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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2231 by chrisfen, Wed May 18 18:31:40 2005 UTC vs.
Revision 2917 by chrisfen, Mon Jul 3 13:18:43 2006 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.18 2005-05-18 18:31:40 chrisfen Exp $, $Date: 2005-05-18 18:31:40 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $
48	>	!! @version $Id: doForces.F90,v 1.84 2006-07-03 13:18:43 chrisfen Exp $, $Date: 2006-07-03 13:18:43 $, $Name: not supported by cvs2svn $, $Revision: 1.84 $
49
50
51		module doForces
#	Line 58 | Line 58 | module doForces
58		use lj
59		use sticky
60		use electrostatic_module
61	<	use reaction_field
62	<	use gb_pair
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 72 | 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
80	–	logical, save :: haveRlist = .false.
82		logical, save :: haveNeighborList = .false.
83		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
84		logical, save :: haveSaneForceField = .false.
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	+	logical, save :: do_box_dipole = .false.
93
94		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
95		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_Sticky
93	–	logical, save :: FF_uses_StickyPower
96		logical, save :: FF_uses_GayBerne
97		logical, save :: FF_uses_EAM
98	<	logical, save :: FF_uses_Shapes
99	<	logical, save :: FF_uses_FLARB
100	<	logical, save :: FF_uses_RF
98	>	logical, save :: FF_uses_SC
99	>	logical, save :: FF_uses_MEAM
100	>
101
102		logical, save :: SIM_uses_DirectionalAtoms
101	–	logical, save :: SIM_uses_LennardJones
102	–	logical, save :: SIM_uses_Electrostatics
103	–	logical, save :: SIM_uses_Charges
104	–	logical, save :: SIM_uses_Dipoles
105	–	logical, save :: SIM_uses_Quadrupoles
106	–	logical, save :: SIM_uses_Sticky
107	–	logical, save :: SIM_uses_StickyPower
108	–	logical, save :: SIM_uses_GayBerne
103		logical, save :: SIM_uses_EAM
104	<	logical, save :: SIM_uses_Shapes
105	<	logical, save :: SIM_uses_FLARB
112	<	logical, save :: SIM_uses_RF
104	>	logical, save :: SIM_uses_SC
105	>	logical, save :: SIM_uses_MEAM
106		logical, save :: SIM_requires_postpair_calc
107		logical, save :: SIM_requires_prepair_calc
108		logical, save :: SIM_uses_PBC
116	–	logical, save :: SIM_uses_molecular_cutoffs
109
110	<	real(kind=dp), save :: rlist, rlistsq
110	>	integer, save :: electrostaticSummationMethod
111	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
112
113	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
114	+	real(kind=dp), save :: skinThickness
115	+	logical, save :: defaultDoShift
116	+
117		public :: init_FF
118	+	public :: setCutoffs
119	+	public :: cWasLame
120	+	public :: setElectrostaticMethod
121	+	public :: setBoxDipole
122	+	public :: getBoxDipole
123	+	public :: setCutoffPolicy
124	+	public :: setSkinThickness
125		public :: do_force_loop
122	–	public :: setRlistDF
126
127		#ifdef PROFILE
128		public :: getforcetime
#	Line 127 | Line 130 | module doForces
130		real :: forceTimeInitial, forceTimeFinal
131		integer :: nLoops
132		#endif
133	+
134	+	!! Variables for cutoff mapping and interaction mapping
135	+	! Bit hash to determine pair-pair interactions.
136	+	integer, dimension(:,:), allocatable :: InteractionHash
137	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
138	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
139	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
140
141	<	type :: Properties
142	<	logical :: is_Directional   = .false.
133	<	logical :: is_LennardJones  = .false.
134	<	logical :: is_Electrostatic = .false.
135	<	logical :: is_Charge        = .false.
136	<	logical :: is_Dipole        = .false.
137	<	logical :: is_Quadrupole    = .false.
138	<	logical :: is_Sticky        = .false.
139	<	logical :: is_StickyPower   = .false.
140	<	logical :: is_GayBerne      = .false.
141	<	logical :: is_EAM           = .false.
142	<	logical :: is_Shape         = .false.
143	<	logical :: is_FLARB         = .false.
144	<	end type Properties
141	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
142	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
143
144	<	type(Properties), dimension(:),allocatable :: PropertyMap
144	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
145	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
146	>	type ::gtypeCutoffs
147	>	real(kind=dp) :: rcut
148	>	real(kind=dp) :: rcutsq
149	>	real(kind=dp) :: rlistsq
150	>	end type gtypeCutoffs
151	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
152
153	+	real(kind=dp), dimension(3) :: boxDipole
154	+
155		contains
156
157	<	subroutine setRlistDF( this_rlist )
151	<
152	<	real(kind=dp) :: this_rlist
153	<
154	<	rlist = this_rlist
155	<	rlistsq = rlist * rlist
156	<
157	<	haveRlist = .true.
158	<
159	<	end subroutine setRlistDF
160	<
161	<	subroutine createPropertyMap(status)
157	>	subroutine createInteractionHash()
158		integer :: nAtypes
163	–	integer :: status
159		integer :: i
160	<	logical :: thisProperty
161	<	real (kind=DP) :: thisDPproperty
160	>	integer :: j
161	>	integer :: iHash
162	>	!! Test Types
163	>	logical :: i_is_LJ
164	>	logical :: i_is_Elect
165	>	logical :: i_is_Sticky
166	>	logical :: i_is_StickyP
167	>	logical :: i_is_GB
168	>	logical :: i_is_EAM
169	>	logical :: i_is_Shape
170	>	logical :: i_is_SC
171	>	logical :: i_is_MEAM
172	>	logical :: j_is_LJ
173	>	logical :: j_is_Elect
174	>	logical :: j_is_Sticky
175	>	logical :: j_is_StickyP
176	>	logical :: j_is_GB
177	>	logical :: j_is_EAM
178	>	logical :: j_is_Shape
179	>	logical :: j_is_SC
180	>	logical :: j_is_MEAM
181	>	real(kind=dp) :: myRcut
182
183	<	status = 0
184	<
183	>	if (.not. associated(atypes)) then
184	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
185	>	return
186	>	endif
187	>
188		nAtypes = getSize(atypes)
189	<
189	>
190		if (nAtypes == 0) then
191	<	status = -1
191	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
192		return
193		end if
194
195	<	if (.not. allocated(PropertyMap)) then
196	<	allocate(PropertyMap(nAtypes))
195	>	if (.not. allocated(InteractionHash)) then
196	>	allocate(InteractionHash(nAtypes,nAtypes))
197	>	else
198	>	deallocate(InteractionHash)
199	>	allocate(InteractionHash(nAtypes,nAtypes))
200		endif
201
202	+	if (.not. allocated(atypeMaxCutoff)) then
203	+	allocate(atypeMaxCutoff(nAtypes))
204	+	else
205	+	deallocate(atypeMaxCutoff)
206	+	allocate(atypeMaxCutoff(nAtypes))
207	+	endif
208	+
209		do i = 1, nAtypes
210	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
211	<	PropertyMap(i)%is_Directional = thisProperty
210	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
211	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
212	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
213	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
214	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
215	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
216	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
217	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
218	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
219
220	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
186	<	PropertyMap(i)%is_LennardJones = thisProperty
220	>	do j = i, nAtypes
221
222	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
223	<	PropertyMap(i)%is_Electrostatic = thisProperty
222	>	iHash = 0
223	>	myRcut = 0.0_dp
224
225	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
226	<	PropertyMap(i)%is_Charge = thisProperty
225	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
226	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
227	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
228	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
229	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
230	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
231	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
232	>	call getElementProperty(atypes, j, "is_SC", j_is_SC)
233	>	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
234
235	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
236	<	PropertyMap(i)%is_Dipole = thisProperty
235	>	if (i_is_LJ .and. j_is_LJ) then
236	>	iHash = ior(iHash, LJ_PAIR)
237	>	endif
238	>
239	>	if (i_is_Elect .and. j_is_Elect) then
240	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
241	>	endif
242	>
243	>	if (i_is_Sticky .and. j_is_Sticky) then
244	>	iHash = ior(iHash, STICKY_PAIR)
245	>	endif
246
247	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
248	<	PropertyMap(i)%is_Quadrupole = thisProperty
247	>	if (i_is_StickyP .and. j_is_StickyP) then
248	>	iHash = ior(iHash, STICKYPOWER_PAIR)
249	>	endif
250
251	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
252	<	PropertyMap(i)%is_Sticky = thisProperty
253	<
203	<	call getElementProperty(atypes, i, "is_StickyPower", thisProperty)
204	<	PropertyMap(i)%is_StickyPower = thisProperty
251	>	if (i_is_EAM .and. j_is_EAM) then
252	>	iHash = ior(iHash, EAM_PAIR)
253	>	endif
254
255	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
256	<	PropertyMap(i)%is_GayBerne = thisProperty
255	>	if (i_is_SC .and. j_is_SC) then
256	>	iHash = ior(iHash, SC_PAIR)
257	>	endif
258
259	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
260	<	PropertyMap(i)%is_EAM = thisProperty
259	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
260	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
261	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
262
263	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
264	<	PropertyMap(i)%is_Shape = thisProperty
263	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
264	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
265	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
266
215	–	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
216	–	PropertyMap(i)%is_FLARB = thisProperty
217	–	end do
267
268	<	havePropertyMap = .true.
