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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 2787 by gezelter, Mon Jun 5 18:24:45 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 1.83 2006-06-05 18:24:45 gezelter Exp $, $Date: 2006-06-05 18:24:45 $, $Name: not supported by cvs2svn $, $Revision: 1.83 $
49
50	+
51		module doForces
52		use force_globals
53		use simulation
#	Line 14 | Line 56 | module doForces
56		use switcheroo
57		use neighborLists
58		use lj
59	<	use sticky_pair
60	<	use dipole_dipole
61	<	use charge_charge
62	<	use reaction_field
21	<	use gb_pair
59	>	use sticky
60	>	use electrostatic_module
61	>	use gayberne
62	>	use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	Line 30 | Line 72 | module doForces
72		PRIVATE
73
74		#define __FORTRAN90
75	<	#include "UseTheForce/fSwitchingFunction.h"
75	>	#include "UseTheForce/fCutoffPolicy.h"
76	>	#include "UseTheForce/DarkSide/fInteractionMap.h"
77	>	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78
79		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
80		INTEGER, PARAMETER:: PAIR_LOOP    = 2
81
38	–	logical, save :: haveRlist = .false.
82		logical, save :: haveNeighborList = .false.
83		logical, save :: haveSIMvariables = .false.
41	–	logical, save :: havePropertyMap = .false.
84		logical, save :: haveSaneForceField = .false.
85	<	logical, save :: FF_uses_LJ
86	<	logical, save :: FF_uses_sticky
87	<	logical, save :: FF_uses_charges
88	<	logical, save :: FF_uses_dipoles
89	<	logical, save :: FF_uses_RF
90	<	logical, save :: FF_uses_GB
85	>	logical, save :: haveInteractionHash = .false.
86	>	logical, save :: haveGtypeCutoffMap = .false.
87	>	logical, save :: haveDefaultCutoffs = .false.
88	>	logical, save :: haveSkinThickness = .false.
89	>	logical, save :: haveElectrostaticSummationMethod = .false.
90	>	logical, save :: haveCutoffPolicy = .false.
91	>	logical, save :: VisitCutoffsAfterComputing = .false.
92	>
93	>	logical, save :: FF_uses_DirectionalAtoms
94	>	logical, save :: FF_uses_Dipoles
95	>	logical, save :: FF_uses_GayBerne
96		logical, save :: FF_uses_EAM
97	<	logical, save :: SIM_uses_LJ
98	<	logical, save :: SIM_uses_sticky
99	<	logical, save :: SIM_uses_charges
100	<	logical, save :: SIM_uses_dipoles
101	<	logical, save :: SIM_uses_RF
55	<	logical, save :: SIM_uses_GB
97	>	logical, save :: FF_uses_SC
98	>	logical, save :: FF_uses_MEAM
99	>
100	>
101	>	logical, save :: SIM_uses_DirectionalAtoms
102		logical, save :: SIM_uses_EAM
103	+	logical, save :: SIM_uses_SC
104	+	logical, save :: SIM_uses_MEAM
105		logical, save :: SIM_requires_postpair_calc
106		logical, save :: SIM_requires_prepair_calc
59	–	logical, save :: SIM_uses_directional_atoms
107		logical, save :: SIM_uses_PBC
61	–	logical, save :: SIM_uses_molecular_cutoffs
108
109	<	real(kind=dp), save :: rlist, rlistsq
109	>	integer, save :: electrostaticSummationMethod
110	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
111
112	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
113	+	real(kind=dp), save :: skinThickness
114	+	logical, save :: defaultDoShift
115	+
116		public :: init_FF
117	+	public :: setCutoffs
118	+	public :: cWasLame
119	+	public :: setElectrostaticMethod
120	+	public :: setCutoffPolicy
121	+	public :: setSkinThickness
122		public :: do_force_loop
67	–	public :: setRlistDF
123
124		#ifdef PROFILE
125		public :: getforcetime
#	Line 72 | Line 127 | module doForces
127		real :: forceTimeInitial, forceTimeFinal
128		integer :: nLoops
129		#endif
130	+
131	+	!! Variables for cutoff mapping and interaction mapping
132	+	! Bit hash to determine pair-pair interactions.
133	+	integer, dimension(:,:), allocatable :: InteractionHash
134	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
135	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
136	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
137
138	<	type :: Properties
139	<	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
138	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
139	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
140
141	<	type(Properties), dimension(:),allocatable :: PropertyMap
141	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
142	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
143	>	type ::gtypeCutoffs
144	>	real(kind=dp) :: rcut
145	>	real(kind=dp) :: rcutsq
146	>	real(kind=dp) :: rlistsq
147	>	end type gtypeCutoffs
148	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
149
150	+
151		contains
152
153	<	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)
153	>	subroutine createInteractionHash()
154		integer :: nAtypes
104	–	integer :: status
155		integer :: i
156	<	logical :: thisProperty
157	<	real (kind=DP) :: thisDPproperty
156	>	integer :: j
157	>	integer :: iHash
158	>	!! Test Types
159	>	logical :: i_is_LJ
160	>	logical :: i_is_Elect
161	>	logical :: i_is_Sticky
162	>	logical :: i_is_StickyP
163	>	logical :: i_is_GB
164	>	logical :: i_is_EAM
165	>	logical :: i_is_Shape
166	>	logical :: i_is_SC
167	>	logical :: i_is_MEAM
168	>	logical :: j_is_LJ
169	>	logical :: j_is_Elect
170	>	logical :: j_is_Sticky
171	>	logical :: j_is_StickyP
172	>	logical :: j_is_GB
173	>	logical :: j_is_EAM
174	>	logical :: j_is_Shape
175	>	logical :: j_is_SC
176	>	logical :: j_is_MEAM
177	>	real(kind=dp) :: myRcut
178
179	<	status = 0
180	<
179	>	if (.not. associated(atypes)) then
180	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
181	>	return
182	>	endif
183	>
184		nAtypes = getSize(atypes)
185	<
185	>
186		if (nAtypes == 0) then
187	<	status = -1
187	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
188		return
189		end if
190	<
191	<	if (.not. allocated(PropertyMap)) then
192	<	allocate(PropertyMap(nAtypes))
190	>
191	>	if (.not. allocated(InteractionHash)) then
192	>	allocate(InteractionHash(nAtypes,nAtypes))
193	>	else
194	>	deallocate(InteractionHash)
195	>	allocate(InteractionHash(nAtypes,nAtypes))
196		endif
197
198	+	if (.not. allocated(atypeMaxCutoff)) then
199	+	allocate(atypeMaxCutoff(nAtypes))
200	+	else
201	+	deallocate(atypeMaxCutoff)
202	+	allocate(atypeMaxCutoff(nAtypes))
203	+	endif
204	+
205		do i = 1, nAtypes
206	<	call getElementProperty(atypes, i, "is_LJ", thisProperty)
207	<	PropertyMap(i)%is_LJ = thisProperty
206	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
207	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
208	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
209	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
210	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
211	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
212	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
213	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
214	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
215
216	<	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
216	>	do j = i, nAtypes
217
218	<	call getElementProperty(atypes, i, "is_DP", thisProperty)
219	<	PropertyMap(i)%is_DP = thisProperty
218	>	iHash = 0
219	>	myRcut = 0.0_dp
220
221	<	if (thisProperty) then
222	<	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
223	<	PropertyMap(i)%dipole_moment = thisDPproperty
224	<	endif
221	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
222	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
223	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
224	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
225	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
226	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
227	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
228	>	call getElementProperty(atypes, j, "is_SC", j_is_SC)
229	>	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
230
231	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
232	<	PropertyMap(i)%is_Sticky = thisProperty
233	<	call getElementProperty(atypes, i, "is_GB", thisProperty)
234	<	PropertyMap(i)%is_GB = thisProperty
235	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
236	<	PropertyMap(i)%is_EAM = thisProperty
237	<	end do
231	>	if (i_is_LJ .and. j_is_LJ) then
232	>	iHash = ior(iHash, LJ_PAIR)
233	>	endif
234	>
235	>	if (i_is_Elect .and. j_is_Elect) then
236	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
237	>	endif
238	>
239	>	if (i_is_Sticky .and. j_is_Sticky) then
240	>	iHash = ior(iHash, STICKY_PAIR)
241	>	endif
242
243	<	havePropertyMap = .true.
