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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1948 by gezelter, Fri Jan 14 20:31:16 2005 UTC vs.
Revision 2715 by chrisfen, Sun Apr 16 02:51:16 2006 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.10 2005-01-14 20:31:12 gezelter Exp $, $Date: 2005-01-14 20:31:12 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $
48	>	!! @version $Id: doForces.F90,v 1.77 2006-04-16 02:51:16 chrisfen Exp $, $Date: 2006-04-16 02:51:16 $, $Name: not supported by cvs2svn $, $Revision: 1.77 $
49
50
51		module doForces
#	Line 57 | Line 57 | module doForces
57		use neighborLists
58		use lj
59		use sticky
60	<	use dipole_dipole
61	<	use charge_charge
62	<	use reaction_field
63	<	use gb_pair
60	>	use electrostatic_module
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67	+	use interpolation
68		#ifdef IS_MPI
69		use mpiSimulation
70		#endif
#	Line 74 | Line 74 | module doForces
74
75		#define __FORTRAN90
76		#include "UseTheForce/fSwitchingFunction.h"
77	+	#include "UseTheForce/fCutoffPolicy.h"
78	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
79	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
80
81	+
82		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
83		INTEGER, PARAMETER:: PAIR_LOOP    = 2
84
81	–	logical, save :: haveRlist = .false.
85		logical, save :: haveNeighborList = .false.
86		logical, save :: haveSIMvariables = .false.
84	–	logical, save :: havePropertyMap = .false.
87		logical, save :: haveSaneForceField = .false.
88	<
88	>	logical, save :: haveInteractionHash = .false.
89	>	logical, save :: haveGtypeCutoffMap = .false.
90	>	logical, save :: haveDefaultCutoffs = .false.
91	>	logical, save :: haveSkinThickness = .false.
92	>	logical, save :: haveElectrostaticSummationMethod = .false.
93	>	logical, save :: haveCutoffPolicy = .false.
94	>	logical, save :: VisitCutoffsAfterComputing = .false.
95	>
96		logical, save :: FF_uses_DirectionalAtoms
97	<	logical, save :: FF_uses_LennardJones
89	<	logical, save :: FF_uses_Electrostatic
90	<	logical, save :: FF_uses_charges
91	<	logical, save :: FF_uses_dipoles
92	<	logical, save :: FF_uses_sticky
97	>	logical, save :: FF_uses_Dipoles
98		logical, save :: FF_uses_GayBerne
99		logical, save :: FF_uses_EAM
100	<	logical, save :: FF_uses_Shapes
101	<	logical, save :: FF_uses_FLARB
102	<	logical, save :: FF_uses_RF
100	>	logical, save :: FF_uses_SC
101	>	logical, save :: FF_uses_MEAM
102	>
103
104		logical, save :: SIM_uses_DirectionalAtoms
100	–	logical, save :: SIM_uses_LennardJones
101	–	logical, save :: SIM_uses_Electrostatics
102	–	logical, save :: SIM_uses_Charges
103	–	logical, save :: SIM_uses_Dipoles
104	–	logical, save :: SIM_uses_Sticky
105	–	logical, save :: SIM_uses_GayBerne
105		logical, save :: SIM_uses_EAM
106	<	logical, save :: SIM_uses_Shapes
107	<	logical, save :: SIM_uses_FLARB
109	<	logical, save :: SIM_uses_RF
106	>	logical, save :: SIM_uses_SC
107	>	logical, save :: SIM_uses_MEAM
108		logical, save :: SIM_requires_postpair_calc
109		logical, save :: SIM_requires_prepair_calc
110		logical, save :: SIM_uses_PBC
113	–	logical, save :: SIM_uses_molecular_cutoffs
111
112	<	real(kind=dp), save :: rlist, rlistsq
112	>	integer, save :: electrostaticSummationMethod
113	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
114
115	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
116	+	real(kind=dp), save :: skinThickness
117	+	logical, save :: defaultDoShift
118	+
119		public :: init_FF
120	+	public :: setCutoffs
121	+	public :: cWasLame
122	+	public :: setElectrostaticMethod
123	+	public :: setCutoffPolicy
124	+	public :: setSkinThickness
125		public :: do_force_loop
119	–	public :: setRlistDF
126
127		#ifdef PROFILE
128		public :: getforcetime
#	Line 124 | 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.
130	<	logical :: is_LennardJones  = .false.
131	<	logical :: is_Electrostatic = .false.
132	<	logical :: is_Charge        = .false.
133	<	logical :: is_Dipole        = .false.
134	<	logical :: is_Sticky        = .false.
135	<	logical :: is_GayBerne      = .false.
136	<	logical :: is_EAM           = .false.
137	<	logical :: is_Shape         = .false.
138	<	logical :: is_FLARB         = .false.
139	<	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		contains
154
155	<	subroutine setRlistDF( this_rlist )
146	<
147	<	real(kind=dp) :: this_rlist
148	<
149	<	rlist = this_rlist
150	<	rlistsq = rlist * rlist
151	<
152	<	haveRlist = .true.