268	>	InteractionHash(i,j) = iHash
269	>	InteractionHash(j,i) = iHash
270
271	<	end subroutine createPropertyMap
271	>	end do
272
273	<	subroutine setSimVariables()
224	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
225	<	SIM_uses_LennardJones = SimUsesLennardJones()
226	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
227	<	SIM_uses_Charges = SimUsesCharges()
228	<	SIM_uses_Dipoles = SimUsesDipoles()
229	<	SIM_uses_Sticky = SimUsesSticky()
230	<	SIM_uses_StickyPower = SimUsesStickyPower()
231	<	SIM_uses_GayBerne = SimUsesGayBerne()
232	<	SIM_uses_EAM = SimUsesEAM()
233	<	SIM_uses_Shapes = SimUsesShapes()
234	<	SIM_uses_FLARB = SimUsesFLARB()
235	<	SIM_uses_RF = SimUsesRF()
236	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
237	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
238	<	SIM_uses_PBC = SimUsesPBC()
273	>	end do
274
275	<	haveSIMvariables = .true.
275	>	haveInteractionHash = .true.
276	>	end subroutine createInteractionHash
277
278	<	return
243	<	end subroutine setSimVariables
278	>	subroutine createGtypeCutoffMap()
279
280	<	subroutine doReadyCheck(error)
281	<	integer, intent(out) :: error
280	>	logical :: i_is_LJ
281	>	logical :: i_is_Elect
282	>	logical :: i_is_Sticky
283	>	logical :: i_is_StickyP
284	>	logical :: i_is_GB
285	>	logical :: i_is_EAM
286	>	logical :: i_is_Shape
287	>	logical :: i_is_SC
288	>	logical :: GtypeFound
289
290	<	integer :: myStatus
290	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
291	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
292	>	integer :: nGroupsInRow
293	>	integer :: nGroupsInCol
294	>	integer :: nGroupTypesRow,nGroupTypesCol
295	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
296	>	real(kind=dp) :: biggestAtypeCutoff
297
298	<	error = 0
298	>	if (.not. haveInteractionHash) then
299	>	call createInteractionHash()
300	>	endif
301	>	#ifdef IS_MPI
302	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
303	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
304	>	#endif
305	>	nAtypes = getSize(atypes)
306	>	! Set all of the initial cutoffs to zero.
307	>	atypeMaxCutoff = 0.0_dp
308	>	do i = 1, nAtypes
309	>	if (SimHasAtype(i)) then
310	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
311	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
312	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
313	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
314	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
315	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
316	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
317	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
318	>
319	>	if (haveDefaultCutoffs) then
320	>	atypeMaxCutoff(i) = defaultRcut
321	>	else
322	>	if (i_is_LJ) then
323	>	thisRcut = getSigma(i) * 2.5_dp
324	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	>	endif
326	>	if (i_is_Elect) then
327	>	thisRcut = defaultRcut
328	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	>	endif
330	>	if (i_is_Sticky) then
331	>	thisRcut = getStickyCut(i)
332	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	>	endif
334	>	if (i_is_StickyP) then
335	>	thisRcut = getStickyPowerCut(i)
336	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	>	endif
338	>	if (i_is_GB) then
339	>	thisRcut = getGayBerneCut(i)
340	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
341	>	endif
342	>	if (i_is_EAM) then
343	>	thisRcut = getEAMCut(i)
344	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
345	>	endif
346	>	if (i_is_Shape) then
347	>	thisRcut = getShapeCut(i)
348	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
349	>	endif
350	>	if (i_is_SC) then
351	>	thisRcut = getSCCut(i)
352	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
353	>	endif
354	>	endif
355	>
356	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
357	>	biggestAtypeCutoff = atypeMaxCutoff(i)
358	>	endif
359
360	<	if (.not. havePropertyMap) then
360	>	endif
361	>	enddo
362	>
363	>	istart = 1
364	>	jstart = 1
365	>	#ifdef IS_MPI
366	>	iend = nGroupsInRow
367	>	jend = nGroupsInCol
368	>	#else
369	>	iend = nGroups
370	>	jend = nGroups
371	>	#endif
372	>
373	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
374	>	if(.not.allocated(groupToGtypeRow)) then
375	>	!  allocate(groupToGtype(iend))
376	>	allocate(groupToGtypeRow(iend))
377	>	else
378	>	deallocate(groupToGtypeRow)
379	>	allocate(groupToGtypeRow(iend))
380	>	endif
381	>	if(.not.allocated(groupMaxCutoffRow)) then
382	>	allocate(groupMaxCutoffRow(iend))
383	>	else
384	>	deallocate(groupMaxCutoffRow)
385	>	allocate(groupMaxCutoffRow(iend))
386	>	end if
387
388	<	myStatus = 0
388	>	if(.not.allocated(gtypeMaxCutoffRow)) then
389	>	allocate(gtypeMaxCutoffRow(iend))
390	>	else
391	>	deallocate(gtypeMaxCutoffRow)
392	>	allocate(gtypeMaxCutoffRow(iend))
393	>	endif
394
256	–	call createPropertyMap(myStatus)
395
396	<	if (myStatus .ne. 0) then
397	<	write(default_error, *) 'createPropertyMap failed in doForces!'
