#	Line 510 | Line 900 | contains
900		outer: do i = istart, iend
901
902		if (update_nlist) point(i) = nlist + 1
903	<
903	>
904		n_in_i = groupStartRow(i+1) - groupStartRow(i)
905	<
905	>
906		if (update_nlist) then
907		#ifdef IS_MPI
908		jstart = 1
#	Line 527 | Line 917 | contains
917		! make sure group i has neighbors
918		if (jstart .gt. jend) cycle outer
919		endif
920	<
920	>
921		do jnab = jstart, jend
922		if (update_nlist) then
923		j = jnab
#	Line 536 | Line 926 | contains
926		endif
927
928		#ifdef IS_MPI
929	+	me_j = atid_col(j)
930		call get_interatomic_vector(q_group_Row(:,i), &
931		q_group_Col(:,j), d_grp, rgrpsq)
932		#else
933	+	me_j = atid(j)
934		call get_interatomic_vector(q_group(:,i), &
935		q_group(:,j), d_grp, rgrpsq)
936	<	#endif
936	>	#endif
937
938	<	if (rgrpsq < rlistsq) then
938	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
939		if (update_nlist) then
940		nlist = nlist + 1
941	<
941	>
942		if (nlist > neighborListSize) then
943		#ifdef IS_MPI
944		call expandNeighborList(nGroupsInRow, listerror)
#	Line 560 | Line 952 | contains
952		end if
953		neighborListSize = size(list)
954		endif
955	<
955	>
956		list(nlist) = j
957		endif
958	+
959	+
960
961	<	if (loop .eq. PAIR_LOOP) then
962	<	vij = 0.0d0
963	<	fij(1:3) = 0.0d0
964	<	endif
965	<
966	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
967	<	in_switching_region)
574	<
575	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
576	<
577	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
961	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
962	>
963	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
964	>	if (loop .eq. PAIR_LOOP) then
965	>	vij = 0.0d0
966	>	fij(1:3) = 0.0d0
967	>	endif
968
969	<	atom1 = groupListRow(ia)
969	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
970	>	group_switch, in_switching_region)
971
972	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
972	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
973	>
974	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
975
976	<	atom2 = groupListCol(jb)
976	>	atom1 = groupListRow(ia)
977
978	<	if (skipThisPair(atom1, atom2)) cycle inner
979	<
980	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
981	<	d_atm(1:3) = d_grp(1:3)
982	<	ratmsq = rgrpsq
983	<	else
978	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
979	>
980	>	atom2 = groupListCol(jb)
981	>
982	>	if (skipThisPair(atom1, atom2))  cycle inner
983	>
984	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
985	>	d_atm(1:3) = d_grp(1:3)
986	>	ratmsq = rgrpsq
987	>	else
988		#ifdef IS_MPI
989	<	call get_interatomic_vector(q_Row(:,atom1), &
990	<	q_Col(:,atom2), d_atm, ratmsq)
989	>	call get_interatomic_vector(q_Row(:,atom1), &
990	>	q_Col(:,atom2), d_atm, ratmsq)
991		#else
992	<	call get_interatomic_vector(q(:,atom1), &
993	<	q(:,atom2), d_atm, ratmsq)
992	>	call get_interatomic_vector(q(:,atom1), &
993	>	q(:,atom2), d_atm, ratmsq)
994		#endif
995	<	endif
996	<
997	<	if (loop .eq. PREPAIR_LOOP) then
995	>	endif
996	>
997	>	if (loop .eq. PREPAIR_LOOP) then
998		#ifdef IS_MPI
999	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1000	<	rgrpsq, d_grp, do_pot, do_stress, &
1001	<	u_l, A, f, t, pot_local)
999	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1000	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1001	>	eFrame, A, f, t, pot_local)
1002		#else
1003	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1004	<	rgrpsq, d_grp, do_pot, do_stress, &
1005	<	u_l, A, f, t, pot)
1003	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1004	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1005	>	eFrame, A, f, t, pot)
1006		#endif
1007	<	else
1007	>	else
1008		#ifdef IS_MPI
1009	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1010	<	do_pot, &
1011	<	u_l, A, f, t, pot_local, vpair, fpair)
1009	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1010	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1011	>	fpair, d_grp, rgrp, rCut)
1012		#else
1013	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1014	<	do_pot,  &