153	<
154	<	end subroutine setRlistDF
155	<
156	<	subroutine createPropertyMap(status)
155	>	subroutine createInteractionHash()
156		integer :: nAtypes
158	–	integer :: status
157		integer :: i
158	<	logical :: thisProperty
159	<	real (kind=DP) :: thisDPproperty
158	>	integer :: j
159	>	integer :: iHash
160	>	!! Test Types
161	>	logical :: i_is_LJ
162	>	logical :: i_is_Elect
163	>	logical :: i_is_Sticky
164	>	logical :: i_is_StickyP
165	>	logical :: i_is_GB
166	>	logical :: i_is_EAM
167	>	logical :: i_is_Shape
168	>	logical :: i_is_SC
169	>	logical :: i_is_MEAM
170	>	logical :: j_is_LJ
171	>	logical :: j_is_Elect
172	>	logical :: j_is_Sticky
173	>	logical :: j_is_StickyP
174	>	logical :: j_is_GB
175	>	logical :: j_is_EAM
176	>	logical :: j_is_Shape
177	>	logical :: j_is_SC
178	>	logical :: j_is_MEAM
179	>	real(kind=dp) :: myRcut
180
181	<	status = 0
182	<
181	>	if (.not. associated(atypes)) then
182	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
183	>	return
184	>	endif
185	>
186		nAtypes = getSize(atypes)
187	<
187	>
188		if (nAtypes == 0) then
189	<	status = -1
189	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
190		return
191		end if
192	<
193	<	if (.not. allocated(PropertyMap)) then
194	<	allocate(PropertyMap(nAtypes))
192	>
193	>	if (.not. allocated(InteractionHash)) then
194	>	allocate(InteractionHash(nAtypes,nAtypes))
195	>	else
196	>	deallocate(InteractionHash)
197	>	allocate(InteractionHash(nAtypes,nAtypes))
198		endif
199
200	+	if (.not. allocated(atypeMaxCutoff)) then
201	+	allocate(atypeMaxCutoff(nAtypes))
202	+	else
203	+	deallocate(atypeMaxCutoff)
204	+	allocate(atypeMaxCutoff(nAtypes))
205	+	endif
206	+
207		do i = 1, nAtypes
208	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
209	<	PropertyMap(i)%is_Directional = thisProperty
208	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
209	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
210	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
211	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
212	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
213	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
214	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
215	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
216	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
217
218	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
181	<	PropertyMap(i)%is_LennardJones = thisProperty
182	<
183	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
184	<	PropertyMap(i)%is_Electrostatic = thisProperty
218	>	do j = i, nAtypes
219
220	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
221	<	PropertyMap(i)%is_Charge = thisProperty
188	<
189	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
190	<	PropertyMap(i)%is_Dipole = thisProperty
220	>	iHash = 0
221	>	myRcut = 0.0_dp
222
223	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
224	<	PropertyMap(i)%is_Sticky = thisProperty
223	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
224	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
225	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
226	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
227	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
228	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
229	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
230	>	call getElementProperty(atypes, j, "is_SC", j_is_SC)
231	>	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
232
233	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
234	<	PropertyMap(i)%is_GayBerne = thisProperty
233	>	if (i_is_LJ .and. j_is_LJ) then
234	>	iHash = ior(iHash, LJ_PAIR)
235	>	endif
236	>
237	>	if (i_is_Elect .and. j_is_Elect) then
238	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
239	>	endif
240	>
241	>	if (i_is_Sticky .and. j_is_Sticky) then
242	>	iHash = ior(iHash, STICKY_PAIR)
243	>	endif
244
245	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
246	<	PropertyMap(i)%is_EAM = thisProperty
245	>	if (i_is_StickyP .and. j_is_StickyP) then
246	>	iHash = ior(iHash, STICKYPOWER_PAIR)
247	>	endif
248
249	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
250	<	PropertyMap(i)%is_Shape = thisProperty
249	>	if (i_is_EAM .and. j_is_EAM) then
250	>	iHash = ior(iHash, EAM_PAIR)
251	>	endif
252
253	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
254	<	PropertyMap(i)%is_FLARB = thisProperty
255	<	end do
253	>	if (i_is_SC .and. j_is_SC) then
254	>	iHash = ior(iHash, SC_PAIR)
255	>	endif
256
257	<	havePropertyMap = .true.
257	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
258	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
259	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
260
261	<	end subroutine createPropertyMap
261	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
262	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
263	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
264
212	–	subroutine setSimVariables()
213	–	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
214	–	SIM_uses_LennardJones = SimUsesLennardJones()
215	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
216	–	SIM_uses_Charges = SimUsesCharges()
217	–	SIM_uses_Dipoles = SimUsesDipoles()
218	–	SIM_uses_Sticky = SimUsesSticky()
219	–	SIM_uses_GayBerne = SimUsesGayBerne()
220	–	SIM_uses_EAM = SimUsesEAM()
221	–	SIM_uses_Shapes = SimUsesShapes()
222	–	SIM_uses_FLARB = SimUsesFLARB()
223	–	SIM_uses_RF = SimUsesRF()
224	–	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
225	–	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
226	–	SIM_uses_PBC = SimUsesPBC()
265
266	<	haveSIMvariables = .true.
266	>	InteractionHash(i,j) = iHash
267	>	InteractionHash(j,i) = iHash
268
269	<	return
270	<	end subroutine setSimVariables
269	>	end do
270	>
271	>	end do
272
273	<	subroutine doReadyCheck(error)
274	<	integer, intent(out) :: error
273	>	haveInteractionHash = .true.
274	>	end subroutine createInteractionHash
275
276	<	integer :: myStatus
276	>	subroutine createGtypeCutoffMap()
277
278	<	error = 0
278	>	logical :: i_is_LJ
279	>	logical :: i_is_Elect
280	>	logical :: i_is_Sticky
281	>	logical :: i_is_StickyP
282	>	logical :: i_is_GB
283	>	logical :: i_is_EAM
284	>	logical :: i_is_Shape
285	>	logical :: i_is_SC
286	>	logical :: GtypeFound
287	>
288	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
289	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
290	>	integer :: nGroupsInRow
291	>	integer :: nGroupsInCol
292	>	integer :: nGroupTypesRow,nGroupTypesCol
293	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
294	>	real(kind=dp) :: biggestAtypeCutoff
295	>
296	>	if (.not. haveInteractionHash) then
297	>	call createInteractionHash()
298	>	endif
299	>	#ifdef IS_MPI
300	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
301	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
302	>	#endif
303	>	nAtypes = getSize(atypes)
304	>	! Set all of the initial cutoffs to zero.
