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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1650 by gezelter, Tue Oct 26 22:24:52 2004 UTC vs.
Revision 2533 by chuckv, Fri Dec 30 23:15:59 2005 UTC

#	Line 1 | Line 1
1	+	!!
2	+	!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	+	!!
4	+	!! The University of Notre Dame grants you ("Licensee") a
5	+	!! non-exclusive, royalty free, license to use, modify and
6	+	!! redistribute this software in source and binary code form, provided
7	+	!! that the following conditions are met:
8	+	!!
9	+	!! 1. Acknowledgement of the program authors must be made in any
10	+	!!    publication of scientific results based in part on use of the
11	+	!!    program.  An acceptable form of acknowledgement is citation of
12	+	!!    the article in which the program was described (Matthew
13	+	!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	+	!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	+	!!    Parallel Simulation Engine for Molecular Dynamics,"
16	+	!!    J. Comput. Chem. 26, pp. 252-271 (2005))
17	+	!!
18	+	!! 2. Redistributions of source code must retain the above copyright
19	+	!!    notice, this list of conditions and the following disclaimer.
20	+	!!
21	+	!! 3. Redistributions in binary form must reproduce the above copyright
22	+	!!    notice, this list of conditions and the following disclaimer in the
23	+	!!    documentation and/or other materials provided with the
24	+	!!    distribution.
25	+	!!
26	+	!! This software is provided "AS IS," without a warranty of any
27	+	!! kind. All express or implied conditions, representations and
28	+	!! warranties, including any implied warranty of merchantability,
29	+	!! fitness for a particular purpose or non-infringement, are hereby
30	+	!! excluded.  The University of Notre Dame and its licensors shall not
31	+	!! be liable for any damages suffered by licensee as a result of
32	+	!! using, modifying or distributing the software or its
33	+	!! derivatives. In no event will the University of Notre Dame or its
34	+	!! licensors be liable for any lost revenue, profit or data, or for
35	+	!! direct, indirect, special, consequential, incidental or punitive
36	+	!! damages, however caused and regardless of the theory of liability,
37	+	!! arising out of the use of or inability to use software, even if the
38	+	!! University of Notre Dame has been advised of the possibility of
39	+	!! such damages.
40	+	!!
41	+
42		!! doForces.F90
43		!! module doForces
44		!! Calculates Long Range forces.
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.5 2004-10-26 22:24:44 gezelter Exp $, $Date: 2004-10-26 22:24:44 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $
48	>	!! @version $Id: doForces.F90,v 1.74 2005-12-30 23:15:59 chuckv Exp $, $Date: 2005-12-30 23:15:59 $, $Name: not supported by cvs2svn $, $Revision: 1.74 $
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 :: 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_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
96	>	logical, save :: FF_uses_Dipoles
97		logical, save :: FF_uses_GayBerne
98		logical, save :: FF_uses_EAM
99	<	logical, save :: FF_uses_Shapes
100	<	logical, save :: FF_uses_FLARB
101	<	logical, save :: FF_uses_RF
99	>	logical, save :: FF_uses_SC
100	>	logical, save :: FF_uses_MEAM
101	>
102
103		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
104		logical, save :: SIM_uses_EAM
105	<	logical, save :: SIM_uses_Shapes
106	<	logical, save :: SIM_uses_FLARB
67	<	logical, save :: SIM_uses_RF
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
109		logical, save :: SIM_uses_PBC
71	–	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
77	–	public :: setRlistDF
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 82 | 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_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
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 )
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)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
116	–	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_Directional", thisProperty)
208	<	PropertyMap(i)%is_Directional = 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_LennardJones", thisProperty)
139	<	PropertyMap(i)%is_LennardJones = thisProperty
140	<
141	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
142	<	PropertyMap(i)%is_Electrostatic = thisProperty
217	>	do j = i, nAtypes
218
219	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
220	<	PropertyMap(i)%is_Charge = thisProperty
146	<
147	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
148	<	PropertyMap(i)%is_Dipole = thisProperty
219	>	iHash = 0
220	>	myRcut = 0.0_dp
221
222	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
223	<	PropertyMap(i)%is_Sticky = thisProperty
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_GayBerne", thisProperty)
233	<	PropertyMap(i)%is_GayBerne = thisProperty
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	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
245	<	PropertyMap(i)%is_EAM = thisProperty
244	>	if (i_is_StickyP .and. j_is_StickyP) then
245	>	iHash = ior(iHash, STICKYPOWER_PAIR)
246	>	endif
247
248	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
249	<	PropertyMap(i)%is_Shape = thisProperty
248	>	if (i_is_EAM .and. j_is_EAM) then
249	>	iHash = ior(iHash, EAM_PAIR)
250	>	endif
251
252	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
253	<	PropertyMap(i)%is_FLARB = thisProperty
254	<	end do
252	>	if (i_is_SC .and. j_is_SC) then
253	>	iHash = ior(iHash, SC_PAIR)
254	>	endif
255
256	<	havePropertyMap = .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	<	end subroutine createPropertyMap
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
170	–	subroutine setSimVariables()
171	–	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()
178	–	SIM_uses_EAM = SimUsesEAM()
179	–	SIM_uses_Shapes = SimUsesShapes()
180	–	SIM_uses_FLARB = SimUsesFLARB()
181	–	SIM_uses_RF = SimUsesRF()
182	–	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
183	–	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
184	–	SIM_uses_PBC = SimUsesPBC()
264
265	<	haveSIMvariables = .true.
265	>	InteractionHash(i,j) = iHash
266	>	InteractionHash(j,i) = iHash
267
268	<	return
189	<	end subroutine setSimVariables
268	>	end do
269
270	<	subroutine doReadyCheck(error)
192	<	integer, intent(out) :: error
270	>	end do
271
272	<	integer :: myStatus
272	>	haveInteractionHash = .true.
273	>	end subroutine createInteractionHash
274
275	<	error = 0
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 :: i_is_SC
285	>	logical :: GtypeFound
286	>
287	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
288	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
289	>	integer :: nGroupsInRow
290	>	integer :: nGroupsInCol
291	>	integer :: nGroupTypesRow,nGroupTypesCol
292	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
293	>	real(kind=dp) :: biggestAtypeCutoff
294	>
295	>	if (.not. haveInteractionHash) then
296	>	call createInteractionHash()
297	>	endif
298	>	#ifdef IS_MPI
299	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
300	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
301	>	#endif
302	>	nAtypes = getSize(atypes)
303	>	! Set all of the initial cutoffs to zero.
