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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1706 by gezelter, Thu Nov 4 16:20:28 2004 UTC vs.
Revision 2512 by gezelter, Thu Dec 15 21:43:16 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 1.7 2004-11-04 16:20:28 gezelter Exp $, $Date: 2004-11-04 16:20:28 $, $Name: not supported by cvs2svn $, $Revision: 1.7 $
48	>	!! @version $Id: doForces.F90,v 1.71 2005-12-15 21:43:16 gezelter Exp $, $Date: 2005-12-15 21:43:16 $, $Name: not supported by cvs2svn $, $Revision: 1.71 $
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
252	>	if (i_is_SC .and. j_is_SC) then
253	>	iHash = ior(iHash, SC_PAIR)
254	>	endif
255	>
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	>	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	>
264	>
265	>	InteractionHash(i,j) = iHash
266	>	InteractionHash(j,i) = iHash
267	>
268	>	end do
269	>
270		end do
271
272	<	havePropertyMap = .true.
272	>	haveInteractionHash = .true.
273	>	end subroutine createInteractionHash
274
275	<	end subroutine createPropertyMap
275	>	subroutine createGtypeCutoffMap()
276
277	<	subroutine setSimVariables()
278	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
279	<	SIM_uses_LennardJones = SimUsesLennardJones()
280	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
281	<	SIM_uses_Charges = SimUsesCharges()
282	<	SIM_uses_Dipoles = SimUsesDipoles()
283	<	SIM_uses_Sticky = SimUsesSticky()
284	<	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()
277	>	logical :: i_is_LJ
278	>	logical :: i_is_Elect
279	>	logical :: i_is_Sticky
280	>	logical :: i_is_StickyP
281	>	logical :: i_is_GB
282	>	logical :: i_is_EAM
283	>	logical :: i_is_Shape
284	>	logical :: GtypeFound
285
286	<	haveSIMvariables = .true.
286	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
287	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
288	>	integer :: nGroupsInRow
289	>	integer :: nGroupsInCol
290	>	integer :: nGroupTypesRow,nGroupTypesCol
291	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
292	>	real(kind=dp) :: biggestAtypeCutoff
293
294	<	return
295	<	end subroutine setSimVariables
294	>	if (.not. haveInteractionHash) then
295	>	call createInteractionHash()
296	>	endif
297	>	#ifdef IS_MPI
298	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
299	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
300	>	#endif
301	>	nAtypes = getSize(atypes)
302	>	! Set all of the initial cutoffs to zero.
303	>	atypeMaxCutoff = 0.0_dp
304	>	do i = 1, nAtypes
305	>	if (SimHasAtype(i)) then
306	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
307	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
308	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
309	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
310	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
311	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
312	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
313	>
314	>
315	>	if (haveDefaultCutoffs) then
316	>	atypeMaxCutoff(i) = defaultRcut
317	>	else
318	>	if (i_is_LJ) then
319	>	thisRcut = getSigma(i) * 2.5_dp
320	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	>	endif
322	>	if (i_is_Elect) then
323	>	thisRcut = defaultRcut
324	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	>	endif
326	>	if (i_is_Sticky) then
327	>	thisRcut = getStickyCut(i)
328	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	>	endif
330	>	if (i_is_StickyP) then
331	>	thisRcut = getStickyPowerCut(i)
332	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	>	endif
334	>	if (i_is_GB) then
335	>	thisRcut = getGayBerneCut(i)
336	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	>	endif
338	>	if (i_is_EAM) then
339	>	thisRcut = getEAMCut(i)
340	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
341	>	endif
342	>	if (i_is_Shape) then
343	>	thisRcut = getShapeCut(i)
344	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
345	>	endif
346	>	endif
347	>
348	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
349	>	biggestAtypeCutoff = atypeMaxCutoff(i)
350	>	endif
351
352	<	subroutine doReadyCheck(error)
353	<	integer, intent(out) :: error
352	>	endif
353	>	enddo
354	>
355	>	istart = 1
356	>	jstart = 1
357	>	#ifdef IS_MPI
358	>	iend = nGroupsInRow
359	>	jend = nGroupsInCol
360	>	#else
361	>	iend = nGroups
362	>	jend = nGroups
363	>	#endif
364	>
365	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
366	>	if(.not.allocated(groupToGtypeRow)) then
367	>	!  allocate(groupToGtype(iend))
368	>	allocate(groupToGtypeRow(iend))
369	>	else
370	>	deallocate(groupToGtypeRow)
371	>	allocate(groupToGtypeRow(iend))
372	>	endif
373	>	if(.not.allocated(groupMaxCutoffRow)) then
374	>	allocate(groupMaxCutoffRow(iend))
375	>	else
376	>	deallocate(groupMaxCutoffRow)
377	>	allocate(groupMaxCutoffRow(iend))
378	>	end if
379
380	<	integer :: myStatus
380	>	if(.not.allocated(gtypeMaxCutoffRow)) then
381	>	allocate(gtypeMaxCutoffRow(iend))
382	>	else
383	>	deallocate(gtypeMaxCutoffRow)
384	>	allocate(gtypeMaxCutoffRow(iend))
385	>	endif
386
387	<	error = 0
387	>
388	>	#ifdef IS_MPI
389	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
390	>	if(.not.associated(groupToGtypeCol)) then
391	>	allocate(groupToGtypeCol(jend))
392	>	else
393	>	deallocate(groupToGtypeCol)
394	>	allocate(groupToGtypeCol(jend))
395	>	end if
396	>
397	>	if(.not.associated(groupToGtypeCol)) then
398	>	allocate(groupToGtypeCol(jend))
399	>	else
400	>	deallocate(groupToGtypeCol)
401	>	allocate(groupToGtypeCol(jend))
402	>	end if
403	>	if(.not.associated(gtypeMaxCutoffCol)) then
404	>	allocate(gtypeMaxCutoffCol(jend))
405	>	else
406	>	deallocate(gtypeMaxCutoffCol)
407	>	allocate(gtypeMaxCutoffCol(jend))
408	>	end if
409	>
410	>	groupMaxCutoffCol = 0.0_dp
411	>	gtypeMaxCutoffCol = 0.0_dp
412	>
413	>	#endif
414	>	groupMaxCutoffRow = 0.0_dp
415	>	gtypeMaxCutoffRow = 0.0_dp
416	>
417	>
418	>	!! first we do a single loop over the cutoff groups to find the
419	>	!! largest cutoff for any atypes present in this group.  We also
420	>	!! create gtypes at this point.
421
422	<	if (.not. havePropertyMap) then
422	>	tol = 1.0d-6
423	>	nGroupTypesRow = 0
424
425	<	myStatus = 0
425	>	do i = istart, iend
426	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
427	>	groupMaxCutoffRow(i) = 0.0_dp
428	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
429	>	atom1 = groupListRow(ia)
430	>	#ifdef IS_MPI
431	>	me_i = atid_row(atom1)
432	>	#else
433	>	me_i = atid(atom1)
434	>	#endif
435	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
436	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
437	>	endif
438	>	enddo
439	>	if (nGroupTypesRow.eq.0) then
440	>	nGroupTypesRow = nGroupTypesRow + 1
441	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
442	>	groupToGtypeRow(i) = nGroupTypesRow
443	>	else
444	>	GtypeFound = .false.