305	>	atypeMaxCutoff = 0.0_dp
306	>	do i = 1, nAtypes
307	>	if (SimHasAtype(i)) then
308	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
309	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
310	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
311	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
312	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
313	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
314	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
315	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
316	>
317	>	if (haveDefaultCutoffs) then
318	>	atypeMaxCutoff(i) = defaultRcut
319	>	else
320	>	if (i_is_LJ) then
321	>	thisRcut = getSigma(i) * 2.5_dp
322	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
323	>	endif
324	>	if (i_is_Elect) then
325	>	thisRcut = defaultRcut
326	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
327	>	endif
328	>	if (i_is_Sticky) then
329	>	thisRcut = getStickyCut(i)
330	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
331	>	endif
332	>	if (i_is_StickyP) then
333	>	thisRcut = getStickyPowerCut(i)
334	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
335	>	endif
336	>	if (i_is_GB) then
337	>	thisRcut = getGayBerneCut(i)
338	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
339	>	endif
340	>	if (i_is_EAM) then
341	>	thisRcut = getEAMCut(i)
342	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
343	>	endif
344	>	if (i_is_Shape) then
345	>	thisRcut = getShapeCut(i)
346	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
347	>	endif
348	>	if (i_is_SC) then
349	>	thisRcut = getSCCut(i)
350	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
351	>	endif
352	>	endif
353	>
354	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
355	>	biggestAtypeCutoff = atypeMaxCutoff(i)
356	>	endif
357	>
358	>	endif
359	>	enddo
360
361	<	if (.not. havePropertyMap) then
361	>	istart = 1
362	>	jstart = 1
363	>	#ifdef IS_MPI
364	>	iend = nGroupsInRow
365	>	jend = nGroupsInCol
366	>	#else
367	>	iend = nGroups
368	>	jend = nGroups
369	>	#endif
370	>
371	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
372	>	if(.not.allocated(groupToGtypeRow)) then
373	>	!  allocate(groupToGtype(iend))
374	>	allocate(groupToGtypeRow(iend))
375	>	else
376	>	deallocate(groupToGtypeRow)
377	>	allocate(groupToGtypeRow(iend))
378	>	endif
379	>	if(.not.allocated(groupMaxCutoffRow)) then
380	>	allocate(groupMaxCutoffRow(iend))
381	>	else
382	>	deallocate(groupMaxCutoffRow)
383	>	allocate(groupMaxCutoffRow(iend))
384	>	end if
385
386	<	myStatus = 0
386	>	if(.not.allocated(gtypeMaxCutoffRow)) then
387	>	allocate(gtypeMaxCutoffRow(iend))
388	>	else
389	>	deallocate(gtypeMaxCutoffRow)
390	>	allocate(gtypeMaxCutoffRow(iend))
391	>	endif
392
244	–	call createPropertyMap(myStatus)
393
394	<	if (myStatus .ne. 0) then
395	<	write(default_error, *) 'createPropertyMap failed in doForces!'
396	<	error = -1
397	<	return
394	>	#ifdef IS_MPI
395	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
396	>	if(.not.associated(groupToGtypeCol)) then
397	>	allocate(groupToGtypeCol(jend))
398	>	else
399	>	deallocate(groupToGtypeCol)
400	>	allocate(groupToGtypeCol(jend))
401	>	end if
402	>
403	>	if(.not.associated(groupMaxCutoffCol)) then
404	>	allocate(groupMaxCutoffCol(jend))
405	>	else
406	>	deallocate(groupMaxCutoffCol)
407	>	allocate(groupMaxCutoffCol(jend))
408	>	end if
409	>	if(.not.associated(gtypeMaxCutoffCol)) then
410	>	allocate(gtypeMaxCutoffCol(jend))
411	>	else
412	>	deallocate(gtypeMaxCutoffCol)
413	>	allocate(gtypeMaxCutoffCol(jend))
414	>	end if
415	>
416	>	groupMaxCutoffCol = 0.0_dp
417	>	gtypeMaxCutoffCol = 0.0_dp
418	>
419	>	#endif
420	>	groupMaxCutoffRow = 0.0_dp
421	>	gtypeMaxCutoffRow = 0.0_dp
422	>
423	>
424	>	!! first we do a single loop over the cutoff groups to find the
425	>	!! largest cutoff for any atypes present in this group.  We also
426	>	!! create gtypes at this point.
427	>
428	>	tol = 1.0d-6
429	>	nGroupTypesRow = 0
430	>	nGroupTypesCol = 0
431	>	do i = istart, iend
432	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
433	>	groupMaxCutoffRow(i) = 0.0_dp
434	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
435	>	atom1 = groupListRow(ia)
436	>	#ifdef IS_MPI
437	>	me_i = atid_row(atom1)
438	>	#else
439	>	me_i = atid(atom1)
440	>	#endif
441	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
442	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
443	>	endif
444	>	enddo
445	>	if (nGroupTypesRow.eq.0) then
446	>	nGroupTypesRow = nGroupTypesRow + 1
447	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
448	>	groupToGtypeRow(i) = nGroupTypesRow
449	>	else
450	>	GtypeFound = .false.
451	>	do g = 1, nGroupTypesRow
452	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
453	>	groupToGtypeRow(i) = g
454	>	GtypeFound = .true.
455	>	endif
456	>	enddo
457	>	if (.not.GtypeFound) then
458	>	nGroupTypesRow = nGroupTypesRow + 1
459	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
460	>	groupToGtypeRow(i) = nGroupTypesRow
461	>	endif
462		endif
463	+	enddo
464	+
465	+	#ifdef IS_MPI
466	+	do j = jstart, jend
467	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
468	+	groupMaxCutoffCol(j) = 0.0_dp
469	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
470	+	atom1 = groupListCol(ja)
471	+
472	+	me_j = atid_col(atom1)
473	+
474	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
475	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
476	+	endif
477	+	enddo
478	+
479	+	if (nGroupTypesCol.eq.0) then
480	+	nGroupTypesCol = nGroupTypesCol + 1
481	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
482	+	groupToGtypeCol(j) = nGroupTypesCol
483	+	else
484	+	GtypeFound = .false.
485	+	do g = 1, nGroupTypesCol
486	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
487	+	groupToGtypeCol(j) = g
488	+	GtypeFound = .true.
489	+	endif
490	+	enddo
491	+	if (.not.GtypeFound) then
492	+	nGroupTypesCol = nGroupTypesCol + 1
493	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
494	+	groupToGtypeCol(j) = nGroupTypesCol
495	+	endif
496	+	endif
497	+	enddo
498	+
499	+	#else
500	+	! Set pointers to information we just found
501	+	nGroupTypesCol = nGroupTypesRow
502	+	groupToGtypeCol => groupToGtypeRow
503	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
504	+	groupMaxCutoffCol => groupMaxCutoffRow
505	+	#endif
506	+
507	+	!! allocate the gtypeCutoffMap here.
