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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1628 by gezelter, Thu Oct 21 20:15:31 2004 UTC vs.
Revision 2592 by gezelter, Thu Feb 16 21:40:20 2006 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 1.2 2004-10-21 20:15:22 gezelter Exp $, $Date: 2004-10-21 20:15:22 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $
48	>	!! @version $Id: doForces.F90,v 1.76 2006-02-16 21:40:20 gezelter Exp $, $Date: 2006-02-16 21:40:20 $, $Name: not supported by cvs2svn $, $Revision: 1.76 $
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 31 | 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
38	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
41	–	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
55	<	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
59	–	logical, save :: SIM_uses_directional_atoms
109		logical, save :: SIM_uses_PBC
61	–	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
67	–	public :: setRlistDF
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 72 | 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.
78	<	logical :: is_sticky = .false.
79	<	logical :: is_dp     = .false.
80	<	logical :: is_gb     = .false.
81	<	logical :: is_eam    = .false.
82	<	logical :: is_charge = .false.
83	<	real(kind=DP) :: charge = 0.0_DP
84	<	real(kind=DP) :: dipole_moment = 0.0_DP
85	<	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 )
92	<
93	<	real(kind=dp) :: this_rlist
94	<
95	<	rlist = this_rlist
96	<	rlistsq = rlist * rlist
97	<
98	<	haveRlist = .true.
99	<
100	<	end subroutine setRlistDF
101	<
102	<	subroutine createPropertyMap(status)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
104	–	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)
127	<	PropertyMap(i)%is_Charge = thisProperty
128	<
129	<	if (thisProperty) then
130	<	call getElementProperty(atypes, i, "charge", thisDPproperty)
131	<	PropertyMap(i)%charge = thisDPproperty
132	<	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	>	if (i_is_SC .and. j_is_SC) then
253	>	iHash = ior(iHash, SC_PAIR)
254	>	endif
255
256	<	subroutine setSimVariables()
257	<	SIM_uses_LJ = SimUsesLJ()
258	<	SIM_uses_sticky = SimUsesSticky()
157	<	SIM_uses_charges = SimUsesCharges()
158	<	SIM_uses_dipoles = SimUsesDipoles()
159	<	SIM_uses_RF = SimUsesRF()
160	<	SIM_uses_GB = SimUsesGB()
161	<	SIM_uses_EAM = SimUsesEAM()
162	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
163	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
164	<	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
165	<	SIM_uses_PBC = SimUsesPBC()
166	<	!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs()
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	<	haveSIMvariables = .true.
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	–	return
171	–	end subroutine setSimVariables
264
265	<	subroutine doReadyCheck(error)
266	<	integer, intent(out) :: error
265	>	InteractionHash(i,j) = iHash
266	>	InteractionHash(j,i) = iHash
267
268	<	integer :: myStatus
268	>	end do
269
270	<	error = 0
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 :: 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
184	–	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	+	call setHmatDangerousRcutValue(defaultRcut)
594	+
595	+	haveDefaultCutoffs = .true.
596	+	haveGtypeCutoffMap = .false.
597	+	end subroutine setCutoffs
598	+
599	+	subroutine cWasLame()
600	+
601	+	VisitCutoffsAfterComputing = .true.
602	+	return
603	+
604	+	end subroutine cWasLame
605	+
606	+	subroutine setCutoffPolicy(cutPolicy)
607	+
608	+	integer, intent(in) :: cutPolicy
609	+
610	+	cutoffPolicy = cutPolicy
611	+	haveCutoffPolicy = .true.
612	+	haveGtypeCutoffMap = .false.
613	+
614	+	end subroutine setCutoffPolicy
615	+
616	+	subroutine setElectrostaticMethod( thisESM )
617	+
618	+	integer, intent(in) :: thisESM
619	+
620	+	electrostaticSummationMethod = thisESM
621	+	haveElectrostaticSummationMethod = .true.
622	+
623	+	end subroutine setElectrostaticMethod
624	+
625	+	subroutine setSkinThickness( thisSkin )
626	+
627	+	real(kind=dp), intent(in) :: thisSkin
628	+
629	+	skinThickness = thisSkin
630	+	haveSkinThickness = .true.
631	+	haveGtypeCutoffMap = .false.
632	+
633	+	end subroutine setSkinThickness
634	+
635	+	subroutine setSimVariables()
636	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
637	+	SIM_uses_EAM = SimUsesEAM()
638	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
639	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
640	+	SIM_uses_PBC = SimUsesPBC()
641	+	SIM_uses_SC = SimUsesSC()
642	+
643	+	haveSIMvariables = .true.
644	+
645	+	return
646	+	end subroutine setSimVariables
647	+
648	+	subroutine doReadyCheck(error)
649	+	integer, intent(out) :: error
650	+
651	+	integer :: myStatus
652	+
653	+	error = 0
654	+
655	+	if (.not. haveInteractionHash) then
656	+	call createInteractionHash()
657		endif
658
659	+	if (.not. haveGtypeCutoffMap) then
660	+	call createGtypeCutoffMap()
661	+	endif
662	+
663	+
664	+	if (VisitCutoffsAfterComputing) then
665	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
666	+	call setHmatDangerousRcutValue(largestRcut)
667	+	endif
668	+
669	+
670		if (.not. haveSIMvariables) then
671		call setSimVariables()
672		endif
673
674	<	if (.not. haveRlist) then
675	<	write(default_error, *) 'rList has not been set in doForces!'
676	<	error = -1
677	<	return
678	<	endif
674	>	!  if (.not. haveRlist) then
675	>	!     write(default_error, *) 'rList has not been set in doForces!'
676	>	!     error = -1
677	>	!     return
678	>	!  endif
679
680		if (.not. haveNeighborList) then
681		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 221 | Line 698 | contains
698		#endif
699		return
700		end subroutine doReadyCheck
224	–
701
226	–	subroutine init_FF(use_RF_c, thisStat)
702
703	<	logical, intent(in) :: use_RF_c
703	>	subroutine init_FF(thisStat)
704
705		integer, intent(out) :: thisStat
706		integer :: my_status, nMatches
707		integer, pointer :: MatchList(:) => null()
233	–	real(kind=dp) :: rcut, rrf, rt, dielect
708
709		!! assume things are copacetic, unless they aren't
710		thisStat = 0
711
238	–	!! Fortran's version of a cast:
239	–	FF_uses_RF = use_RF_c
240	–
712		!! init_FF is called *after* all of the atom types have been
713		!! defined in atype_module using the new_atype subroutine.