445	>	do g = 1, nGroupTypesRow
446	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
447	>	groupToGtypeRow(i) = g
448	>	GtypeFound = .true.
449	>	endif
450	>	enddo
451	>	if (.not.GtypeFound) then
452	>	nGroupTypesRow = nGroupTypesRow + 1
453	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
454	>	groupToGtypeRow(i) = nGroupTypesRow
455	>	endif
456	>	endif
457	>	enddo
458
459	<	call createPropertyMap(myStatus)
459	>	#ifdef IS_MPI
460	>	do j = jstart, jend
461	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
462	>	groupMaxCutoffCol(j) = 0.0_dp
463	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
464	>	atom1 = groupListCol(ja)
465
466	<	if (myStatus .ne. 0) then
467	<	write(default_error, *) 'createPropertyMap failed in doForces!'
468	<	error = -1
469	<	return
466	>	me_j = atid_col(atom1)
467	>
468	>	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
469	>	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
470	>	endif
471	>	enddo
472	>
473	>	if (nGroupTypesCol.eq.0) then
474	>	nGroupTypesCol = nGroupTypesCol + 1
475	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
476	>	groupToGtypeCol(j) = nGroupTypesCol
477	>	else
478	>	GtypeFound = .false.
479	>	do g = 1, nGroupTypesCol
480	>	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
481	>	groupToGtypeCol(j) = g
482	>	GtypeFound = .true.
483	>	endif
484	>	enddo
485	>	if (.not.GtypeFound) then
486	>	nGroupTypesCol = nGroupTypesCol + 1
487	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
488	>	groupToGtypeCol(j) = nGroupTypesCol
489	>	endif
490		endif
491	+	enddo
492	+
493	+	#else
494	+	! Set pointers to information we just found
495	+	nGroupTypesCol = nGroupTypesRow
496	+	groupToGtypeCol => groupToGtypeRow
497	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
498	+	groupMaxCutoffCol => groupMaxCutoffRow
499	+	#endif
500	+
501	+	!! allocate the gtypeCutoffMap here.
502	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
503	+	!! then we do a double loop over all the group TYPES to find the cutoff
504	+	!! map between groups of two types
505	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
506	+
507	+	do i = 1, nGroupTypesRow
508	+	do j = 1, nGroupTypesCol
509	+
510	+	select case(cutoffPolicy)
511	+	case(TRADITIONAL_CUTOFF_POLICY)
512	+	thisRcut = tradRcut
513	+	case(MIX_CUTOFF_POLICY)
514	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
515	+	case(MAX_CUTOFF_POLICY)
516	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
517	+	case default
518	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
519	+	return
520	+	end select
521	+	gtypeCutoffMap(i,j)%rcut = thisRcut
522	+
523	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
524	+
525	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
526	+
527	+	if (.not.haveSkinThickness) then
528	+	skinThickness = 1.0_dp
529	+	endif
530	+
531	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
532	+
533	+	! sanity check
534	+
535	+	if (haveDefaultCutoffs) then
536	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
537	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
538	+	endif
539	+	endif
540	+	enddo
541	+	enddo
542	+
543	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
544	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
545	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
546	+	#ifdef IS_MPI
547	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
548	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
549	+	#endif
550	+	groupMaxCutoffCol => null()
551	+	gtypeMaxCutoffCol => null()
552	+
553	+	haveGtypeCutoffMap = .true.
554	+	end subroutine createGtypeCutoffMap
555	+
556	+	subroutine setCutoffs(defRcut, defRsw)
557	+
558	+	real(kind=dp),intent(in) :: defRcut, defRsw
559	+	character(len = statusMsgSize) :: errMsg
560	+	integer :: localError
561	+
562	+	defaultRcut = defRcut
563	+	defaultRsw = defRsw
564	+
565	+	defaultDoShift = .false.
566	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
567	+
568	+	write(errMsg, *) &
569	+	'cutoffRadius and switchingRadius are set to the same', newline &
570	+	// tab, 'value.  OOPSE will use shifted ', newline &
571	+	// tab, 'potentials instead of switching functions.'
572	+
573	+	call handleInfo("setCutoffs", errMsg)
574	+
575	+	defaultDoShift = .true.
576	+
577	+	endif
578	+
579	+	localError = 0
580	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
581	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
582	+	call setCutoffEAM( defaultRcut, localError)
583	+	if (localError /= 0) then
584	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
585	+	call handleError("setCutoffs", errMsg)
586	+	end if
587	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
588	+
589	+	haveDefaultCutoffs = .true.
590	+	haveGtypeCutoffMap = .false.
591	+	end subroutine setCutoffs
592	+
593	+	subroutine cWasLame()
594	+
595	+	VisitCutoffsAfterComputing = .true.
596	+	return
597	+
598	+	end subroutine cWasLame
599	+
600	+	subroutine setCutoffPolicy(cutPolicy)
601	+
602	+	integer, intent(in) :: cutPolicy
603	+
604	+	cutoffPolicy = cutPolicy
605	+	haveCutoffPolicy = .true.
606	+	haveGtypeCutoffMap = .false.
607	+
608	+	end subroutine setCutoffPolicy
609	+
610	+	subroutine setElectrostaticMethod( thisESM )
611	+
612	+	integer, intent(in) :: thisESM
613	+
614	+	electrostaticSummationMethod = thisESM
615	+	haveElectrostaticSummationMethod = .true.
616	+
617	+	end subroutine setElectrostaticMethod
618	+
619	+	subroutine setSkinThickness( thisSkin )
620	+
621	+	real(kind=dp), intent(in) :: thisSkin
622	+
623	+	skinThickness = thisSkin
624	+	haveSkinThickness = .true.
625	+	haveGtypeCutoffMap = .false.
626	+
627	+	end subroutine setSkinThickness
628	+
629	+	subroutine setSimVariables()
630	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
631	+	SIM_uses_EAM = SimUsesEAM()
632	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
633	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
634	+	SIM_uses_PBC = SimUsesPBC()
635	+
636	+	haveSIMvariables = .true.
637	+
638	+	return
639	+	end subroutine setSimVariables
640	+
641	+	subroutine doReadyCheck(error)
642	+	integer, intent(out) :: error
643	+
644	+	integer :: myStatus
645	+
646	+	error = 0
647	+
648	+	if (.not. haveInteractionHash) then
649	+	call createInteractionHash()
650		endif
651
652	+	if (.not. haveGtypeCutoffMap) then
653	+	call createGtypeCutoffMap()
654	+	endif
655	+
656	+
657	+	if (VisitCutoffsAfterComputing) then
658	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
659	+	endif
660	+
661	+
662		if (.not. haveSIMvariables) then
663		call setSimVariables()
664		endif
665
666	<	if (.not. haveRlist) then
667	<	write(default_error, *) 'rList has not been set in doForces!'