508	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
509	+	!! then we do a double loop over all the group TYPES to find the cutoff
510	+	!! map between groups of two types
511	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
512	+
513	+	do i = 1, nGroupTypesRow
514	+	do j = 1, nGroupTypesCol
515	+
516	+	select case(cutoffPolicy)
517	+	case(TRADITIONAL_CUTOFF_POLICY)
518	+	thisRcut = tradRcut
519	+	case(MIX_CUTOFF_POLICY)
520	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
521	+	case(MAX_CUTOFF_POLICY)
522	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
523	+	case default
524	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
525	+	return
526	+	end select
527	+	gtypeCutoffMap(i,j)%rcut = thisRcut
528	+
529	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
530	+
531	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
532	+
533	+	if (.not.haveSkinThickness) then
534	+	skinThickness = 1.0_dp
535	+	endif
536	+
537	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
538	+
539	+	! sanity check
540	+
541	+	if (haveDefaultCutoffs) then
542	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
543	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
544	+	endif
545	+	endif
546	+	enddo
547	+	enddo
548	+
549	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
550	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
551	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
552	+	#ifdef IS_MPI
553	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
554	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
555	+	#endif
556	+	groupMaxCutoffCol => null()
557	+	gtypeMaxCutoffCol => null()
558	+
559	+	haveGtypeCutoffMap = .true.
560	+	end subroutine createGtypeCutoffMap
561	+
562	+	subroutine setCutoffs(defRcut, defRsw)
563	+
564	+	real(kind=dp),intent(in) :: defRcut, defRsw
565	+	character(len = statusMsgSize) :: errMsg
566	+	integer :: localError
567	+
568	+	defaultRcut = defRcut
569	+	defaultRsw = defRsw
570	+
571	+	defaultDoShift = .false.
572	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
573	+
574	+	write(errMsg, *) &
575	+	'cutoffRadius and switchingRadius are set to the same', newline &
576	+	// tab, 'value.  OOPSE will use shifted ', newline &
577	+	// tab, 'potentials instead of switching functions.'
578	+
579	+	call handleInfo("setCutoffs", errMsg)
580	+
581	+	defaultDoShift = .true.
582	+
583	+	endif
584	+
585	+	localError = 0
586	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
587	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
588	+	call setCutoffEAM( defaultRcut, localError)
589	+	if (localError /= 0) then
590	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
591	+	call handleError("setCutoffs", errMsg)
592	+	end if
593	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
594	+	call setHmatDangerousRcutValue(defaultRcut)
595	+
596	+	haveDefaultCutoffs = .true.
597	+	haveGtypeCutoffMap = .false.
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 setElectrostaticMethod( thisESM )
618	+
619	+	integer, intent(in) :: thisESM
620	+
621	+	electrostaticSummationMethod = thisESM
622	+	haveElectrostaticSummationMethod = .true.
623	+
624	+	end subroutine setElectrostaticMethod
625	+
626	+	subroutine setSkinThickness( thisSkin )
627	+
628	+	real(kind=dp), intent(in) :: thisSkin
629	+
630	+	skinThickness = thisSkin
631	+	haveSkinThickness = .true.
632	+	haveGtypeCutoffMap = .false.
633	+
634	+	end subroutine setSkinThickness
635	+
636	+	subroutine setSimVariables()
637	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
638	+	SIM_uses_EAM = SimUsesEAM()
639	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
640	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
641	+	SIM_uses_PBC = SimUsesPBC()
642	+	SIM_uses_SC = SimUsesSC()
643	+
644	+	haveSIMvariables = .true.
645	+
646	+	return
647	+	end subroutine setSimVariables
648	+
649	+	subroutine doReadyCheck(error)
650	+	integer, intent(out) :: error
651	+
652	+	integer :: myStatus
653	+
654	+	error = 0
655	+
656	+	if (.not. haveInteractionHash) then
657	+	call createInteractionHash()
658		endif
659
660	+	if (.not. haveGtypeCutoffMap) then
661	+	call createGtypeCutoffMap()
662	+	endif
663	+
664	+
665	+	if (VisitCutoffsAfterComputing) then
666	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
667	+	call setHmatDangerousRcutValue(largestRcut)
668	+	endif
669	+
670	+
671		if (.not. haveSIMvariables) then
672		call setSimVariables()
673		endif
674
675	<	if (.not. haveRlist) then
676	<	write(default_error, *) 'rList has not been set in doForces!'
677	<	error = -1
678	<	return
679	<	endif
675	>	!  if (.not. haveRlist) then
676	>	!     write(default_error, *) 'rList has not been set in doForces!'
677	>	!     error = -1
678	>	!     return
679	>	!  endif
680
681		if (.not. haveNeighborList) then
682		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 281 | Line 699 | contains
699		#endif
700		return
701		end subroutine doReadyCheck
284	–
702
286	–	subroutine init_FF(use_RF_c, thisStat)
703
704	<	logical, intent(in) :: use_RF_c
704	>	subroutine init_FF(thisStat)
705
706		integer, intent(out) :: thisStat
707		integer :: my_status, nMatches
708		integer, pointer :: MatchList(:) => null()
293	–	real(kind=dp) :: rcut, rrf, rt, dielect
709
710		!! assume things are copacetic, unless they aren't
711		thisStat = 0
712
298	–	!! Fortran's version of a cast:
299	–	FF_uses_RF = use_RF_c
300	–
713		!! init_FF is called *after* all of the atom types have been
714		!! defined in atype_module using the new_atype subroutine.
715		!!
716		!! this will scan through the known atypes and figure out what
717		!! interactions are used by the force field.
718	<
718	>
719		FF_uses_DirectionalAtoms = .false.
308	–	FF_uses_LennardJones = .false.
309	–	FF_uses_Electrostatic = .false.
310	–	FF_uses_Charges = .false.
720		FF_uses_Dipoles = .false.
312	–	FF_uses_Sticky = .false.
721		FF_uses_GayBerne = .false.
722		FF_uses_EAM = .false.
723	<	FF_uses_Shapes = .false.
724	<	FF_uses_FLARB = .false.
317	<
723	>	FF_uses_SC = .false.
724	>
725		call getMatchingElementList(atypes, "is_Directional", .true., &
726		nMatches, MatchList)
727		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
728
322	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
323	–	nMatches, MatchList)
324	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
325	–
326	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
327	–	nMatches, MatchList)
328	–	if (nMatches .gt. 0) then
329	–	FF_uses_Electrostatic = .true.
330	–	endif
331	–
332	–	call getMatchingElementList(atypes, "is_Charge", .true., &
333	–	nMatches, MatchList)
334	–	if (nMatches .gt. 0) then
335	–	FF_uses_charges = .true.
336	–	FF_uses_electrostatic = .true.