714		!!
715		!! this will scan through the known atypes and figure out what
716		!! interactions are used by the force field.
717	<
718	<	FF_uses_LJ = .false.
719	<	FF_uses_sticky = .false.
720	<	FF_uses_charges = .false.
250	<	FF_uses_dipoles = .false.
251	<	FF_uses_GB = .false.
717	>
718	>	FF_uses_DirectionalAtoms = .false.
719	>	FF_uses_Dipoles = .false.
720	>	FF_uses_GayBerne = .false.
721		FF_uses_EAM = .false.
722	+	FF_uses_SC = .false.
723	+
724	+	call getMatchingElementList(atypes, "is_Directional", .true., &
725	+	nMatches, MatchList)
726	+	if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
727	+
728	+	call getMatchingElementList(atypes, "is_Dipole", .true., &
729	+	nMatches, MatchList)
730	+	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
731
732	<	call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
733	<	if (nMatches .gt. 0) FF_uses_LJ = .true.
734	<
735	<	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
258	<	if (nMatches .gt. 0) FF_uses_charges = .true.
259	<
260	<	call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
261	<	if (nMatches .gt. 0) FF_uses_dipoles = .true.
262	<
263	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
264	<	MatchList)
265	<	if (nMatches .gt. 0) FF_uses_Sticky = .true.
266	<
267	<	call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList)
268	<	if (nMatches .gt. 0) FF_uses_GB = .true.
269	<
732	>	call getMatchingElementList(atypes, "is_GayBerne", .true., &
733	>	nMatches, MatchList)
734	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
735	>
736		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
737		if (nMatches .gt. 0) FF_uses_EAM = .true.
738	<
739	<	!! Assume sanity (for the sake of argument)
740	<	haveSaneForceField = .true.
275	<
276	<	!! check to make sure the FF_uses_RF setting makes sense
277	<
278	<	if (FF_uses_dipoles) then
279	<	if (FF_uses_RF) then
280	<	dielect = getDielect()
281	<	call initialize_rf(dielect)
282	<	endif
283	<	else
284	<	if (FF_uses_RF) then
285	<	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
286	<	thisStat = -1
287	<	haveSaneForceField = .false.
288	<	return
289	<	endif
290	<	endif
738	>
739	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
740	>	if (nMatches .gt. 0) FF_uses_SC = .true.
741
292	–	if (FF_uses_sticky) then
293	–	call check_sticky_FF(my_status)
294	–	if (my_status /= 0) then
295	–	thisStat = -1
296	–	haveSaneForceField = .false.
297	–	return
298	–	end if
299	–	endif
742
743	+	haveSaneForceField = .true.
744	+
745		if (FF_uses_EAM) then
746	<	call init_EAM_FF(my_status)
746	>	call init_EAM_FF(my_status)
747		if (my_status /= 0) then
748		write(default_error, *) "init_EAM_FF returned a bad status"
749		thisStat = -1
#	Line 308 | Line 752 | contains
752		end if
753		endif
754
311	–	if (FF_uses_GB) then
312	–	call check_gb_pair_FF(my_status)
313	–	if (my_status .ne. 0) then
314	–	thisStat = -1
315	–	haveSaneForceField = .false.
316	–	return
317	–	endif
318	–	endif
319	–
320	–	if (FF_uses_GB .and. FF_uses_LJ) then
321	–	endif
322	–
755		if (.not. haveNeighborList) then
756		!! Create neighbor lists
757		call expandNeighborList(nLocal, my_status)
#	Line 329 | Line 761 | contains
761		return
762		endif
763		haveNeighborList = .true.
764	<	endif
765	<
764	>	endif
765	>
766		end subroutine init_FF
335	–
767
768	+
769		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
770		!------------------------------------------------------------->
771	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
771	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
772		do_pot_c, do_stress_c, error)
773		!! Position array provided by C, dimensioned by getNlocal
774		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 345 | Line 777 | contains
777		!! Rotation Matrix for each long range particle in simulation.
778		real( kind = dp), dimension(9, nLocal) :: A
779		!! Unit vectors for dipoles (lab frame)
780	<	real( kind = dp ), dimension(3,nLocal) :: u_l
780	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
781		!! Force array provided by C, dimensioned by getNlocal
782		real ( kind = dp ), dimension(3,nLocal) :: f
783		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 353 | Line 785 | contains
785
786		!! Stress Tensor
787		real( kind = dp), dimension(9) :: tau
788	<	real ( kind = dp ) :: pot
788	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
789		logical ( kind = 2) :: do_pot_c, do_stress_c
790		logical :: do_pot
791		logical :: do_stress
792		logical :: in_switching_region
793		#ifdef IS_MPI
794	<	real( kind = DP ) :: pot_local
794	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
795		integer :: nAtomsInRow
796		integer :: nAtomsInCol
797		integer :: nprocs
#	Line 374 | Line 806 | contains
806		integer :: nlist
807		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
808		real( kind = DP ) :: sw, dswdr, swderiv, mf
809	+	real( kind = DP ) :: rVal
810		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
811		real(kind=dp) :: rfpot, mu_i, virial
812	+	real(kind=dp):: rCut
813		integer :: me_i, me_j, n_in_i, n_in_j
814		logical :: is_dp_i
815		integer :: neighborListSize
#	Line 383 | Line 817 | contains
817		integer :: localError
818		integer :: propPack_i, propPack_j
819		integer :: loopStart, loopEnd, loop
820	+	integer :: iHash
821	+	integer :: i1
822	+
823
387	–	real(kind=dp) :: listSkin = 1.0
388	–
824		!! initialize local variables
825	<
825	>
826		#ifdef IS_MPI
827		pot_local = 0.0_dp
828		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 397 | Line 832 | contains
832		#else
833		natoms = nlocal
834		#endif
835	<
835	>
836		call doReadyCheck(localError)
837		if ( localError .ne. 0 ) then
838		call handleError("do_force_loop", "Not Initialized")
#	Line 405 | Line 840 | contains
840		return
841		end if
842		call zero_work_arrays()
843	<
843	>
844		do_pot = do_pot_c
845		do_stress = do_stress_c
846	<
846	>
847		! Gather all information needed by all force loops:
848	<
848	>
849		#ifdef IS_MPI
850	<
850	>
851		call gather(q, q_Row, plan_atom_row_3d)
852		call gather(q, q_Col, plan_atom_col_3d)
853
854		call gather(q_group, q_group_Row, plan_group_row_3d)
855		call gather(q_group, q_group_Col, plan_group_col_3d)
856	<
857	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
858	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
859	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
860	<
856	>
857	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
858	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
859	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
860	>
861		call gather(A, A_Row, plan_atom_row_rotation)
862		call gather(A, A_Col, plan_atom_col_rotation)