668	<	error = -1
669	<	return
670	<	endif
666	>	!  if (.not. haveRlist) then
667	>	!     write(default_error, *) 'rList has not been set in doForces!'
668	>	!     error = -1
669	>	!     return
670	>	!  endif
671
672		if (.not. haveNeighborList) then
673		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 239 | Line 690 | contains
690		#endif
691		return
692		end subroutine doReadyCheck
242	–
693
244	–	subroutine init_FF(use_RF_c, thisStat)
694
695	<	logical, intent(in) :: use_RF_c
695	>	subroutine init_FF(thisStat)
696
697		integer, intent(out) :: thisStat
698		integer :: my_status, nMatches
699		integer, pointer :: MatchList(:) => null()
251	–	real(kind=dp) :: rcut, rrf, rt, dielect
700
701		!! assume things are copacetic, unless they aren't
702		thisStat = 0
703
256	–	!! Fortran's version of a cast:
257	–	FF_uses_RF = use_RF_c
258	–
704		!! init_FF is called *after* all of the atom types have been
705		!! defined in atype_module using the new_atype subroutine.
706		!!
707		!! this will scan through the known atypes and figure out what
708		!! interactions are used by the force field.
709	<
709	>
710		FF_uses_DirectionalAtoms = .false.
266	–	FF_uses_LennardJones = .false.
267	–	FF_uses_Electrostatic = .false.
268	–	FF_uses_Charges = .false.
711		FF_uses_Dipoles = .false.
270	–	FF_uses_Sticky = .false.
712		FF_uses_GayBerne = .false.
713		FF_uses_EAM = .false.
714	<	FF_uses_Shapes = .false.
274	<	FF_uses_FLARB = .false.
275	<
714	>
715		call getMatchingElementList(atypes, "is_Directional", .true., &
716		nMatches, MatchList)
717		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
718
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	–
719		call getMatchingElementList(atypes, "is_Dipole", .true., &
720		nMatches, MatchList)
721	<	if (nMatches .gt. 0) then
300	<	FF_uses_dipoles = .true.
301	<	FF_uses_electrostatic = .true.
302	<	FF_uses_DirectionalAtoms = .true.
303	<	endif
721	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
722
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	–
723		call getMatchingElementList(atypes, "is_GayBerne", .true., &
724		nMatches, MatchList)
725	<	if (nMatches .gt. 0) then
726	<	FF_uses_GayBerne = .true.
316	<	FF_uses_DirectionalAtoms = .true.
317	<	endif
318	<
725	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
726	>
727		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
728		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
729
329	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
330	–	nMatches, MatchList)
331	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
730
333	–	!! Assume sanity (for the sake of argument)
731		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
732
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	–
733		if (FF_uses_EAM) then
734	<	call init_EAM_FF(my_status)
734	>	call init_EAM_FF(my_status)
735		if (my_status /= 0) then
736		write(default_error, *) "init_EAM_FF returned a bad status"
737		thisStat = -1
#	Line 368 | Line 740 | contains
740		end if
741		endif
742
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	–
743		if (.not. haveNeighborList) then
744		!! Create neighbor lists
745		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 749 | contains
749		return
750		endif
751		haveNeighborList = .true.
752	<	endif
753	<
752	>	endif
753	>
754		end subroutine init_FF
395	–
755
756	+
757		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
758		!------------------------------------------------------------->
759	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
759	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
760		do_pot_c, do_stress_c, error)
761		!! Position array provided by C, dimensioned by getNlocal
762		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 765 | contains
765		!! Rotation Matrix for each long range particle in simulation.
766		real( kind = dp), dimension(9, nLocal) :: A
767		!! Unit vectors for dipoles (lab frame)
768	<	real( kind = dp ), dimension(3,nLocal) :: u_l
768	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
769		!! Force array provided by C, dimensioned by getNlocal
770		real ( kind = dp ), dimension(3,nLocal) :: f
771		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 413 | Line 773 | contains
773
774		!! Stress Tensor
775		real( kind = dp), dimension(9) :: tau
776	<	real ( kind = dp ) :: pot
776	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
777		logical ( kind = 2) :: do_pot_c, do_stress_c
778		logical :: do_pot
779		logical :: do_stress
780		logical :: in_switching_region
781		#ifdef IS_MPI
782	<	real( kind = DP ) :: pot_local
782	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
783		integer :: nAtomsInRow
784		integer :: nAtomsInCol
785		integer :: nprocs
#	Line 434 | Line 794 | contains
794		integer :: nlist
795		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
796		real( kind = DP ) :: sw, dswdr, swderiv, mf
797	+	real( kind = DP ) :: rVal
798		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
799		real(kind=dp) :: rfpot, mu_i, virial
800	+	real(kind=dp):: rCut
801		integer :: me_i, me_j, n_in_i, n_in_j
802		logical :: is_dp_i
803		integer :: neighborListSize
#	Line 443 | Line 805 | contains
805		integer :: localError
806		integer :: propPack_i, propPack_j
807		integer :: loopStart, loopEnd, loop
808	+	integer :: iHash
809	+	integer :: i1
810	+
811
447	–	real(kind=dp) :: listSkin = 1.0
448	–
812		!! initialize local variables
813	<
813	>
814		#ifdef IS_MPI
815		pot_local = 0.0_dp
816		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 820 | contains
820		#else
821		natoms = nlocal
822		#endif
823	<
823	>
824		call doReadyCheck(localError)
825		if ( localError .ne. 0 ) then
826		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 828 | contains
828		return
829		end if
830		call zero_work_arrays()
831	<
831	>
832		do_pot = do_pot_c
833		do_stress = do_stress_c
834	<
834	>
835		! Gather all information needed by all force loops:
836	<
836	>
837		#ifdef IS_MPI
838	<
838	>
839		call gather(q, q_Row, plan_atom_row_3d)
840		call gather(q, q_Col, plan_atom_col_3d)
841
842		call gather(q_group, q_group_Row, plan_group_row_3d)
843		call gather(q_group, q_group_Col, plan_group_col_3d)
844	<
844	>
845		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
846	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
847	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
848	<
846	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
847	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
848	>
849		call gather(A, A_Row, plan_atom_row_rotation)
850		call gather(A, A_Col, plan_atom_col_rotation)
851		endif
852	<
852	>
853		#endif
854	<
854	>
855		!! Begin force loop timing:
856		#ifdef PROFILE
857		call cpu_time(forceTimeInitial)
858		nloops = nloops + 1
859		#endif
860	<
860	>
861		loopEnd = PAIR_LOOP
862		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
863		loopStart = PREPAIR_LOOP
#	Line 508 | Line 871 | contains
871		! (but only on the first time through):
872		if (loop .eq. loopStart) then
873		#ifdef IS_MPI
874	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
875	<	update_nlist)
874	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
875	>	update_nlist)
876		#else
877	<	call checkNeighborList(nGroups, q_group, listSkin, &
878	<	update_nlist)
877	>	call checkNeighborList(nGroups, q_group, skinThickness, &
878	>	update_nlist)
879		#endif
880		endif
881	<
881	>
882		if (update_nlist) then
883		!! save current configuration and construct neighbor list
884		#ifdef IS_MPI