337	–	endif
338	–
729		call getMatchingElementList(atypes, "is_Dipole", .true., &
730		nMatches, MatchList)
731	<	if (nMatches .gt. 0) then
342	<	FF_uses_dipoles = .true.
343	<	FF_uses_electrostatic = .true.
344	<	FF_uses_DirectionalAtoms = .true.
345	<	endif
731	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
732
347	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
348	–	MatchList)
349	–	if (nMatches .gt. 0) then
350	–	FF_uses_Sticky = .true.
351	–	FF_uses_DirectionalAtoms = .true.
352	–	endif
353	–
733		call getMatchingElementList(atypes, "is_GayBerne", .true., &
734		nMatches, MatchList)
735	<	if (nMatches .gt. 0) then
736	<	FF_uses_GayBerne = .true.
358	<	FF_uses_DirectionalAtoms = .true.
359	<	endif
360	<
735	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
736	>
737		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
738		if (nMatches .gt. 0) FF_uses_EAM = .true.
363	–
364	–	call getMatchingElementList(atypes, "is_Shape", .true., &
365	–	nMatches, MatchList)
366	–	if (nMatches .gt. 0) then
367	–	FF_uses_Shapes = .true.
368	–	FF_uses_DirectionalAtoms = .true.
369	–	endif
739
740	<	call getMatchingElementList(atypes, "is_FLARB", .true., &
741	<	nMatches, MatchList)
373	<	if (nMatches .gt. 0) FF_uses_FLARB = .true.
740	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
741	>	if (nMatches .gt. 0) FF_uses_SC = .true.
742
743	<	!! Assume sanity (for the sake of argument)
743	>
744		haveSaneForceField = .true.
377	–
378	–	!! check to make sure the FF_uses_RF setting makes sense
379	–
380	–	if (FF_uses_dipoles) then
381	–	if (FF_uses_RF) then
382	–	dielect = getDielect()
383	–	call initialize_rf(dielect)
384	–	endif
385	–	else
386	–	if (FF_uses_RF) then
387	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
388	–	thisStat = -1
389	–	haveSaneForceField = .false.
390	–	return
391	–	endif
392	–	endif
745
394	–	!sticky module does not contain check_sticky_FF anymore
395	–	!if (FF_uses_sticky) then
396	–	!   call check_sticky_FF(my_status)
397	–	!   if (my_status /= 0) then
398	–	!      thisStat = -1
399	–	!      haveSaneForceField = .false.
400	–	!      return
401	–	!   end if
402	–	!endif
403	–
746		if (FF_uses_EAM) then
747	<	call init_EAM_FF(my_status)
747	>	call init_EAM_FF(my_status)
748		if (my_status /= 0) then
749		write(default_error, *) "init_EAM_FF returned a bad status"
750		thisStat = -1
#	Line 411 | Line 753 | contains
753		end if
754		endif
755
414	–	if (FF_uses_GayBerne) then
415	–	call check_gb_pair_FF(my_status)
416	–	if (my_status .ne. 0) then
417	–	thisStat = -1
418	–	haveSaneForceField = .false.
419	–	return
420	–	endif
421	–	endif
422	–
423	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
424	–	endif
425	–
756		if (.not. haveNeighborList) then
757		!! Create neighbor lists
758		call expandNeighborList(nLocal, my_status)
#	Line 432 | Line 762 | contains
762		return
763		endif
764		haveNeighborList = .true.
765	<	endif
766	<
765	>	endif
766	>
767		end subroutine init_FF
438	–
768
769	+
770		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
771		!------------------------------------------------------------->
772		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 456 | Line 786 | contains
786
787		!! Stress Tensor
788		real( kind = dp), dimension(9) :: tau
789	<	real ( kind = dp ) :: pot
789	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
790		logical ( kind = 2) :: do_pot_c, do_stress_c
791		logical :: do_pot
792		logical :: do_stress
793		logical :: in_switching_region
794		#ifdef IS_MPI
795	<	real( kind = DP ) :: pot_local
795	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
796		integer :: nAtomsInRow
797		integer :: nAtomsInCol
798		integer :: nprocs
#	Line 477 | Line 807 | contains
807		integer :: nlist
808		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
809		real( kind = DP ) :: sw, dswdr, swderiv, mf
810	+	real( kind = DP ) :: rVal
811		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
812		real(kind=dp) :: rfpot, mu_i, virial
813	+	real(kind=dp):: rCut
814		integer :: me_i, me_j, n_in_i, n_in_j
815		logical :: is_dp_i
816		integer :: neighborListSize
#	Line 486 | Line 818 | contains
818		integer :: localError
819		integer :: propPack_i, propPack_j
820		integer :: loopStart, loopEnd, loop
821	+	integer :: iHash
822	+	integer :: i1
823	+
824
490	–	real(kind=dp) :: listSkin = 1.0
491	–
825		!! initialize local variables
826	<
826	>
827		#ifdef IS_MPI
828		pot_local = 0.0_dp
829		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 500 | Line 833 | contains
833		#else
834		natoms = nlocal
835		#endif
836	<
836	>
837		call doReadyCheck(localError)
838		if ( localError .ne. 0 ) then
839		call handleError("do_force_loop", "Not Initialized")
#	Line 508 | Line 841 | contains
841		return
842		end if
843		call zero_work_arrays()
844	<
844	>
845		do_pot = do_pot_c
846		do_stress = do_stress_c
847	<
847	>
848		! Gather all information needed by all force loops:
849	<
849	>
850		#ifdef IS_MPI
851	<
851	>
852		call gather(q, q_Row, plan_atom_row_3d)
853		call gather(q, q_Col, plan_atom_col_3d)
854
855		call gather(q_group, q_group_Row, plan_group_row_3d)
856		call gather(q_group, q_group_Col, plan_group_col_3d)
857	<
857	>
858		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
859		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
860		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
861	<
861	>
862		call gather(A, A_Row, plan_atom_row_rotation)
863		call gather(A, A_Col, plan_atom_col_rotation)
864		endif
865	<
865	>
866		#endif
867	<
867	>
868		!! Begin force loop timing:
869		#ifdef PROFILE
870		call cpu_time(forceTimeInitial)
871		nloops = nloops + 1
872		#endif
873	<
873	>
874		loopEnd = PAIR_LOOP
875		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
876		loopStart = PREPAIR_LOOP
#	Line 551 | Line 884 | contains
884		! (but only on the first time through):
885		if (loop .eq. loopStart) then
886		#ifdef IS_MPI
887	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
888	<	update_nlist)
887	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
888	>	update_nlist)
889		#else
890	<	call checkNeighborList(nGroups, q_group, listSkin, &
891	<	update_nlist)
890	>	call checkNeighborList(nGroups, q_group, skinThickness, &
891	>	update_nlist)
892		#endif
893		endif
894	<
894	>
895		if (update_nlist) then
896		!! save current configuration and construct neighbor list
897		#ifdef IS_MPI
#	Line 569 | Line 902 | contains
902		neighborListSize = size(list)
903		nlist = 0
904		endif
905	<
905	>
906		istart = 1
907		#ifdef IS_MPI
908		iend = nGroupsInRow
#	Line 579 | Line 912 | contains
912		outer: do i = istart, iend
913
914		if (update_nlist) point(i) = nlist + 1
915	<
915	>
916		n_in_i = groupStartRow(i+1) - groupStartRow(i)
917	<
917	>
918		if (update_nlist) then
919		#ifdef IS_MPI
920		jstart = 1
#	Line 596 | Line 929 | contains
929		! make sure group i has neighbors
930		if (jstart .gt. jend) cycle outer
931		endif