398	<	error = -1
399	<	return
396	>	#ifdef IS_MPI
397	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
398	>	if(.not.associated(groupToGtypeCol)) then
399	>	allocate(groupToGtypeCol(jend))
400	>	else
401	>	deallocate(groupToGtypeCol)
402	>	allocate(groupToGtypeCol(jend))
403	>	end if
404	>
405	>	if(.not.associated(groupMaxCutoffCol)) then
406	>	allocate(groupMaxCutoffCol(jend))
407	>	else
408	>	deallocate(groupMaxCutoffCol)
409	>	allocate(groupMaxCutoffCol(jend))
410	>	end if
411	>	if(.not.associated(gtypeMaxCutoffCol)) then
412	>	allocate(gtypeMaxCutoffCol(jend))
413	>	else
414	>	deallocate(gtypeMaxCutoffCol)
415	>	allocate(gtypeMaxCutoffCol(jend))
416	>	end if
417	>
418	>	groupMaxCutoffCol = 0.0_dp
419	>	gtypeMaxCutoffCol = 0.0_dp
420	>
421	>	#endif
422	>	groupMaxCutoffRow = 0.0_dp
423	>	gtypeMaxCutoffRow = 0.0_dp
424	>
425	>
426	>	!! first we do a single loop over the cutoff groups to find the
427	>	!! largest cutoff for any atypes present in this group.  We also
428	>	!! create gtypes at this point.
429	>
430	>	tol = 1.0e-6_dp
431	>	nGroupTypesRow = 0
432	>	nGroupTypesCol = 0
433	>	do i = istart, iend
434	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
435	>	groupMaxCutoffRow(i) = 0.0_dp
436	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
437	>	atom1 = groupListRow(ia)
438	>	#ifdef IS_MPI
439	>	me_i = atid_row(atom1)
440	>	#else
441	>	me_i = atid(atom1)
442	>	#endif
443	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
444	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
445	>	endif
446	>	enddo
447	>	if (nGroupTypesRow.eq.0) then
448	>	nGroupTypesRow = nGroupTypesRow + 1
449	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
450	>	groupToGtypeRow(i) = nGroupTypesRow
451	>	else
452	>	GtypeFound = .false.
453	>	do g = 1, nGroupTypesRow
454	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
455	>	groupToGtypeRow(i) = g
456	>	GtypeFound = .true.
457	>	endif
458	>	enddo
459	>	if (.not.GtypeFound) then
460	>	nGroupTypesRow = nGroupTypesRow + 1
461	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
462	>	groupToGtypeRow(i) = nGroupTypesRow
463	>	endif
464		endif
465	+	enddo
466	+
467	+	#ifdef IS_MPI
468	+	do j = jstart, jend
469	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
470	+	groupMaxCutoffCol(j) = 0.0_dp
471	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
472	+	atom1 = groupListCol(ja)
473	+
474	+	me_j = atid_col(atom1)
475	+
476	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
477	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
478	+	endif
479	+	enddo
480	+
481	+	if (nGroupTypesCol.eq.0) then
482	+	nGroupTypesCol = nGroupTypesCol + 1
483	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
484	+	groupToGtypeCol(j) = nGroupTypesCol
485	+	else
486	+	GtypeFound = .false.
487	+	do g = 1, nGroupTypesCol
488	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
489	+	groupToGtypeCol(j) = g
490	+	GtypeFound = .true.
491	+	endif
492	+	enddo
493	+	if (.not.GtypeFound) then
494	+	nGroupTypesCol = nGroupTypesCol + 1
495	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
496	+	groupToGtypeCol(j) = nGroupTypesCol
497	+	endif
498	+	endif
499	+	enddo
500	+
501	+	#else
502	+	! Set pointers to information we just found
503	+	nGroupTypesCol = nGroupTypesRow
504	+	groupToGtypeCol => groupToGtypeRow
505	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
506	+	groupMaxCutoffCol => groupMaxCutoffRow
507	+	#endif
508	+
509	+	!! allocate the gtypeCutoffMap here.
510	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
511	+	!! then we do a double loop over all the group TYPES to find the cutoff
512	+	!! map between groups of two types
513	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
514	+
515	+	do i = 1, nGroupTypesRow
516	+	do j = 1, nGroupTypesCol
517	+
518	+	select case(cutoffPolicy)
519	+	case(TRADITIONAL_CUTOFF_POLICY)
520	+	thisRcut = tradRcut
521	+	case(MIX_CUTOFF_POLICY)
522	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
523	+	case(MAX_CUTOFF_POLICY)
524	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
525	+	case default
526	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
527	+	return
528	+	end select
529	+	gtypeCutoffMap(i,j)%rcut = thisRcut
530	+
531	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
532	+
533	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
534	+
535	+	if (.not.haveSkinThickness) then
536	+	skinThickness = 1.0_dp
537	+	endif
538	+
539	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
540	+
541	+	! sanity check
542	+
543	+	if (haveDefaultCutoffs) then
544	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
545	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
546	+	endif
547	+	endif
548	+	enddo
549	+	enddo
550	+
551	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
552	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
553	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
554	+	#ifdef IS_MPI
555	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
556	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
557	+	#endif
558	+	groupMaxCutoffCol => null()
559	+	gtypeMaxCutoffCol => null()
560	+
561	+	haveGtypeCutoffMap = .true.
562	+	end subroutine createGtypeCutoffMap
563	+
564	+	subroutine setCutoffs(defRcut, defRsw)
565	+
566	+	real(kind=dp),intent(in) :: defRcut, defRsw
567	+	character(len = statusMsgSize) :: errMsg
568	+	integer :: localError
569	+
570	+	defaultRcut = defRcut
571	+	defaultRsw = defRsw
572	+
573	+	defaultDoShift = .false.
574	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
575	+
576	+	write(errMsg, *) &
577	+	'cutoffRadius and switchingRadius are set to the same', newline &
578	+	// tab, 'value.  OOPSE will use shifted ', newline &
579	+	// tab, 'potentials instead of switching functions.'
580	+
581	+	call handleInfo("setCutoffs", errMsg)
582	+
583	+	defaultDoShift = .true.
584	+
585	+	endif
586	+
587	+	localError = 0
588	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
589	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
590	+	call setCutoffEAM( defaultRcut )
591	+	call setCutoffSC( defaultRcut )
592	+	call set_switch(defaultRsw, defaultRcut)
593	+	call setHmatDangerousRcutValue(defaultRcut)
594	+
595	+	haveDefaultCutoffs = .true.
596	+	haveGtypeCutoffMap = .false.
597	+
598	+	end subroutine setCutoffs
599	+
600	+	subroutine cWasLame()
601	+
602	+	VisitCutoffsAfterComputing = .true.
603	+	return
604	+
605	+	end subroutine cWasLame
606	+
607	+	subroutine setCutoffPolicy(cutPolicy)
608	+
609	+	integer, intent(in) :: cutPolicy
610	+
611	+	cutoffPolicy = cutPolicy
612	+	haveCutoffPolicy = .true.
613	+	haveGtypeCutoffMap = .false.
614	+
615	+	end subroutine setCutoffPolicy
616	+
617	+	subroutine setBoxDipole()
618	+
619	+	do_box_dipole = .true.