1015	<	u_l, A, f, t, pot, vpair, fpair)
1013	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1014	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1015	>	d_grp, rgrp, rCut)
1016		#endif
1017	+	vij = vij + vpair
1018	+	fij(1:3) = fij(1:3) + fpair(1:3)
1019	+	endif
1020	+	enddo inner
1021	+	enddo
1022
1023	<	vij = vij + vpair
1024	<	fij(1:3) = fij(1:3) + fpair(1:3)
1025	<	endif
1026	<	enddo inner
1027	<	enddo
1028	<
1029	<	if (loop .eq. PAIR_LOOP) then
1030	<	if (in_switching_region) then
1031	<	swderiv = vij*dswdr/rgrp
1032	<	fij(1) = fij(1) + swderiv*d_grp(1)
631	<	fij(2) = fij(2) + swderiv*d_grp(2)
632	<	fij(3) = fij(3) + swderiv*d_grp(3)
633	<
634	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
635	<	atom1=groupListRow(ia)
636	<	mf = mfactRow(atom1)
1023	>	if (loop .eq. PAIR_LOOP) then
1024	>	if (in_switching_region) then
1025	>	swderiv = vij*dswdr/rgrp
1026	>	fij(1) = fij(1) + swderiv*d_grp(1)
1027	>	fij(2) = fij(2) + swderiv*d_grp(2)
1028	>	fij(3) = fij(3) + swderiv*d_grp(3)
1029	>
1030	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1031	>	atom1=groupListRow(ia)
1032	>	mf = mfactRow(atom1)
1033		#ifdef IS_MPI
1034	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1035	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1036	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1034	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1035	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1036	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1037		#else
1038	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1039	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1040	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1038	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1039	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1040	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1041		#endif
1042	<	enddo
1043	<
1044	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1045	<	atom2=groupListCol(jb)
1046	<	mf = mfactCol(atom2)
1042	>	enddo
1043	>
1044	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1045	>	atom2=groupListCol(jb)
1046	>	mf = mfactCol(atom2)
1047		#ifdef IS_MPI
1048	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1049	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1050	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1048	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1049	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1050	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1051		#else
1052	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1053	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1054	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1052	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1053	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1054	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1055		#endif
1056	<	enddo
1056	>	enddo
1057	>	endif
1058	>
1059	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1060		endif
662	–
663	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1061		endif
1062	<	end if
1062	>	endif
1063		enddo
1064	+
1065		enddo outer
1066	<
1066	>
1067		if (update_nlist) then
1068		#ifdef IS_MPI
1069		point(nGroupsInRow + 1) = nlist + 1
#	Line 679 | Line 1077 | contains
1077		update_nlist = .false.
1078		endif
1079		endif
1080	<
1080	>
1081		if (loop .eq. PREPAIR_LOOP) then
1082		call do_preforce(nlocal, pot)
1083		endif
1084	<
1084	>
1085		enddo
1086	<
1086	>
1087		!! Do timing
1088		#ifdef PROFILE
1089		call cpu_time(forceTimeFinal)
1090		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1091		#endif
1092	<
1092	>
1093		#ifdef IS_MPI
1094		!!distribute forces
1095	<
1095	>
1096		f_temp = 0.0_dp
1097		call scatter(f_Row,f_temp,plan_atom_row_3d)
1098		do i = 1,nlocal
1099		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1100		end do
1101	<
1101	>
1102		f_temp = 0.0_dp
1103		call scatter(f_Col,f_temp,plan_atom_col_3d)
1104		do i = 1,nlocal
1105		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1106		end do
1107	<