932	<
932	>
933		do jnab = jstart, jend
934		if (update_nlist) then
935		j = jnab
#	Line 605 | Line 938 | contains
938		endif
939
940		#ifdef IS_MPI
941	+	me_j = atid_col(j)
942		call get_interatomic_vector(q_group_Row(:,i), &
943		q_group_Col(:,j), d_grp, rgrpsq)
944		#else
945	+	me_j = atid(j)
946		call get_interatomic_vector(q_group(:,i), &
947		q_group(:,j), d_grp, rgrpsq)
948	<	#endif
948	>	#endif
949
950	<	if (rgrpsq < rlistsq) then
950	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
951		if (update_nlist) then
952		nlist = nlist + 1
953	<
953	>
954		if (nlist > neighborListSize) then
955		#ifdef IS_MPI
956		call expandNeighborList(nGroupsInRow, listerror)
#	Line 629 | Line 964 | contains
964		end if
965		neighborListSize = size(list)
966		endif
967	<
967	>
968		list(nlist) = j
969		endif
970	+
971	+
972
973	<	if (loop .eq. PAIR_LOOP) then
974	<	vij = 0.0d0
975	<	fij(1:3) = 0.0d0
976	<	endif
977	<
978	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
979	<	in_switching_region)
643	<
644	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
645	<
646	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
973	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
974	>
975	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
976	>	if (loop .eq. PAIR_LOOP) then
977	>	vij = 0.0d0
978	>	fij(1:3) = 0.0d0
979	>	endif
980
981	<	atom1 = groupListRow(ia)
981	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
982	>	group_switch, in_switching_region)
983
984	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
984	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
985	>
986	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
987
988	<	atom2 = groupListCol(jb)
988	>	atom1 = groupListRow(ia)
989
990	<	if (skipThisPair(atom1, atom2)) cycle inner
991	<
992	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
993	<	d_atm(1:3) = d_grp(1:3)
994	<	ratmsq = rgrpsq
995	<	else
990	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
991	>
992	>	atom2 = groupListCol(jb)
993	>
994	>	if (skipThisPair(atom1, atom2))  cycle inner
995	>
996	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
997	>	d_atm(1:3) = d_grp(1:3)
998	>	ratmsq = rgrpsq
999	>	else
1000		#ifdef IS_MPI
1001	<	call get_interatomic_vector(q_Row(:,atom1), &
1002	<	q_Col(:,atom2), d_atm, ratmsq)
1001	>	call get_interatomic_vector(q_Row(:,atom1), &
1002	>	q_Col(:,atom2), d_atm, ratmsq)
1003		#else
1004	<	call get_interatomic_vector(q(:,atom1), &
1005	<	q(:,atom2), d_atm, ratmsq)
1004	>	call get_interatomic_vector(q(:,atom1), &
1005	>	q(:,atom2), d_atm, ratmsq)
1006		#endif
1007	<	endif
1008	<
1009	<	if (loop .eq. PREPAIR_LOOP) then
1007	>	endif
1008	>
1009	>	if (loop .eq. PREPAIR_LOOP) then
1010		#ifdef IS_MPI
1011	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1012	<	rgrpsq, d_grp, do_pot, do_stress, &
1013	<	eFrame, A, f, t, pot_local)
1011	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1012	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1013	>	eFrame, A, f, t, pot_local)
1014		#else
1015	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016	<	rgrpsq, d_grp, do_pot, do_stress, &
1017	<	eFrame, A, f, t, pot)
1015	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1017	>	eFrame, A, f, t, pot)
1018		#endif
1019	<	else
1019	>	else
1020		#ifdef IS_MPI
1021	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1022	<	do_pot, &
1023	<	eFrame, A, f, t, pot_local, vpair, fpair)
1021	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1022	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1023	>	fpair, d_grp, rgrp, rCut)
1024		#else
1025	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026	<	do_pot,  &
1027	<	eFrame, A, f, t, pot, vpair, fpair)
1028	<	#endif
1025	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1027	>	d_grp, rgrp, rCut)
1028	>	#endif
1029	>	vij = vij + vpair
1030	>	fij(1:3) = fij(1:3) + fpair(1:3)
1031	>	endif
1032	>	enddo inner
1033	>	enddo
1034
1035	<	vij = vij + vpair
1036	<	fij(1:3) = fij(1:3) + fpair(1:3)
1037	<	endif
1038	<	enddo inner
1039	<	enddo
1040	<
1041	<	if (loop .eq. PAIR_LOOP) then
1042	<	if (in_switching_region) then
1043	<	swderiv = vij*dswdr/rgrp
1044	<	fij(1) = fij(1) + swderiv*d_grp(1)
700	<	fij(2) = fij(2) + swderiv*d_grp(2)
701	<	fij(3) = fij(3) + swderiv*d_grp(3)
702	<
703	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
704	<	atom1=groupListRow(ia)
705	<	mf = mfactRow(atom1)
1035	>	if (loop .eq. PAIR_LOOP) then
1036	>	if (in_switching_region) then
1037	>	swderiv = vij*dswdr/rgrp
1038	>	fij(1) = fij(1) + swderiv*d_grp(1)
1039	>	fij(2) = fij(2) + swderiv*d_grp(2)
1040	>	fij(3) = fij(3) + swderiv*d_grp(3)
1041	>
1042	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1043	>	atom1=groupListRow(ia)
1044	>	mf = mfactRow(atom1)
1045		#ifdef IS_MPI
1046	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1047	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1048	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1046	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1047	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1048	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1049		#else
1050	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1051	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1052	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1050	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1051	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1052	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1053		#endif
1054	<	enddo
1055	<
1056	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1057	<	atom2=groupListCol(jb)
1058	<	mf = mfactCol(atom2)
1054	>	enddo
1055	>
1056	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1057	>	atom2=groupListCol(jb)
1058	>	mf = mfactCol(atom2)
1059		#ifdef IS_MPI
1060	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1061	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1062	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1060	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1061	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1062	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1063		#else
1064	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1065	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1066	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1064	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1065	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1066	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1067		#endif
1068	<	enddo
1068	>	enddo
1069	>	endif
1070	>
1071	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1072		endif
731	–
732	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1073		endif
1074	<	end if
1074	>	endif
1075		enddo
1076	+
1077		enddo outer
1078	<
1078	>
1079		if (update_nlist) then
1080		#ifdef IS_MPI
1081		point(nGroupsInRow + 1) = nlist + 1
#	Line 748 | Line 1089 | contains
1089		update_nlist = .false.