243	>	if (i_is_StickyP .and. j_is_StickyP) then
244	>	iHash = ior(iHash, STICKYPOWER_PAIR)
245	>	endif
246
247	<	end subroutine createPropertyMap
247	>	if (i_is_EAM .and. j_is_EAM) then
248	>	iHash = ior(iHash, EAM_PAIR)
249	>	endif
250
251	<	subroutine setSimVariables()
252	<	SIM_uses_LJ = SimUsesLJ()
253	<	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()
251	>	if (i_is_SC .and. j_is_SC) then
252	>	iHash = ior(iHash, SC_PAIR)
253	>	endif
254
255	<	haveSIMvariables = .true.
255	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
256	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
257	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
258
259	<	return
260	<	end subroutine setSimVariables
259	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
260	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
261	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
262
173	–	subroutine doReadyCheck(error)
174	–	integer, intent(out) :: error
263
264	<	integer :: myStatus
264	>	InteractionHash(i,j) = iHash
265	>	InteractionHash(j,i) = iHash
266
267	<	error = 0
267	>	end do
268	>
269	>	end do
270	>
271	>	haveInteractionHash = .true.
272	>	end subroutine createInteractionHash
273	>
274	>	subroutine createGtypeCutoffMap()
275	>
276	>	logical :: i_is_LJ
277	>	logical :: i_is_Elect
278	>	logical :: i_is_Sticky
279	>	logical :: i_is_StickyP
280	>	logical :: i_is_GB
281	>	logical :: i_is_EAM
282	>	logical :: i_is_Shape
283	>	logical :: i_is_SC
284	>	logical :: GtypeFound
285	>
286	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
287	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
288	>	integer :: nGroupsInRow
289	>	integer :: nGroupsInCol
290	>	integer :: nGroupTypesRow,nGroupTypesCol
291	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
292	>	real(kind=dp) :: biggestAtypeCutoff
293	>
294	>	if (.not. haveInteractionHash) then
295	>	call createInteractionHash()
296	>	endif
297	>	#ifdef IS_MPI
298	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
299	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
300	>	#endif
301	>	nAtypes = getSize(atypes)
302	>	! Set all of the initial cutoffs to zero.
303	>	atypeMaxCutoff = 0.0_dp
304	>	do i = 1, nAtypes
305	>	if (SimHasAtype(i)) then
306	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
307	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
308	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
309	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
310	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
311	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
312	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
313	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
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	>	if (i_is_SC) then
347	>	thisRcut = getSCCut(i)
348	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
349	>	endif
350	>	endif
351	>
352	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
353	>	biggestAtypeCutoff = atypeMaxCutoff(i)
354	>	endif
355	>
356	>	endif
357	>	enddo
358
359	<	if (.not. havePropertyMap) then
359	>	istart = 1
360	>	jstart = 1
361	>	#ifdef IS_MPI
362	>	iend = nGroupsInRow
363	>	jend = nGroupsInCol
364	>	#else
365	>	iend = nGroups
366	>	jend = nGroups
367	>	#endif
368	>
369	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
370	>	if(.not.allocated(groupToGtypeRow)) then
371	>	!  allocate(groupToGtype(iend))
372	>	allocate(groupToGtypeRow(iend))
373	>	else
374	>	deallocate(groupToGtypeRow)
375	>	allocate(groupToGtypeRow(iend))
376	>	endif
377	>	if(.not.allocated(groupMaxCutoffRow)) then
378	>	allocate(groupMaxCutoffRow(iend))
379	>	else
380	>	deallocate(groupMaxCutoffRow)
381	>	allocate(groupMaxCutoffRow(iend))
382	>	end if
383
384	<	myStatus = 0
384	>	if(.not.allocated(gtypeMaxCutoffRow)) then
385	>	allocate(gtypeMaxCutoffRow(iend))
386	>	else
387	>	deallocate(gtypeMaxCutoffRow)
388	>	allocate(gtypeMaxCutoffRow(iend))
389	>	endif
390
184	–	call createPropertyMap(myStatus)
391
392	<	if (myStatus .ne. 0) then
393	<	write(default_error, *) 'createPropertyMap failed in doForces!'
394	<	error = -1
395	<	return
392	>	#ifdef IS_MPI
393	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
394	>	if(.not.associated(groupToGtypeCol)) then
395	>	allocate(groupToGtypeCol(jend))
396	>	else
397	>	deallocate(groupToGtypeCol)
398	>	allocate(groupToGtypeCol(jend))
399	>	end if
400	>
401	>	if(.not.associated(groupMaxCutoffCol)) then
402	>	allocate(groupMaxCutoffCol(jend))
403	>	else
404	>	deallocate(groupMaxCutoffCol)
405	>	allocate(groupMaxCutoffCol(jend))
406	>	end if
407	>	if(.not.associated(gtypeMaxCutoffCol)) then
408	>	allocate(gtypeMaxCutoffCol(jend))
409	>	else
410	>	deallocate(gtypeMaxCutoffCol)
411	>	allocate(gtypeMaxCutoffCol(jend))
412	>	end if
413	>
414	>	groupMaxCutoffCol = 0.0_dp
415	>	gtypeMaxCutoffCol = 0.0_dp
416	>
417	>	#endif
418	>	groupMaxCutoffRow = 0.0_dp
419	>	gtypeMaxCutoffRow = 0.0_dp
420	>
421	>
422	>	!! first we do a single loop over the cutoff groups to find the
423	>	!! largest cutoff for any atypes present in this group.  We also
424	>	!! create gtypes at this point.
425	>
426	>	tol = 1.0e-6_dp
427	>	nGroupTypesRow = 0
428	>	nGroupTypesCol = 0
429	>	do i = istart, iend
430	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
431	>	groupMaxCutoffRow(i) = 0.0_dp
432	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
433	>	atom1 = groupListRow(ia)
434	>	#ifdef IS_MPI
435	>	me_i = atid_row(atom1)
436	>	#else
437	>	me_i = atid(atom1)
438	>	#endif
439	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
440	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
441	>	endif
442	>	enddo
443	>	if (nGroupTypesRow.eq.0) then
444	>	nGroupTypesRow = nGroupTypesRow + 1
445	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
446	>	groupToGtypeRow(i) = nGroupTypesRow
447	>	else
448	>	GtypeFound = .false.
449	>	do g = 1, nGroupTypesRow
450	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
451	>	groupToGtypeRow(i) = g
452	>	GtypeFound = .true.
453	>	endif
454	>	enddo
455	>	if (.not.GtypeFound) then
456	>	nGroupTypesRow = nGroupTypesRow + 1
457	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
458	>	groupToGtypeRow(i) = nGroupTypesRow
459	>	endif
460	>	endif
461	>	enddo
462	>
463	>	#ifdef IS_MPI
464	>	do j = jstart, jend
465	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
466	>	groupMaxCutoffCol(j) = 0.0_dp
467	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
468	>	atom1 = groupListCol(ja)
469	>
470	>	me_j = atid_col(atom1)
471	>
472	>	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
473	>	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
474	>	endif
475	>	enddo
476	>
477	>	if (nGroupTypesCol.eq.0) then
478	>	nGroupTypesCol = nGroupTypesCol + 1
479	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
480	>	groupToGtypeCol(j) = nGroupTypesCol
481	>	else
482	>	GtypeFound = .false.