863		endif
864	<
864	>
865		#endif
866	<
866	>
867		!! Begin force loop timing:
868		#ifdef PROFILE
869		call cpu_time(forceTimeInitial)
870		nloops = nloops + 1
871		#endif
872	<
872	>
873		loopEnd = PAIR_LOOP
874		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
875		loopStart = PREPAIR_LOOP
#	Line 448 | Line 883 | contains
883		! (but only on the first time through):
884		if (loop .eq. loopStart) then
885		#ifdef IS_MPI
886	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
887	<	update_nlist)
886	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
887	>	update_nlist)
888		#else
889	<	call checkNeighborList(nGroups, q_group, listSkin, &
890	<	update_nlist)
889	>	call checkNeighborList(nGroups, q_group, skinThickness, &
890	>	update_nlist)
891		#endif
892		endif
893	<
893	>
894		if (update_nlist) then
895		!! save current configuration and construct neighbor list
896		#ifdef IS_MPI
#	Line 466 | Line 901 | contains
901		neighborListSize = size(list)
902		nlist = 0
903		endif
904	<
904	>
905		istart = 1
906		#ifdef IS_MPI
907		iend = nGroupsInRow
#	Line 476 | Line 911 | contains
911		outer: do i = istart, iend
912
913		if (update_nlist) point(i) = nlist + 1
914	<
914	>
915		n_in_i = groupStartRow(i+1) - groupStartRow(i)
916	<
916	>
917		if (update_nlist) then
918		#ifdef IS_MPI
919		jstart = 1
#	Line 493 | Line 928 | contains
928		! make sure group i has neighbors
929		if (jstart .gt. jend) cycle outer
930		endif
931	<
931	>
932		do jnab = jstart, jend
933		if (update_nlist) then
934		j = jnab
#	Line 502 | Line 937 | contains
937		endif
938
939		#ifdef IS_MPI
940	+	me_j = atid_col(j)
941		call get_interatomic_vector(q_group_Row(:,i), &
942		q_group_Col(:,j), d_grp, rgrpsq)
943		#else
944	+	me_j = atid(j)
945		call get_interatomic_vector(q_group(:,i), &
946		q_group(:,j), d_grp, rgrpsq)
947	<	#endif
947	>	#endif
948
949	<	if (rgrpsq < rlistsq) then
949	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
950		if (update_nlist) then
951		nlist = nlist + 1
952	<
952	>
953		if (nlist > neighborListSize) then
954		#ifdef IS_MPI
955		call expandNeighborList(nGroupsInRow, listerror)
#	Line 526 | Line 963 | contains
963		end if
964		neighborListSize = size(list)
965		endif
966	<
966	>
967		list(nlist) = j
968		endif
969	+
970	+
971
972	<	if (loop .eq. PAIR_LOOP) then
973	<	vij = 0.0d0
974	<	fij(1:3) = 0.0d0
975	<	endif
976	<
977	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
978	<	in_switching_region)
540	<
541	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
542	<
543	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
972	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
973	>
974	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
975	>	if (loop .eq. PAIR_LOOP) then
976	>	vij = 0.0d0
977	>	fij(1:3) = 0.0d0
978	>	endif
979
980	<	atom1 = groupListRow(ia)
980	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
981	>	group_switch, in_switching_region)
982
983	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
983	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
984	>
985	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
986
987	<	atom2 = groupListCol(jb)
987	>	atom1 = groupListRow(ia)
988
989	<	if (skipThisPair(atom1, atom2)) cycle inner
990	<
991	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
992	<	d_atm(1:3) = d_grp(1:3)
993	<	ratmsq = rgrpsq
994	<	else
989	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
990	>
991	>	atom2 = groupListCol(jb)
992	>
993	>	if (skipThisPair(atom1, atom2))  cycle inner
994	>
995	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
996	>	d_atm(1:3) = d_grp(1:3)
997	>	ratmsq = rgrpsq
998	>	else
999		#ifdef IS_MPI
1000	<	call get_interatomic_vector(q_Row(:,atom1), &
1001	<	q_Col(:,atom2), d_atm, ratmsq)
1000	>	call get_interatomic_vector(q_Row(:,atom1), &
1001	>	q_Col(:,atom2), d_atm, ratmsq)
1002		#else
1003	<	call get_interatomic_vector(q(:,atom1), &
1004	<	q(:,atom2), d_atm, ratmsq)
1003	>	call get_interatomic_vector(q(:,atom1), &
1004	>	q(:,atom2), d_atm, ratmsq)
1005		#endif
1006	<	endif
1007	<
1008	<	if (loop .eq. PREPAIR_LOOP) then
1006	>	endif
1007	>
1008	>	if (loop .eq. PREPAIR_LOOP) then
1009		#ifdef IS_MPI
1010	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1011	<	rgrpsq, d_grp, do_pot, do_stress, &
1012	<	u_l, A, f, t, pot_local)
1010	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1011	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1012	>	eFrame, A, f, t, pot_local)
1013		#else
1014	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1015	<	rgrpsq, d_grp, do_pot, do_stress, &
1016	<	u_l, A, f, t, pot)
1014	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1015	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1016	>	eFrame, A, f, t, pot)
1017		#endif
1018	<	else
1018	>	else
1019		#ifdef IS_MPI
1020	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1021	<	do_pot, &
1022	<	u_l, A, f, t, pot_local, vpair, fpair)
1020	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1021	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1022	>	fpair, d_grp, rgrp, rCut)
1023		#else
1024	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1025	<	do_pot,  &
1026	<	u_l, A, f, t, pot, vpair, fpair)
1024	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1025	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1026	>	d_grp, rgrp, rCut)
1027		#endif
1028	+	vij = vij + vpair
1029	+	fij(1:3) = fij(1:3) + fpair(1:3)
1030	+	endif
1031	+	enddo inner
1032	+	enddo
1033
1034	<	vij = vij + vpair
1035	<	fij(1:3) = fij(1:3) + fpair(1:3)
1036	<	endif
1037	<	enddo inner
1038	<	enddo
1039	<
1040	<	if (loop .eq. PAIR_LOOP) then
1041	<	if (in_switching_region) then
1042	<	swderiv = vij*dswdr/rgrp
1043	<	fij(1) = fij(1) + swderiv*d_grp(1)
597	<	fij(2) = fij(2) + swderiv*d_grp(2)
598	<	fij(3) = fij(3) + swderiv*d_grp(3)
599	<
600	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
601	<	atom1=groupListRow(ia)
602	<	mf = mfactRow(atom1)
1034	>	if (loop .eq. PAIR_LOOP) then
1035	>	if (in_switching_region) then
1036	>	swderiv = vij*dswdr/rgrp
1037	>	fij(1) = fij(1) + swderiv*d_grp(1)
1038	>	fij(2) = fij(2) + swderiv*d_grp(2)
1039	>	fij(3) = fij(3) + swderiv*d_grp(3)
1040	>
1041	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1042	>	atom1=groupListRow(ia)
1043	>	mf = mfactRow(atom1)
1044		#ifdef IS_MPI
1045	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1046	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1047	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1045	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1046	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1047	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1048		#else