304	>	atypeMaxCutoff = 0.0_dp
305	>	do i = 1, nAtypes
306	>	if (SimHasAtype(i)) then
307	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
308	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
309	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
310	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
311	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
312	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
313	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
314	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
315	>
316	>	if (haveDefaultCutoffs) then
317	>	atypeMaxCutoff(i) = defaultRcut
318	>	else
319	>	if (i_is_LJ) then
320	>	thisRcut = getSigma(i) * 2.5_dp
321	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
322	>	endif
323	>	if (i_is_Elect) then
324	>	thisRcut = defaultRcut
325	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
326	>	endif
327	>	if (i_is_Sticky) then
328	>	thisRcut = getStickyCut(i)
329	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
330	>	endif
331	>	if (i_is_StickyP) then
332	>	thisRcut = getStickyPowerCut(i)
333	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
334	>	endif
335	>	if (i_is_GB) then
336	>	thisRcut = getGayBerneCut(i)
337	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
338	>	endif
339	>	if (i_is_EAM) then
340	>	thisRcut = getEAMCut(i)
341	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
342	>	endif
343	>	if (i_is_Shape) then
344	>	thisRcut = getShapeCut(i)
345	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
346	>	endif
347	>	if (i_is_SC) then
348	>	thisRcut = getSCCut(i)
349	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
350	>	endif
351	>	endif
352	>
353	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
354	>	biggestAtypeCutoff = atypeMaxCutoff(i)
355	>	endif
356	>
357	>	endif
358	>	enddo
359
360	<	if (.not. havePropertyMap) then
360	>	istart = 1
361	>	jstart = 1
362	>	#ifdef IS_MPI
363	>	iend = nGroupsInRow
364	>	jend = nGroupsInCol
365	>	#else
366	>	iend = nGroups
367	>	jend = nGroups
368	>	#endif
369	>
370	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
371	>	if(.not.allocated(groupToGtypeRow)) then
372	>	!  allocate(groupToGtype(iend))
373	>	allocate(groupToGtypeRow(iend))
374	>	else
375	>	deallocate(groupToGtypeRow)
376	>	allocate(groupToGtypeRow(iend))
377	>	endif
378	>	if(.not.allocated(groupMaxCutoffRow)) then
379	>	allocate(groupMaxCutoffRow(iend))
380	>	else
381	>	deallocate(groupMaxCutoffRow)
382	>	allocate(groupMaxCutoffRow(iend))
383	>	end if
384
385	<	myStatus = 0
385	>	if(.not.allocated(gtypeMaxCutoffRow)) then
386	>	allocate(gtypeMaxCutoffRow(iend))
387	>	else
388	>	deallocate(gtypeMaxCutoffRow)
389	>	allocate(gtypeMaxCutoffRow(iend))
390	>	endif
391
202	–	call createPropertyMap(myStatus)
392
393	<	if (myStatus .ne. 0) then
394	<	write(default_error, *) 'createPropertyMap failed in doForces!'
395	<	error = -1
396	<	return
393	>	#ifdef IS_MPI
394	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
395	>	if(.not.associated(groupToGtypeCol)) then
396	>	allocate(groupToGtypeCol(jend))
397	>	else
398	>	deallocate(groupToGtypeCol)
399	>	allocate(groupToGtypeCol(jend))
400	>	end if
401	>
402	>	if(.not.associated(groupMaxCutoffCol)) then
403	>	allocate(groupMaxCutoffCol(jend))
404	>	else
405	>	deallocate(groupMaxCutoffCol)
406	>	allocate(groupMaxCutoffCol(jend))
407	>	end if
408	>	if(.not.associated(gtypeMaxCutoffCol)) then
409	>	allocate(gtypeMaxCutoffCol(jend))
410	>	else
411	>	deallocate(gtypeMaxCutoffCol)
412	>	allocate(gtypeMaxCutoffCol(jend))
413	>	end if
414	>
415	>	groupMaxCutoffCol = 0.0_dp
416	>	gtypeMaxCutoffCol = 0.0_dp
417	>
418	>	#endif
419	>	groupMaxCutoffRow = 0.0_dp
420	>	gtypeMaxCutoffRow = 0.0_dp
421	>
422	>
423	>	!! first we do a single loop over the cutoff groups to find the
424	>	!! largest cutoff for any atypes present in this group.  We also
425	>	!! create gtypes at this point.
426	>
427	>	tol = 1.0d-6
428	>	nGroupTypesRow = 0
429	>	nGroupTypesCol = 0
430	>	do i = istart, iend
431	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
432	>	groupMaxCutoffRow(i) = 0.0_dp
433	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
434	>	atom1 = groupListRow(ia)
435	>	#ifdef IS_MPI
436	>	me_i = atid_row(atom1)
437	>	#else
438	>	me_i = atid(atom1)
439	>	#endif
440	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
441	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
442	>	endif
443	>	enddo
444	>	if (nGroupTypesRow.eq.0) then
445	>	nGroupTypesRow = nGroupTypesRow + 1
446	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
447	>	groupToGtypeRow(i) = nGroupTypesRow
448	>	else
449	>	GtypeFound = .false.
450	>	do g = 1, nGroupTypesRow
451	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
452	>	groupToGtypeRow(i) = g
453	>	GtypeFound = .true.
454	>	endif
455	>	enddo
456	>	if (.not.GtypeFound) then
457	>	nGroupTypesRow = nGroupTypesRow + 1
458	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
459	>	groupToGtypeRow(i) = nGroupTypesRow
460	>	endif
461	>	endif
462	>	enddo
463	>
464	>	#ifdef IS_MPI
465	>	do j = jstart, jend
466	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
467	>	groupMaxCutoffCol(j) = 0.0_dp
468	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
469	>	atom1 = groupListCol(ja)
470	>
471	>	me_j = atid_col(atom1)
472	>
473	>	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
474	>	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
475	>	endif
476	>	enddo
477	>
478	>	if (nGroupTypesCol.eq.0) then
479	>	nGroupTypesCol = nGroupTypesCol + 1
480	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
481	>	groupToGtypeCol(j) = nGroupTypesCol
482	>	else
483	>	GtypeFound = .false.
484	>	do g = 1, nGroupTypesCol
485	>	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
486	>	groupToGtypeCol(j) = g
487	>	GtypeFound = .true.
488	>	endif
489	>	enddo
490	>	if (.not.GtypeFound) then
491	>	nGroupTypesCol = nGroupTypesCol + 1
492	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
493	>	groupToGtypeCol(j) = nGroupTypesCol
494	>	endif
495		endif
496	+	enddo
497	+
498	+	#else
499	+	! Set pointers to information we just found
500	+	nGroupTypesCol = nGroupTypesRow
501	+	groupToGtypeCol => groupToGtypeRow
502	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
503	+	groupMaxCutoffCol => groupMaxCutoffRow
504	+	#endif
505	+
506	+	!! allocate the gtypeCutoffMap here.
507	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
508	+	!! then we do a double loop over all the group TYPES to find the cutoff
509	+	!! map between groups of two types
510	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
511	+
512	+	do i = 1, nGroupTypesRow
513	+	do j = 1, nGroupTypesCol
514	+
515	+	select case(cutoffPolicy)
516	+	case(TRADITIONAL_CUTOFF_POLICY)
517	+	thisRcut = tradRcut
518	+	case(MIX_CUTOFF_POLICY)
519	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
520	+	case(MAX_CUTOFF_POLICY)
521	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
522	+	case default
523	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
524	+	return
525	+	end select
526	+	gtypeCutoffMap(i,j)%rcut = thisRcut
527	+
528	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
529	+
530	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
531	+
532	+	if (.not.haveSkinThickness) then
533	+	skinThickness = 1.0_dp
534	+	endif
535	+
536	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
537	+
538	+	! sanity check
539	+
540	+	if (haveDefaultCutoffs) then
541	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
542	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
543	+	endif
544	+	endif
545	+	enddo
546	+	enddo
547	+
548	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
549	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
550	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
551	+	#ifdef IS_MPI
552	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
553	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
554	+	#endif
555	+	groupMaxCutoffCol => null()
556	+	gtypeMaxCutoffCol => null()
557	+
558	+	haveGtypeCutoffMap = .true.