#	Line 526 | Line 889 | contains
889		neighborListSize = size(list)
890		nlist = 0
891		endif
892	<
892	>
893		istart = 1
894		#ifdef IS_MPI
895		iend = nGroupsInRow
#	Line 536 | Line 899 | contains
899		outer: do i = istart, iend
900
901		if (update_nlist) point(i) = nlist + 1
902	<
902	>
903		n_in_i = groupStartRow(i+1) - groupStartRow(i)
904	<
904	>
905		if (update_nlist) then
906		#ifdef IS_MPI
907		jstart = 1
#	Line 553 | Line 916 | contains
916		! make sure group i has neighbors
917		if (jstart .gt. jend) cycle outer
918		endif
919	<
919	>
920		do jnab = jstart, jend
921		if (update_nlist) then
922		j = jnab
#	Line 562 | Line 925 | contains
925		endif
926
927		#ifdef IS_MPI
928	+	me_j = atid_col(j)
929		call get_interatomic_vector(q_group_Row(:,i), &
930		q_group_Col(:,j), d_grp, rgrpsq)
931		#else
932	+	me_j = atid(j)
933		call get_interatomic_vector(q_group(:,i), &
934		q_group(:,j), d_grp, rgrpsq)
935	<	#endif
935	>	#endif
936
937	<	if (rgrpsq < rlistsq) then
937	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
938		if (update_nlist) then
939		nlist = nlist + 1
940	<
940	>
941		if (nlist > neighborListSize) then
942		#ifdef IS_MPI
943		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 951 | contains
951		end if
952		neighborListSize = size(list)
953		endif
954	<
954	>
955		list(nlist) = j
956		endif
957	+
958	+
959
960	<	if (loop .eq. PAIR_LOOP) then
961	<	vij = 0.0d0
962	<	fij(1:3) = 0.0d0
963	<	endif
964	<
965	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
966	<	in_switching_region)
600	<
601	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
602	<
603	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
960	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
961	>
962	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
963	>	if (loop .eq. PAIR_LOOP) then
964	>	vij = 0.0d0
965	>	fij(1:3) = 0.0d0
966	>	endif
967
968	<	atom1 = groupListRow(ia)
968	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
969	>	group_switch, in_switching_region)
970
971	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
971	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
972	>
973	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
974
975	<	atom2 = groupListCol(jb)
975	>	atom1 = groupListRow(ia)
976
977	<	if (skipThisPair(atom1, atom2)) cycle inner
978	<
979	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
980	<	d_atm(1:3) = d_grp(1:3)
981	<	ratmsq = rgrpsq
982	<	else
977	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
978	>
979	>	atom2 = groupListCol(jb)
980	>
981	>	if (skipThisPair(atom1, atom2))  cycle inner
982	>
983	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
984	>	d_atm(1:3) = d_grp(1:3)
985	>	ratmsq = rgrpsq
986	>	else
987		#ifdef IS_MPI
988	<	call get_interatomic_vector(q_Row(:,atom1), &
989	<	q_Col(:,atom2), d_atm, ratmsq)
988	>	call get_interatomic_vector(q_Row(:,atom1), &
989	>	q_Col(:,atom2), d_atm, ratmsq)
990		#else
991	<	call get_interatomic_vector(q(:,atom1), &
992	<	q(:,atom2), d_atm, ratmsq)
991	>	call get_interatomic_vector(q(:,atom1), &
992	>	q(:,atom2), d_atm, ratmsq)
993		#endif
994	<	endif
995	<
996	<	if (loop .eq. PREPAIR_LOOP) then
994	>	endif
995	>
996	>	if (loop .eq. PREPAIR_LOOP) then
997		#ifdef IS_MPI
998	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
999	<	rgrpsq, d_grp, do_pot, do_stress, &
1000	<	u_l, A, f, t, pot_local)
998	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
999	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1000	>	eFrame, A, f, t, pot_local)
1001		#else
1002	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1003	<	rgrpsq, d_grp, do_pot, do_stress, &
1004	<	u_l, A, f, t, pot)
1002	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1003	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1004	>	eFrame, A, f, t, pot)
1005		#endif
1006	<	else
1006	>	else
1007		#ifdef IS_MPI
1008	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1009	<	do_pot, &
1010	<	u_l, A, f, t, pot_local, vpair, fpair)
1008	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1009	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1010	>	fpair, d_grp, rgrp, rCut)
1011		#else
1012	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1013	<	do_pot,  &
1014	<	u_l, A, f, t, pot, vpair, fpair)
1012	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1013	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1014	>	d_grp, rgrp, rCut)
1015		#endif
1016	<
1017	<	vij = vij + vpair
1018	<	fij(1:3) = fij(1:3) + fpair(1:3)
1019	<	endif
1020	<	enddo inner
1021	<	enddo
1022	<
1023	<	if (loop .eq. PAIR_LOOP) then
1024	<	if (in_switching_region) then
1025	<	swderiv = vij*dswdr/rgrp
1026	<	fij(1) = fij(1) + swderiv*d_grp(1)
1027	<	fij(2) = fij(2) + swderiv*d_grp(2)
1028	<	fij(3) = fij(3) + swderiv*d_grp(3)
1029	<
1030	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
1031	<	atom1=groupListRow(ia)
662	<	mf = mfactRow(atom1)
1016	>	vij = vij + vpair
1017	>	fij(1:3) = fij(1:3) + fpair(1:3)
1018	>	endif
1019	>	enddo inner
1020	>	enddo
1021	>
1022	>	if (loop .eq. PAIR_LOOP) then
1023	>	if (in_switching_region) then
1024	>	swderiv = vij*dswdr/rgrp
1025	>	fij(1) = fij(1) + swderiv*d_grp(1)
1026	>	fij(2) = fij(2) + swderiv*d_grp(2)
1027	>	fij(3) = fij(3) + swderiv*d_grp(3)
1028	>
1029	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1030	>	atom1=groupListRow(ia)
1031	>	mf = mfactRow(atom1)
1032		#ifdef IS_MPI
1033	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1034	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1035	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1033	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1034	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1035	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1036		#else
1037	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1038	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1039	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1037	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1038	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1039	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1040		#endif
1041	<	enddo
1042	<
1043	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1044	<	atom2=groupListCol(jb)
1045	<	mf = mfactCol(atom2)
1041	>	enddo
1042	>
1043	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1044	>	atom2=groupListCol(jb)
1045	>	mf = mfactCol(atom2)
1046		#ifdef IS_MPI
1047	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1048	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1049	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1047	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1048	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1049	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1050		#else
1051	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1052	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1053	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1051	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1052	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1053	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1054		#endif
1055	<	enddo
1055	>	enddo
1056	>	endif
1057	>
1058	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1059		endif
688	–
689	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1060		endif
1061	<	end if
1061	>	endif
1062		enddo
1063	+
1064		enddo outer
1065	<
1065	>
1066		if (update_nlist) then
1067		#ifdef IS_MPI
1068		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 1076 | contains
1076		update_nlist = .false.