1049	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1050	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1051	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1049	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1050	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1051	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1052		#endif
1053	<	enddo
1054	<
1055	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1056	<	atom2=groupListCol(jb)
1057	<	mf = mfactCol(atom2)
1053	>	enddo
1054	>
1055	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1056	>	atom2=groupListCol(jb)
1057	>	mf = mfactCol(atom2)
1058		#ifdef IS_MPI
1059	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1060	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1061	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1059	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1060	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1061	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1062		#else
1063	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1064	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1065	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1063	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1064	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1065	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1066		#endif
1067	<	enddo
1067	>	enddo
1068	>	endif
1069	>
1070	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1071		endif
628	–
629	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1072		endif
1073	<	end if
1073	>	endif
1074		enddo
1075	+
1076		enddo outer
1077	<
1077	>
1078		if (update_nlist) then
1079		#ifdef IS_MPI
1080		point(nGroupsInRow + 1) = nlist + 1
#	Line 645 | Line 1088 | contains
1088		update_nlist = .false.
1089		endif
1090		endif
1091	<
1091	>
1092		if (loop .eq. PREPAIR_LOOP) then
1093		call do_preforce(nlocal, pot)
1094		endif
1095	<
1095	>
1096		enddo
1097	<
1097	>
1098		!! Do timing
1099		#ifdef PROFILE
1100		call cpu_time(forceTimeFinal)
1101		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1102		#endif
1103	<
1103	>
1104		#ifdef IS_MPI
1105		!!distribute forces
1106	<
1106	>
1107		f_temp = 0.0_dp
1108		call scatter(f_Row,f_temp,plan_atom_row_3d)
1109		do i = 1,nlocal
1110		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1111		end do
1112	<
1112	>
1113		f_temp = 0.0_dp
1114		call scatter(f_Col,f_temp,plan_atom_col_3d)
1115		do i = 1,nlocal
1116		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1117		end do
1118	<
1119	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
1118	>
1119	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1120		t_temp = 0.0_dp
1121		call scatter(t_Row,t_temp,plan_atom_row_3d)
1122		do i = 1,nlocal
#	Line 681 | Line 1124 | contains
1124		end do
1125		t_temp = 0.0_dp
1126		call scatter(t_Col,t_temp,plan_atom_col_3d)
1127	<
1127	>
1128		do i = 1,nlocal
1129		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1130		end do
1131		endif
1132	<
1132	>
1133		if (do_pot) then
1134		! scatter/gather pot_row into the members of my column
1135	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1136	<
1135	>	do i = 1,LR_POT_TYPES
1136	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1137	>	end do
1138		! scatter/gather pot_local into all other procs
1139		! add resultant to get total pot
1140		do i = 1, nlocal
1141	<	pot_local = pot_local + pot_Temp(i)
1141	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1142	>	+ pot_Temp(1:LR_POT_TYPES,i)
1143		enddo
1144	<
1144	>
1145		pot_Temp = 0.0_DP
1146	<
1147	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1146	>	do i = 1,LR_POT_TYPES
1147	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1148	>	end do
1149		do i = 1, nlocal
1150	<	pot_local = pot_local + pot_Temp(i)
1150	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1151	>	+ pot_Temp(1:LR_POT_TYPES,i)
1152		enddo
1153	<
1153	>
1154		endif
1155		#endif
1156	<
1157	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1158	<
712	<	if (FF_uses_RF .and. SIM_uses_RF) then
1156	>
1157	>	if (SIM_requires_postpair_calc) then
1158	>	do i = 1, nlocal
1159
1160	<	#ifdef IS_MPI
1161	<	call scatter(rf_Row,rf,plan_atom_row_3d)
716	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
717	<	do i = 1,nlocal
718	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
719	<	end do
720	<	#endif
1160	>	! we loop only over the local atoms, so we don't need row and column
1161	>	! lookups for the types
1162
1163	<	do i = 1, nLocal
1164	<
1165	<	rfpot = 0.0_DP
1163	>	me_i = atid(i)
1164	>
1165	>	! is the atom electrostatic?  See if it would have an
1166	>	! electrostatic interaction with itself
1167	>	iHash = InteractionHash(me_i,me_i)
1168	>
1169	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1170		#ifdef IS_MPI
1171	<	me_i = atid_row(i)
1171	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1172	>	t, do_pot)
1173		#else
1174	<	me_i = atid(i)
1174	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1175	>	t, do_pot)
1176		#endif
1177	+	endif
1178	+
1179	+
1180	+	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1181
1182	<	if (PropertyMap(me_i)%is_DP) then
1182	>	! loop over the excludes to accumulate RF stuff we've
1183	>	! left out of the normal pair loop
1184	>
1185	>	do i1 = 1, nSkipsForAtom(i)
1186	>	j = skipsForAtom(i, i1)
1187
1188	<	mu_i = PropertyMap(me_i)%dipole_moment
1189	<
1190	<	!! The reaction field needs to include a self contribution
1191	<	!! to the field:
1192	<	call accumulate_self_rf(i, mu_i, u_l)
1193	<	!! Get the reaction field contribution to the
1194	<	!! potential and torques:
740	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1188	>	! prevent overcounting of the skips
1189	>	if (i.lt.j) then
1190	>	call get_interatomic_vector(q(:,i), &
1191	>	q(:,j), d_atm, ratmsq)
1192	>	rVal = dsqrt(ratmsq)
1193	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1194	>	in_switching_region)
1195		#ifdef IS_MPI
1196	<	pot_local = pot_local + rfpot
1196	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1197	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1198		#else
1199	<	pot = pot + rfpot
1200	<
1199	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1200	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1201		#endif
1202	<	endif
1203	<	enddo
1204	<	endif
1202	>	endif
1203	>	enddo
1204	>	endif
1205	>	enddo
1206		endif
1207
752	–
1208		#ifdef IS_MPI
1209
1210		if (do_pot) then
1211	<	pot = pot + pot_local
1212	<	!! we assume the c code will do the allreduce to get the total potential
758	<	!! we could do it right here if we needed to...