559	+	end subroutine createGtypeCutoffMap
560	+
561	+	subroutine setCutoffs(defRcut, defRsw)
562	+
563	+	real(kind=dp),intent(in) :: defRcut, defRsw
564	+	character(len = statusMsgSize) :: errMsg
565	+	integer :: localError
566	+
567	+	defaultRcut = defRcut
568	+	defaultRsw = defRsw
569	+
570	+	defaultDoShift = .false.
571	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
572	+
573	+	write(errMsg, *) &
574	+	'cutoffRadius and switchingRadius are set to the same', newline &
575	+	// tab, 'value.  OOPSE will use shifted ', newline &
576	+	// tab, 'potentials instead of switching functions.'
577	+
578	+	call handleInfo("setCutoffs", errMsg)
579	+
580	+	defaultDoShift = .true.
581	+
582	+	endif
583	+
584	+	localError = 0
585	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
586	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
587	+	call setCutoffEAM( defaultRcut, localError)
588	+	if (localError /= 0) then
589	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
590	+	call handleError("setCutoffs", errMsg)
591	+	end if
592	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
593	+
594	+	haveDefaultCutoffs = .true.
595	+	haveGtypeCutoffMap = .false.
596	+	end subroutine setCutoffs
597	+
598	+	subroutine cWasLame()
599	+
600	+	VisitCutoffsAfterComputing = .true.
601	+	return
602	+
603	+	end subroutine cWasLame
604	+
605	+	subroutine setCutoffPolicy(cutPolicy)
606	+
607	+	integer, intent(in) :: cutPolicy
608	+
609	+	cutoffPolicy = cutPolicy
610	+	haveCutoffPolicy = .true.
611	+	haveGtypeCutoffMap = .false.
612	+
613	+	end subroutine setCutoffPolicy
614	+
615	+	subroutine setElectrostaticMethod( thisESM )
616	+
617	+	integer, intent(in) :: thisESM
618	+
619	+	electrostaticSummationMethod = thisESM
620	+	haveElectrostaticSummationMethod = .true.
621	+
622	+	end subroutine setElectrostaticMethod
623	+
624	+	subroutine setSkinThickness( thisSkin )
625	+
626	+	real(kind=dp), intent(in) :: thisSkin
627	+
628	+	skinThickness = thisSkin
629	+	haveSkinThickness = .true.
630	+	haveGtypeCutoffMap = .false.
631	+
632	+	end subroutine setSkinThickness
633	+
634	+	subroutine setSimVariables()
635	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
636	+	SIM_uses_EAM = SimUsesEAM()
637	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
638	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
639	+	SIM_uses_PBC = SimUsesPBC()
640	+
641	+	haveSIMvariables = .true.
642	+
643	+	return
644	+	end subroutine setSimVariables
645	+
646	+	subroutine doReadyCheck(error)
647	+	integer, intent(out) :: error
648	+
649	+	integer :: myStatus
650	+
651	+	error = 0
652	+
653	+	if (.not. haveInteractionHash) then
654	+	call createInteractionHash()
655		endif
656
657	+	if (.not. haveGtypeCutoffMap) then
658	+	call createGtypeCutoffMap()
659	+	endif
660	+
661	+
662	+	if (VisitCutoffsAfterComputing) then
663	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
664	+	endif
665	+
666	+
667		if (.not. haveSIMvariables) then
668		call setSimVariables()
669		endif
670
671	<	if (.not. haveRlist) then
672	<	write(default_error, *) 'rList has not been set in doForces!'
673	<	error = -1
674	<	return
675	<	endif
671	>	!  if (.not. haveRlist) then
672	>	!     write(default_error, *) 'rList has not been set in doForces!'
673	>	!     error = -1
674	>	!     return
675	>	!  endif
676
677		if (.not. haveNeighborList) then
678		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 239 | Line 695 | contains
695		#endif
696		return
697		end subroutine doReadyCheck
242	–
698
244	–	subroutine init_FF(use_RF_c, thisStat)
699
700	<	logical, intent(in) :: use_RF_c
700	>	subroutine init_FF(thisStat)
701
702		integer, intent(out) :: thisStat
703		integer :: my_status, nMatches
704		integer, pointer :: MatchList(:) => null()
251	–	real(kind=dp) :: rcut, rrf, rt, dielect
705
706		!! assume things are copacetic, unless they aren't
707		thisStat = 0
708
256	–	!! Fortran's version of a cast:
257	–	FF_uses_RF = use_RF_c
258	–
709		!! init_FF is called *after* all of the atom types have been
710		!! defined in atype_module using the new_atype subroutine.
711		!!
712		!! this will scan through the known atypes and figure out what
713		!! interactions are used by the force field.
714	<
714	>
715		FF_uses_DirectionalAtoms = .false.
266	–	FF_uses_LennardJones = .false.
267	–	FF_uses_Electrostatic = .false.
268	–	FF_uses_Charges = .false.
716		FF_uses_Dipoles = .false.
270	–	FF_uses_Sticky = .false.
717		FF_uses_GayBerne = .false.
718		FF_uses_EAM = .false.
719	<	FF_uses_Shapes = .false.
720	<	FF_uses_FLARB = .false.
275	<
719	>	FF_uses_SC = .false.
720	>
721		call getMatchingElementList(atypes, "is_Directional", .true., &
722		nMatches, MatchList)
723		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
724
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	–
725		call getMatchingElementList(atypes, "is_Dipole", .true., &
726		nMatches, MatchList)
727	<	if (nMatches .gt. 0) then
300	<	FF_uses_dipoles = .true.
301	<	FF_uses_electrostatic = .true.
302	<	FF_uses_DirectionalAtoms = .true.
303	<	endif
727	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
728
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	–
729		call getMatchingElementList(atypes, "is_GayBerne", .true., &
730		nMatches, MatchList)
731	<	if (nMatches .gt. 0) then
732	<	FF_uses_GayBerne = .true.
316	<	FF_uses_DirectionalAtoms = .true.
317	<	endif
318	<
731	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
732	>
733		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
734		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
735
736	<	call getMatchingElementList(atypes, "is_FLARB", .true., &
737	<	nMatches, MatchList)
331	<	if (nMatches .gt. 0) FF_uses_FLARB = .true.
736	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
737	>	if (nMatches .gt. 0) FF_uses_SC = .true.
738
739	<	!! Assume sanity (for the sake of argument)
739	>
740		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
741
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	–
742		if (FF_uses_EAM) then
743	<	call init_EAM_FF(my_status)
743	>	call init_EAM_FF(my_status)
744		if (my_status /= 0) then
745		write(default_error, *) "init_EAM_FF returned a bad status"
746		thisStat = -1
#	Line 368 | Line 749 | contains
749		end if
750		endif
751
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	–
752		if (.not. haveNeighborList) then
753		!! Create neighbor lists
754		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 758 | contains
758		return
759		endif
760		haveNeighborList = .true.
761	<	endif
762	<
761	>	endif
762	>
763		end subroutine init_FF
395	–
764
765	+
766		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
767		!------------------------------------------------------------->
768	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
768	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
769		do_pot_c, do_stress_c, error)
770		!! Position array provided by C, dimensioned by getNlocal
771		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 774 | contains
774		!! Rotation Matrix for each long range particle in simulation.