1077		endif
1078		endif
1079	<
1079	>
1080		if (loop .eq. PREPAIR_LOOP) then
1081		call do_preforce(nlocal, pot)
1082		endif
1083	<
1083	>
1084		enddo
1085	<
1085	>
1086		!! Do timing
1087		#ifdef PROFILE
1088		call cpu_time(forceTimeFinal)
1089		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1090		#endif
1091	<
1091	>
1092		#ifdef IS_MPI
1093		!!distribute forces
1094	<
1094	>
1095		f_temp = 0.0_dp
1096		call scatter(f_Row,f_temp,plan_atom_row_3d)
1097		do i = 1,nlocal
1098		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1099		end do
1100	<
1100	>
1101		f_temp = 0.0_dp
1102		call scatter(f_Col,f_temp,plan_atom_col_3d)
1103		do i = 1,nlocal
1104		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1105		end do
1106	<
1106	>
1107		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1108		t_temp = 0.0_dp
1109		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 1112 | contains
1112		end do
1113		t_temp = 0.0_dp
1114		call scatter(t_Col,t_temp,plan_atom_col_3d)
1115	<
1115	>
1116		do i = 1,nlocal
1117		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1118		end do
1119		endif
1120	<
1120	>
1121		if (do_pot) then
1122		! scatter/gather pot_row into the members of my column
1123	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1124	<
1123	>	do i = 1,LR_POT_TYPES
1124	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1125	>	end do
1126		! scatter/gather pot_local into all other procs
1127		! add resultant to get total pot
1128		do i = 1, nlocal
1129	<	pot_local = pot_local + pot_Temp(i)
1129	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1130	>	+ pot_Temp(1:LR_POT_TYPES,i)
1131		enddo
1132	<
1132	>
1133		pot_Temp = 0.0_DP
1134	<
1135	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1134	>	do i = 1,LR_POT_TYPES
1135	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1136	>	end do
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		endif
1143		#endif
1144	<
1145	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1146	<
772	<	if (FF_uses_RF .and. SIM_uses_RF) then
1144	>
1145	>	if (SIM_requires_postpair_calc) then
1146	>	do i = 1, nlocal
1147
1148	<	#ifdef IS_MPI
1149	<	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
1148	>	! we loop only over the local atoms, so we don't need row and column
1149	>	! lookups for the types
1150
1151	<	do i = 1, nLocal
1152	<
1153	<	rfpot = 0.0_DP
1151	>	me_i = atid(i)
1152	>
1153	>	! is the atom electrostatic?  See if it would have an
1154	>	! electrostatic interaction with itself
1155	>	iHash = InteractionHash(me_i,me_i)
1156	>
1157	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1158		#ifdef IS_MPI
1159	<	me_i = atid_row(i)
1159	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1160	>	t, do_pot)
1161		#else
1162	<	me_i = atid(i)
1162	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1163	>	t, do_pot)
1164		#endif
1165	+	endif
1166	+
1167	+
1168	+	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1169
1170	<	if (PropertyMap(me_i)%is_Dipole) then
1170	>	! loop over the excludes to accumulate RF stuff we've
1171	>	! left out of the normal pair loop
1172	>
1173	>	do i1 = 1, nSkipsForAtom(i)
1174	>	j = skipsForAtom(i, i1)
1175
1176	<	mu_i = getDipoleMoment(me_i)
1177	<
1178	<	!! The reaction field needs to include a self contribution
1179	<	!! to the field:
1180	<	call accumulate_self_rf(i, mu_i, u_l)
1181	<	!! Get the reaction field contribution to the
1182	<	!! potential and torques:
800	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1176	>	! prevent overcounting of the skips
1177	>	if (i.lt.j) then
1178	>	call get_interatomic_vector(q(:,i), &
1179	>	q(:,j), d_atm, ratmsq)
1180	>	rVal = dsqrt(ratmsq)
1181	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1182	>	in_switching_region)
1183		#ifdef IS_MPI
1184	<	pot_local = pot_local + rfpot
1184	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1185	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1186		#else
1187	<	pot = pot + rfpot
1188	<
1187	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1188	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1189		#endif
1190	<	endif
1191	<	enddo
1192	<	endif
1190	>	endif
1191	>	enddo
1192	>	endif
1193	>	enddo
1194		endif
1195
812	–
1196		#ifdef IS_MPI
1197
1198		if (do_pot) then
1199	<	pot = pot + pot_local
1200	<	!! 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...
1199	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1200	>	mpi_comm_world,mpi_err)
1201		endif
1202
1203		if (do_stress) then
#	Line 833 | Line 1215 | contains
1215		endif
1216
1217		#endif
1218	<
1218	>
1219		end subroutine do_force_loop
1220	<
1220	>
1221		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1222	<	u_l, A, f, t, pot, vpair, fpair)
1222	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1223
1224	<	real( kind = dp ) :: pot, vpair, sw
1224	>	real( kind = dp ) :: vpair, sw
1225	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1226		real( kind = dp ), dimension(3) :: fpair
1227		real( kind = dp ), dimension(nLocal)   :: mfact
1228	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1228	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1229		real( kind = dp ), dimension(9,nLocal) :: A
1230		real( kind = dp ), dimension(3,nLocal) :: f
1231		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 850 | Line 1233 | contains
1233		logical, intent(inout) :: do_pot
1234		integer, intent(in) :: i, j
1235		real ( kind = dp ), intent(inout) :: rijsq
1236	<	real ( kind = dp )                :: r
1236	>	real ( kind = dp ), intent(inout) :: r_grp
1237		real ( kind = dp ), intent(inout) :: d(3)
1238	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1239	+	real ( kind = dp ), intent(inout) :: rCut
1240	+	real ( kind = dp ) :: r
1241		integer :: me_i, me_j
1242
1243	+	integer :: iHash
1244	+
1245		r = sqrt(rijsq)
1246		vpair = 0.0d0
1247		fpair(1:3) = 0.0d0
#	Line 866 | Line 1254 | contains
1254		me_j = atid(j)
1255		#endif
1256
1257	<	write(*,*) i, j, me_i, me_j
1257	>	iHash = InteractionHash(me_i, me_j)
1258
1259	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1260	<
1261	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
874	<	PropertyMap(me_j)%is_LennardJones ) then
875	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
876	<	endif
877	<
1259	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1260	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1261	>	pot(VDW_POT), f, do_pot)
1262		endif
1263
1264	<	if (FF_uses_charges .and. SIM_uses_charges) then
1265	<
1266	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
883	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
884	<	pot, f, do_pot)
885	<	endif
886	<
1264	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1265	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1266	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1267		endif
1268
1269	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1270	<
1271	<	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
1272	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1273	<	pot, u_l, f, t, do_pot)
1274	<	if (FF_uses_RF .and. SIM_uses_RF) then
1275	<	call accumulate_rf(i, j, r, u_l, sw)
1276	<	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
1277	<	endif
1278	<	endif