483	>	do g = 1, nGroupTypesCol
484	>	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
485	>	groupToGtypeCol(j) = g
486	>	GtypeFound = .true.
487	>	endif
488	>	enddo
489	>	if (.not.GtypeFound) then
490	>	nGroupTypesCol = nGroupTypesCol + 1
491	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
492	>	groupToGtypeCol(j) = nGroupTypesCol
493	>	endif
494		endif
495	+	enddo
496	+
497	+	#else
498	+	! Set pointers to information we just found
499	+	nGroupTypesCol = nGroupTypesRow
500	+	groupToGtypeCol => groupToGtypeRow
501	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
502	+	groupMaxCutoffCol => groupMaxCutoffRow
503	+	#endif
504	+
505	+	!! allocate the gtypeCutoffMap here.
506	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
507	+	!! then we do a double loop over all the group TYPES to find the cutoff
508	+	!! map between groups of two types
509	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
510	+
511	+	do i = 1, nGroupTypesRow
512	+	do j = 1, nGroupTypesCol
513	+
514	+	select case(cutoffPolicy)
515	+	case(TRADITIONAL_CUTOFF_POLICY)
516	+	thisRcut = tradRcut
517	+	case(MIX_CUTOFF_POLICY)
518	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
519	+	case(MAX_CUTOFF_POLICY)
520	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
521	+	case default
522	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
523	+	return
524	+	end select
525	+	gtypeCutoffMap(i,j)%rcut = thisRcut
526	+
527	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
528	+
529	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
530	+
531	+	if (.not.haveSkinThickness) then
532	+	skinThickness = 1.0_dp
533	+	endif
534	+
535	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
536	+
537	+	! sanity check
538	+
539	+	if (haveDefaultCutoffs) then
540	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
541	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
542	+	endif
543	+	endif
544	+	enddo
545	+	enddo
546	+
547	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
548	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
549	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
550	+	#ifdef IS_MPI
551	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
552	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
553	+	#endif
554	+	groupMaxCutoffCol => null()
555	+	gtypeMaxCutoffCol => null()
556	+
557	+	haveGtypeCutoffMap = .true.
558	+	end subroutine createGtypeCutoffMap
559	+
560	+	subroutine setCutoffs(defRcut, defRsw)
561	+
562	+	real(kind=dp),intent(in) :: defRcut, defRsw
563	+	character(len = statusMsgSize) :: errMsg
564	+	integer :: localError
565	+
566	+	defaultRcut = defRcut
567	+	defaultRsw = defRsw
568	+
569	+	defaultDoShift = .false.
570	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
571	+
572	+	write(errMsg, *) &
573	+	'cutoffRadius and switchingRadius are set to the same', newline &
574	+	// tab, 'value.  OOPSE will use shifted ', newline &
575	+	// tab, 'potentials instead of switching functions.'
576	+
577	+	call handleInfo("setCutoffs", errMsg)
578	+
579	+	defaultDoShift = .true.
580	+
581	+	endif
582	+
583	+	localError = 0
584	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
585	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
586	+	call setCutoffEAM( defaultRcut )
587	+	call setCutoffSC( defaultRcut )
588	+	call set_switch(defaultRsw, defaultRcut)
589	+	call setHmatDangerousRcutValue(defaultRcut)
590	+
591	+	haveDefaultCutoffs = .true.
592	+	haveGtypeCutoffMap = .false.
593	+
594	+	end subroutine setCutoffs
595	+
596	+	subroutine cWasLame()
597	+
598	+	VisitCutoffsAfterComputing = .true.
599	+	return
600	+
601	+	end subroutine cWasLame
602	+
603	+	subroutine setCutoffPolicy(cutPolicy)
604	+
605	+	integer, intent(in) :: cutPolicy
606	+
607	+	cutoffPolicy = cutPolicy
608	+	haveCutoffPolicy = .true.
609	+	haveGtypeCutoffMap = .false.
610	+
611	+	end subroutine setCutoffPolicy
612	+
613	+	subroutine setElectrostaticMethod( thisESM )
614	+
615	+	integer, intent(in) :: thisESM
616	+
617	+	electrostaticSummationMethod = thisESM
618	+	haveElectrostaticSummationMethod = .true.
619	+
620	+	end subroutine setElectrostaticMethod
621	+
622	+	subroutine setSkinThickness( thisSkin )
623	+
624	+	real(kind=dp), intent(in) :: thisSkin
625	+
626	+	skinThickness = thisSkin
627	+	haveSkinThickness = .true.
628	+	haveGtypeCutoffMap = .false.
629	+
630	+	end subroutine setSkinThickness
631	+
632	+	subroutine setSimVariables()
633	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
634	+	SIM_uses_EAM = SimUsesEAM()
635	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
636	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
637	+	SIM_uses_PBC = SimUsesPBC()
638	+	SIM_uses_SC = SimUsesSC()
639	+
640	+	haveSIMvariables = .true.
641	+
642	+	return
643	+	end subroutine setSimVariables
644	+
645	+	subroutine doReadyCheck(error)
646	+	integer, intent(out) :: error
647	+	integer :: myStatus
648	+
649	+	error = 0
650	+
651	+	if (.not. haveInteractionHash) then
652	+	call createInteractionHash()
653		endif
654
655	<	if (.not. haveSIMvariables) then
656	<	call setSimVariables()
655	>	if (.not. haveGtypeCutoffMap) then
656	>	call createGtypeCutoffMap()
657		endif
658
659	<	if (.not. haveRlist) then
660	<	write(default_error, *) 'rList has not been set in doForces!'
661	<	error = -1
662	<	return
659	>	if (VisitCutoffsAfterComputing) then
660	>	call set_switch(largestRcut, largestRcut)
661	>	call setHmatDangerousRcutValue(largestRcut)
662	>	call setCutoffEAM(largestRcut)
663	>	call setCutoffSC(largestRcut)
664	>	VisitCutoffsAfterComputing = .false.
665		endif
666
667	+	if (.not. haveSIMvariables) then
668	+	call setSimVariables()
669	+	endif
670	+
671		if (.not. haveNeighborList) then
672		write(default_error, *) 'neighbor list has not been initialized in doForces!'
673		error = -1
674		return
675		end if
676	<
676	>
677		if (.not. haveSaneForceField) then
678		write(default_error, *) 'Force Field is not sane in doForces!'
679		error = -1
680		return
681		end if
682	<
682	>
683		#ifdef IS_MPI
684		if (.not. isMPISimSet()) then
685		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 221 | Line 689 | contains
689		#endif
690		return
691		end subroutine doReadyCheck
224	–
692
226	–	subroutine init_FF(use_RF_c, thisStat)
693
694	<	logical, intent(in) :: use_RF_c
694	>	subroutine init_FF(thisStat)
695
696		integer, intent(out) :: thisStat
697		integer :: my_status, nMatches
698		integer, pointer :: MatchList(:) => null()
233	–	real(kind=dp) :: rcut, rrf, rt, dielect
699
700		!! assume things are copacetic, unless they aren't
701		thisStat = 0
702
238	–	!! Fortran's version of a cast:
239	–	FF_uses_RF = use_RF_c
240	–
703		!! init_FF is called *after* all of the atom types have been
704		!! defined in atype_module using the new_atype subroutine.
705		!!
706		!! this will scan through the known atypes and figure out what
707		!! interactions are used by the force field.
708	<
709	<	FF_uses_LJ = .false.