1108	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
1107	>
1108	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1109		t_temp = 0.0_dp
1110		call scatter(t_Row,t_temp,plan_atom_row_3d)
1111		do i = 1,nlocal
#	Line 715 | Line 1113 | contains
1113		end do
1114		t_temp = 0.0_dp
1115		call scatter(t_Col,t_temp,plan_atom_col_3d)
1116	<
1116	>
1117		do i = 1,nlocal
1118		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1119		end do
1120		endif
1121	<
1121	>
1122		if (do_pot) then
1123		! scatter/gather pot_row into the members of my column
1124	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1125	<
1124	>	do i = 1,LR_POT_TYPES
1125	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1126	>	end do
1127		! scatter/gather pot_local into all other procs
1128		! add resultant to get total pot
1129		do i = 1, nlocal
1130	<	pot_local = pot_local + pot_Temp(i)
1130	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1131	>	+ pot_Temp(1:LR_POT_TYPES,i)
1132		enddo
1133	<
1133	>
1134		pot_Temp = 0.0_DP
1135	<
1136	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1135	>	do i = 1,LR_POT_TYPES
1136	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1137	>	end do
1138		do i = 1, nlocal
1139	<	pot_local = pot_local + pot_Temp(i)
1139	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1140	>	+ pot_Temp(1:LR_POT_TYPES,i)
1141		enddo
1142	<
1142	>
1143		endif
1144		#endif
1145	<
1146	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1147	<
746	<	if (FF_uses_RF .and. SIM_uses_RF) then
1145	>
1146	>	if (SIM_requires_postpair_calc) then
1147	>	do i = 1, nlocal
1148
1149	<	#ifdef IS_MPI
1150	<	call scatter(rf_Row,rf,plan_atom_row_3d)
750	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
751	<	do i = 1,nlocal
752	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
753	<	end do
754	<	#endif
1149	>	! we loop only over the local atoms, so we don't need row and column
1150	>	! lookups for the types
1151
1152	<	do i = 1, nLocal
1153	<
1154	<	rfpot = 0.0_DP
1152	>	me_i = atid(i)
1153	>
1154	>	! is the atom electrostatic?  See if it would have an
1155	>	! electrostatic interaction with itself
1156	>	iHash = InteractionHash(me_i,me_i)
1157	>
1158	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1159		#ifdef IS_MPI
1160	<	me_i = atid_row(i)
1160	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1161	>	t, do_pot)
1162		#else
1163	<	me_i = atid(i)
1163	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1164	>	t, do_pot)
1165		#endif
1166	+	endif
1167	+
1168	+
1169	+	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1170
1171	<	if (PropertyMap(me_i)%is_DP) then
1171	>	! loop over the excludes to accumulate RF stuff we've
1172	>	! left out of the normal pair loop
1173	>
1174	>	do i1 = 1, nSkipsForAtom(i)
1175	>	j = skipsForAtom(i, i1)
1176
1177	<	mu_i = PropertyMap(me_i)%dipole_moment
1178	<
1179	<	!! The reaction field needs to include a self contribution
1180	<	!! to the field:
1181	<	call accumulate_self_rf(i, mu_i, u_l)
1182	<	!! Get the reaction field contribution to the
1183	<	!! potential and torques:
774	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1177	>	! prevent overcounting of the skips
1178	>	if (i.lt.j) then
1179	>	call get_interatomic_vector(q(:,i), &
1180	>	q(:,j), d_atm, ratmsq)
1181	>	rVal = dsqrt(ratmsq)
1182	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1183	>	in_switching_region)
1184		#ifdef IS_MPI
1185	<	pot_local = pot_local + rfpot
1185	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1186	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1187		#else
1188	<	pot = pot + rfpot
1189	<
1188	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1189	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1190		#endif
1191	<	endif
1192	<	enddo
1193	<	endif
1191	>	endif
1192	>	enddo
1193	>	endif
1194	>	enddo
1195		endif
1196
786	–
1197		#ifdef IS_MPI
1198
1199		if (do_pot) then
1200	<	pot = pot + pot_local
1201	<	!! we assume the c code will do the allreduce to get the total potential
792	<	!! we could do it right here if we needed to...