1269	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1270	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1271	>	pot(HB_POT), A, f, t, do_pot)
1272	>	endif
1273	>
1274	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1275	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1276	>	pot(HB_POT), A, f, t, do_pot)
1277	>	endif
1278	>
1279	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1280	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1281	>	pot(VDW_POT), A, f, t, do_pot)
1282	>	endif
1283	>
1284	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1285	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1286	>	pot(VDW_POT), A, f, t, do_pot)
1287	>	endif
1288	>
1289	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1290	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1291	>	pot(METALLIC_POT), f, do_pot)
1292	>	endif
1293	>
1294	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1295	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1296	>	pot(VDW_POT), A, f, t, do_pot)
1297	>	endif
1298	>
1299	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1300	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1301	>	pot(VDW_POT), A, f, t, do_pot)
1302	>	endif
1303
1304	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1305	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1306	+	pot(METALLIC_POT), f, do_pot)
1307		endif
1308
1309	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1309	>
1310	>
1311	>	end subroutine do_pair
1312
1313	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1314	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
906	<	pot, A, f, t, do_pot)
907	<	endif
908	<
909	<	endif
1313	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1314	>	do_pot, do_stress, eFrame, A, f, t, pot)
1315
1316	+	real( kind = dp ) :: sw
1317	+	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1318	+	real( kind = dp ), dimension(9,nLocal) :: eFrame
1319	+	real (kind=dp), dimension(9,nLocal) :: A
1320	+	real (kind=dp), dimension(3,nLocal) :: f
1321	+	real (kind=dp), dimension(3,nLocal) :: t
1322
1323	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1324	<
1325	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
1326	<	PropertyMap(me_j)%is_GayBerne) then
1327	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1328	<	pot, u_l, f, t, do_pot)
1329	<	endif
1330	<
1323	>	logical, intent(inout) :: do_pot, do_stress
1324	>	integer, intent(in) :: i, j
1325	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1326	>	real ( kind = dp )                :: r, rc
1327	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1328	>
1329	>	integer :: me_i, me_j, iHash
1330	>
1331	>	r = sqrt(rijsq)
1332	>
1333	>	#ifdef IS_MPI
1334	>	me_i = atid_row(i)
1335	>	me_j = atid_col(j)
1336	>	#else
1337	>	me_i = atid(i)
1338	>	me_j = atid(j)
1339	>	#endif
1340	>
1341	>	iHash = InteractionHash(me_i, me_j)
1342	>
1343	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1344	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1345		endif
1346	+
1347	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1348	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1349	+	endif
1350
1351	+	end subroutine do_prepair
1352	+
1353	+
1354	+	subroutine do_preforce(nlocal,pot)
1355	+	integer :: nlocal
1356	+	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1357	+
1358		if (FF_uses_EAM .and. SIM_uses_EAM) then
1359	<
924	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
925	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
926	<	do_pot)
927	<	endif
928	<
1359	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1360		endif
1361	+	if (FF_uses_SC .and. SIM_uses_SC) then
1362	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1363	+	endif
1364
1365
1366	<	write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1366	>	end subroutine do_preforce
1367
1368	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1369	<	if ( PropertyMap(me_i)%is_Shape .and. &
1370	<	PropertyMap(me_j)%is_Shape ) then
1371	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1372	<	pot, A, f, t, do_pot)
1368	>
1369	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1370	>
1371	>	real (kind = dp), dimension(3) :: q_i
1372	>	real (kind = dp), dimension(3) :: q_j
1373	>	real ( kind = dp ), intent(out) :: r_sq
1374	>	real( kind = dp ) :: d(3), scaled(3)
1375	>	integer i
1376	>
1377	>	d(1:3) = q_j(1:3) - q_i(1:3)
1378	>
1379	>	! Wrap back into periodic box if necessary
1380	>	if ( SIM_uses_PBC ) then
1381	>
1382	>	if( .not.boxIsOrthorhombic ) then
1383	>	! calc the scaled coordinates.
1384	>
1385	>	scaled = matmul(HmatInv, d)
1386	>
1387	>	! wrap the scaled coordinates
1388	>
1389	>	scaled = scaled  - anint(scaled)
1390	>
1391	>
1392	>	! calc the wrapped real coordinates from the wrapped scaled
1393	>	! coordinates
1394	>
1395	>	d = matmul(Hmat,scaled)
1396	>
1397	>	else
1398	>	! calc the scaled coordinates.
1399	>
1400	>	do i = 1, 3
1401	>	scaled(i) = d(i) * HmatInv(i,i)
1402	>
1403	>	! wrap the scaled coordinates
1404	>
1405	>	scaled(i) = scaled(i) - anint(scaled(i))
1406	>
1407	>	! calc the wrapped real coordinates from the wrapped scaled
1408	>	! coordinates
1409	>
1410	>	d(i) = scaled(i)*Hmat(i,i)
1411	>	enddo
1412		endif
1413	<
1413	>
1414		endif
942	–
943	–	end subroutine do_pair
1415
1416	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
946	<	do_pot, do_stress, u_l, A, f, t, pot)
1416	>	r_sq = dot_product(d,d)
1417
1418	<	real( kind = dp ) :: pot, sw
949	<	real( kind = dp ), dimension(3,nLocal) :: u_l
950	<	real (kind=dp), dimension(9,nLocal) :: A
951	<	real (kind=dp), dimension(3,nLocal) :: f
952	<	real (kind=dp), dimension(3,nLocal) :: t
953	<
954	<	logical, intent(inout) :: do_pot, do_stress
955	<	integer, intent(in) :: i, j
956	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
957	<	real ( kind = dp )                :: r, rc
958	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
959	<
960	<	logical :: is_EAM_i, is_EAM_j
961	<
962	<	integer :: me_i, me_j
963	<
1418	>	end subroutine get_interatomic_vector
1419
1420	<	r = sqrt(rijsq)
966	<	if (SIM_uses_molecular_cutoffs) then
967	<	rc = sqrt(rcijsq)
968	<	else
969	<	rc = r
970	<	endif
971	<
1420	>	subroutine zero_work_arrays()
1421
1422	<	#ifdef IS_MPI
1423	<	me_i = atid_row(i)
1424	<	me_j = atid_col(j)
1425	<	#else
1426	<	me_i = atid(i)
1427	<	me_j = atid(j)
1428	<	#endif
980	<
981	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
982	<
983	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
984	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
985	<
986	<	endif
987	<
988	<	end subroutine do_prepair
989	<
990	<
991	<	subroutine do_preforce(nlocal,pot)
992	<	integer :: nlocal
993	<	real( kind = dp ) :: pot
994	<
995	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
996	<	call calc_EAM_preforce_Frho(nlocal,pot)
997	<	endif
998	<
999	<
1000	<	end subroutine do_preforce
1001	<
1002	<
1003	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1004	<
1005	<	real (kind = dp), dimension(3) :: q_i
1006	<	real (kind = dp), dimension(3) :: q_j
1007	<	real ( kind = dp ), intent(out) :: r_sq
1008	<	real( kind = dp ) :: d(3), scaled(3)
1009	<	integer i
1010	<
1011	<	d(1:3) = q_j(1:3) - q_i(1:3)
1012	<
1013	<	! Wrap back into periodic box if necessary
1014	<	if ( SIM_uses_PBC ) then
1015	<
1016	<	if( .not.boxIsOrthorhombic ) then
1017	<	! calc the scaled coordinates.