1211	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1212	>	mpi_comm_world,mpi_err)
1213		endif
1214
1215		if (do_stress) then
#	Line 773 | Line 1227 | contains
1227		endif
1228
1229		#endif
1230	<
1230	>
1231		end subroutine do_force_loop
1232	<
1232	>
1233		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1234	<	u_l, A, f, t, pot, vpair, fpair)
1234	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1235
1236	<	real( kind = dp ) :: pot, vpair, sw
1236	>	real( kind = dp ) :: vpair, sw
1237	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1238		real( kind = dp ), dimension(3) :: fpair
1239		real( kind = dp ), dimension(nLocal)   :: mfact
1240	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1240	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1241		real( kind = dp ), dimension(9,nLocal) :: A
1242		real( kind = dp ), dimension(3,nLocal) :: f
1243		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 790 | Line 1245 | contains
1245		logical, intent(inout) :: do_pot
1246		integer, intent(in) :: i, j
1247		real ( kind = dp ), intent(inout) :: rijsq
1248	<	real ( kind = dp )                :: r
1248	>	real ( kind = dp ), intent(inout) :: r_grp
1249		real ( kind = dp ), intent(inout) :: d(3)
1250	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1251	+	real ( kind = dp ), intent(inout) :: rCut
1252	+	real ( kind = dp ) :: r
1253		integer :: me_i, me_j
1254
1255	+	integer :: iHash
1256	+
1257		r = sqrt(rijsq)
1258		vpair = 0.0d0
1259		fpair(1:3) = 0.0d0
#	Line 805 | Line 1265 | contains
1265		me_i = atid(i)
1266		me_j = atid(j)
1267		#endif
1268	+
1269	+	iHash = InteractionHash(me_i, me_j)
1270
1271	<	if (FF_uses_LJ .and. SIM_uses_LJ) then
1272	<
1273	<	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
812	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
813	<	endif
814	<
1271	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1272	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1273	>	pot(VDW_POT), f, do_pot)
1274		endif
1275
1276	<	if (FF_uses_charges .and. SIM_uses_charges) then
1277	<
1278	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
820	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
821	<	endif
822	<
1276	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1277	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1278	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1279		endif
1280
1281	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1282	<
1283	<	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
1284	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
1285	<	do_pot)
1286	<	if (FF_uses_RF .and. SIM_uses_RF) then
1287	<	call accumulate_rf(i, j, r, u_l, sw)
1288	<	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
1289	<	endif
1290	<	endif
1281	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1282	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1283	>	pot(HB_POT), A, f, t, do_pot)
1284	>	endif
1285	>
1286	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1287	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1288	>	pot(HB_POT), A, f, t, do_pot)
1289	>	endif
1290	>
1291	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1292	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1293	>	pot(VDW_POT), A, f, t, do_pot)
1294	>	endif
1295	>
1296	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1297	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1298	>	pot(VDW_POT), A, f, t, do_pot)
1299	>	endif
1300	>
1301	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1302	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1303	>	pot(METALLIC_POT), f, do_pot)
1304	>	endif
1305	>
1306	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1307	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1308	>	pot(VDW_POT), A, f, t, do_pot)
1309	>	endif
1310	>
1311	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1312	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1313	>	pot(VDW_POT), A, f, t, do_pot)
1314	>	endif
1315
1316	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1317	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1318	+	pot(METALLIC_POT), f, do_pot)
1319		endif
1320
1321	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1321	>
1322	>
1323	>	end subroutine do_pair
1324
1325	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1326	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
842	<	do_pot)
843	<	endif
1325	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1326	>	do_pot, do_stress, eFrame, A, f, t, pot)
1327
1328	<	endif
1328	>	real( kind = dp ) :: sw
1329	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1330	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1331	>	real (kind=dp), dimension(9,nLocal) :: A
1332	>	real (kind=dp), dimension(3,nLocal) :: f
1333	>	real (kind=dp), dimension(3,nLocal) :: t
1334
1335	+	logical, intent(inout) :: do_pot, do_stress
1336	+	integer, intent(in) :: i, j
1337	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1338	+	real ( kind = dp )                :: r, rc
1339	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1340