1200	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1201	>	mpi_comm_world,mpi_err)
1202		endif
1203
1204		if (do_stress) then
#	Line 807 | Line 1216 | contains
1216		endif
1217
1218		#endif
1219	<
1219	>
1220		end subroutine do_force_loop
1221	<
1221	>
1222		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1223	<	u_l, A, f, t, pot, vpair, fpair)
1223	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1224
1225	<	real( kind = dp ) :: pot, vpair, sw
1225	>	real( kind = dp ) :: vpair, sw
1226	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1227		real( kind = dp ), dimension(3) :: fpair
1228		real( kind = dp ), dimension(nLocal)   :: mfact
1229	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1229	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1230		real( kind = dp ), dimension(9,nLocal) :: A
1231		real( kind = dp ), dimension(3,nLocal) :: f
1232		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 824 | Line 1234 | contains
1234		logical, intent(inout) :: do_pot
1235		integer, intent(in) :: i, j
1236		real ( kind = dp ), intent(inout) :: rijsq
1237	<	real ( kind = dp )                :: r
1237	>	real ( kind = dp ), intent(inout) :: r_grp
1238		real ( kind = dp ), intent(inout) :: d(3)
1239	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1240	+	real ( kind = dp ), intent(inout) :: rCut
1241	+	real ( kind = dp ) :: r
1242		integer :: me_i, me_j
1243
1244	+	integer :: iHash
1245	+
1246		r = sqrt(rijsq)
1247		vpair = 0.0d0
1248		fpair(1:3) = 0.0d0
#	Line 839 | Line 1254 | contains
1254		me_i = atid(i)
1255		me_j = atid(j)
1256		#endif
1257	+
1258	+	iHash = InteractionHash(me_i, me_j)
1259
1260	<	if (FF_uses_LJ .and. SIM_uses_LJ) then
1261	<
1262	<	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
846	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
847	<	endif
848	<
1260	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1261	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1262	>	pot(VDW_POT), f, do_pot)
1263		endif
1264
1265	<	if (FF_uses_charges .and. SIM_uses_charges) then
1266	<
1267	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
854	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
855	<	endif
856	<
1265	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1266	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1267	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1268		endif
1269
1270	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1271	<
1272	<	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
1273	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
1274	<	do_pot)
1275	<	if (FF_uses_RF .and. SIM_uses_RF) then
1276	<	call accumulate_rf(i, j, r, u_l, sw)
1277	<	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
1278	<	endif
1279	<	endif
1270	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1271	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1272	>	pot(HB_POT), A, f, t, do_pot)
1273	>	endif
1274	>
1275	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1276	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1277	>	pot(HB_POT), A, f, t, do_pot)
1278	>	endif
1279	>
1280	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1281	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1282	>	pot(VDW_POT), A, f, t, do_pot)
1283	>	endif
1284	>
1285	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1286	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1287	>	pot(VDW_POT), A, f, t, do_pot)
1288	>	endif
1289	>
1290	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1291	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1292	>	pot(METALLIC_POT), f, do_pot)
1293	>	endif
1294	>
1295	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1296	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1297	>	pot(VDW_POT), A, f, t, do_pot)
1298	>	endif
1299	>
1300	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1301	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1302	>	pot(VDW_POT), A, f, t, do_pot)
1303	>	endif
1304
1305	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1306	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1307	+	pot(METALLIC_POT), f, do_pot)
1308		endif
1309
1310	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1310	>
1311	>
1312	>	end subroutine do_pair
1313
1314	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1315	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
876	<	do_pot)
877	<	endif
1314	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1315	>	do_pot, do_stress, eFrame, A, f, t, pot)
1316
1317	<	endif
1317	>	real( kind = dp ) :: sw
1318	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1319	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1320	>	real (kind=dp), dimension(9,nLocal) :: A
1321	>	real (kind=dp), dimension(3,nLocal) :: f
1322	>	real (kind=dp), dimension(3,nLocal) :: t
1323
1324	+	logical, intent(inout) :: do_pot, do_stress
1325	+	integer, intent(in) :: i, j
1326	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1327	+	real ( kind = dp )                :: r, rc
1328	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1329
1330	<	if (FF_uses_GB .and. SIM_uses_GB) then