775		real( kind = dp), dimension(9, nLocal) :: A
776		!! Unit vectors for dipoles (lab frame)
777	<	real( kind = dp ), dimension(3,nLocal) :: u_l
777	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
778		!! Force array provided by C, dimensioned by getNlocal
779		real ( kind = dp ), dimension(3,nLocal) :: f
780		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 413 | Line 782 | contains
782
783		!! Stress Tensor
784		real( kind = dp), dimension(9) :: tau
785	<	real ( kind = dp ) :: pot
785	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
786		logical ( kind = 2) :: do_pot_c, do_stress_c
787		logical :: do_pot
788		logical :: do_stress
789		logical :: in_switching_region
790		#ifdef IS_MPI
791	<	real( kind = DP ) :: pot_local
791	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
792		integer :: nAtomsInRow
793		integer :: nAtomsInCol
794		integer :: nprocs
#	Line 434 | Line 803 | contains
803		integer :: nlist
804		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
805		real( kind = DP ) :: sw, dswdr, swderiv, mf
806	+	real( kind = DP ) :: rVal
807		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
808		real(kind=dp) :: rfpot, mu_i, virial
809	+	real(kind=dp):: rCut
810		integer :: me_i, me_j, n_in_i, n_in_j
811		logical :: is_dp_i
812		integer :: neighborListSize
#	Line 443 | Line 814 | contains
814		integer :: localError
815		integer :: propPack_i, propPack_j
816		integer :: loopStart, loopEnd, loop
817	+	integer :: iHash
818	+	integer :: i1
819	+
820
447	–	real(kind=dp) :: listSkin = 1.0
448	–
821		!! initialize local variables
822	<
822	>
823		#ifdef IS_MPI
824		pot_local = 0.0_dp
825		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 829 | contains
829		#else
830		natoms = nlocal
831		#endif
832	<
832	>
833		call doReadyCheck(localError)
834		if ( localError .ne. 0 ) then
835		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 837 | contains
837		return
838		end if
839		call zero_work_arrays()
840	<
840	>
841		do_pot = do_pot_c
842		do_stress = do_stress_c
843	<
843	>
844		! Gather all information needed by all force loops:
845	<
845	>
846		#ifdef IS_MPI
847	<
847	>
848		call gather(q, q_Row, plan_atom_row_3d)
849		call gather(q, q_Col, plan_atom_col_3d)
850
851		call gather(q_group, q_group_Row, plan_group_row_3d)
852		call gather(q_group, q_group_Col, plan_group_col_3d)
853	<
853	>
854		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
855	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
856	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
857	<
855	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
856	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
857	>
858		call gather(A, A_Row, plan_atom_row_rotation)
859		call gather(A, A_Col, plan_atom_col_rotation)
860		endif
861	<
861	>
862		#endif
863	<
863	>
864		!! Begin force loop timing:
865		#ifdef PROFILE
866		call cpu_time(forceTimeInitial)
867		nloops = nloops + 1
868		#endif
869	<
869	>
870		loopEnd = PAIR_LOOP
871		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
872		loopStart = PREPAIR_LOOP
#	Line 508 | Line 880 | contains
880		! (but only on the first time through):
881		if (loop .eq. loopStart) then
882		#ifdef IS_MPI
883	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
884	<	update_nlist)
883	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
884	>	update_nlist)
885		#else
886	<	call checkNeighborList(nGroups, q_group, listSkin, &
887	<	update_nlist)
886	>	call checkNeighborList(nGroups, q_group, skinThickness, &
887	>	update_nlist)
888		#endif
889		endif
890	<
890	>
891		if (update_nlist) then
892		!! save current configuration and construct neighbor list
893		#ifdef IS_MPI
#	Line 526 | Line 898 | contains
898		neighborListSize = size(list)
899		nlist = 0
900		endif
901	<
901	>
902		istart = 1
903		#ifdef IS_MPI
904		iend = nGroupsInRow
#	Line 536 | Line 908 | contains
908		outer: do i = istart, iend
909
910		if (update_nlist) point(i) = nlist + 1
911	<
911	>
912		n_in_i = groupStartRow(i+1) - groupStartRow(i)
913	<
913	>
914		if (update_nlist) then
915		#ifdef IS_MPI
916		jstart = 1
#	Line 553 | Line 925 | contains
925		! make sure group i has neighbors
926		if (jstart .gt. jend) cycle outer
927		endif
928	<
928	>
929		do jnab = jstart, jend
930		if (update_nlist) then
931		j = jnab
#	Line 562 | Line 934 | contains
934		endif
935
936		#ifdef IS_MPI
937	+	me_j = atid_col(j)
938		call get_interatomic_vector(q_group_Row(:,i), &
939		q_group_Col(:,j), d_grp, rgrpsq)
940		#else
941	+	me_j = atid(j)
942		call get_interatomic_vector(q_group(:,i), &
943		q_group(:,j), d_grp, rgrpsq)
944	<	#endif
944	>	#endif
945
946	<	if (rgrpsq < rlistsq) then
946	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
947		if (update_nlist) then
948		nlist = nlist + 1
949	<
949	>
950		if (nlist > neighborListSize) then
951		#ifdef IS_MPI
952		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 960 | contains
960		end if
961		neighborListSize = size(list)
962		endif
963	<
963	>
964		list(nlist) = j
965		endif
966	+
967	+
968
969	<	if (loop .eq. PAIR_LOOP) then
970	<	vij = 0.0d0
971	<	fij(1:3) = 0.0d0
972	<	endif
973	<
974	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
975	<	in_switching_region)
600	<
601	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
602	<
603	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
969	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
970	>
971	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
972	>	if (loop .eq. PAIR_LOOP) then
973	>	vij = 0.0d0
974	>	fij(1:3) = 0.0d0
975	>	endif
976
977	<	atom1 = groupListRow(ia)
977	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
978	>	group_switch, in_switching_region)
979
980	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
980	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
981	>
982	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
983
984	<	atom2 = groupListCol(jb)
984	>	atom1 = groupListRow(ia)
985
986	<	if (skipThisPair(atom1, atom2)) cycle inner
987	<
988	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
989	<	d_atm(1:3) = d_grp(1:3)
990	<	ratmsq = rgrpsq
991	<	else
986	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
987	>
988	>	atom2 = groupListCol(jb)
989	>
990	>	if (skipThisPair(atom1, atom2))  cycle inner
991	>
992	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
993	>	d_atm(1:3) = d_grp(1:3)
994	>	ratmsq = rgrpsq
995	>	else
996		#ifdef IS_MPI
997	<	call get_interatomic_vector(q_Row(:,atom1), &
998	<	q_Col(:,atom2), d_atm, ratmsq)
997	>	call get_interatomic_vector(q_Row(:,atom1), &
998	>	q_Col(:,atom2), d_atm, ratmsq)
999		#else
1000	<	call get_interatomic_vector(q(:,atom1), &
1001	<	q(:,atom2), d_atm, ratmsq)
1000	>	call get_interatomic_vector(q(:,atom1), &
1001	>	q(:,atom2), d_atm, ratmsq)
1002		#endif
1003	<	endif
1004	<
1005	<	if (loop .eq. PREPAIR_LOOP) then
1003	>	endif
1004	>
1005	>	if (loop .eq. PREPAIR_LOOP) then
1006		#ifdef IS_MPI
1007	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1008	<	rgrpsq, d_grp, do_pot, do_stress, &
1009	<	u_l, A, f, t, pot_local)
1007	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1008	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1009	>	eFrame, A, f, t, pot_local)
1010		#else
1011	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1012	<	rgrpsq, d_grp, do_pot, do_stress, &
1013	<	u_l, A, f, t, pot)
1011	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1012	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1013	>	eFrame, A, f, t, pot)
1014		#endif
1015	<	else
1015	>	else
1016		#ifdef IS_MPI
1017	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1018	<	do_pot, &
1019	<	u_l, A, f, t, pot_local, vpair, fpair)
1017	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1018	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1019	>	fpair, d_grp, rgrp, rCut)
1020		#else