620	+
621	+	end subroutine setBoxDipole
622	+
623	+	subroutine getBoxDipole( box_dipole )
624	+
625	+	real(kind=dp), intent(inout), dimension(3) :: box_dipole
626	+
627	+	box_dipole = boxDipole
628	+
629	+	end subroutine getBoxDipole
630	+
631	+	subroutine setElectrostaticMethod( thisESM )
632	+
633	+	integer, intent(in) :: thisESM
634	+
635	+	electrostaticSummationMethod = thisESM
636	+	haveElectrostaticSummationMethod = .true.
637	+
638	+	end subroutine setElectrostaticMethod
639	+
640	+	subroutine setSkinThickness( thisSkin )
641	+
642	+	real(kind=dp), intent(in) :: thisSkin
643	+
644	+	skinThickness = thisSkin
645	+	haveSkinThickness = .true.
646	+	haveGtypeCutoffMap = .false.
647	+
648	+	end subroutine setSkinThickness
649	+
650	+	subroutine setSimVariables()
651	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
652	+	SIM_uses_EAM = SimUsesEAM()
653	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
654	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
655	+	SIM_uses_PBC = SimUsesPBC()
656	+	SIM_uses_SC = SimUsesSC()
657	+
658	+	haveSIMvariables = .true.
659	+
660	+	return
661	+	end subroutine setSimVariables
662	+
663	+	subroutine doReadyCheck(error)
664	+	integer, intent(out) :: error
665	+	integer :: myStatus
666	+
667	+	error = 0
668	+
669	+	if (.not. haveInteractionHash) then
670	+	call createInteractionHash()
671		endif
672
673	<	if (.not. haveSIMvariables) then
674	<	call setSimVariables()
673	>	if (.not. haveGtypeCutoffMap) then
674	>	call createGtypeCutoffMap()
675		endif
676
677	<	if (.not. haveRlist) then
678	<	write(default_error, *) 'rList has not been set in doForces!'
679	<	error = -1
680	<	return
677	>	if (VisitCutoffsAfterComputing) then
678	>	call set_switch(largestRcut, largestRcut)
679	>	call setHmatDangerousRcutValue(largestRcut)
680	>	call setCutoffEAM(largestRcut)
681	>	call setCutoffSC(largestRcut)
682	>	VisitCutoffsAfterComputing = .false.
683		endif
684
685	+	if (.not. haveSIMvariables) then
686	+	call setSimVariables()
687	+	endif
688	+
689		if (.not. haveNeighborList) then
690		write(default_error, *) 'neighbor list has not been initialized in doForces!'
691		error = -1
692		return
693		end if
694	<
694	>
695		if (.not. haveSaneForceField) then
696		write(default_error, *) 'Force Field is not sane in doForces!'
697		error = -1
698		return
699		end if
700	<
700	>
701		#ifdef IS_MPI
702		if (.not. isMPISimSet()) then
703		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 295 | Line 709 | contains
709		end subroutine doReadyCheck
710
711
712	<	subroutine init_FF(use_RF_c, thisStat)
712	>	subroutine init_FF(thisStat)
713
300	–	logical, intent(in) :: use_RF_c
301	–
714		integer, intent(out) :: thisStat
715		integer :: my_status, nMatches
716		integer, pointer :: MatchList(:) => null()
305	–	real(kind=dp) :: rcut, rrf, rt, dielect
717
718		!! assume things are copacetic, unless they aren't
719		thisStat = 0
720
310	–	!! Fortran's version of a cast:
311	–	FF_uses_RF = use_RF_c
312	–
721		!! init_FF is called *after* all of the atom types have been
722		!! defined in atype_module using the new_atype subroutine.
723		!!
#	Line 317 | Line 725 | contains
725		!! interactions are used by the force field.
726
727		FF_uses_DirectionalAtoms = .false.
320	–	FF_uses_LennardJones = .false.
321	–	FF_uses_Electrostatics = .false.
322	–	FF_uses_Charges = .false.
728		FF_uses_Dipoles = .false.
324	–	FF_uses_Sticky = .false.
325	–	FF_uses_StickyPower = .false.
729		FF_uses_GayBerne = .false.
730		FF_uses_EAM = .false.
731	<	FF_uses_Shapes = .false.
329	<	FF_uses_FLARB = .false.
731	>	FF_uses_SC = .false.
732
733		call getMatchingElementList(atypes, "is_Directional", .true., &
734		nMatches, MatchList)
735		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
736
335	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
336	–	nMatches, MatchList)
337	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
338	–
339	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
340	–	nMatches, MatchList)
341	–	if (nMatches .gt. 0) then
342	–	FF_uses_Electrostatics = .true.
343	–	endif
344	–
345	–	call getMatchingElementList(atypes, "is_Charge", .true., &
346	–	nMatches, MatchList)
347	–	if (nMatches .gt. 0) then
348	–	FF_uses_Charges = .true.
349	–	FF_uses_Electrostatics = .true.
350	–	endif
351	–
737		call getMatchingElementList(atypes, "is_Dipole", .true., &
738		nMatches, MatchList)
739	<	if (nMatches .gt. 0) then
355	<	FF_uses_Dipoles = .true.
356	<	FF_uses_Electrostatics = .true.
357	<	FF_uses_DirectionalAtoms = .true.
358	<	endif
359	<
360	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
361	<	nMatches, MatchList)
362	<	if (nMatches .gt. 0) then
363	<	FF_uses_Quadrupoles = .true.
364	<	FF_uses_Electrostatics = .true.
365	<	FF_uses_DirectionalAtoms = .true.
366	<	endif
367	<
368	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
369	<	MatchList)
370	<	if (nMatches .gt. 0) then
371	<	FF_uses_Sticky = .true.
372	<	FF_uses_DirectionalAtoms = .true.
373	<	endif
374	<
375	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
376	<	MatchList)
377	<	if (nMatches .gt. 0) then
378	<	FF_uses_StickyPower = .true.
379	<	FF_uses_DirectionalAtoms = .true.
380	<	endif
739	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
740
741		call getMatchingElementList(atypes, "is_GayBerne", .true., &
742		nMatches, MatchList)
743	<	if (nMatches .gt. 0) then
385	<	FF_uses_GayBerne = .true.
386	<	FF_uses_DirectionalAtoms = .true.
387	<	endif
743	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
744
745		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
746		if (nMatches .gt. 0) FF_uses_EAM = .true.
747
748	<	call getMatchingElementList(atypes, "is_Shape", .true., &
749	<	nMatches, MatchList)
394	<	if (nMatches .gt. 0) then
395	<	FF_uses_Shapes = .true.
396	<	FF_uses_DirectionalAtoms = .true.
397	<	endif
748	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
749	>	if (nMatches .gt. 0) FF_uses_SC = .true.
750
399	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
400	–	nMatches, MatchList)
401	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
751
403	–	!! Assume sanity (for the sake of argument)
752		haveSaneForceField = .true.
405	–
406	–	!! check to make sure the FF_uses_RF setting makes sense
407	–
408	–	if (FF_uses_dipoles) then
409	–	if (FF_uses_RF) then
410	–	dielect = getDielect()
411	–	call initialize_rf(dielect)
412	–	endif
413	–	else
414	–	if (FF_uses_RF) then
415	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
416	–	thisStat = -1
417	–	haveSaneForceField = .false.