883	<
884	<	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
885	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
886	<	do_pot)
887	<	endif
1330	>	integer :: me_i, me_j, iHash
1331
1332	+	r = sqrt(rijsq)
1333	+
1334	+	#ifdef IS_MPI
1335	+	me_i = atid_row(i)
1336	+	me_j = atid_col(j)
1337	+	#else
1338	+	me_i = atid(i)
1339	+	me_j = atid(j)
1340	+	#endif
1341	+
1342	+	iHash = InteractionHash(me_i, me_j)
1343	+
1344	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1345	+	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1346		endif
1347	<
1348	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1349	<
893	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
894	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
895	<	do_pot)
896	<	endif
897	<
1347	>
1348	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1349	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1350		endif
1351
1352	<	end subroutine do_pair
1352	>	end subroutine do_prepair
1353
902	–	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
903	–	do_pot, do_stress, u_l, A, f, t, pot)
1354
1355	<	real( kind = dp ) :: pot, sw
1356	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1357	<	real (kind=dp), dimension(9,nLocal) :: A
908	<	real (kind=dp), dimension(3,nLocal) :: f
909	<	real (kind=dp), dimension(3,nLocal) :: t
910	<
911	<	logical, intent(inout) :: do_pot, do_stress
912	<	integer, intent(in) :: i, j
913	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
914	<	real ( kind = dp )                :: r, rc
915	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
916	<
917	<	logical :: is_EAM_i, is_EAM_j
918	<
919	<	integer :: me_i, me_j
920	<
1355	>	subroutine do_preforce(nlocal,pot)
1356	>	integer :: nlocal
1357	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1358
1359	<	r = sqrt(rijsq)
1360	<	if (SIM_uses_molecular_cutoffs) then
924	<	rc = sqrt(rcijsq)
925	<	else
926	<	rc = r
1359	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1360	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1361		endif
1362	<
1362	>	if (FF_uses_SC .and. SIM_uses_SC) then
1363	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1364	>	endif
1365
1366	<	#ifdef IS_MPI
1367	<	me_i = atid_row(i)
1368	<	me_j = atid_col(j)
1369	<	#else
1370	<	me_i = atid(i)
1371	<	me_j = atid(j)
1372	<	#endif
1373	<
1374	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1375	<
1376	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1377	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1378	<
1379	<	endif
1380	<
1381	<	end subroutine do_prepair
1382	<
1383	<
1384	<	subroutine do_preforce(nlocal,pot)
1385	<	integer :: nlocal
1386	<	real( kind = dp ) :: pot
1387	<
1388	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1389	<	call calc_EAM_preforce_Frho(nlocal,pot)
1390	<	endif
1391	<
1392	<
1393	<	end subroutine do_preforce
1394	<
1395	<
1396	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1397	<
1398	<	real (kind = dp), dimension(3) :: q_i
1399	<	real (kind = dp), dimension(3) :: q_j
1400	<	real ( kind = dp ), intent(out) :: r_sq
1401	<	real( kind = dp ) :: d(3), scaled(3)
1402	<	integer i
1403	<
1404	<	d(1:3) = q_j(1:3) - q_i(1:3)
1405	<
1406	<	! Wrap back into periodic box if necessary
1407	<	if ( SIM_uses_PBC ) then
1408	<
1409	<	if( .not.boxIsOrthorhombic ) then
1410	<	! calc the scaled coordinates.
1411	<
1412	<	scaled = matmul(HmatInv, d)
1413	<
1414	<	! wrap the scaled coordinates
1415	<
1416	<	scaled = scaled  - anint(scaled)
1417	<
1418	<
1419	<	! calc the wrapped real coordinates from the wrapped scaled
1420	<	! coordinates
1421	<
1422	<	d = matmul(Hmat,scaled)
1423	<
1424	<	else
1425	<	! calc the scaled coordinates.
1426	<
1427	<	do i = 1, 3
1428	<	scaled(i) = d(i) * HmatInv(i,i)
1429	<
994	<	! wrap the scaled coordinates
995	<
996	<	scaled(i) = scaled(i) - anint(scaled(i))
997	<
998	<	! calc the wrapped real coordinates from the wrapped scaled
999	<	! coordinates
1000	<
1001	<	d(i) = scaled(i)*Hmat(i,i)
1002	<	enddo
1003	<	endif
1004	<
1005	<	endif
1006	<
1007	<	r_sq = dot_product(d,d)
1008	<
1009	<	end subroutine get_interatomic_vector
1010	<
1011	<	subroutine zero_work_arrays()
1012	<
1013	<	#ifdef IS_MPI
1014	<
1015	<	q_Row = 0.0_dp
1016	<	q_Col = 0.0_dp
1366	>
1367	>	end subroutine do_preforce
1368	>
1369	>
1370	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1371	>
1372	>	real (kind = dp), dimension(3) :: q_i
1373	>	real (kind = dp), dimension(3) :: q_j
1374	>	real ( kind = dp ), intent(out) :: r_sq
1375	>	real( kind = dp ) :: d(3), scaled(3)
1376	>	integer i
1377	>
1378	>	d(1:3) = q_j(1:3) - q_i(1:3)
1379	>
1380	>	! Wrap back into periodic box if necessary
1381	>	if ( SIM_uses_PBC ) then
1382	>
1383	>	if( .not.boxIsOrthorhombic ) then
1384	>	! calc the scaled coordinates.
1385	>
1386	>	scaled = matmul(HmatInv, d)
1387	>
1388	>	! wrap the scaled coordinates
1389	>
1390	>	scaled = scaled  - anint(scaled)
1391	>
1392	>
1393	>	! calc the wrapped real coordinates from the wrapped scaled
1394	>	! coordinates
1395	>
1396	>	d = matmul(Hmat,scaled)
1397	>
1398	>	else
1399	>	! calc the scaled coordinates.