710	<	FF_uses_sticky = .false.
711	<	FF_uses_charges = .false.
250	<	FF_uses_dipoles = .false.
251	<	FF_uses_GB = .false.
708	>
709	>	FF_uses_DirectionalAtoms = .false.
710	>	FF_uses_Dipoles = .false.
711	>	FF_uses_GayBerne = .false.
712		FF_uses_EAM = .false.
713	+	FF_uses_SC = .false.
714	+
715	+	call getMatchingElementList(atypes, "is_Directional", .true., &
716	+	nMatches, MatchList)
717	+	if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
718	+
719	+	call getMatchingElementList(atypes, "is_Dipole", .true., &
720	+	nMatches, MatchList)
721	+	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
722
723	<	call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
724	<	if (nMatches .gt. 0) FF_uses_LJ = .true.
725	<
726	<	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	<
723	>	call getMatchingElementList(atypes, "is_GayBerne", .true., &
724	>	nMatches, MatchList)
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.
729	<
730	<	!! Assume sanity (for the sake of argument)
729	>
730	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
731	>	if (nMatches .gt. 0) FF_uses_SC = .true.
732	>
733	>
734		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
735
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
300	–
736		if (FF_uses_EAM) then
737	<	call init_EAM_FF(my_status)
737	>	call init_EAM_FF(my_status)
738		if (my_status /= 0) then
739		write(default_error, *) "init_EAM_FF returned a bad status"
740		thisStat = -1
#	Line 308 | Line 743 | contains
743		end if
744		endif
745
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	–
746		if (.not. haveNeighborList) then
747		!! Create neighbor lists
748		call expandNeighborList(nLocal, my_status)
#	Line 329 | Line 752 | contains
752		return
753		endif
754		haveNeighborList = .true.
755	<	endif
756	<
755	>	endif
756	>
757		end subroutine init_FF
335	–
758
759	+
760		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
761		!------------------------------------------------------------->
762	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
762	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
763		do_pot_c, do_stress_c, error)
764		!! Position array provided by C, dimensioned by getNlocal
765		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 345 | Line 768 | contains
768		!! Rotation Matrix for each long range particle in simulation.
769		real( kind = dp), dimension(9, nLocal) :: A
770		!! Unit vectors for dipoles (lab frame)
771	<	real( kind = dp ), dimension(3,nLocal) :: u_l
771	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
772		!! Force array provided by C, dimensioned by getNlocal
773		real ( kind = dp ), dimension(3,nLocal) :: f
774		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 353 | Line 776 | contains
776
777		!! Stress Tensor
778		real( kind = dp), dimension(9) :: tau
779	<	real ( kind = dp ) :: pot
779	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
780		logical ( kind = 2) :: do_pot_c, do_stress_c
781		logical :: do_pot
782		logical :: do_stress
783		logical :: in_switching_region
784		#ifdef IS_MPI
785	<	real( kind = DP ) :: pot_local
785	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
786		integer :: nAtomsInRow
787		integer :: nAtomsInCol
788		integer :: nprocs
#	Line 374 | Line 797 | contains
797		integer :: nlist
798		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
799		real( kind = DP ) :: sw, dswdr, swderiv, mf
800	+	real( kind = DP ) :: rVal
801		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
802		real(kind=dp) :: rfpot, mu_i, virial
803	+	real(kind=dp):: rCut
804		integer :: me_i, me_j, n_in_i, n_in_j
805		logical :: is_dp_i
806		integer :: neighborListSize
#	Line 383 | Line 808 | contains
808		integer :: localError
809		integer :: propPack_i, propPack_j
810		integer :: loopStart, loopEnd, loop
811	+	integer :: iHash
812	+	integer :: i1
813	+
814
387	–	real(kind=dp) :: listSkin = 1.0
388	–
815		!! initialize local variables
816	<
816	>
817		#ifdef IS_MPI
818		pot_local = 0.0_dp
819		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 397 | Line 823 | contains
823		#else
824		natoms = nlocal
825		#endif
826	<
826	>
827		call doReadyCheck(localError)
828		if ( localError .ne. 0 ) then
829		call handleError("do_force_loop", "Not Initialized")
#	Line 405 | Line 831 | contains
831		return
832		end if
833		call zero_work_arrays()
834	<
834	>
835		do_pot = do_pot_c
836		do_stress = do_stress_c
837	<
837	>
838		! Gather all information needed by all force loops:
839	<
839	>
840		#ifdef IS_MPI
841	<
841	>
842		call gather(q, q_Row, plan_atom_row_3d)
843		call gather(q, q_Col, plan_atom_col_3d)
844
845		call gather(q_group, q_group_Row, plan_group_row_3d)
846		call gather(q_group, q_group_Col, plan_group_col_3d)
847	<
848	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
849	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
850	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
851	<
847	>
848	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
849	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
850	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
851	>
852		call gather(A, A_Row, plan_atom_row_rotation)
853		call gather(A, A_Col, plan_atom_col_rotation)
854		endif
855	<
855	>
856		#endif
857	<
857	>
858		!! Begin force loop timing:
859		#ifdef PROFILE
860		call cpu_time(forceTimeInitial)
861		nloops = nloops + 1
862		#endif
863	<
863	>
864		loopEnd = PAIR_LOOP
865		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
866		loopStart = PREPAIR_LOOP
#	Line 448 | Line 874 | contains
874		! (but only on the first time through):
875		if (loop .eq. loopStart) then
876		#ifdef IS_MPI
877	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
878	<	update_nlist)
877	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
878	>	update_nlist)
879		#else
880	<	call checkNeighborList(nGroups, q_group, listSkin, &
881	<	update_nlist)
880	>	call checkNeighborList(nGroups, q_group, skinThickness, &
881	>	update_nlist)
882		#endif
883		endif
884	<
884	>
885		if (update_nlist) then
886		!! save current configuration and construct neighbor list
887		#ifdef IS_MPI
#	Line 466 | Line 892 | contains
892		neighborListSize = size(list)
893		nlist = 0
894		endif
895	<
895	>
896		istart = 1
897		#ifdef IS_MPI
898		iend = nGroupsInRow
#	Line 476 | Line 902 | contains
902		outer: do i = istart, iend
903
904		if (update_nlist) point(i) = nlist + 1
905	<
905	>
906		n_in_i = groupStartRow(i+1) - groupStartRow(i)
907	<
907	>
908		if (update_nlist) then
909		#ifdef IS_MPI
910		jstart = 1
#	Line 493 | Line 919 | contains
919		! make sure group i has neighbors
920		if (jstart .gt. jend) cycle outer
921		endif
922	<
922	>
923		do jnab = jstart, jend
924		if (update_nlist) then
925		j = jnab
#	Line 502 | Line 928 | contains
928		endif
929
930		#ifdef IS_MPI
931	+	me_j = atid_col(j)
932		call get_interatomic_vector(q_group_Row(:,i), &
933		q_group_Col(:,j), d_grp, rgrpsq)
934		#else
935	+	me_j = atid(j)
936		call get_interatomic_vector(q_group(:,i), &
937		q_group(:,j), d_grp, rgrpsq)
938	<	#endif
938	>	#endif
939
940	<	if (rgrpsq < rlistsq) then
940	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
941		if (update_nlist) then
942		nlist = nlist + 1
943	<
943	>
944		if (nlist > neighborListSize) then
945		#ifdef IS_MPI
946		call expandNeighborList(nGroupsInRow, listerror)
#	Line 526 | Line 954 | contains
954		end if
955		neighborListSize = size(list)
956		endif
957	<
957	>
958		list(nlist) = j
959		endif
960	<
961	<	if (loop .eq. PAIR_LOOP) then
962	<	vij = 0.0d0
963	<	fij(1:3) = 0.0d0
964	<	endif
965	<
966	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
967	<	in_switching_region)
968	<
969	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
542	<
543	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
960	>
961	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
962	>
963	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
964	>	if (loop .eq. PAIR_LOOP) then
965	>	vij = 0.0_dp
966	>	fij(1) = 0.0_dp
967	>	fij(2) = 0.0_dp
968	>	fij(3) = 0.0_dp
969	>	endif
970
971	<	atom1 = groupListRow(ia)
971	>	call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
972
973	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
973	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
974	>
975	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
976
977	<	atom2 = groupListCol(jb)
977	>	atom1 = groupListRow(ia)
978
979	<	if (skipThisPair(atom1, atom2)) cycle inner
980	<
981	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
982	<	d_atm(1:3) = d_grp(1:3)
983	<	ratmsq = rgrpsq
984	<	else
979	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
980	>
981	>	atom2 = groupListCol(jb)
982	>
983	>	if (skipThisPair(atom1, atom2))  cycle inner
984	>
985	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
986	>	d_atm(1) = d_grp(1)
987	>	d_atm(2) = d_grp(2)
988	>	d_atm(3) = d_grp(3)
989	>	ratmsq = rgrpsq
990	>	else
991		#ifdef IS_MPI
992	<	call get_interatomic_vector(q_Row(:,atom1), &