418	–	return
419	–	endif
420	–	endif
421	–
422	–	!sticky module does not contain check_sticky_FF anymore
423	–	!if (FF_uses_sticky) then
424	–	!   call check_sticky_FF(my_status)
425	–	!   if (my_status /= 0) then
426	–	!      thisStat = -1
427	–	!      haveSaneForceField = .false.
428	–	!      return
429	–	!   end if
430	–	!endif
753
754		if (FF_uses_EAM) then
755		call init_EAM_FF(my_status)
#	Line 439 | Line 761 | contains
761		end if
762		endif
763
442	–	if (FF_uses_GayBerne) then
443	–	call check_gb_pair_FF(my_status)
444	–	if (my_status .ne. 0) then
445	–	thisStat = -1
446	–	haveSaneForceField = .false.
447	–	return
448	–	endif
449	–	endif
450	–
451	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
452	–	endif
453	–
764		if (.not. haveNeighborList) then
765		!! Create neighbor lists
766		call expandNeighborList(nLocal, my_status)
#	Line 484 | Line 794 | contains
794
795		!! Stress Tensor
796		real( kind = dp), dimension(9) :: tau
797	<	real ( kind = dp ) :: pot
797	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
798		logical ( kind = 2) :: do_pot_c, do_stress_c
799		logical :: do_pot
800		logical :: do_stress
801		logical :: in_switching_region
802		#ifdef IS_MPI
803	<	real( kind = DP ) :: pot_local
803	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
804		integer :: nAtomsInRow
805		integer :: nAtomsInCol
806		integer :: nprocs
#	Line 505 | Line 815 | contains
815		integer :: nlist
816		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
817		real( kind = DP ) :: sw, dswdr, swderiv, mf
818	+	real( kind = DP ) :: rVal
819		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
820		real(kind=dp) :: rfpot, mu_i, virial
821	+	real(kind=dp):: rCut
822		integer :: me_i, me_j, n_in_i, n_in_j
823		logical :: is_dp_i
824		integer :: neighborListSize
#	Line 514 | Line 826 | contains
826		integer :: localError
827		integer :: propPack_i, propPack_j
828		integer :: loopStart, loopEnd, loop
829	+	integer :: iHash
830	+	integer :: i1
831
832	<	real(kind=dp) :: listSkin = 1.0
832	>	!! the variables for the box dipole moment
833	>	#ifdef IS_MPI
834	>	integer :: pChgCount_local
835	>	integer :: nChgCount_local
836	>	real(kind=dp) :: pChg_local
837	>	real(kind=dp) :: nChg_local
838	>	real(kind=dp), dimension(3) :: pChgPos_local
839	>	real(kind=dp), dimension(3) :: nChgPos_local
840	>	real(kind=dp), dimension(3) :: dipVec_local
841	>	#endif
842	>	integer :: pChgCount
843	>	integer :: nChgCount
844	>	real(kind=dp) :: pChg
845	>	real(kind=dp) :: nChg
846	>	real(kind=dp) :: chg_value
847	>	real(kind=dp), dimension(3) :: pChgPos
848	>	real(kind=dp), dimension(3) :: nChgPos
849	>	real(kind=dp), dimension(3) :: dipVec
850	>	real(kind=dp), dimension(3) :: chgVec
851
852	+	!! initialize box dipole variables
853	+	if (do_box_dipole) then
854	+	#ifdef IS_MPI
855	+	pChg_local = 0.0_dp
856	+	nChg_local = 0.0_dp
857	+	pChgCount_local = 0
858	+	nChgCount_local = 0
859	+	do i=1, 3
860	+	pChgPos_local = 0.0_dp
861	+	nChgPos_local = 0.0_dp
862	+	dipVec_local = 0.0_dp
863	+	enddo
864	+	#endif
865	+	pChg = 0.0_dp
866	+	nChg = 0.0_dp
867	+	pChgCount = 0
868	+	nChgCount = 0
869	+	chg_value = 0.0_dp
870	+
871	+	do i=1, 3
872	+	pChgPos(i) = 0.0_dp
873	+	nChgPos(i) = 0.0_dp
874	+	dipVec(i) = 0.0_dp
875	+	chgVec(i) = 0.0_dp
876	+	boxDipole(i) = 0.0_dp
877	+	enddo
878	+	endif
879	+
880		!! initialize local variables
881
882		#ifdef IS_MPI
#	Line 579 | Line 939 | contains
939		! (but only on the first time through):
940		if (loop .eq. loopStart) then
941		#ifdef IS_MPI
942	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
942	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
943		update_nlist)
944		#else
945	<	call checkNeighborList(nGroups, q_group, listSkin, &
945	>	call checkNeighborList(nGroups, q_group, skinThickness, &
946		update_nlist)
947		#endif
948		endif
#	Line 633 | Line 993 | contains
993		endif
994
995		#ifdef IS_MPI
996	+	me_j = atid_col(j)
997		call get_interatomic_vector(q_group_Row(:,i), &
998		q_group_Col(:,j), d_grp, rgrpsq)
999		#else
1000	+	me_j = atid(j)
1001		call get_interatomic_vector(q_group(:,i), &
1002		q_group(:,j), d_grp, rgrpsq)
1003	<	#endif
1003	>	#endif
1004
1005	<	if (rgrpsq < rlistsq) then
1005	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
1006		if (update_nlist) then
1007		nlist = nlist + 1
1008
#	Line 660 | Line 1022 | contains
1022
1023		list(nlist) = j
1024		endif
1025	+
1026	+	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
1027
1028	<	if (loop .eq. PAIR_LOOP) then
1029	<	vij = 0.0d0
1030	<	fij(1:3) = 0.0d0
1031	<	endif
1032	<
1033	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
1034	<	in_switching_region)
1035	<
1036	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1037	<
1038	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
1039	<
1040	<	atom1 = groupListRow(ia)
1041	<
1042	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1043	<
1044	<	atom2 = groupListCol(jb)
1045	<
1046	<	if (skipThisPair(atom1, atom2)) cycle inner
1047	<
1048	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1049	<	d_atm(1:3) = d_grp(1:3)
1050	<	ratmsq = rgrpsq
1051	<	else
1028	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
1029	>	if (loop .eq. PAIR_LOOP) then
1030	>	vij = 0.0_dp
1031	>	fij(1) = 0.0_dp
1032	>	fij(2) = 0.0_dp
1033	>	fij(3) = 0.0_dp
1034	>	endif
1035	>
1036	>	call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
1037	>
1038	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1039	>
1040	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
1041	>
1042	>	atom1 = groupListRow(ia)
1043	>
1044	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1045	>
1046	>	atom2 = groupListCol(jb)
1047	>
1048	>	if (skipThisPair(atom1, atom2))  cycle inner
1049	>
1050	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1051	>	d_atm(1) = d_grp(1)
1052	>	d_atm(2) = d_grp(2)
1053	>	d_atm(3) = d_grp(3)
1054	>	ratmsq = rgrpsq
1055	>	else
1056		#ifdef IS_MPI
1057	<	call get_interatomic_vector(q_Row(:,atom1), &
1058	<	q_Col(:,atom2), d_atm, ratmsq)
1057	>	call get_interatomic_vector(q_Row(:,atom1), &
1058	>	q_Col(:,atom2), d_atm, ratmsq)
1059		#else
1060	<	call get_interatomic_vector(q(:,atom1), &
1061	<	q(:,atom2), d_atm, ratmsq)
1060	>	call get_interatomic_vector(q(:,atom1), &
1061	>	q(:,atom2), d_atm, ratmsq)
1062		#endif
1063	<	endif
1064	<
1065	<	if (loop .eq. PREPAIR_LOOP) then
1063	>	endif
1064	>
1065	>	if (loop .eq. PREPAIR_LOOP) then
1066		#ifdef IS_MPI
1067	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1068	<	rgrpsq, d_grp, do_pot, do_stress, &
1069	<	eFrame, A, f, t, pot_local)
1067	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1068	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1069	>	eFrame, A, f, t, pot_local)
1070		#else
1071	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1072	<	rgrpsq, d_grp, do_pot, do_stress, &
1073	<	eFrame, A, f, t, pot)
1071	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1072	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1073	>	eFrame, A, f, t, pot)
1074		#endif
1075	<	else
1075	>	else
1076		#ifdef IS_MPI
1077	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1078	<	do_pot, &
1079	<	eFrame, A, f, t, pot_local, vpair, fpair)
1077	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1078	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1079	>	fpair, d_grp, rgrp, rCut)