1400	>
1401	>	do i = 1, 3
1402	>	scaled(i) = d(i) * HmatInv(i,i)
1403	>
1404	>	! wrap the scaled coordinates
1405	>
1406	>	scaled(i) = scaled(i) - anint(scaled(i))
1407	>
1408	>	! calc the wrapped real coordinates from the wrapped scaled
1409	>	! coordinates
1410	>
1411	>	d(i) = scaled(i)*Hmat(i,i)
1412	>	enddo
1413	>	endif
1414	>
1415	>	endif
1416	>
1417	>	r_sq = dot_product(d,d)
1418	>
1419	>	end subroutine get_interatomic_vector
1420	>
1421	>	subroutine zero_work_arrays()
1422	>
1423	>	#ifdef IS_MPI
1424	>
1425	>	q_Row = 0.0_dp
1426	>	q_Col = 0.0_dp
1427	>
1428	>	q_group_Row = 0.0_dp
1429	>	q_group_Col = 0.0_dp
1430
1431	<	q_group_Row = 0.0_dp
1432	<	q_group_Col = 0.0_dp
1433	<
1434	<	u_l_Row = 0.0_dp
1435	<	u_l_Col = 0.0_dp
1436	<
1437	<	A_Row = 0.0_dp
1438	<	A_Col = 0.0_dp
1439	<
1440	<	f_Row = 0.0_dp
1441	<	f_Col = 0.0_dp
1442	<	f_Temp = 0.0_dp
1443	<
1444	<	t_Row = 0.0_dp
1445	<	t_Col = 0.0_dp
1446	<	t_Temp = 0.0_dp
1447	<
1448	<	pot_Row = 0.0_dp
1036	<	pot_Col = 0.0_dp
1037	<	pot_Temp = 0.0_dp
1038	<
1039	<	rf_Row = 0.0_dp
1040	<	rf_Col = 0.0_dp
1041	<	rf_Temp = 0.0_dp
1042	<
1431	>	eFrame_Row = 0.0_dp
1432	>	eFrame_Col = 0.0_dp
1433	>
1434	>	A_Row = 0.0_dp
1435	>	A_Col = 0.0_dp
1436	>
1437	>	f_Row = 0.0_dp
1438	>	f_Col = 0.0_dp
1439	>	f_Temp = 0.0_dp
1440	>
1441	>	t_Row = 0.0_dp
1442	>	t_Col = 0.0_dp
1443	>	t_Temp = 0.0_dp
1444	>
1445	>	pot_Row = 0.0_dp
1446	>	pot_Col = 0.0_dp
1447	>	pot_Temp = 0.0_dp
1448	>
1449		#endif
1450	<
1451	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1452	<	call clean_EAM()
1453	<	endif
1454	<
1455	<	rf = 0.0_dp
1456	<	tau_Temp = 0.0_dp
1457	<	virial_Temp = 0.0_dp
1458	<	end subroutine zero_work_arrays
1459	<
1460	<	function skipThisPair(atom1, atom2) result(skip_it)
1461	<	integer, intent(in) :: atom1
1462	<	integer, intent(in), optional :: atom2
1463	<	logical :: skip_it
1464	<	integer :: unique_id_1, unique_id_2
1465	<	integer :: me_i,me_j
1466	<	integer :: i
1467	<
1468	<	skip_it = .false.
1469	<
1470	<	!! there are a number of reasons to skip a pair or a particle
1471	<	!! mostly we do this to exclude atoms who are involved in short
1472	<	!! range interactions (bonds, bends, torsions), but we also need
1473	<	!! to exclude some overcounted interactions that result from
1474	<	!! the parallel decomposition
1069	<
1450	>
1451	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1452	>	call clean_EAM()
1453	>	endif
1454	>
1455	>	tau_Temp = 0.0_dp
1456	>	virial_Temp = 0.0_dp
1457	>	end subroutine zero_work_arrays
1458	>
1459	>	function skipThisPair(atom1, atom2) result(skip_it)
1460	>	integer, intent(in) :: atom1
1461	>	integer, intent(in), optional :: atom2
1462	>	logical :: skip_it
1463	>	integer :: unique_id_1, unique_id_2
1464	>	integer :: me_i,me_j
1465	>	integer :: i
1466	>
1467	>	skip_it = .false.