1090		endif
1091		endif
1092	<
1092	>
1093		if (loop .eq. PREPAIR_LOOP) then
1094		call do_preforce(nlocal, pot)
1095		endif
1096	<
1096	>
1097		enddo
1098	<
1098	>
1099		!! Do timing
1100		#ifdef PROFILE
1101		call cpu_time(forceTimeFinal)
1102		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1103		#endif
1104	<
1104	>
1105		#ifdef IS_MPI
1106		!!distribute forces
1107	<
1107	>
1108		f_temp = 0.0_dp
1109		call scatter(f_Row,f_temp,plan_atom_row_3d)
1110		do i = 1,nlocal
1111		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1112		end do
1113	<
1113	>
1114		f_temp = 0.0_dp
1115		call scatter(f_Col,f_temp,plan_atom_col_3d)
1116		do i = 1,nlocal
1117		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1118		end do
1119	<
1119	>
1120		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1121		t_temp = 0.0_dp
1122		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 784 | Line 1125 | contains
1125		end do
1126		t_temp = 0.0_dp
1127		call scatter(t_Col,t_temp,plan_atom_col_3d)
1128	<
1128	>
1129		do i = 1,nlocal
1130		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1131		end do
1132		endif
1133	<
1133	>
1134		if (do_pot) then
1135		! scatter/gather pot_row into the members of my column
1136	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1137	<
1136	>	do i = 1,LR_POT_TYPES
1137	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1138	>	end do
1139		! scatter/gather pot_local into all other procs
1140		! add resultant to get total pot
1141		do i = 1, nlocal
1142	<	pot_local = pot_local + pot_Temp(i)
1142	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1143	>	+ pot_Temp(1:LR_POT_TYPES,i)
1144		enddo
1145	<
1145	>
1146		pot_Temp = 0.0_DP
1147	<
1148	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1147	>	do i = 1,LR_POT_TYPES
1148	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1149	>	end do
1150		do i = 1, nlocal
1151	<	pot_local = pot_local + pot_Temp(i)
1151	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1152	>	+ pot_Temp(1:LR_POT_TYPES,i)
1153		enddo
1154	<
1154	>
1155		endif
1156		#endif
1157	<
1158	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1159	<
815	<	if (FF_uses_RF .and. SIM_uses_RF) then
1157	>
1158	>	if (SIM_requires_postpair_calc) then
1159	>	do i = 1, nlocal
1160
1161	<	#ifdef IS_MPI
1162	<	call scatter(rf_Row,rf,plan_atom_row_3d)
819	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
820	<	do i = 1,nlocal
821	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
822	<	end do
823	<	#endif
1161	>	! we loop only over the local atoms, so we don't need row and column
1162	>	! lookups for the types
1163
1164	<	do i = 1, nLocal
1165	<
1166	<	rfpot = 0.0_DP
1164	>	me_i = atid(i)
1165	>
1166	>	! is the atom electrostatic?  See if it would have an
1167	>	! electrostatic interaction with itself
1168	>	iHash = InteractionHash(me_i,me_i)
1169	>
1170	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1171		#ifdef IS_MPI
1172	<	me_i = atid_row(i)
1172	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1173	>	t, do_pot)
1174		#else
1175	<	me_i = atid(i)
1175	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1176	>	t, do_pot)
1177		#endif
1178	+	endif
1179	+
1180	+
1181	+	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1182
1183	<	if (PropertyMap(me_i)%is_Dipole) then
1183	>	! loop over the excludes to accumulate RF stuff we've
1184	>	! left out of the normal pair loop
1185	>
1186	>	do i1 = 1, nSkipsForAtom(i)
1187	>	j = skipsForAtom(i, i1)
1188
1189	<	mu_i = getDipoleMoment(me_i)
1190	<
1191	<	!! The reaction field needs to include a self contribution
1192	<	!! to the field:
1193	<	call accumulate_self_rf(i, mu_i, eFrame)
1194	<	!! Get the reaction field contribution to the
1195	<	!! potential and torques:
843	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1189	>	! prevent overcounting of the skips
1190	>	if (i.lt.j) then
1191	>	call get_interatomic_vector(q(:,i), &
1192	>	q(:,j), d_atm, ratmsq)
1193	>	rVal = dsqrt(ratmsq)
1194	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1195	>	in_switching_region)
1196		#ifdef IS_MPI
1197	<	pot_local = pot_local + rfpot
1197	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1198	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1199		#else
1200	<	pot = pot + rfpot
1201	<
1200	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1201	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1202		#endif
1203	<	endif
1204	<	enddo
1205	<	endif
1203	>	endif
1204	>	enddo
1205	>	endif
1206	>	enddo
1207		endif
1208
855	–
1209		#ifdef IS_MPI
1210
1211		if (do_pot) then
1212	<	pot = pot + pot_local
1213	<	!! we assume the c code will do the allreduce to get the total potential
861	<	!! we could do it right here if we needed to...