1021	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1022	<	do_pot,  &
1023	<	u_l, A, f, t, pot, vpair, fpair)
1021	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1022	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1023	>	d_grp, rgrp, rCut)
1024		#endif
1025	+	vij = vij + vpair
1026	+	fij(1:3) = fij(1:3) + fpair(1:3)
1027	+	endif
1028	+	enddo inner
1029	+	enddo
1030
1031	<	vij = vij + vpair
1032	<	fij(1:3) = fij(1:3) + fpair(1:3)
1033	<	endif
1034	<	enddo inner
1035	<	enddo
1036	<
1037	<	if (loop .eq. PAIR_LOOP) then
1038	<	if (in_switching_region) then
1039	<	swderiv = vij*dswdr/rgrp
1040	<	fij(1) = fij(1) + swderiv*d_grp(1)
657	<	fij(2) = fij(2) + swderiv*d_grp(2)
658	<	fij(3) = fij(3) + swderiv*d_grp(3)
659	<
660	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
661	<	atom1=groupListRow(ia)
662	<	mf = mfactRow(atom1)
1031	>	if (loop .eq. PAIR_LOOP) then
1032	>	if (in_switching_region) then
1033	>	swderiv = vij*dswdr/rgrp
1034	>	fij(1) = fij(1) + swderiv*d_grp(1)
1035	>	fij(2) = fij(2) + swderiv*d_grp(2)
1036	>	fij(3) = fij(3) + swderiv*d_grp(3)
1037	>
1038	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1039	>	atom1=groupListRow(ia)
1040	>	mf = mfactRow(atom1)
1041		#ifdef IS_MPI
1042	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1043	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1044	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1042	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1043	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1044	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1045		#else
1046	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1047	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1048	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1046	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1047	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1048	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1049		#endif
1050	<	enddo
1051	<
1052	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1053	<	atom2=groupListCol(jb)
1054	<	mf = mfactCol(atom2)
1050	>	enddo
1051	>
1052	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1053	>	atom2=groupListCol(jb)
1054	>	mf = mfactCol(atom2)
1055		#ifdef IS_MPI
1056	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1057	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1058	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1056	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1057	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1058	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1059		#else
1060	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1061	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1062	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1060	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1061	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1062	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1063		#endif
1064	<	enddo
1064	>	enddo
1065	>	endif
1066	>
1067	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1068		endif
688	–
689	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1069		endif
1070	<	end if
1070	>	endif
1071		enddo
1072	+
1073		enddo outer
1074	<
1074	>
1075		if (update_nlist) then
1076		#ifdef IS_MPI
1077		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 1085 | contains
1085		update_nlist = .false.
1086		endif
1087		endif
1088	<
1088	>
1089		if (loop .eq. PREPAIR_LOOP) then
1090		call do_preforce(nlocal, pot)
1091		endif
1092	<
1092	>
1093		enddo
1094	<
1094	>
1095		!! Do timing
1096		#ifdef PROFILE
1097		call cpu_time(forceTimeFinal)
1098		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1099		#endif
1100	<
1100	>
1101		#ifdef IS_MPI
1102		!!distribute forces
1103	<
1103	>
1104		f_temp = 0.0_dp
1105		call scatter(f_Row,f_temp,plan_atom_row_3d)
1106		do i = 1,nlocal
1107		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1108		end do
1109	<
1109	>
1110		f_temp = 0.0_dp
1111		call scatter(f_Col,f_temp,plan_atom_col_3d)
1112		do i = 1,nlocal
1113		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1114		end do
1115	<
1115	>
1116		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1117		t_temp = 0.0_dp
1118		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 1121 | contains
1121		end do
1122		t_temp = 0.0_dp
1123		call scatter(t_Col,t_temp,plan_atom_col_3d)
1124	<
1124	>
1125		do i = 1,nlocal
1126		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1127		end do
1128		endif
1129	<
1129	>
1130		if (do_pot) then
1131		! scatter/gather pot_row into the members of my column
1132	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1133	<
1132	>	do i = 1,LR_POT_TYPES
1133	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1134	>	end do
1135		! scatter/gather pot_local into all other procs
1136		! add resultant to get total pot
1137		do i = 1, nlocal
1138	<	pot_local = pot_local + pot_Temp(i)
1138	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1139	>	+ pot_Temp(1:LR_POT_TYPES,i)
1140		enddo
1141	<
1141	>
1142		pot_Temp = 0.0_DP
1143	<
1144	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1143	>	do i = 1,LR_POT_TYPES
1144	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1145	>	end do
1146		do i = 1, nlocal
1147	<	pot_local = pot_local + pot_Temp(i)
1147	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1148	>	+ pot_Temp(1:LR_POT_TYPES,i)
1149		enddo
1150	<
1150	>
1151		endif
1152		#endif
1153	<
1154	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1155	<
772	<	if (FF_uses_RF .and. SIM_uses_RF) then
1153	>
1154	>	if (SIM_requires_postpair_calc) then
1155	>	do i = 1, nlocal
1156
1157	<	#ifdef IS_MPI
1158	<	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
1157	>	! we loop only over the local atoms, so we don't need row and column
1158	>	! lookups for the types
1159
1160	<	do i = 1, nLocal
1161	<
1162	<	rfpot = 0.0_DP
1160	>	me_i = atid(i)
1161	>
1162	>	! is the atom electrostatic?  See if it would have an
1163	>	! electrostatic interaction with itself
1164	>	iHash = InteractionHash(me_i,me_i)
1165	>
1166	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1167		#ifdef IS_MPI
1168	<	me_i = atid_row(i)
1168	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1169	>	t, do_pot)
1170		#else
1171	<	me_i = atid(i)
1171	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1172	>	t, do_pot)
1173		#endif
1174	+	endif
1175	+
1176	+
1177	+	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1178
1179	<	if (PropertyMap(me_i)%is_Dipole) then
1179	>	! loop over the excludes to accumulate RF stuff we've
1180	>	! left out of the normal pair loop
1181	>
1182	>	do i1 = 1, nSkipsForAtom(i)
1183	>	j = skipsForAtom(i, i1)
1184
1185	<	mu_i = getDipoleMoment(me_i)
1186	<
1187	<	!! The reaction field needs to include a self contribution
1188	<	!! to the field:
1189	<	call accumulate_self_rf(i, mu_i, u_l)
1190	<	!! Get the reaction field contribution to the
1191	<	!! potential and torques:
800	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1185	>	! prevent overcounting of the skips
1186	>	if (i.lt.j) then
1187	>	call get_interatomic_vector(q(:,i), &
1188	>	q(:,j), d_atm, ratmsq)
1189	>	rVal = dsqrt(ratmsq)
1190	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1191	>	in_switching_region)
1192		#ifdef IS_MPI
1193	<	pot_local = pot_local + rfpot
1193	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1194	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1195		#else
1196	<	pot = pot + rfpot
1197	<
1196	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1197	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1198		#endif
1199	<	endif
1200	<	enddo
1201	<	endif
1199	>	endif
1200	>	enddo
1201	>	endif
1202	>	enddo
1203		endif
1204
812	–
1205		#ifdef IS_MPI
1206
1207		if (do_pot) then
1208	<	pot = pot + pot_local
1209	<	!! 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...