1018	<
1019	<	scaled = matmul(HmatInv, d)
1020	<
1021	<	! wrap the scaled coordinates
1022	<
1023	<	scaled = scaled  - anint(scaled)
1024	<
1025	<
1026	<	! calc the wrapped real coordinates from the wrapped scaled
1027	<	! coordinates
1028	<
1029	<	d = matmul(Hmat,scaled)
1030	<
1031	<	else
1032	<	! calc the scaled coordinates.
1033	<
1034	<	do i = 1, 3
1035	<	scaled(i) = d(i) * HmatInv(i,i)
1036	<
1037	<	! wrap the scaled coordinates
1038	<
1039	<	scaled(i) = scaled(i) - anint(scaled(i))
1040	<
1041	<	! calc the wrapped real coordinates from the wrapped scaled
1042	<	! coordinates
1043	<
1044	<	d(i) = scaled(i)*Hmat(i,i)
1045	<	enddo
1046	<	endif
1047	<
1048	<	endif
1049	<
1050	<	r_sq = dot_product(d,d)
1051	<
1052	<	end subroutine get_interatomic_vector
1053	<
1054	<	subroutine zero_work_arrays()
1055	<
1056	<	#ifdef IS_MPI
1057	<
1058	<	q_Row = 0.0_dp
1059	<	q_Col = 0.0_dp
1422	>	#ifdef IS_MPI
1423	>
1424	>	q_Row = 0.0_dp
1425	>	q_Col = 0.0_dp
1426	>
1427	>	q_group_Row = 0.0_dp
1428	>	q_group_Col = 0.0_dp
1429
1430	<	q_group_Row = 0.0_dp
1431	<	q_group_Col = 0.0_dp
1432	<
1433	<	u_l_Row = 0.0_dp
1434	<	u_l_Col = 0.0_dp
1435	<
1436	<	A_Row = 0.0_dp
1437	<	A_Col = 0.0_dp
1438	<
1439	<	f_Row = 0.0_dp
1440	<	f_Col = 0.0_dp
1441	<	f_Temp = 0.0_dp
1442	<
1443	<	t_Row = 0.0_dp
1444	<	t_Col = 0.0_dp
1445	<	t_Temp = 0.0_dp
1446	<
1447	<	pot_Row = 0.0_dp
1079	<	pot_Col = 0.0_dp
1080	<	pot_Temp = 0.0_dp
1081	<
1082	<	rf_Row = 0.0_dp
1083	<	rf_Col = 0.0_dp
1084	<	rf_Temp = 0.0_dp
1085	<
1430	>	eFrame_Row = 0.0_dp
1431	>	eFrame_Col = 0.0_dp
1432	>
1433	>	A_Row = 0.0_dp
1434	>	A_Col = 0.0_dp
1435	>
1436	>	f_Row = 0.0_dp
1437	>	f_Col = 0.0_dp
1438	>	f_Temp = 0.0_dp
1439	>
1440	>	t_Row = 0.0_dp
1441	>	t_Col = 0.0_dp
1442	>	t_Temp = 0.0_dp
1443	>
1444	>	pot_Row = 0.0_dp
1445	>	pot_Col = 0.0_dp
1446	>	pot_Temp = 0.0_dp
1447	>
1448		#endif
1449	<
1450	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1451	<	call clean_EAM()
1452	<	endif
1453	<
1454	<	rf = 0.0_dp
1455	<	tau_Temp = 0.0_dp
1456	<	virial_Temp = 0.0_dp
1457	<	end subroutine zero_work_arrays
1458	<
1459	<	function skipThisPair(atom1, atom2) result(skip_it)
1460	<	integer, intent(in) :: atom1
1461	<	integer, intent(in), optional :: atom2
1462	<	logical :: skip_it
1463	<	integer :: unique_id_1, unique_id_2
1464	<	integer :: me_i,me_j
1465	<	integer :: i
1466	<
1467	<	skip_it = .false.
1468	<
1469	<	!! there are a number of reasons to skip a pair or a particle
1470	<	!! mostly we do this to exclude atoms who are involved in short
1471	<	!! range interactions (bonds, bends, torsions), but we also need
1472	<	!! to exclude some overcounted interactions that result from
1473	<	!! the parallel decomposition
1112	<
1449	>
1450	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1451	>	call clean_EAM()
1452	>	endif
1453	>
1454	>	tau_Temp = 0.0_dp
1455	>	virial_Temp = 0.0_dp
1456	>	end subroutine zero_work_arrays
1457	>
1458	>	function skipThisPair(atom1, atom2) result(skip_it)
1459	>	integer, intent(in) :: atom1
1460	>	integer, intent(in), optional :: atom2
1461	>	logical :: skip_it
1462	>	integer :: unique_id_1, unique_id_2
1463	>	integer :: me_i,me_j
1464	>	integer :: i
1465	>
1466	>	skip_it = .false.
1467	>
1468	>	!! there are a number of reasons to skip a pair or a particle
1469	>	!! mostly we do this to exclude atoms who are involved in short
1470	>	!! range interactions (bonds, bends, torsions), but we also need
1471	>	!! to exclude some overcounted interactions that result from
1472	>	!! the parallel decomposition
1473	>
1474		#ifdef IS_MPI
1475	<	!! in MPI, we have to look up the unique IDs for each atom
1476	<	unique_id_1 = AtomRowToGlobal(atom1)
1475	>	!! in MPI, we have to look up the unique IDs for each atom
1476	>	unique_id_1 = AtomRowToGlobal(atom1)
1477		#else
1478	<	!! in the normal loop, the atom numbers are unique
1479	<	unique_id_1 = atom1
1478	>	!! in the normal loop, the atom numbers are unique
1479	>	unique_id_1 = atom1
1480		#endif
1481	<
1482	<	!! We were called with only one atom, so just check the global exclude
1483	<	!! list for this atom
1484	<	if (.not. present(atom2)) then
1485	<	do i = 1, nExcludes_global
1486	<	if (excludesGlobal(i) == unique_id_1) then
1487	<	skip_it = .true.
1488	<	return
1489	<	end if
1490	<	end do
1491	<	return
1492	<	end if
1493	<
1481	>
1482	>	!! We were called with only one atom, so just check the global exclude
1483	>	!! list for this atom
1484	>	if (.not. present(atom2)) then
1485	>	do i = 1, nExcludes_global
1486	>	if (excludesGlobal(i) == unique_id_1) then
1487	>	skip_it = .true.