1341	<	if (FF_uses_GB .and. SIM_uses_GB) then
849	<
850	<	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
851	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
852	<	do_pot)
853	<	endif
1341	>	integer :: me_i, me_j, iHash
1342
1343	+	r = sqrt(rijsq)
1344	+
1345	+	#ifdef IS_MPI
1346	+	me_i = atid_row(i)
1347	+	me_j = atid_col(j)
1348	+	#else
1349	+	me_i = atid(i)
1350	+	me_j = atid(j)
1351	+	#endif
1352	+
1353	+	iHash = InteractionHash(me_i, me_j)
1354	+
1355	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1356	+	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1357		endif
1358	<
1359	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1360	<
859	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
860	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
861	<	do_pot)
862	<	endif
863	<
1358	>
1359	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1360	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1361		endif
1362
1363	<	end subroutine do_pair
1363	>	end subroutine do_prepair
1364
868	–	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
869	–	do_pot, do_stress, u_l, A, f, t, pot)
1365
1366	<	real( kind = dp ) :: pot, sw
1367	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1368	<	real (kind=dp), dimension(9,nLocal) :: A
874	<	real (kind=dp), dimension(3,nLocal) :: f
875	<	real (kind=dp), dimension(3,nLocal) :: t
876	<
877	<	logical, intent(inout) :: do_pot, do_stress
878	<	integer, intent(in) :: i, j
879	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
880	<	real ( kind = dp )                :: r, rc
881	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
882	<
883	<	logical :: is_EAM_i, is_EAM_j
884	<
885	<	integer :: me_i, me_j
886	<
1366	>	subroutine do_preforce(nlocal,pot)
1367	>	integer :: nlocal
1368	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1369
1370	<	r = sqrt(rijsq)
1371	<	if (SIM_uses_molecular_cutoffs) then
890	<	rc = sqrt(rcijsq)
891	<	else
892	<	rc = r
1370	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1371	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1372		endif
1373	<
1373	>	if (FF_uses_SC .and. SIM_uses_SC) then
1374	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1375	>	endif
1376
1377	<	#ifdef IS_MPI
1378	<	me_i = atid_row(i)
1379	<	me_j = atid_col(j)
1380	<	#else
1381	<	me_i = atid(i)
1382	<	me_j = atid(j)
1383	<	#endif
1384	<
1385	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1386	<
1387	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1388	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1389	<
1390	<	endif
1391	<
1392	<	end subroutine do_prepair
1393	<
1394	<
1395	<	subroutine do_preforce(nlocal,pot)
1396	<	integer :: nlocal
1397	<	real( kind = dp ) :: pot
1398	<
1399	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1400	<	call calc_EAM_preforce_Frho(nlocal,pot)
1401	<	endif
1402	<
1403	<
1404	<	end subroutine do_preforce
1405	<
1406	<
1407	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1408	<
1409	<	real (kind = dp), dimension(3) :: q_i
1410	<	real (kind = dp), dimension(3) :: q_j
1411	<	real ( kind = dp ), intent(out) :: r_sq
1412	<	real( kind = dp ) :: d(3), scaled(3)
1413	<	integer i
1414	<
1415	<	d(1:3) = q_j(1:3) - q_i(1:3)
1416	<
1417	<	! Wrap back into periodic box if necessary
1418	<	if ( SIM_uses_PBC ) then
1419	<
1420	<	if( .not.boxIsOrthorhombic ) then
1421	<	! calc the scaled coordinates.
1422	<
1423	<	scaled = matmul(HmatInv, d)
1424	<
1425	<	! wrap the scaled coordinates
1426	<
1427	<	scaled = scaled  - anint(scaled)
1428	<
1429	<
1430	<	! calc the wrapped real coordinates from the wrapped scaled
1431	<	! coordinates
1432	<
1433	<	d = matmul(Hmat,scaled)
1434	<
1435	<	else
1436	<	! calc the scaled coordinates.
1437	<
1438	<	do i = 1, 3
1439	<	scaled(i) = d(i) * HmatInv(i,i)
1440	<
1441	<	! wrap the scaled coordinates
1442	<
1443	<	scaled(i) = scaled(i) - anint(scaled(i))
963	<
964	<	! calc the wrapped real coordinates from the wrapped scaled
965	<	! coordinates
966	<
967	<	d(i) = scaled(i)*Hmat(i,i)
968	<	enddo
969	<	endif
970	<
971	<	endif
972	<
973	<	r_sq = dot_product(d,d)
974	<
975	<	end subroutine get_interatomic_vector
976	<
977	<	subroutine zero_work_arrays()
978	<
979	<	#ifdef IS_MPI
980	<
981	<	q_Row = 0.0_dp
982	<	q_Col = 0.0_dp
1377	>
1378	>	end subroutine do_preforce
1379	>
1380	>
1381	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1382	>
1383	>	real (kind = dp), dimension(3) :: q_i
1384	>	real (kind = dp), dimension(3) :: q_j
1385	>	real ( kind = dp ), intent(out) :: r_sq
1386	>	real( kind = dp ) :: d(3), scaled(3)
1387	>	integer i
1388	>
1389	>	d(1:3) = q_j(1:3) - q_i(1:3)
1390	>
1391	>	! Wrap back into periodic box if necessary
1392	>	if ( SIM_uses_PBC ) then
1393	>
1394	>	if( .not.boxIsOrthorhombic ) then
1395	>	! calc the scaled coordinates.
1396	>
1397	>	scaled = matmul(HmatInv, d)
1398	>
1399	>	! wrap the scaled coordinates
1400	>
1401	>	scaled = scaled  - anint(scaled)
1402	>
1403	>
1404	>	! calc the wrapped real coordinates from the wrapped scaled
1405	>	! coordinates
1406	>
1407	>	d = matmul(Hmat,scaled)
1408	>
1409	>	else
1410	>	! calc the scaled coordinates.