1468	>
1469	>	!! there are a number of reasons to skip a pair or a particle
1470	>	!! mostly we do this to exclude atoms who are involved in short
1471	>	!! range interactions (bonds, bends, torsions), but we also need
1472	>	!! to exclude some overcounted interactions that result from
1473	>	!! the parallel decomposition
1474	>
1475		#ifdef IS_MPI
1476	<	!! in MPI, we have to look up the unique IDs for each atom
1477	<	unique_id_1 = AtomRowToGlobal(atom1)
1476	>	!! in MPI, we have to look up the unique IDs for each atom
1477	>	unique_id_1 = AtomRowToGlobal(atom1)
1478		#else
1479	<	!! in the normal loop, the atom numbers are unique
1480	<	unique_id_1 = atom1
1479	>	!! in the normal loop, the atom numbers are unique
1480	>	unique_id_1 = atom1
1481		#endif
1482	<
1483	<	!! We were called with only one atom, so just check the global exclude
1484	<	!! list for this atom
1485	<	if (.not. present(atom2)) then
1486	<	do i = 1, nExcludes_global
1487	<	if (excludesGlobal(i) == unique_id_1) then
1488	<	skip_it = .true.
1489	<	return
1490	<	end if
1491	<	end do
1492	<	return
1493	<	end if
1494	<
1482	>
1483	>	!! We were called with only one atom, so just check the global exclude
1484	>	!! list for this atom
1485	>	if (.not. present(atom2)) then
1486	>	do i = 1, nExcludes_global
1487	>	if (excludesGlobal(i) == unique_id_1) then
1488	>	skip_it = .true.
1489	>	return
1490	>	end if
1491	>	end do
1492	>	return
1493	>	end if
1494	>
1495		#ifdef IS_MPI
1496	<	unique_id_2 = AtomColToGlobal(atom2)
1496	>	unique_id_2 = AtomColToGlobal(atom2)
1497		#else
1498	<	unique_id_2 = atom2
1498	>	unique_id_2 = atom2
1499		#endif
1500	<
1500	>
1501		#ifdef IS_MPI
1502	<	!! this situation should only arise in MPI simulations
1503	<	if (unique_id_1 == unique_id_2) then
1504	<	skip_it = .true.
1505	<	return
1506	<	end if
1507	<
1508	<	!! this prevents us from doing the pair on multiple processors
1509	<	if (unique_id_1 < unique_id_2) then
1510	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1511	<	skip_it = .true.
1512	<	return
1513	<	endif
1514	<	else
1515	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1516	<	skip_it = .true.
1517	<	return
1518	<	endif
1519	<	endif
1502	>	!! this situation should only arise in MPI simulations
1503	>	if (unique_id_1 == unique_id_2) then
1504	>	skip_it = .true.
1505	>	return
1506	>	end if
1507	>
1508	>	!! this prevents us from doing the pair on multiple processors
1509	>	if (unique_id_1 < unique_id_2) then
1510	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1511	>	skip_it = .true.
1512	>	return
1513	>	endif
1514	>	else
1515	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1516	>	skip_it = .true.
1517	>	return
1518	>	endif
1519	>	endif
1520		#endif
1521	<
1522	<	!! the rest of these situations can happen in all simulations:
1523	<	do i = 1, nExcludes_global
1524	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1525	<	(excludesGlobal(i) == unique_id_2)) then
1526	<	skip_it = .true.
1527	<	return
1528	<	endif
1529	<	enddo
1530	<
1531	<	do i = 1, nSkipsForAtom(atom1)
1532	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1533	<	skip_it = .true.
1534	<	return
1535	<	endif
1536	<	end do
1537	<
1538	<	return
1539	<	end function skipThisPair
1540	<
1541	<	function FF_UsesDirectionalAtoms() result(doesit)
1542	<	logical :: doesit
1543	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1544	<	FF_uses_GB .or. FF_uses_RF
1545	<	end function FF_UsesDirectionalAtoms
1546	<
1547	<	function FF_RequiresPrepairCalc() result(doesit)
1548	<	logical :: doesit
1549	<	doesit = FF_uses_EAM
1550	<	end function FF_RequiresPrepairCalc
1551	<
1147	<	function FF_RequiresPostpairCalc() result(doesit)
1148	<	logical :: doesit
1149	<	doesit = FF_uses_RF
1150	<	end function FF_RequiresPostpairCalc
1151	<
1521	>
1522	>	!! the rest of these situations can happen in all simulations:
1523	>	do i = 1, nExcludes_global
1524	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1525	>	(excludesGlobal(i) == unique_id_2)) then
1526	>	skip_it = .true.