1208	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1209	>	mpi_comm_world,mpi_err)
1210		endif
1211
1212		if (do_stress) then
#	Line 833 | Line 1224 | contains
1224		endif
1225
1226		#endif
1227	<
1227	>
1228		end subroutine do_force_loop
1229	<
1229	>
1230		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1231	<	u_l, A, f, t, pot, vpair, fpair)
1231	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1232
1233	<	real( kind = dp ) :: pot, vpair, sw
1233	>	real( kind = dp ) :: vpair, sw
1234	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1235		real( kind = dp ), dimension(3) :: fpair
1236		real( kind = dp ), dimension(nLocal)   :: mfact
1237	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1237	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1238		real( kind = dp ), dimension(9,nLocal) :: A
1239		real( kind = dp ), dimension(3,nLocal) :: f
1240		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 850 | Line 1242 | contains
1242		logical, intent(inout) :: do_pot
1243		integer, intent(in) :: i, j
1244		real ( kind = dp ), intent(inout) :: rijsq
1245	<	real ( kind = dp )                :: r
1245	>	real ( kind = dp ), intent(inout) :: r_grp
1246		real ( kind = dp ), intent(inout) :: d(3)
1247	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1248	+	real ( kind = dp ), intent(inout) :: rCut
1249	+	real ( kind = dp ) :: r
1250		integer :: me_i, me_j
1251
1252	+	integer :: iHash
1253	+
1254		r = sqrt(rijsq)
1255		vpair = 0.0d0
1256		fpair(1:3) = 0.0d0
#	Line 865 | Line 1262 | contains
1262		me_i = atid(i)
1263		me_j = atid(j)
1264		#endif
1265	+
1266	+	iHash = InteractionHash(me_i, me_j)
1267
1268	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1269	<
1270	<	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	<
1268	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1269	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1270	>	pot(VDW_POT), f, do_pot)
1271		endif
1272
1273	<	if (FF_uses_charges .and. SIM_uses_charges) then
1274	<
1275	<	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	<
1273	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1274	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1275	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1276		endif
1277
1278	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1279	<
1280	<	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	<
1278	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1279	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1280	>	pot(HB_POT), A, f, t, do_pot)
1281		endif
1282	<
1283	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1284	<
1285	<	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	<
1282	>
1283	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1284	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1285	>	pot(HB_POT), A, f, t, do_pot)
1286		endif
1287	<
1288	<
1289	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1290	<
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	<
1287	>
1288	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1289	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1290	>	pot(VDW_POT), A, f, t, do_pot)
1291		endif
1292
1293	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1294	<
1295	<	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	<
1293	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1294	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1295	>	pot(VDW_POT), A, f, t, do_pot)
1296		endif
1297	+
1298	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1299	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1300	+	pot(METALLIC_POT), f, do_pot)
1301	+	endif
1302	+
1303	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1304	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1305	+	pot(VDW_POT), A, f, t, do_pot)
1306	+	endif
1307	+
1308	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1309	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1310	+	pot(VDW_POT), A, f, t, do_pot)
1311	+	endif
1312
1313	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1314	<
1315	<	if ( PropertyMap(me_i)%is_Shape .and. &
932	<	PropertyMap(me_j)%is_Shape ) then
933	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
934	<	pot, A, f, t, do_pot)
935	<	endif
936	<
1313	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1314	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1315	>	pot(METALLIC_POT), f, do_pot)
1316		endif
1317	+
1318
1319	+
1320		end subroutine do_pair
1321
1322	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1323	<	do_pot, do_stress, u_l, A, f, t, pot)
1322	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1323	>	do_pot, do_stress, eFrame, A, f, t, pot)
1324
1325	<	real( kind = dp ) :: pot, sw
1326	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1327	<	real (kind=dp), dimension(9,nLocal) :: A
1328	<	real (kind=dp), dimension(3,nLocal) :: f
1329	<	real (kind=dp), dimension(3,nLocal) :: t
1330	<
950	<	logical, intent(inout) :: do_pot, do_stress
951	<	integer, intent(in) :: i, j
952	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
953	<	real ( kind = dp )                :: r, rc
954	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
955	<
956	<	logical :: is_EAM_i, is_EAM_j
957	<
958	<	integer :: me_i, me_j
959	<
1325	>	real( kind = dp ) :: sw
1326	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1327	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1328	>	real (kind=dp), dimension(9,nLocal) :: A
1329	>	real (kind=dp), dimension(3,nLocal) :: f
1330	>	real (kind=dp), dimension(3,nLocal) :: t
1331
1332	+	logical, intent(inout) :: do_pot, do_stress
1333	+	integer, intent(in) :: i, j
1334	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1335	+	real ( kind = dp )                :: r, rc
1336	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1337	+
1338	+	integer :: me_i, me_j, iHash
1339	+
1340		r = sqrt(rijsq)
962	–	if (SIM_uses_molecular_cutoffs) then
963	–	rc = sqrt(rcijsq)
964	–	else
965	–	rc = r
966	–	endif
967	–
1341
1342		#ifdef IS_MPI
1343	<	me_i = atid_row(i)
1344	<	me_j = atid_col(j)
1343	>	me_i = atid_row(i)
1344	>	me_j = atid_col(j)
1345		#else
1346	<	me_i = atid(i)
1347	<	me_j = atid(j)
1346	>	me_i = atid(i)
1347	>	me_j = atid(j)
1348		#endif
976	–
977	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
978	–
979	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
980	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
981	–
982	–	endif
983	–
984	–	end subroutine do_prepair
985	–
986	–
987	–	subroutine do_preforce(nlocal,pot)
988	–	integer :: nlocal
989	–	real( kind = dp ) :: pot
990	–
991	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
992	–	call calc_EAM_preforce_Frho(nlocal,pot)
993	–	endif
994	–
995	–
996	–	end subroutine do_preforce
997	–
998	–
999	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1000	–
1001	–	real (kind = dp), dimension(3) :: q_i
1002	–	real (kind = dp), dimension(3) :: q_j
1003	–	real ( kind = dp ), intent(out) :: r_sq
1004	–	real( kind = dp ) :: d(3), scaled(3)
1005	–	integer i
1006	–
1007	–	d(1:3) = q_j(1:3) - q_i(1:3)
1008	–
1009	–	! Wrap back into periodic box if necessary
1010	–	if ( SIM_uses_PBC ) then
1011	–
1012	–	if( .not.boxIsOrthorhombic ) then
1013	–	! calc the scaled coordinates.
1014	–
1015	–	scaled = matmul(HmatInv, d)
1016	–
1017	–	! wrap the scaled coordinates
1018	–
1019	–	scaled = scaled  - anint(scaled)
1020	–
1021	–
1022	–	! calc the wrapped real coordinates from the wrapped scaled
1023	–	! coordinates
1024	–
1025	–	d = matmul(Hmat,scaled)
1026	–
1027	–	else
1028	–	! calc the scaled coordinates.