993	<	q_Col(:,atom2), d_atm, ratmsq)
992	>	call get_interatomic_vector(q_Row(:,atom1), &
993	>	q_Col(:,atom2), d_atm, ratmsq)
994		#else
995	<	call get_interatomic_vector(q(:,atom1), &
996	<	q(:,atom2), d_atm, ratmsq)
995	>	call get_interatomic_vector(q(:,atom1), &
996	>	q(:,atom2), d_atm, ratmsq)
997		#endif
998	<	endif
999	<
1000	<	if (loop .eq. PREPAIR_LOOP) then
998	>	endif
999	>
1000	>	if (loop .eq. PREPAIR_LOOP) then
1001		#ifdef IS_MPI
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_local)
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_local)
1005		#else
1006	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1007	<	rgrpsq, d_grp, do_pot, do_stress, &
1008	<	u_l, A, f, t, pot)
1006	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1007	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1008	>	eFrame, A, f, t, pot)
1009		#endif
1010	<	else
1010	>	else
1011		#ifdef IS_MPI
1012	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1013	<	do_pot, &
1014	<	u_l, A, f, t, pot_local, vpair, fpair)
1012	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1013	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1014	>	fpair, d_grp, rgrp, rCut)
1015		#else
1016	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1017	<	do_pot,  &
1018	<	u_l, A, f, t, pot, vpair, fpair)
1016	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1017	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1018	>	d_grp, rgrp, rCut)
1019		#endif
1020	+	vij = vij + vpair
1021	+	fij(1) = fij(1) + fpair(1)
1022	+	fij(2) = fij(2) + fpair(2)
1023	+	fij(3) = fij(3) + fpair(3)
1024	+	endif
1025	+	enddo inner
1026	+	enddo
1027
1028	<	vij = vij + vpair
1029	<	fij(1:3) = fij(1:3) + fpair(1:3)
1030	<	endif
1031	<	enddo inner
1032	<	enddo
1033	<
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)
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)
1028	>	if (loop .eq. PAIR_LOOP) then
1029	>	if (in_switching_region) then
1030	>	swderiv = vij*dswdr/rgrp
1031	>	fij(1) = fij(1) + swderiv*d_grp(1)
1032	>	fij(2) = fij(2) + swderiv*d_grp(2)
1033	>	fij(3) = fij(3) + swderiv*d_grp(3)
1034	>
1035	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1036	>	atom1=groupListRow(ia)
1037	>	mf = mfactRow(atom1)
1038		#ifdef IS_MPI
1039	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1040	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1041	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1039	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1040	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1041	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1042		#else
1043	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1044	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1045	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1043	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1044	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1045	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1046		#endif
1047	<	enddo
1048	<
1049	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1050	<	atom2=groupListCol(jb)
1051	<	mf = mfactCol(atom2)
1047	>	enddo
1048	>
1049	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1050	>	atom2=groupListCol(jb)
1051	>	mf = mfactCol(atom2)
1052		#ifdef IS_MPI
1053	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1054	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1055	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1053	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1054	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1055	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1056		#else
1057	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1058	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1059	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1057	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1058	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1059	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1060		#endif
1061	<	enddo
1061	>	enddo
1062	>	endif
1063	>
1064	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1065		endif
628	–
629	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1066		endif
1067	<	end if
1067	>	endif
1068		enddo
1069	+
1070		enddo outer
1071	<
1071	>
1072		if (update_nlist) then
1073		#ifdef IS_MPI
1074		point(nGroupsInRow + 1) = nlist + 1
#	Line 645 | Line 1082 | contains
1082		update_nlist = .false.
1083		endif
1084		endif
1085	<
1085	>
1086		if (loop .eq. PREPAIR_LOOP) then
1087		call do_preforce(nlocal, pot)
1088		endif
1089	<
1089	>
1090		enddo
1091	<
1091	>
1092		!! Do timing
1093		#ifdef PROFILE
1094		call cpu_time(forceTimeFinal)
1095		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1096		#endif
1097	<
1097	>
1098		#ifdef IS_MPI
1099		!!distribute forces
1100	<
1100	>
1101		f_temp = 0.0_dp
1102		call scatter(f_Row,f_temp,plan_atom_row_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		f_temp = 0.0_dp
1108		call scatter(f_Col,f_temp,plan_atom_col_3d)
1109		do i = 1,nlocal
1110		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1111		end do
1112	<
1113	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
1112	>
1113	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1114		t_temp = 0.0_dp
1115		call scatter(t_Row,t_temp,plan_atom_row_3d)
1116		do i = 1,nlocal
#	Line 681 | Line 1118 | contains
1118		end do
1119		t_temp = 0.0_dp
1120		call scatter(t_Col,t_temp,plan_atom_col_3d)
1121	<
1121	>
1122		do i = 1,nlocal
1123		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1124		end do
1125		endif
1126	<
1126	>
1127		if (do_pot) then
1128		! scatter/gather pot_row into the members of my column
1129	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1130	<
1129	>	do i = 1,LR_POT_TYPES
1130	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1131	>	end do
1132		! scatter/gather pot_local into all other procs
1133		! add resultant to get total pot
1134		do i = 1, nlocal
1135	<	pot_local = pot_local + pot_Temp(i)
1135	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1136	>	+ pot_Temp(1:LR_POT_TYPES,i)
1137		enddo
1138	<
1138	>
1139		pot_Temp = 0.0_DP
1140	<
1141	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1140	>	do i = 1,LR_POT_TYPES
1141	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1142	>	end do
1143		do i = 1, nlocal
1144	<	pot_local = pot_local + pot_Temp(i)
1144	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1145	>	+ pot_Temp(1:LR_POT_TYPES,i)
1146		enddo
1147	<
1147	>
1148		endif
1149		#endif
1150	<
1151	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1152	<
712	<	if (FF_uses_RF .and. SIM_uses_RF) then
1150	>
1151	>	if (SIM_requires_postpair_calc) then
1152	>	do i = 1, nlocal
1153
1154	<	#ifdef IS_MPI
1155	<	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
1154	>	! we loop only over the local atoms, so we don't need row and column
1155	>	! lookups for the types
1156
1157	<	do i = 1, nLocal
1158	<
1159	<	rfpot = 0.0_DP
1157	>	me_i = atid(i)
1158	>
1159	>	! is the atom electrostatic?  See if it would have an
1160	>	! electrostatic interaction with itself
1161	>	iHash = InteractionHash(me_i,me_i)
1162	>
1163	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1164		#ifdef IS_MPI
1165	<	me_i = atid_row(i)
1165	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1166	>	t, do_pot)
1167		#else
1168	<	me_i = atid(i)
1168	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1169	>	t, do_pot)
1170		#endif
1171	+	endif
1172	+
1173	+
1174	+	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1175
1176	<	if (PropertyMap(me_i)%is_DP) then
1176	>	! loop over the excludes to accumulate RF stuff we've
1177	>	! left out of the normal pair loop
1178	>
1179	>	do i1 = 1, nSkipsForAtom(i)
1180	>	j = skipsForAtom(i, i1)
1181
1182	<	mu_i = PropertyMap(me_i)%dipole_moment
1183	<
1184	<	!! The reaction field needs to include a self contribution
1185	<	!! to the field:
1186	<	call accumulate_self_rf(i, mu_i, u_l)
738	<	!! Get the reaction field contribution to the
739	<	!! potential and torques:
740	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1182	>	! prevent overcounting of the skips
1183	>	if (i.lt.j) then
1184	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1185	>	rVal = sqrt(ratmsq)
1186	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1187		#ifdef IS_MPI
1188	<	pot_local = pot_local + rfpot
1188	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1189	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1190		#else
1191	<	pot = pot + rfpot
1192	<
1191	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1192	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1193		#endif
1194	<	endif
1195	<	enddo
1196	<	endif
1194	>	endif
1195	>	enddo
1196	>	endif
1197	>	enddo
1198		endif
1199
752	–
1200		#ifdef IS_MPI
1201
1202		if (do_pot) then
1203	<	pot = pot + pot_local
1204	<	!! we assume the c code will do the allreduce to get the total potential
1205	<	!! we could do it right here if we needed to...