1080		#else
1081	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1082	<	do_pot,  &
1083	<	eFrame, A, f, t, pot, vpair, fpair)
1081	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1082	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1083	>	d_grp, rgrp, rCut)
1084		#endif
1085	+	vij = vij + vpair
1086	+	fij(1) = fij(1) + fpair(1)
1087	+	fij(2) = fij(2) + fpair(2)
1088	+	fij(3) = fij(3) + fpair(3)
1089	+	endif
1090	+	enddo inner
1091	+	enddo
1092
1093	<	vij = vij + vpair
1094	<	fij(1:3) = fij(1:3) + fpair(1:3)
1095	<	endif
1096	<	enddo inner
1097	<	enddo
1098	<
1099	<	if (loop .eq. PAIR_LOOP) then
1100	<	if (in_switching_region) then
1101	<	swderiv = vij*dswdr/rgrp
1102	<	fij(1) = fij(1) + swderiv*d_grp(1)
728	<	fij(2) = fij(2) + swderiv*d_grp(2)
729	<	fij(3) = fij(3) + swderiv*d_grp(3)
730	<
731	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
732	<	atom1=groupListRow(ia)
733	<	mf = mfactRow(atom1)
1093	>	if (loop .eq. PAIR_LOOP) then
1094	>	if (in_switching_region) then
1095	>	swderiv = vij*dswdr/rgrp
1096	>	fij(1) = fij(1) + swderiv*d_grp(1)
1097	>	fij(2) = fij(2) + swderiv*d_grp(2)
1098	>	fij(3) = fij(3) + swderiv*d_grp(3)
1099	>
1100	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1101	>	atom1=groupListRow(ia)
1102	>	mf = mfactRow(atom1)
1103		#ifdef IS_MPI
1104	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1105	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1106	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1104	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1105	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1106	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1107		#else
1108	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1109	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1110	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1108	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1109	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1110	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1111		#endif
1112	<	enddo
1113	<
1114	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1115	<	atom2=groupListCol(jb)
1116	<	mf = mfactCol(atom2)
1112	>	enddo
1113	>
1114	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1115	>	atom2=groupListCol(jb)
1116	>	mf = mfactCol(atom2)
1117		#ifdef IS_MPI
1118	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1119	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1120	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1118	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1119	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1120	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1121		#else
1122	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1123	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1124	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1122	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1123	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1124	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1125		#endif
1126	<	enddo
1127	<	endif
1126	>	enddo
1127	>	endif
1128
1129	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1129	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1130	>	endif
1131		endif
1132	<	end if
1132	>	endif
1133		enddo
1134	+
1135		enddo outer
1136
1137		if (update_nlist) then
#	Line 820 | Line 1191 | contains
1191
1192		if (do_pot) then
1193		! scatter/gather pot_row into the members of my column
1194	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1195	<
1194	>	do i = 1,LR_POT_TYPES
1195	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1196	>	end do
1197		! scatter/gather pot_local into all other procs
1198		! add resultant to get total pot
1199		do i = 1, nlocal
1200	<	pot_local = pot_local + pot_Temp(i)
1200	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1201	>	+ pot_Temp(1:LR_POT_TYPES,i)
1202		enddo
1203
1204		pot_Temp = 0.0_DP
1205	<
1206	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1205	>	do i = 1,LR_POT_TYPES
1206	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1207	>	end do
1208		do i = 1, nlocal
1209	<	pot_local = pot_local + pot_Temp(i)
1209	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1210	>	+ pot_Temp(1:LR_POT_TYPES,i)
1211		enddo
1212
1213		endif
1214		#endif
1215
1216	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1216	>	if (SIM_requires_postpair_calc) then
1217	>	do i = 1, nlocal
1218	>
1219	>	! we loop only over the local atoms, so we don't need row and column
1220	>	! lookups for the types
1221	>
1222	>	me_i = atid(i)
1223	>
1224	>	! is the atom electrostatic?  See if it would have an
1225	>	! electrostatic interaction with itself
1226	>	iHash = InteractionHash(me_i,me_i)
1227
1228	<	if (FF_uses_RF .and. SIM_uses_RF) then
844	<
1228	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1229		#ifdef IS_MPI
1230	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1231	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1232	<	do i = 1,nlocal
1233	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1234	<	end do
1230	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1231	>	t, do_pot)
1232	>	#else
1233	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1234	>	t, do_pot)
1235		#endif
1236	<
1237	<	do i = 1, nLocal
1238	<
1239	<	rfpot = 0.0_DP
1236	>	endif
1237	>
1238	>
1239	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1240	>
1241	>	! loop over the excludes to accumulate RF stuff we've
1242	>	! left out of the normal pair loop
1243	>
1244	>	do i1 = 1, nSkipsForAtom(i)
1245	>	j = skipsForAtom(i, i1)
1246	>
1247	>	! prevent overcounting of the skips
1248	>	if (i.lt.j) then
1249	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1250	>	rVal = sqrt(ratmsq)
1251	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1252		#ifdef IS_MPI
1253	<	me_i = atid_row(i)
1253	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1254	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1255		#else
1256	<	me_i = atid(i)
1256	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1257	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1258		#endif
1259	+	endif
1260	+	enddo
1261	+	endif
1262
1263	<	if (PropertyMap(me_i)%is_Dipole) then
863	<
864	<	mu_i = getDipoleMoment(me_i)
865	<
866	<	!! The reaction field needs to include a self contribution
867	<	!! to the field:
868	<	call accumulate_self_rf(i, mu_i, eFrame)
869	<	!! Get the reaction field contribution to the
870	<	!! potential and torques:
871	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1263	>	if (do_box_dipole) then
1264		#ifdef IS_MPI
1265	<	pot_local = pot_local + rfpot
1265	>	call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, &
1266	>	nChg_local, pChgPos_local, nChgPos_local, dipVec_local, &
1267	>	pChgCount_local, nChgCount_local)
1268		#else
1269	<	pot = pot + rfpot
1270	<
1269	>	call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, &
1270	>	pChgPos, nChgPos, dipVec, pChgCount, nChgCount)
1271		#endif
1272	<	endif
1273	<	enddo
880	<	endif
1272	>	endif
1273	>	enddo
1274		endif
1275
883	–
1276		#ifdef IS_MPI
885	–
1277		if (do_pot) then
1278	<	pot = pot + pot_local
1279	<	!! we assume the c code will do the allreduce to get the total potential
1280	<	!! we could do it right here if we needed to...