1029	–
1030	–	do i = 1, 3
1031	–	scaled(i) = d(i) * HmatInv(i,i)
1032	–
1033	–	! wrap the scaled coordinates
1034	–
1035	–	scaled(i) = scaled(i) - anint(scaled(i))
1036	–
1037	–	! calc the wrapped real coordinates from the wrapped scaled
1038	–	! coordinates
1039	–
1040	–	d(i) = scaled(i)*Hmat(i,i)
1041	–	enddo
1042	–	endif
1043	–
1044	–	endif
1045	–
1046	–	r_sq = dot_product(d,d)
1047	–
1048	–	end subroutine get_interatomic_vector
1049	–
1050	–	subroutine zero_work_arrays()
1051	–
1052	–	#ifdef IS_MPI
1053	–
1054	–	q_Row = 0.0_dp
1055	–	q_Col = 0.0_dp
1349
1350	<	q_group_Row = 0.0_dp
1351	<	q_group_Col = 0.0_dp
1352	<
1353	<	u_l_Row = 0.0_dp
1354	<	u_l_Col = 0.0_dp
1355	<
1356	<	A_Row = 0.0_dp
1357	<	A_Col = 0.0_dp
1358	<
1359	<	f_Row = 0.0_dp
1360	<	f_Col = 0.0_dp
1361	<	f_Temp = 0.0_dp
1362	<
1363	<	t_Row = 0.0_dp
1364	<	t_Col = 0.0_dp
1365	<	t_Temp = 0.0_dp
1366	<
1367	<	pot_Row = 0.0_dp
1368	<	pot_Col = 0.0_dp
1369	<	pot_Temp = 0.0_dp
1370	<
1371	<	rf_Row = 0.0_dp
1372	<	rf_Col = 0.0_dp
1373	<	rf_Temp = 0.0_dp
1374	<
1350	>	iHash = InteractionHash(me_i, me_j)
1351	>
1352	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1353	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1354	>	endif
1355	>
1356	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1357	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1358	>	endif
1359	>
1360	>	end subroutine do_prepair
1361	>
1362	>
1363	>	subroutine do_preforce(nlocal,pot)
1364	>	integer :: nlocal
1365	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1366	>
1367	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1368	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1369	>	endif
1370	>	if (FF_uses_SC .and. SIM_uses_SC) then
1371	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1372	>	endif
1373	>
1374	>
1375	>	end subroutine do_preforce
1376	>
1377	>
1378	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1379	>
1380	>	real (kind = dp), dimension(3) :: q_i
1381	>	real (kind = dp), dimension(3) :: q_j
1382	>	real ( kind = dp ), intent(out) :: r_sq
1383	>	real( kind = dp ) :: d(3), scaled(3)
1384	>	integer i
1385	>
1386	>	d(1:3) = q_j(1:3) - q_i(1:3)
1387	>
1388	>	! Wrap back into periodic box if necessary
1389	>	if ( SIM_uses_PBC ) then
1390	>
1391	>	if( .not.boxIsOrthorhombic ) then
1392	>	! calc the scaled coordinates.
1393	>
1394	>	scaled = matmul(HmatInv, d)
1395	>
1396	>	! wrap the scaled coordinates
1397	>
1398	>	scaled = scaled  - anint(scaled)
1399	>
1400	>
1401	>	! calc the wrapped real coordinates from the wrapped scaled
1402	>	! coordinates
1403	>
1404	>	d = matmul(Hmat,scaled)
1405	>
1406	>	else
1407	>	! calc the scaled coordinates.
1408	>
1409	>	do i = 1, 3
1410	>	scaled(i) = d(i) * HmatInv(i,i)
1411	>
1412	>	! wrap the scaled coordinates
1413	>
1414	>	scaled(i) = scaled(i) - anint(scaled(i))
1415	>
1416	>	! calc the wrapped real coordinates from the wrapped scaled
1417	>	! coordinates
1418	>
1419	>	d(i) = scaled(i)*Hmat(i,i)
1420	>	enddo
1421	>	endif
1422	>
1423	>	endif
1424	>
1425	>	r_sq = dot_product(d,d)
1426	>
1427	>	end subroutine get_interatomic_vector
1428	>
1429	>	subroutine zero_work_arrays()
1430	>
1431	>	#ifdef IS_MPI
1432	>
1433	>	q_Row = 0.0_dp
1434	>	q_Col = 0.0_dp
1435	>
1436	>	q_group_Row = 0.0_dp
1437	>	q_group_Col = 0.0_dp
1438	>
1439	>	eFrame_Row = 0.0_dp
1440	>	eFrame_Col = 0.0_dp
1441	>
1442	>	A_Row = 0.0_dp
1443	>	A_Col = 0.0_dp
1444	>
1445	>	f_Row = 0.0_dp
1446	>	f_Col = 0.0_dp
1447	>	f_Temp = 0.0_dp
1448	>
1449	>	t_Row = 0.0_dp
1450	>	t_Col = 0.0_dp
1451	>	t_Temp = 0.0_dp
1452	>
1453	>	pot_Row = 0.0_dp
1454	>	pot_Col = 0.0_dp
1455	>	pot_Temp = 0.0_dp
1456	>
1457		#endif
1458	<
1459	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1460	<	call clean_EAM()
1461	<	endif
1462	<
1463	<	rf = 0.0_dp
1464	<	tau_Temp = 0.0_dp
1465	<	virial_Temp = 0.0_dp
1466	<	end subroutine zero_work_arrays
1467	<
1468	<	function skipThisPair(atom1, atom2) result(skip_it)
1469	<	integer, intent(in) :: atom1
1470	<	integer, intent(in), optional :: atom2
1471	<	logical :: skip_it
1472	<	integer :: unique_id_1, unique_id_2
1473	<	integer :: me_i,me_j
1474	<	integer :: i
1475	<
1476	<	skip_it = .false.
1477	<
1478	<	!! there are a number of reasons to skip a pair or a particle
1479	<	!! mostly we do this to exclude atoms who are involved in short
1480	<	!! range interactions (bonds, bends, torsions), but we also need
1481	<	!! to exclude some overcounted interactions that result from
1482	<	!! the parallel decomposition
1108	<
1458	>
1459	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1460	>	call clean_EAM()
1461	>	endif
1462	>
1463	>	tau_Temp = 0.0_dp
1464	>	virial_Temp = 0.0_dp
1465	>	end subroutine zero_work_arrays
1466	>
1467	>	function skipThisPair(atom1, atom2) result(skip_it)
1468	>	integer, intent(in) :: atom1
1469	>	integer, intent(in), optional :: atom2
1470	>	logical :: skip_it
1471	>	integer :: unique_id_1, unique_id_2
1472	>	integer :: me_i,me_j
1473	>	integer :: i
1474	>
1475	>	skip_it = .false.
1476	>
1477	>	!! there are a number of reasons to skip a pair or a particle
1478	>	!! mostly we do this to exclude atoms who are involved in short
1479	>	!! range interactions (bonds, bends, torsions), but we also need
1480	>	!! to exclude some overcounted interactions that result from
1481	>	!! the parallel decomposition
1482	>
1483		#ifdef IS_MPI
1484	<	!! in MPI, we have to look up the unique IDs for each atom
1485	<	unique_id_1 = AtomRowToGlobal(atom1)
1484	>	!! in MPI, we have to look up the unique IDs for each atom
1485	>	unique_id_1 = AtomRowToGlobal(atom1)
1486		#else
1487	<	!! in the normal loop, the atom numbers are unique
1488	<	unique_id_1 = atom1
1487	>	!! in the normal loop, the atom numbers are unique
1488	>	unique_id_1 = atom1
1489		#endif
1490	<
1491	<	!! We were called with only one atom, so just check the global exclude
1492	<	!! list for this atom
1493	<	if (.not. present(atom2)) then
1494	<	do i = 1, nExcludes_global
1495	<	if (excludesGlobal(i) == unique_id_1) then
1496	<	skip_it = .true.