1203	>	#ifdef SINGLE_PRECISION
1204	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1205	>	mpi_comm_world,mpi_err)
1206	>	#else
1207	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1208	>	mpi_comm_world,mpi_err)
1209	>	#endif
1210		endif
1211
1212		if (do_stress) then
1213	+	#ifdef SINGLE_PRECISION
1214	+	call mpi_allreduce(tau_Temp, tau, 9,mpi_real,mpi_sum, &
1215	+	mpi_comm_world,mpi_err)
1216	+	call mpi_allreduce(virial_Temp, virial,1,mpi_real,mpi_sum, &
1217	+	mpi_comm_world,mpi_err)
1218	+	#else
1219		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1220		mpi_comm_world,mpi_err)
1221		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1222		mpi_comm_world,mpi_err)
1223	+	#endif
1224		endif
1225
1226		#else
#	Line 773 | Line 1231 | contains
1231		endif
1232
1233		#endif
1234	<
1234	>
1235		end subroutine do_force_loop
1236	<
1236	>
1237		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1238	<	u_l, A, f, t, pot, vpair, fpair)
1238	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1239
1240	<	real( kind = dp ) :: pot, vpair, sw
1240	>	real( kind = dp ) :: vpair, sw
1241	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1242		real( kind = dp ), dimension(3) :: fpair
1243		real( kind = dp ), dimension(nLocal)   :: mfact
1244	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1244	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1245		real( kind = dp ), dimension(9,nLocal) :: A
1246		real( kind = dp ), dimension(3,nLocal) :: f
1247		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 790 | Line 1249 | contains
1249		logical, intent(inout) :: do_pot
1250		integer, intent(in) :: i, j
1251		real ( kind = dp ), intent(inout) :: rijsq
1252	<	real ( kind = dp )                :: r
1252	>	real ( kind = dp ), intent(inout) :: r_grp
1253		real ( kind = dp ), intent(inout) :: d(3)
1254	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1255	+	real ( kind = dp ), intent(inout) :: rCut
1256	+	real ( kind = dp ) :: r
1257	+	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1258		integer :: me_i, me_j
1259	+	integer :: k
1260
1261	+	integer :: iHash
1262	+
1263		r = sqrt(rijsq)
1264	<	vpair = 0.0d0
1265	<	fpair(1:3) = 0.0d0
1264	>
1265	>	vpair = 0.0_dp
1266	>	fpair(1:3) = 0.0_dp
1267
1268		#ifdef IS_MPI
1269		me_i = atid_row(i)
#	Line 805 | Line 1272 | contains
1272		me_i = atid(i)
1273		me_j = atid(j)
1274		#endif
1275	+
1276	+	iHash = InteractionHash(me_i, me_j)
1277
1278	<	if (FF_uses_LJ .and. SIM_uses_LJ) then
1279	<
1280	<	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	<
1278	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1279	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1280	>	pot(VDW_POT), f, do_pot)
1281		endif
1282
1283	<	if (FF_uses_charges .and. SIM_uses_charges) then
1284	<
1285	<	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	<
1283	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1284	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1285	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1286		endif
1287
1288	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1289	<
1290	<	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
1291	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
1292	<	do_pot)
1293	<	if (FF_uses_RF .and. SIM_uses_RF) then
1294	<	call accumulate_rf(i, j, r, u_l, sw)
1295	<	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
1296	<	endif
1297	<	endif
1288	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1289	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1290	>	pot(HB_POT), A, f, t, do_pot)
1291	>	endif
1292	>
1293	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1294	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1295	>	pot(HB_POT), A, f, t, do_pot)
1296	>	endif
1297	>
1298	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1299	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1300	>	pot(VDW_POT), A, f, t, do_pot)
1301	>	endif
1302	>
1303	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1304	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1305	>	pot(VDW_POT), A, f, t, do_pot)
1306	>	endif
1307	>
1308	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1309	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1310	>	pot(METALLIC_POT), f, do_pot)
1311	>	endif
1312	>
1313	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1314	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1315	>	pot(VDW_POT), A, f, t, do_pot)
1316	>	endif
1317	>
1318	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1319	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1320	>	pot(VDW_POT), A, f, t, do_pot)
1321	>	endif
1322
1323	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1324	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1325	+	pot(METALLIC_POT), f, do_pot)
1326		endif
1327	+
1328	+	end subroutine do_pair
1329
1330	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1330	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1331	>	do_pot, do_stress, eFrame, A, f, t, pot)
1332
1333	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1334	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
1335	<	do_pot)
1336	<	endif
1333	>	real( kind = dp ) :: sw
1334	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1335	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1336	>	real (kind=dp), dimension(9,nLocal) :: A
1337	>	real (kind=dp), dimension(3,nLocal) :: f
1338	>	real (kind=dp), dimension(3,nLocal) :: t
1339
1340	<	endif
1340	>	logical, intent(inout) :: do_pot, do_stress
1341	>	integer, intent(in) :: i, j
1342	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1343	>	real ( kind = dp )                :: r, rc
1344	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1345
1346	+	integer :: me_i, me_j, iHash
1347
1348	<	if (FF_uses_GB .and. SIM_uses_GB) then
1349	<
1350	<	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
1351	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
1352	<	do_pot)
1353	<	endif
1348	>	r = sqrt(rijsq)
1349	>
1350	>	#ifdef IS_MPI
1351	>	me_i = atid_row(i)
1352	>	me_j = atid_col(j)
1353	>	#else
1354	>	me_i = atid(i)
1355	>	me_j = atid(j)
1356	>	#endif
1357
1358	+	iHash = InteractionHash(me_i, me_j)
1359	+
1360	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1361	+	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1362		endif
1363	<
1364	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1365	<
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	<
1363	>
1364	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1365	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1366		endif
1367
1368	<	end subroutine do_pair
1368	>	end subroutine do_prepair
1369
868	–	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
869	–	do_pot, do_stress, u_l, A, f, t, pot)
1370
1371	<	real( kind = dp ) :: pot, sw
1372	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1373	<	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	<
1371	>	subroutine do_preforce(nlocal,pot)
1372	>	integer :: nlocal
1373	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1374
1375	<	r = sqrt(rijsq)
1376	<	if (SIM_uses_molecular_cutoffs) then
890	<	rc = sqrt(rcijsq)
891	<	else
892	<	rc = r
1375	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1376	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1377		endif
1378	<
1378	>	if (FF_uses_SC .and. SIM_uses_SC) then
1379	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1380	>	endif
1381	>	end subroutine do_preforce
1382
1383	<	#ifdef IS_MPI
1384	<	me_i = atid_row(i)
1385	<	me_j = atid_col(j)
1386	<	#else
1387	<	me_i = atid(i)
1388	<	me_j = atid(j)
1389	<	#endif
1390	<
1391	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1392	<
1393	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1394	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1395	<
1396	<	endif
1397	<
1398	<	end subroutine do_prepair
1399	<
1400	<
1401	<	subroutine do_preforce(nlocal,pot)
1402	<	integer :: nlocal
1403	<	real( kind = dp ) :: pot
1404	<
1405	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1406	<	call calc_EAM_preforce_Frho(nlocal,pot)
1407	<	endif
1408	<
1409	<
1410	<	end subroutine do_preforce
1411	<
1412	<
1413	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1414	<
1415	<	real (kind = dp), dimension(3) :: q_i
1416	<	real (kind = dp), dimension(3) :: q_j
1417	<	real ( kind = dp ), intent(out) :: r_sq
1418	<	real( kind = dp ) :: d(3), scaled(3)
1419	<	integer i
1420	<
1421	<	d(1:3) = q_j(1:3) - q_i(1:3)
1422	<
1423	<	! Wrap back into periodic box if necessary
1424	<	if ( SIM_uses_PBC ) then
1425	<
1426	<	if( .not.boxIsOrthorhombic ) then
1427	<	! calc the scaled coordinates.