1411	>
1412	>	do i = 1, 3
1413	>	scaled(i) = d(i) * HmatInv(i,i)
1414	>
1415	>	! wrap the scaled coordinates
1416	>
1417	>	scaled(i) = scaled(i) - anint(scaled(i))
1418	>
1419	>	! calc the wrapped real coordinates from the wrapped scaled
1420	>	! coordinates
1421	>
1422	>	d(i) = scaled(i)*Hmat(i,i)
1423	>	enddo
1424	>	endif
1425	>
1426	>	endif
1427	>
1428	>	r_sq = dot_product(d,d)
1429	>
1430	>	end subroutine get_interatomic_vector
1431	>
1432	>	subroutine zero_work_arrays()
1433	>
1434	>	#ifdef IS_MPI
1435	>
1436	>	q_Row = 0.0_dp
1437	>	q_Col = 0.0_dp
1438	>
1439	>	q_group_Row = 0.0_dp
1440	>	q_group_Col = 0.0_dp
1441	>
1442	>	eFrame_Row = 0.0_dp
1443	>	eFrame_Col = 0.0_dp
1444
1445	<	q_group_Row = 0.0_dp
1446	<	q_group_Col = 0.0_dp
1447	<
1448	<	u_l_Row = 0.0_dp
1449	<	u_l_Col = 0.0_dp
1450	<
1451	<	A_Row = 0.0_dp
1452	<	A_Col = 0.0_dp
1453	<
1454	<	f_Row = 0.0_dp
1455	<	f_Col = 0.0_dp
1456	<	f_Temp = 0.0_dp
1457	<
1458	<	t_Row = 0.0_dp
1459	<	t_Col = 0.0_dp
999	<	t_Temp = 0.0_dp
1000	<
1001	<	pot_Row = 0.0_dp
1002	<	pot_Col = 0.0_dp
1003	<	pot_Temp = 0.0_dp
1004	<
1005	<	rf_Row = 0.0_dp
1006	<	rf_Col = 0.0_dp
1007	<	rf_Temp = 0.0_dp
1008	<
1445	>	A_Row = 0.0_dp
1446	>	A_Col = 0.0_dp
1447	>
1448	>	f_Row = 0.0_dp
1449	>	f_Col = 0.0_dp
1450	>	f_Temp = 0.0_dp
1451	>
1452	>	t_Row = 0.0_dp
1453	>	t_Col = 0.0_dp
1454	>	t_Temp = 0.0_dp
1455	>
1456	>	pot_Row = 0.0_dp
1457	>	pot_Col = 0.0_dp
1458	>	pot_Temp = 0.0_dp
1459	>
1460		#endif
1461	<
1462	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1463	<	call clean_EAM()
1464	<	endif
1465	<
1466	<	rf = 0.0_dp
1467	<	tau_Temp = 0.0_dp
1468	<	virial_Temp = 0.0_dp
1469	<	end subroutine zero_work_arrays
1470	<
1471	<	function skipThisPair(atom1, atom2) result(skip_it)
1472	<	integer, intent(in) :: atom1
1473	<	integer, intent(in), optional :: atom2
1474	<	logical :: skip_it
1475	<	integer :: unique_id_1, unique_id_2
1476	<	integer :: me_i,me_j
1477	<	integer :: i
1478	<
1479	<	skip_it = .false.
1480	<
1481	<	!! there are a number of reasons to skip a pair or a particle
1482	<	!! mostly we do this to exclude atoms who are involved in short
1483	<	!! range interactions (bonds, bends, torsions), but we also need
1484	<	!! to exclude some overcounted interactions that result from
1485	<	!! the parallel decomposition
1035	<
1461	>
1462	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1463	>	call clean_EAM()
1464	>	endif
1465	>
1466	>	tau_Temp = 0.0_dp
1467	>	virial_Temp = 0.0_dp
1468	>	end subroutine zero_work_arrays
1469	>
1470	>	function skipThisPair(atom1, atom2) result(skip_it)
1471	>	integer, intent(in) :: atom1
1472	>	integer, intent(in), optional :: atom2
1473	>	logical :: skip_it
1474	>	integer :: unique_id_1, unique_id_2
1475	>	integer :: me_i,me_j
1476	>	integer :: i
1477	>
1478	>	skip_it = .false.
1479	>
1480	>	!! there are a number of reasons to skip a pair or a particle
1481	>	!! mostly we do this to exclude atoms who are involved in short
1482	>	!! range interactions (bonds, bends, torsions), but we also need
1483	>	!! to exclude some overcounted interactions that result from
1484	>	!! the parallel decomposition
1485	>
1486		#ifdef IS_MPI
1487	<	!! in MPI, we have to look up the unique IDs for each atom
1488	<	unique_id_1 = AtomRowToGlobal(atom1)
1487	>	!! in MPI, we have to look up the unique IDs for each atom
1488	>	unique_id_1 = AtomRowToGlobal(atom1)
1489		#else
1490	<	!! in the normal loop, the atom numbers are unique
1491	<	unique_id_1 = atom1
1490	>	!! in the normal loop, the atom numbers are unique
1491	>	unique_id_1 = atom1
1492		#endif
1493	<
1494	<	!! We were called with only one atom, so just check the global exclude
1495	<	!! list for this atom
1496	<	if (.not. present(atom2)) then
1497	<	do i = 1, nExcludes_global
1498	<	if (excludesGlobal(i) == unique_id_1) then
1499	<	skip_it = .true.
1500	<	return
1501	<	end if
1502	<	end do
1503	<	return
1504	<	end if
1505	<
1493	>
1494	>	!! We were called with only one atom, so just check the global exclude
1495	>	!! list for this atom
1496	>	if (.not. present(atom2)) then
1497	>	do i = 1, nExcludes_global
1498	>	if (excludesGlobal(i) == unique_id_1) then
1499	>	skip_it = .true.
1500	>	return
1501	>	end if
1502	>	end do
1503	>	return
1504	>	end if
1505	>
1506		#ifdef IS_MPI
1507	<	unique_id_2 = AtomColToGlobal(atom2)
1507	>	unique_id_2 = AtomColToGlobal(atom2)
1508		#else
1509	<	unique_id_2 = atom2
1509	>	unique_id_2 = atom2
1510		#endif
1511	<
1511	>
1512		#ifdef IS_MPI
1513	<	!! this situation should only arise in MPI simulations
1514	<	if (unique_id_1 == unique_id_2) then
1515	<	skip_it = .true.
1516	<	return
1517	<	end if
1518	<
1519	<	!! this prevents us from doing the pair on multiple processors
1520	<	if (unique_id_1 < unique_id_2) then
1521	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1522	<	skip_it = .true.