1497	<	return
1498	<	end if
1499	<	end do
1500	<	return
1501	<	end if
1502	<
1490	>
1491	>	!! We were called with only one atom, so just check the global exclude
1492	>	!! list for this atom
1493	>	if (.not. present(atom2)) then
1494	>	do i = 1, nExcludes_global
1495	>	if (excludesGlobal(i) == unique_id_1) then
1496	>	skip_it = .true.
1497	>	return
1498	>	end if
1499	>	end do
1500	>	return
1501	>	end if
1502	>
1503		#ifdef IS_MPI
1504	<	unique_id_2 = AtomColToGlobal(atom2)
1504	>	unique_id_2 = AtomColToGlobal(atom2)
1505		#else
1506	<	unique_id_2 = atom2
1506	>	unique_id_2 = atom2
1507		#endif
1508	<
1508	>
1509		#ifdef IS_MPI
1510	<	!! this situation should only arise in MPI simulations
1511	<	if (unique_id_1 == unique_id_2) then
1512	<	skip_it = .true.
1513	<	return
1514	<	end if
1515	<
1516	<	!! this prevents us from doing the pair on multiple processors
1517	<	if (unique_id_1 < unique_id_2) then
1518	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1519	<	skip_it = .true.
1520	<	return
1521	<	endif
1522	<	else
1523	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1524	<	skip_it = .true.
1525	<	return
1526	<	endif
1527	<	endif
1510	>	!! this situation should only arise in MPI simulations
1511	>	if (unique_id_1 == unique_id_2) then
1512	>	skip_it = .true.
1513	>	return
1514	>	end if
1515	>
1516	>	!! this prevents us from doing the pair on multiple processors
1517	>	if (unique_id_1 < unique_id_2) then
1518	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1519	>	skip_it = .true.
1520	>	return
1521	>	endif
1522	>	else
1523	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1524	>	skip_it = .true.
1525	>	return
1526	>	endif
1527	>	endif
1528		#endif
1529	<
1530	<	!! the rest of these situations can happen in all simulations:
1531	<	do i = 1, nExcludes_global
1532	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1533	<	(excludesGlobal(i) == unique_id_2)) then
1534	<	skip_it = .true.
1535	<	return
1536	<	endif
1537	<	enddo
1538	<
1539	<	do i = 1, nSkipsForAtom(atom1)
1540	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1541	<	skip_it = .true.
1542	<	return
1543	<	endif
1544	<	end do
1545	<
1546	<	return
1547	<	end function skipThisPair
1548	<
1549	<	function FF_UsesDirectionalAtoms() result(doesit)
1550	<	logical :: doesit
1551	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1552	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1553	<	end function FF_UsesDirectionalAtoms
1554	<
1555	<	function FF_RequiresPrepairCalc() result(doesit)
1556	<	logical :: doesit
1557	<	doesit = FF_uses_EAM
1558	<	end function FF_RequiresPrepairCalc
1559	<
1186	<	function FF_RequiresPostpairCalc() result(doesit)
1187	<	logical :: doesit
1188	<	doesit = FF_uses_RF
1189	<	end function FF_RequiresPostpairCalc
1190	<
1529	>
1530	>	!! the rest of these situations can happen in all simulations:
1531	>	do i = 1, nExcludes_global
1532	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1533	>	(excludesGlobal(i) == unique_id_2)) then
1534	>	skip_it = .true.
1535	>	return
1536	>	endif
1537	>	enddo
1538	>
1539	>	do i = 1, nSkipsForAtom(atom1)
1540	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1541	>	skip_it = .true.
1542	>	return
1543	>	endif
1544	>	end do
1545	>
1546	>	return
1547	>	end function skipThisPair
1548	>
1549	>	function FF_UsesDirectionalAtoms() result(doesit)
1550	>	logical :: doesit
1551	>	doesit = FF_uses_DirectionalAtoms
1552	>	end function FF_UsesDirectionalAtoms
1553	>
1554	>	function FF_RequiresPrepairCalc() result(doesit)
1555	>	logical :: doesit
1556	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1557	>	.or. FF_uses_MEAM
1558	>	end function FF_RequiresPrepairCalc
1559	>
1560		#ifdef PROFILE
1561	<	function getforcetime() result(totalforcetime)
1562	<	real(kind=dp) :: totalforcetime
1563	<	totalforcetime = forcetime
1564	<	end function getforcetime
1561	>	function getforcetime() result(totalforcetime)
1562	>	real(kind=dp) :: totalforcetime
1563	>	totalforcetime = forcetime
1564	>	end function getforcetime
1565		#endif
1197	–
1198	–	!! This cleans componets of force arrays belonging only to fortran
1566
1567	<	subroutine add_stress_tensor(dpair, fpair)
1201	<
1202	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1203	<
1204	<	! because the d vector is the rj - ri vector, and
1205	<	! because fx, fy, fz are the force on atom i, we need a
1206	<	! negative sign here:
1207	<
1208	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1209	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1210	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1211	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1212	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1213	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1214	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1215	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1216	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1217	<
1218	<	virial_Temp = virial_Temp + &
1219	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1220	<
1221	<	end subroutine add_stress_tensor
1222	<
1223	<	end module doForces
1567	>	!! This cleans componets of force arrays belonging only to fortran
1568
1569	<	!! Interfaces for C programs to module....
1569	>	subroutine add_stress_tensor(dpair, fpair)
1570
1571	<	subroutine initFortranFF(use_RF_c, thisStat)
1228	<	use doForces, ONLY: init_FF
1229	<	logical, intent(in) :: use_RF_c
1571	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1572
1573	<	integer, intent(out) :: thisStat
1574	<	call init_FF(use_RF_c, thisStat)
1573	>	! because the d vector is the rj - ri vector, and
1574	>	! because fx, fy, fz are the force on atom i, we need a
1575	>	! negative sign here:
1576
1577	<	end subroutine initFortranFF
1577	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1578	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1579	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1580	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1581	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1582	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1583	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1584	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1585	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1586
1587	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1588	<	do_pot_c, do_stress_c, error)
1238	<
1239	<	use definitions, ONLY: dp
1240	<	use simulation
1241	<	use doForces, ONLY: do_force_loop
1242	<	!! Position array provided by C, dimensioned by getNlocal
1243	<	real ( kind = dp ), dimension(3, nLocal) :: q
1244	<	!! molecular center-of-mass position array
1245	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1246	<	!! Rotation Matrix for each long range particle in simulation.
1247	<	real( kind = dp), dimension(9, nLocal) :: A
1248	<	!! Unit vectors for dipoles (lab frame)
1249	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1250	<	!! Force array provided by C, dimensioned by getNlocal
1251	<	real ( kind = dp ), dimension(3,nLocal) :: f
1252	<	!! Torsion array provided by C, dimensioned by getNlocal
1253	<	real( kind = dp ), dimension(3,nLocal) :: t
1587	>	virial_Temp = virial_Temp + &
1588	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1589
1590	<	!! Stress Tensor
1591	<	real( kind = dp), dimension(9) :: tau
1592	<	real ( kind = dp ) :: pot
1258	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1259	<	integer :: error
1260	<
1261	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1262	<	do_pot_c, do_stress_c, error)
1263	<
1264	<	end subroutine doForceloop
1590	>	end subroutine add_stress_tensor
1591	>
1592	>	end module doForces

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