1278	>	#ifdef SINGLE_PRECISION
1279	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1280	>	mpi_comm_world,mpi_err)
1281	>	#else
1282	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, &
1283	>	mpi_sum, mpi_comm_world,mpi_err)
1284	>	#endif
1285		endif
1286	<
1286	>
1287		if (do_stress) then
1288	+	#ifdef SINGLE_PRECISION
1289	+	call mpi_allreduce(tau_Temp, tau, 9,mpi_real,mpi_sum, &
1290	+	mpi_comm_world,mpi_err)
1291	+	call mpi_allreduce(virial_Temp, virial,1,mpi_real,mpi_sum, &
1292	+	mpi_comm_world,mpi_err)
1293	+	#else
1294		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1295		mpi_comm_world,mpi_err)
1296		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1297		mpi_comm_world,mpi_err)
1298	+	#endif
1299		endif
1300	+
1301	+	if (do_box_dipole) then
1302
1303	+	#ifdef SINGLE_PRECISION
1304	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, &
1305	+	mpi_comm_world, mpi_err)
1306	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, &
1307	+	mpi_comm_world, mpi_err)
1308	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,&
1309	+	mpi_comm_world, mpi_err)
1310	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,&
1311	+	mpi_comm_world, mpi_err)
1312	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, &
1313	+	mpi_comm_world, mpi_err)
1314	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, &
1315	+	mpi_comm_world, mpi_err)
1316	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, &
1317	+	mpi_comm_world, mpi_err)
1318		#else
1319	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, &
1320	+	mpi_comm_world, mpi_err)
1321	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, &
1322	+	mpi_comm_world, mpi_err)
1323	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,&
1324	+	mpi_sum, mpi_comm_world, mpi_err)
1325	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,&
1326	+	mpi_sum, mpi_comm_world, mpi_err)
1327	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, &
1328	+	mpi_sum, mpi_comm_world, mpi_err)
1329	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, &
1330	+	mpi_sum, mpi_comm_world, mpi_err)
1331	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, &
1332	+	mpi_sum, mpi_comm_world, mpi_err)
1333	+	#endif
1334
1335	+	endif
1336	+
1337	+	#else
1338	+
1339		if (do_stress) then
1340		tau = tau_Temp
1341		virial = virial_Temp
1342		endif
1343	<
1343	>
1344		#endif
1345
1346	+	if (do_box_dipole) then
1347	+	! first load the accumulated dipole moment (if dipoles were present)
1348	+	boxDipole(1) = dipVec(1)
1349	+	boxDipole(2) = dipVec(2)
1350	+	boxDipole(3) = dipVec(3)
1351	+
1352	+	! now include the dipole moment due to charges
1353	+	! use the lesser of the positive and negative charge totals
1354	+	if (nChg .le. pChg) then
1355	+	chg_value = nChg
1356	+	else
1357	+	chg_value = pChg
1358	+	endif
1359	+
1360	+	! find the average positions
1361	+	if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then
1362	+	pChgPos = pChgPos / pChgCount
1363	+	nChgPos = nChgPos / nChgCount
1364	+	endif
1365	+
1366	+	! dipole is from the negative to the positive (physics notation)
1367	+	chgVec(1) = pChgPos(1) - nChgPos(1)
1368	+	chgVec(2) = pChgPos(2) - nChgPos(2)
1369	+	chgVec(3) = pChgPos(3) - nChgPos(3)
1370	+
1371	+	boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value
1372	+	boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value
1373	+	boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value
1374	+
1375	+	endif
1376	+
1377		end subroutine do_force_loop
1378
1379		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1380	<	eFrame, A, f, t, pot, vpair, fpair)
1380	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1381
1382	<	real( kind = dp ) :: pot, vpair, sw
1382	>	real( kind = dp ) :: vpair, sw
1383	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1384		real( kind = dp ), dimension(3) :: fpair
1385		real( kind = dp ), dimension(nLocal)   :: mfact
1386		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 921 | Line 1391 | contains
1391		logical, intent(inout) :: do_pot
1392		integer, intent(in) :: i, j
1393		real ( kind = dp ), intent(inout) :: rijsq
1394	<	real ( kind = dp )                :: r
1394	>	real ( kind = dp ), intent(inout) :: r_grp
1395		real ( kind = dp ), intent(inout) :: d(3)
1396	<	real ( kind = dp ) :: ebalance
1396	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1397	>	real ( kind = dp ), intent(inout) :: rCut
1398	>	real ( kind = dp ) :: r
1399	>	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1400		integer :: me_i, me_j
1401	+	integer :: k
1402
1403	+	integer :: iHash
1404	+
1405		r = sqrt(rijsq)
1406	<	vpair = 0.0d0
1407	<	fpair(1:3) = 0.0d0
1406	>
1407	>	vpair = 0.0_dp
1408	>	fpair(1:3) = 0.0_dp
1409
1410		#ifdef IS_MPI
1411		me_i = atid_row(i)
#	Line 938 | Line 1415 | contains
1415		me_j = atid(j)
1416		#endif
1417
1418	<	!    write(*,*) i, j, me_i, me_j
1419	<
1420	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1421	<
1422	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
946	<	PropertyMap(me_j)%is_LennardJones ) then
947	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
948	<	endif
949	<
1418	>	iHash = InteractionHash(me_i, me_j)
1419	>
1420	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1421	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1422	>	pot(VDW_POT), f, do_pot)
1423		endif
1424	<
1425	<	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1426	<
1427	<	if (PropertyMap(me_i)%is_Electrostatic .and. &
955	<	PropertyMap(me_j)%is_Electrostatic) then
956	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
957	<	pot, eFrame, f, t, do_pot, ebalance)
958	<	endif
959	<
960	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
961	<	if ( PropertyMap(me_i)%is_Dipole .and. &
962	<	PropertyMap(me_j)%is_Dipole) then
963	<	if (FF_uses_RF .and. SIM_uses_RF) then
964	<	call accumulate_rf(i, j, r, eFrame, sw)
965	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
966	<	endif
967	<	endif
968	<	endif
1424	>
1425	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1426	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1427	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1428		endif
1429	<
1430	<
1431	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1432	<
974	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
975	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
976	<	pot, A, f, t, do_pot)
977	<	endif
978	<
1429	>
1430	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1431	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1432	>	pot(HB_POT), A, f, t, do_pot)
1433		endif
1434	<
1435	<	if (FF_uses_StickyPower .and. SIM_uses_stickypower) then
1436	<	if ( PropertyMap(me_i)%is_StickyPower .and. &
1437	<	PropertyMap(me_j)%is_StickyPower) then
984	<	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
985	<	pot, A, f, t, do_pot, ebalance)
986	<	endif
1434	>
1435	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1436	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1437	>	pot(HB_POT), A, f, t, do_pot)
1438		endif
1439
1440	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1441	<
1442	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
992	<	PropertyMap(me_j)%is_GayBerne) then
993	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
994	<	pot, A, f, t, do_pot)
995	<	endif
996	<
1440	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1441	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1442	>	pot(VDW_POT), A, f, t, do_pot)
1443		endif
1444	<
1445	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1446	<
1447	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