1523	<	return
1524	<	endif
1525	<	else
1526	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1527	<	skip_it = .true.
1528	<	return
1529	<	endif
1530	<	endif
1513	>	!! this situation should only arise in MPI simulations
1514	>	if (unique_id_1 == unique_id_2) then
1515	>	skip_it = .true.
1516	>	return
1517	>	end if
1518	>
1519	>	!! this prevents us from doing the pair on multiple processors
1520	>	if (unique_id_1 < unique_id_2) then
1521	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1522	>	skip_it = .true.
1523	>	return
1524	>	endif
1525	>	else
1526	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1527	>	skip_it = .true.
1528	>	return
1529	>	endif
1530	>	endif
1531		#endif
1532	<
1533	<	!! the rest of these situations can happen in all simulations:
1534	<	do i = 1, nExcludes_global
1535	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1536	<	(excludesGlobal(i) == unique_id_2)) then
1537	<	skip_it = .true.
1538	<	return
1539	<	endif
1540	<	enddo
1541	<
1542	<	do i = 1, nSkipsForAtom(atom1)
1543	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1544	<	skip_it = .true.
1545	<	return
1546	<	endif
1547	<	end do
1548	<
1549	<	return
1550	<	end function skipThisPair
1551	<
1552	<	function FF_UsesDirectionalAtoms() result(doesit)
1553	<	logical :: doesit
1554	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1555	<	FF_uses_GB .or. FF_uses_RF
1556	<	end function FF_UsesDirectionalAtoms
1557	<
1558	<	function FF_RequiresPrepairCalc() result(doesit)
1559	<	logical :: doesit
1560	<	doesit = FF_uses_EAM
1561	<	end function FF_RequiresPrepairCalc
1562	<
1113	<	function FF_RequiresPostpairCalc() result(doesit)
1114	<	logical :: doesit
1115	<	doesit = FF_uses_RF
1116	<	end function FF_RequiresPostpairCalc
1117	<
1532	>
1533	>	!! the rest of these situations can happen in all simulations:
1534	>	do i = 1, nExcludes_global
1535	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1536	>	(excludesGlobal(i) == unique_id_2)) then
1537	>	skip_it = .true.
1538	>	return
1539	>	endif
1540	>	enddo
1541	>
1542	>	do i = 1, nSkipsForAtom(atom1)
1543	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1544	>	skip_it = .true.
1545	>	return
1546	>	endif
1547	>	end do
1548	>
1549	>	return
1550	>	end function skipThisPair
1551	>
1552	>	function FF_UsesDirectionalAtoms() result(doesit)
1553	>	logical :: doesit
1554	>	doesit = FF_uses_DirectionalAtoms
1555	>	end function FF_UsesDirectionalAtoms
1556	>
1557	>	function FF_RequiresPrepairCalc() result(doesit)
1558	>	logical :: doesit
1559	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1560	>	.or. FF_uses_MEAM
1561	>	end function FF_RequiresPrepairCalc
1562	>
1563		#ifdef PROFILE
1564	<	function getforcetime() result(totalforcetime)
1565	<	real(kind=dp) :: totalforcetime
1566	<	totalforcetime = forcetime
1567	<	end function getforcetime
1564	>	function getforcetime() result(totalforcetime)
1565	>	real(kind=dp) :: totalforcetime
1566	>	totalforcetime = forcetime
1567	>	end function getforcetime
1568		#endif
1124	–
1125	–	!! This cleans componets of force arrays belonging only to fortran
1569
1570	<	subroutine add_stress_tensor(dpair, fpair)
1128	<
1129	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1130	<
1131	<	! because the d vector is the rj - ri vector, and
1132	<	! because fx, fy, fz are the force on atom i, we need a
1133	<	! negative sign here:
1134	<
1135	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1136	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1137	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1138	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1139	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1140	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1141	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1142	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1143	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1144	<
1145	<	virial_Temp = virial_Temp + &
1146	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1147	<
1148	<	end subroutine add_stress_tensor
1149	<
1150	<	end module doForces
1570	>	!! This cleans componets of force arrays belonging only to fortran
1571
1572	<	!! Interfaces for C programs to module....
1572	>	subroutine add_stress_tensor(dpair, fpair)
1573
1574	<	subroutine initFortranFF(use_RF_c, thisStat)
1155	<	use doForces, ONLY: init_FF
1156	<	logical, intent(in) :: use_RF_c
1574	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1575
1576	<	integer, intent(out) :: thisStat
1577	<	call init_FF(use_RF_c, thisStat)
1576	>	! because the d vector is the rj - ri vector, and
1577	>	! because fx, fy, fz are the force on atom i, we need a
1578	>	! negative sign here:
1579
1580	<	end subroutine initFortranFF
1580	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1581	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1582	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1583	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1584	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1585	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1586	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1587	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1588	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1589
1590	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1591	<	do_pot_c, do_stress_c, error)
1165	<
1166	<	use definitions, ONLY: dp
1167	<	use simulation
1168	<	use doForces, ONLY: do_force_loop
1169	<	!! Position array provided by C, dimensioned by getNlocal
1170	<	real ( kind = dp ), dimension(3, nLocal) :: q
1171	<	!! molecular center-of-mass position array
1172	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1173	<	!! Rotation Matrix for each long range particle in simulation.
1174	<	real( kind = dp), dimension(9, nLocal) :: A
1175	<	!! Unit vectors for dipoles (lab frame)
1176	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1177	<	!! Force array provided by C, dimensioned by getNlocal
1178	<	real ( kind = dp ), dimension(3,nLocal) :: f
1179	<	!! Torsion array provided by C, dimensioned by getNlocal
1180	<	real( kind = dp ), dimension(3,nLocal) :: t
1590	>	virial_Temp = virial_Temp + &
1591	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1592
1593	<	!! Stress Tensor
1594	<	real( kind = dp), dimension(9) :: tau
1595	<	real ( kind = dp ) :: pot
1185	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1186	<	integer :: error
1187	<
1188	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1189	<	do_pot_c, do_stress_c, error)
1190	<
1191	<	end subroutine doForceloop
1593	>	end subroutine add_stress_tensor
1594	>
1595	>	end module doForces

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