1428	<
1429	<	scaled = matmul(HmatInv, d)
1430	<
1431	<	! wrap the scaled coordinates
1432	<
1433	<	scaled = scaled  - anint(scaled)
1434	<
1435	<
1436	<	! calc the wrapped real coordinates from the wrapped scaled
1437	<	! coordinates
1438	<
1439	<	d = matmul(Hmat,scaled)
1440	<
1441	<	else
1442	<	! calc the scaled coordinates.
1443	<
1444	<	do i = 1, 3
1445	<	scaled(i) = d(i) * HmatInv(i,i)
1446	<
1447	<	! wrap the scaled coordinates
1448	<
1449	<	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	<
1383	>
1384	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1385	>
1386	>	real (kind = dp), dimension(3) :: q_i
1387	>	real (kind = dp), dimension(3) :: q_j
1388	>	real ( kind = dp ), intent(out) :: r_sq
1389	>	real( kind = dp ) :: d(3), scaled(3)
1390	>	integer i
1391	>
1392	>	d(1) = q_j(1) - q_i(1)
1393	>	d(2) = q_j(2) - q_i(2)
1394	>	d(3) = q_j(3) - q_i(3)
1395	>
1396	>	! Wrap back into periodic box if necessary
1397	>	if ( SIM_uses_PBC ) then
1398	>
1399	>	if( .not.boxIsOrthorhombic ) then
1400	>	! calc the scaled coordinates.
1401	>	! scaled = matmul(HmatInv, d)
1402	>
1403	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1404	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1405	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1406	>
1407	>	! wrap the scaled coordinates
1408	>
1409	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1410	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1411	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1412	>
1413	>	! calc the wrapped real coordinates from the wrapped scaled
1414	>	! coordinates
1415	>	! d = matmul(Hmat,scaled)
1416	>	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1417	>	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1418	>	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1419	>
1420	>	else
1421	>	! calc the scaled coordinates.
1422	>
1423	>	scaled(1) = d(1) * HmatInv(1,1)
1424	>	scaled(2) = d(2) * HmatInv(2,2)
1425	>	scaled(3) = d(3) * HmatInv(3,3)
1426	>
1427	>	! wrap the scaled coordinates
1428	>
1429	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1430	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1431	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1432	>
1433	>	! calc the wrapped real coordinates from the wrapped scaled
1434	>	! coordinates
1435	>
1436	>	d(1) = scaled(1)*Hmat(1,1)
1437	>	d(2) = scaled(2)*Hmat(2,2)
1438	>	d(3) = scaled(3)*Hmat(3,3)
1439	>
1440	>	endif
1441	>
1442	>	endif
1443	>
1444	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1445	>
1446	>	end subroutine get_interatomic_vector
1447	>
1448	>	subroutine zero_work_arrays()
1449	>
1450		#ifdef IS_MPI
980	–
981	–	q_Row = 0.0_dp
982	–	q_Col = 0.0_dp
1451
1452	<	q_group_Row = 0.0_dp
1453	<	q_group_Col = 0.0_dp
1454	<
1455	<	u_l_Row = 0.0_dp
1456	<	u_l_Col = 0.0_dp
1457	<
1458	<	A_Row = 0.0_dp
1459	<	A_Col = 0.0_dp
1460	<
1461	<	f_Row = 0.0_dp
1462	<	f_Col = 0.0_dp
1463	<	f_Temp = 0.0_dp
1464	<
1465	<	t_Row = 0.0_dp
1466	<	t_Col = 0.0_dp
1467	<	t_Temp = 0.0_dp
1468	<
1469	<	pot_Row = 0.0_dp
1470	<	pot_Col = 0.0_dp
1471	<	pot_Temp = 0.0_dp
1472	<
1473	<	rf_Row = 0.0_dp
1474	<	rf_Col = 0.0_dp
1475	<	rf_Temp = 0.0_dp
1008	<
1452	>	q_Row = 0.0_dp
1453	>	q_Col = 0.0_dp
1454	>
1455	>	q_group_Row = 0.0_dp
1456	>	q_group_Col = 0.0_dp
1457	>
1458	>	eFrame_Row = 0.0_dp
1459	>	eFrame_Col = 0.0_dp
1460	>
1461	>	A_Row = 0.0_dp
1462	>	A_Col = 0.0_dp
1463	>
1464	>	f_Row = 0.0_dp
1465	>	f_Col = 0.0_dp
1466	>	f_Temp = 0.0_dp
1467	>
1468	>	t_Row = 0.0_dp
1469	>	t_Col = 0.0_dp
1470	>	t_Temp = 0.0_dp
1471	>
1472	>	pot_Row = 0.0_dp
1473	>	pot_Col = 0.0_dp
1474	>	pot_Temp = 0.0_dp
1475	>
1476		#endif
1477	<
1478	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1479	<	call clean_EAM()
1480	<	endif
1481	<
1482	<	rf = 0.0_dp
1483	<	tau_Temp = 0.0_dp
1484	<	virial_Temp = 0.0_dp
1485	<	end subroutine zero_work_arrays
1486	<
1487	<	function skipThisPair(atom1, atom2) result(skip_it)
1488	<	integer, intent(in) :: atom1
1489	<	integer, intent(in), optional :: atom2
1490	<	logical :: skip_it
1491	<	integer :: unique_id_1, unique_id_2
1492	<	integer :: me_i,me_j
1493	<	integer :: i
1494	<
1495	<	skip_it = .false.