1002	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1003	<	do_pot)
1004	<	endif
1005	<
1444	>
1445	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1446	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1447	>	pot(VDW_POT), A, f, t, do_pot)
1448		endif
1449	<
1450	<
1451	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1452	<
1011	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1012	<	if ( PropertyMap(me_i)%is_Shape .and. &
1013	<	PropertyMap(me_j)%is_Shape ) then
1014	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1015	<	pot, A, f, t, do_pot)
1016	<	endif
1017	<	if ( (PropertyMap(me_i)%is_Shape .and. &
1018	<	PropertyMap(me_j)%is_LennardJones) .or. &
1019	<	(PropertyMap(me_i)%is_LennardJones .and. &
1020	<	PropertyMap(me_j)%is_Shape) ) then
1021	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1022	<	pot, A, f, t, do_pot)
1023	<	endif
1449	>
1450	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1451	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1452	>	pot(METALLIC_POT), f, do_pot)
1453		endif
1454	+
1455	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1456	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1457	+	pot(VDW_POT), A, f, t, do_pot)
1458	+	endif
1459	+
1460	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1461	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1462	+	pot(VDW_POT), A, f, t, do_pot)
1463	+	endif
1464
1465	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1466	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1467	+	pot(METALLIC_POT), f, do_pot)
1468	+	endif
1469	+
1470		end subroutine do_pair
1471
1472	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1472	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1473		do_pot, do_stress, eFrame, A, f, t, pot)
1474
1475	<	real( kind = dp ) :: pot, sw
1475	>	real( kind = dp ) :: sw
1476	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1477		real( kind = dp ), dimension(9,nLocal) :: eFrame
1478		real (kind=dp), dimension(9,nLocal) :: A
1479		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1036 | Line 1481 | contains
1481
1482		logical, intent(inout) :: do_pot, do_stress
1483		integer, intent(in) :: i, j
1484	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1484	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1485		real ( kind = dp )                :: r, rc
1486		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1487
1488	<	logical :: is_EAM_i, is_EAM_j
1488	>	integer :: me_i, me_j, iHash
1489
1045	–	integer :: me_i, me_j
1046	–
1047	–
1490		r = sqrt(rijsq)
1491	<	if (SIM_uses_molecular_cutoffs) then
1050	<	rc = sqrt(rcijsq)
1051	<	else
1052	<	rc = r
1053	<	endif
1054	<
1055	<
1491	>
1492		#ifdef IS_MPI
1493		me_i = atid_row(i)
1494		me_j = atid_col(j)
#	Line 1061 | Line 1497 | contains
1497		me_j = atid(j)
1498		#endif
1499
1500	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1500	>	iHash = InteractionHash(me_i, me_j)
1501
1502	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1503	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1068	<
1502	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1503	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1504		endif
1505
1506	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1507	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1508	+	endif
1509	+
1510		end subroutine do_prepair
1511
1512
1513		subroutine do_preforce(nlocal,pot)
1514		integer :: nlocal
1515	<	real( kind = dp ) :: pot
1515	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1516
1517		if (FF_uses_EAM .and. SIM_uses_EAM) then
1518	<	call calc_EAM_preforce_Frho(nlocal,pot)
1518	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1519		endif
1520	<
1521	<
1520	>	if (FF_uses_SC .and. SIM_uses_SC) then
1521	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1522	>	endif
1523		end subroutine do_preforce
1524
1525
#	Line 1091 | Line 1531 | contains
1531		real( kind = dp ) :: d(3), scaled(3)
1532		integer i
1533
1534	<	d(1:3) = q_j(1:3) - q_i(1:3)
1534	>	d(1) = q_j(1) - q_i(1)
1535	>	d(2) = q_j(2) - q_i(2)
1536	>	d(3) = q_j(3) - q_i(3)
1537
1538		! Wrap back into periodic box if necessary
1539		if ( SIM_uses_PBC ) then
1540
1541		if( .not.boxIsOrthorhombic ) then
1542		! calc the scaled coordinates.
1543	+	! scaled = matmul(HmatInv, d)
1544
1545	<	scaled = matmul(HmatInv, d)
1546	<
1545	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1546	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1547	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1548	>
1549		! wrap the scaled coordinates
1550
1551	<	scaled = scaled  - anint(scaled)
1551	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1552	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1553	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1554
1108	–
1555		! calc the wrapped real coordinates from the wrapped scaled
1556		! coordinates
1557	+	! d = matmul(Hmat,scaled)
1558	+	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1559	+	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1560	+	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1561
1112	–	d = matmul(Hmat,scaled)
1113	–
1562		else
1563		! calc the scaled coordinates.
1564
1565	<	do i = 1, 3
1566	<	scaled(i) = d(i) * HmatInv(i,i)
1565	>	scaled(1) = d(1) * HmatInv(1,1)
1566	>	scaled(2) = d(2) * HmatInv(2,2)
1567	>	scaled(3) = d(3) * HmatInv(3,3)
1568	>
1569	>	! wrap the scaled coordinates
1570	>
1571	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1572	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1573	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1574
1575	<	! wrap the scaled coordinates
1575	>	! calc the wrapped real coordinates from the wrapped scaled
1576	>	! coordinates
1577
1578	<	scaled(i) = scaled(i) - anint(scaled(i))
1578	>	d(1) = scaled(1)*Hmat(1,1)
1579	>	d(2) = scaled(2)*Hmat(2,2)
1580	>	d(3) = scaled(3)*Hmat(3,3)
1581
1124	–	! calc the wrapped real coordinates from the wrapped scaled
1125	–	! coordinates
1126	–
1127	–	d(i) = scaled(i)*Hmat(i,i)
1128	–	enddo
1582		endif
1583
1584		endif
1585
1586	<	r_sq = dot_product(d,d)
1586	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1587
1588		end subroutine get_interatomic_vector
1589
#	Line 1162 | Line 1615 | contains
1615		pot_Col = 0.0_dp
1616		pot_Temp = 0.0_dp
1617
1165	–	rf_Row = 0.0_dp
1166	–	rf_Col = 0.0_dp
1167	–	rf_Temp = 0.0_dp
1168	–
1618		#endif
1619
1620		if (FF_uses_EAM .and. SIM_uses_EAM) then
1621		call clean_EAM()
1622		endif
1623
1175	–	rf = 0.0_dp
1624		tau_Temp = 0.0_dp
1625		virial_Temp = 0.0_dp
1626		end subroutine zero_work_arrays
#	Line 1261 | Line 1709 | contains
1709
1710		function FF_UsesDirectionalAtoms() result(doesit)
1711		logical :: doesit
1712	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1265	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1266	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1712	>	doesit = FF_uses_DirectionalAtoms
1713		end function FF_UsesDirectionalAtoms
1714
1715		function FF_RequiresPrepairCalc() result(doesit)
1716		logical :: doesit
1717	<	doesit = FF_uses_EAM
1717	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1718	>	.or. FF_uses_MEAM
1719		end function FF_RequiresPrepairCalc
1720
1274	–	function FF_RequiresPostpairCalc() result(doesit)
1275	–	logical :: doesit
1276	–	doesit = FF_uses_RF
1277	–	end function FF_RequiresPostpairCalc
1278	–
1721		#ifdef PROFILE
1722		function getforcetime() result(totalforcetime)
1723		real(kind=dp) :: totalforcetime

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