1527	>	return
1528	>	endif
1529	>	enddo
1530	>
1531	>	do i = 1, nSkipsForAtom(atom1)
1532	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1533	>	skip_it = .true.
1534	>	return
1535	>	endif
1536	>	end do
1537	>
1538	>	return
1539	>	end function skipThisPair
1540	>
1541	>	function FF_UsesDirectionalAtoms() result(doesit)
1542	>	logical :: doesit
1543	>	doesit = FF_uses_DirectionalAtoms
1544	>	end function FF_UsesDirectionalAtoms
1545	>
1546	>	function FF_RequiresPrepairCalc() result(doesit)
1547	>	logical :: doesit
1548	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1549	>	.or. FF_uses_MEAM
1550	>	end function FF_RequiresPrepairCalc
1551	>
1552		#ifdef PROFILE
1553	<	function getforcetime() result(totalforcetime)
1554	<	real(kind=dp) :: totalforcetime
1555	<	totalforcetime = forcetime
1556	<	end function getforcetime
1553	>	function getforcetime() result(totalforcetime)
1554	>	real(kind=dp) :: totalforcetime
1555	>	totalforcetime = forcetime
1556	>	end function getforcetime
1557		#endif
1158	–
1159	–	!! This cleans componets of force arrays belonging only to fortran
1558
1559	<	subroutine add_stress_tensor(dpair, fpair)
1162	<
1163	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1164	<
1165	<	! because the d vector is the rj - ri vector, and
1166	<	! because fx, fy, fz are the force on atom i, we need a
1167	<	! negative sign here:
1168	<
1169	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1170	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1171	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1172	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1173	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1174	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1175	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1176	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1177	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1178	<
1179	<	virial_Temp = virial_Temp + &
1180	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1181	<
1182	<	end subroutine add_stress_tensor
1183	<
1184	<	end module doForces
1559	>	!! This cleans componets of force arrays belonging only to fortran
1560
1561	<	!! Interfaces for C programs to module....
1561	>	subroutine add_stress_tensor(dpair, fpair)
1562
1563	<	subroutine initFortranFF(LJMIXPOLICY, use_RF_c, thisStat)
1189	<	use doForces, ONLY: init_FF
1190	<	integer, intent(in) :: LJMIXPOLICY
1191	<	logical, intent(in) :: use_RF_c
1563	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1564
1565	<	integer, intent(out) :: thisStat
1566	<	call init_FF(LJMIXPOLICY, use_RF_c, thisStat)
1565	>	! because the d vector is the rj - ri vector, and
1566	>	! because fx, fy, fz are the force on atom i, we need a
1567	>	! negative sign here:
1568
1569	<	end subroutine initFortranFF
1569	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1570	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1571	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1572	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1573	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1574	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1575	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1576	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1577	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1578
1579	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1580	<	do_pot_c, do_stress_c, error)
1200	<
1201	<	use definitions, ONLY: dp
1202	<	use simulation
1203	<	use doForces, ONLY: do_force_loop
1204	<	!! Position array provided by C, dimensioned by getNlocal
1205	<	real ( kind = dp ), dimension(3, nLocal) :: q
1206	<	!! molecular center-of-mass position array
1207	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1208	<	!! Rotation Matrix for each long range particle in simulation.
1209	<	real( kind = dp), dimension(9, nLocal) :: A
1210	<	!! Unit vectors for dipoles (lab frame)
1211	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1212	<	!! Force array provided by C, dimensioned by getNlocal
1213	<	real ( kind = dp ), dimension(3,nLocal) :: f
1214	<	!! Torsion array provided by C, dimensioned by getNlocal
1215	<	real( kind = dp ), dimension(3,nLocal) :: t
1579	>	virial_Temp = virial_Temp + &
1580	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1581
1582	<	!! Stress Tensor
1583	<	real( kind = dp), dimension(9) :: tau
1584	<	real ( kind = dp ) :: pot
1220	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1221	<	integer :: error
1222	<
1223	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1224	<	do_pot_c, do_stress_c, error)
1225	<
1226	<	end subroutine doForceloop
1582	>	end subroutine add_stress_tensor
1583	>
1584	>	end module doForces

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