1496	<
1497	<	!! there are a number of reasons to skip a pair or a particle
1498	<	!! mostly we do this to exclude atoms who are involved in short
1499	<	!! range interactions (bonds, bends, torsions), but we also need
1500	<	!! to exclude some overcounted interactions that result from
1501	<	!! the parallel decomposition
1035	<
1477	>
1478	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1479	>	call clean_EAM()
1480	>	endif
1481	>
1482	>	tau_Temp = 0.0_dp
1483	>	virial_Temp = 0.0_dp
1484	>	end subroutine zero_work_arrays
1485	>
1486	>	function skipThisPair(atom1, atom2) result(skip_it)
1487	>	integer, intent(in) :: atom1
1488	>	integer, intent(in), optional :: atom2
1489	>	logical :: skip_it
1490	>	integer :: unique_id_1, unique_id_2
1491	>	integer :: me_i,me_j
1492	>	integer :: i
1493	>
1494	>	skip_it = .false.
1495	>
1496	>	!! there are a number of reasons to skip a pair or a particle
1497	>	!! mostly we do this to exclude atoms who are involved in short
1498	>	!! range interactions (bonds, bends, torsions), but we also need
1499	>	!! to exclude some overcounted interactions that result from
1500	>	!! the parallel decomposition
1501	>
1502		#ifdef IS_MPI
1503	<	!! in MPI, we have to look up the unique IDs for each atom
1504	<	unique_id_1 = AtomRowToGlobal(atom1)
1503	>	!! in MPI, we have to look up the unique IDs for each atom
1504	>	unique_id_1 = AtomRowToGlobal(atom1)
1505		#else
1506	<	!! in the normal loop, the atom numbers are unique
1507	<	unique_id_1 = atom1
1506	>	!! in the normal loop, the atom numbers are unique
1507	>	unique_id_1 = atom1
1508		#endif
1509	<
1510	<	!! We were called with only one atom, so just check the global exclude
1511	<	!! list for this atom
1512	<	if (.not. present(atom2)) then
1513	<	do i = 1, nExcludes_global
1514	<	if (excludesGlobal(i) == unique_id_1) then
1515	<	skip_it = .true.
1516	<	return
1517	<	end if
1518	<	end do
1519	<	return
1520	<	end if
1521	<
1509	>
1510	>	!! We were called with only one atom, so just check the global exclude
1511	>	!! list for this atom
1512	>	if (.not. present(atom2)) then
1513	>	do i = 1, nExcludes_global
1514	>	if (excludesGlobal(i) == unique_id_1) then
1515	>	skip_it = .true.
1516	>	return
1517	>	end if
1518	>	end do
1519	>	return
1520	>	end if
1521	>
1522		#ifdef IS_MPI
1523	<	unique_id_2 = AtomColToGlobal(atom2)
1523	>	unique_id_2 = AtomColToGlobal(atom2)
1524		#else
1525	<	unique_id_2 = atom2
1525	>	unique_id_2 = atom2
1526		#endif
1527	<
1527	>
1528		#ifdef IS_MPI
1529	<	!! this situation should only arise in MPI simulations
1530	<	if (unique_id_1 == unique_id_2) then
1531	<	skip_it = .true.
1532	<	return
1533	<	end if
1534	<
1535	<	!! this prevents us from doing the pair on multiple processors
1536	<	if (unique_id_1 < unique_id_2) then
1537	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1538	<	skip_it = .true.
1539	<	return
1540	<	endif
1541	<	else
1542	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1543	<	skip_it = .true.
1544	<	return
1545	<	endif
1546	<	endif
1529	>	!! this situation should only arise in MPI simulations
1530	>	if (unique_id_1 == unique_id_2) then
1531	>	skip_it = .true.
1532	>	return
1533	>	end if
1534	>
1535	>	!! this prevents us from doing the pair on multiple processors
1536	>	if (unique_id_1 < unique_id_2) then
1537	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1538	>	skip_it = .true.
1539	>	return
1540	>	endif
1541	>	else
1542	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1543	>	skip_it = .true.
1544	>	return
1545	>	endif
1546	>	endif
1547		#endif
1548	<
1549	<	!! the rest of these situations can happen in all simulations:
1550	<	do i = 1, nExcludes_global
1551	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1552	<	(excludesGlobal(i) == unique_id_2)) then
1553	<	skip_it = .true.
1554	<	return
1555	<	endif
1556	<	enddo
1557	<
1558	<	do i = 1, nSkipsForAtom(atom1)
1559	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1560	<	skip_it = .true.
1561	<	return
1562	<	endif
1563	<	end do
1564	<
1565	<	return
1566	<	end function skipThisPair
1567	<
1568	<	function FF_UsesDirectionalAtoms() result(doesit)
1569	<	logical :: doesit
1570	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1571	<	FF_uses_GB .or. FF_uses_RF
1572	<	end function FF_UsesDirectionalAtoms
1573	<
1574	<	function FF_RequiresPrepairCalc() result(doesit)
1575	<	logical :: doesit
1576	<	doesit = FF_uses_EAM
1577	<	end function FF_RequiresPrepairCalc
1578	<
1113	<	function FF_RequiresPostpairCalc() result(doesit)
1114	<	logical :: doesit
1115	<	doesit = FF_uses_RF
1116	<	end function FF_RequiresPostpairCalc
1117	<
1548	>
1549	>	!! the rest of these situations can happen in all simulations:
1550	>	do i = 1, nExcludes_global
1551	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1552	>	(excludesGlobal(i) == unique_id_2)) then
1553	>	skip_it = .true.
1554	>	return
1555	>	endif
1556	>	enddo
1557	>
1558	>	do i = 1, nSkipsForAtom(atom1)
1559	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1560	>	skip_it = .true.
1561	>	return
1562	>	endif
1563	>	end do
1564	>
1565	>	return
1566	>	end function skipThisPair
1567	>
1568	>	function FF_UsesDirectionalAtoms() result(doesit)
1569	>	logical :: doesit
1570	>	doesit = FF_uses_DirectionalAtoms
1571	>	end function FF_UsesDirectionalAtoms
1572	>
1573	>	function FF_RequiresPrepairCalc() result(doesit)
1574	>	logical :: doesit
1575	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1576	>	.or. FF_uses_MEAM
1577	>	end function FF_RequiresPrepairCalc
1578	>
1579		#ifdef PROFILE
1580	<	function getforcetime() result(totalforcetime)
1581	<	real(kind=dp) :: totalforcetime
1582	<	totalforcetime = forcetime
1583	<	end function getforcetime
1580	>	function getforcetime() result(totalforcetime)
1581	>	real(kind=dp) :: totalforcetime
1582	>	totalforcetime = forcetime
1583	>	end function getforcetime
1584		#endif
1124	–
1125	–	!! This cleans componets of force arrays belonging only to fortran
1585
1586	<	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
1586	>	!! This cleans componets of force arrays belonging only to fortran
1587
1588	<	!! Interfaces for C programs to module....
1588	>	subroutine add_stress_tensor(dpair, fpair)
1589
1590	<	subroutine initFortranFF(use_RF_c, thisStat)
1155	<	use doForces, ONLY: init_FF
1156	<	logical, intent(in) :: use_RF_c
1590	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1591
1592	<	integer, intent(out) :: thisStat
1593	<	call init_FF(use_RF_c, thisStat)
1592	>	! because the d vector is the rj - ri vector, and
1593	>	! because fx, fy, fz are the force on atom i, we need a
1594	>	! negative sign here:
1595
1596	<	end subroutine initFortranFF
1596	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1597	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1598	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1599	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1600	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1601	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1602	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1603	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1604	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1605
1606	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1607	<	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
1606	>	virial_Temp = virial_Temp + &
1607	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1608
1609	<	!! Stress Tensor
1610	<	real( kind = dp), dimension(9) :: tau
1611	<	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
1609	>	end subroutine add_stress_tensor
1610	>
1611	>	end module doForces

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