1488	>	return
1489	>	end if
1490	>	end do
1491	>	return
1492	>	end if
1493	>
1494		#ifdef IS_MPI
1495	<	unique_id_2 = AtomColToGlobal(atom2)
1495	>	unique_id_2 = AtomColToGlobal(atom2)
1496		#else
1497	<	unique_id_2 = atom2
1497	>	unique_id_2 = atom2
1498		#endif
1499	<
1499	>
1500		#ifdef IS_MPI
1501	<	!! this situation should only arise in MPI simulations
1502	<	if (unique_id_1 == unique_id_2) then
1503	<	skip_it = .true.
1504	<	return
1505	<	end if
1506	<
1507	<	!! this prevents us from doing the pair on multiple processors
1508	<	if (unique_id_1 < unique_id_2) then
1509	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1510	<	skip_it = .true.
1511	<	return
1512	<	endif
1513	<	else
1514	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1515	<	skip_it = .true.
1516	<	return
1517	<	endif
1518	<	endif
1501	>	!! this situation should only arise in MPI simulations
1502	>	if (unique_id_1 == unique_id_2) then
1503	>	skip_it = .true.
1504	>	return
1505	>	end if
1506	>
1507	>	!! this prevents us from doing the pair on multiple processors
1508	>	if (unique_id_1 < unique_id_2) then
1509	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1510	>	skip_it = .true.
1511	>	return
1512	>	endif
1513	>	else
1514	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1515	>	skip_it = .true.
1516	>	return
1517	>	endif
1518	>	endif
1519		#endif
1520	<
1521	<	!! the rest of these situations can happen in all simulations:
1522	<	do i = 1, nExcludes_global
1523	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1524	<	(excludesGlobal(i) == unique_id_2)) then
1525	<	skip_it = .true.
1526	<	return
1527	<	endif
1528	<	enddo
1529	<
1530	<	do i = 1, nSkipsForAtom(atom1)
1531	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1532	<	skip_it = .true.
1533	<	return
1534	<	endif
1535	<	end do
1536	<
1537	<	return
1538	<	end function skipThisPair
1539	<
1540	<	function FF_UsesDirectionalAtoms() result(doesit)
1541	<	logical :: doesit
1542	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1543	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1544	<	end function FF_UsesDirectionalAtoms
1545	<
1546	<	function FF_RequiresPrepairCalc() result(doesit)
1547	<	logical :: doesit
1548	<	doesit = FF_uses_EAM
1549	<	end function FF_RequiresPrepairCalc
1550	<
1190	<	function FF_RequiresPostpairCalc() result(doesit)
1191	<	logical :: doesit
1192	<	doesit = FF_uses_RF
1193	<	end function FF_RequiresPostpairCalc
1194	<
1520	>
1521	>	!! the rest of these situations can happen in all simulations:
1522	>	do i = 1, nExcludes_global
1523	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1524	>	(excludesGlobal(i) == unique_id_2)) then
1525	>	skip_it = .true.
1526	>	return
1527	>	endif
1528	>	enddo
1529	>
1530	>	do i = 1, nSkipsForAtom(atom1)
1531	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1532	>	skip_it = .true.
1533	>	return
1534	>	endif
1535	>	end do
1536	>
1537	>	return
1538	>	end function skipThisPair
1539	>
1540	>	function FF_UsesDirectionalAtoms() result(doesit)
1541	>	logical :: doesit
1542	>	doesit = FF_uses_DirectionalAtoms
1543	>	end function FF_UsesDirectionalAtoms
1544	>
1545	>	function FF_RequiresPrepairCalc() result(doesit)
1546	>	logical :: doesit
1547	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1548	>	.or. FF_uses_MEAM
1549	>	end function FF_RequiresPrepairCalc
1550	>
1551		#ifdef PROFILE
1552	<	function getforcetime() result(totalforcetime)
1553	<	real(kind=dp) :: totalforcetime
1554	<	totalforcetime = forcetime
1555	<	end function getforcetime
1552	>	function getforcetime() result(totalforcetime)
1553	>	real(kind=dp) :: totalforcetime
1554	>	totalforcetime = forcetime
1555	>	end function getforcetime
1556		#endif
1201	–
1202	–	!! This cleans componets of force arrays belonging only to fortran
1557
1558	<	subroutine add_stress_tensor(dpair, fpair)
1205	<
1206	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1207	<
1208	<	! because the d vector is the rj - ri vector, and
1209	<	! because fx, fy, fz are the force on atom i, we need a
1210	<	! negative sign here:
1211	<
1212	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1213	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1214	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1215	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1216	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1217	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1218	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1219	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1220	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1221	<
1222	<	virial_Temp = virial_Temp + &
1223	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1224	<
1225	<	end subroutine add_stress_tensor
1226	<
1227	<	end module doForces
1558	>	!! This cleans componets of force arrays belonging only to fortran
1559
1560	<	!! Interfaces for C programs to module....
1560	>	subroutine add_stress_tensor(dpair, fpair)
1561
1562	<	subroutine initFortranFF(use_RF_c, thisStat)
1232	<	use doForces, ONLY: init_FF
1233	<	logical, intent(in) :: use_RF_c
1562	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1563
1564	<	integer, intent(out) :: thisStat
1565	<	call init_FF(use_RF_c, thisStat)
1564	>	! because the d vector is the rj - ri vector, and
1565	>	! because fx, fy, fz are the force on atom i, we need a
1566	>	! negative sign here:
1567
1568	<	end subroutine initFortranFF
1568	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1569	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1570	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1571	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1572	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1573	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1574	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1575	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1576	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1577
1578	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1579	<	do_pot_c, do_stress_c, error)
1242	<
1243	<	use definitions, ONLY: dp
1244	<	use simulation
1245	<	use doForces, ONLY: do_force_loop
1246	<	!! Position array provided by C, dimensioned by getNlocal
1247	<	real ( kind = dp ), dimension(3, nLocal) :: q
1248	<	!! molecular center-of-mass position array
1249	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1250	<	!! Rotation Matrix for each long range particle in simulation.
1251	<	real( kind = dp), dimension(9, nLocal) :: A
1252	<	!! Unit vectors for dipoles (lab frame)
1253	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1254	<	!! Force array provided by C, dimensioned by getNlocal
1255	<	real ( kind = dp ), dimension(3,nLocal) :: f
1256	<	!! Torsion array provided by C, dimensioned by getNlocal
1257	<	real( kind = dp ), dimension(3,nLocal) :: t
1578	>	virial_Temp = virial_Temp + &
1579	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1580
1581	<	!! Stress Tensor
1582	<	real( kind = dp), dimension(9) :: tau
1583	<	real ( kind = dp ) :: pot
1262	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1263	<	integer :: error
1264	<
1265	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1266	<	do_pot_c, do_stress_c, error)
1267	<
1268	<	end subroutine doForceloop
1581	>	end subroutine add_stress_tensor
1582	>
1583	>	end module doForces

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