1212	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1213	>	mpi_comm_world,mpi_err)
1214		endif
1215
1216		if (do_stress) then
#	Line 876 | Line 1228 | contains
1228		endif
1229
1230		#endif
1231	<
1231	>
1232		end subroutine do_force_loop
1233	<
1233	>
1234		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1235	<	eFrame, A, f, t, pot, vpair, fpair)
1235	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1236
1237	<	real( kind = dp ) :: pot, vpair, sw
1237	>	real( kind = dp ) :: vpair, sw
1238	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1239		real( kind = dp ), dimension(3) :: fpair
1240		real( kind = dp ), dimension(nLocal)   :: mfact
1241		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 893 | Line 1246 | contains
1246		logical, intent(inout) :: do_pot
1247		integer, intent(in) :: i, j
1248		real ( kind = dp ), intent(inout) :: rijsq
1249	<	real ( kind = dp )                :: r
1249	>	real ( kind = dp ), intent(inout) :: r_grp
1250		real ( kind = dp ), intent(inout) :: d(3)
1251	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1252	+	real ( kind = dp ), intent(inout) :: rCut
1253	+	real ( kind = dp ) :: r
1254		integer :: me_i, me_j
1255
1256	+	integer :: iHash
1257	+
1258		r = sqrt(rijsq)
1259		vpair = 0.0d0
1260		fpair(1:3) = 0.0d0
#	Line 909 | Line 1267 | contains
1267		me_j = atid(j)
1268		#endif
1269
1270	<	!    write(*,*) i, j, me_i, me_j
1270	>	iHash = InteractionHash(me_i, me_j)
1271
1272	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1273	<
1274	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
917	<	PropertyMap(me_j)%is_LennardJones ) then
918	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
919	<	endif
920	<
1272	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1273	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1274	>	pot(VDW_POT), f, do_pot)
1275		endif
1276
1277	<	if (FF_uses_charges .and. SIM_uses_charges) then
1278	<
1279	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
926	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
927	<	pot, f, do_pot)
928	<	endif
929	<
1277	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1278	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1279	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1280		endif
1281
1282	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1283	<
1284	<	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
935	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
936	<	pot, eFrame, f, t, do_pot)
937	<	if (FF_uses_RF .and. SIM_uses_RF) then
938	<	call accumulate_rf(i, j, r, eFrame, sw)
939	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
940	<	endif
941	<	endif
942	<
1282	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1283	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1284	>	pot(HB_POT), A, f, t, do_pot)
1285		endif
1286	<
1287	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1288	<
1289	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
948	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
949	<	pot, A, f, t, do_pot)
950	<	endif
951	<
1286	>
1287	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1288	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1289	>	pot(HB_POT), A, f, t, do_pot)
1290		endif
1291	<
1292	<
1293	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1294	<
957	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
958	<	PropertyMap(me_j)%is_GayBerne) then
959	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	<	pot, A, f, t, do_pot)
961	<	endif
962	<
1291	>
1292	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1293	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1294	>	pot(VDW_POT), A, f, t, do_pot)
1295		endif
1296
1297	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1298	<
1299	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
968	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
969	<	do_pot)
970	<	endif
971	<
1297	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1298	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1299	>	pot(VDW_POT), A, f, t, do_pot)
1300		endif
1301	+
1302	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1303	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1304	+	pot(METALLIC_POT), f, do_pot)
1305	+	endif
1306	+
1307	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1308	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1309	+	pot(VDW_POT), A, f, t, do_pot)
1310	+	endif
1311	+
1312	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1313	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1314	+	pot(VDW_POT), A, f, t, do_pot)
1315	+	endif
1316
1317	<
1318	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1319	<
977	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
978	<	if ( PropertyMap(me_i)%is_Shape .and. &
979	<	PropertyMap(me_j)%is_Shape ) then
980	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
981	<	pot, A, f, t, do_pot)
982	<	endif
983	<
1317	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1318	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1319	>	pot(METALLIC_POT), f, do_pot)
1320		endif
1321	+
1322
1323	+
1324		end subroutine do_pair
1325
1326	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1326	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1327		do_pot, do_stress, eFrame, A, f, t, pot)
1328
1329	<	real( kind = dp ) :: pot, sw
1330	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1331	<	real (kind=dp), dimension(9,nLocal) :: A
1332	<	real (kind=dp), dimension(3,nLocal) :: f
1333	<	real (kind=dp), dimension(3,nLocal) :: t
1334	<
997	<	logical, intent(inout) :: do_pot, do_stress
998	<	integer, intent(in) :: i, j
999	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1000	<	real ( kind = dp )                :: r, rc
1001	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1002	<
1003	<	logical :: is_EAM_i, is_EAM_j
1004	<
1005	<	integer :: me_i, me_j
1006	<
1329	>	real( kind = dp ) :: sw
1330	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1331	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1332	>	real (kind=dp), dimension(9,nLocal) :: A
1333	>	real (kind=dp), dimension(3,nLocal) :: f
1334	>	real (kind=dp), dimension(3,nLocal) :: t
1335
1336	+	logical, intent(inout) :: do_pot, do_stress
1337	+	integer, intent(in) :: i, j
1338	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1339	+	real ( kind = dp )                :: r, rc
1340	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1341	+
1342	+	integer :: me_i, me_j, iHash
1343	+
1344		r = sqrt(rijsq)
1009	–	if (SIM_uses_molecular_cutoffs) then
1010	–	rc = sqrt(rcijsq)
1011	–	else
1012	–	rc = r
1013	–	endif
1014	–
1345
1346		#ifdef IS_MPI
1347	<	me_i = atid_row(i)
1348	<	me_j = atid_col(j)
1347	>	me_i = atid_row(i)
1348	>	me_j = atid_col(j)
1349		#else
1350	<	me_i = atid(i)
1351	<	me_j = atid(j)
1350	>	me_i = atid(i)
1351	>	me_j = atid(j)
1352		#endif
1353	<
1354	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1355	<
1356	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1357	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1358	<
1359	<	endif
1360	<
1361	<	end subroutine do_prepair
1362	<
1363	<
1364	<	subroutine do_preforce(nlocal,pot)
1365	<	integer :: nlocal
1366	<	real( kind = dp ) :: pot
1367	<
1368	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1369	<	call calc_EAM_preforce_Frho(nlocal,pot)
1370	<	endif
1371	<
1372	<
1373	<	end subroutine do_preforce
1374	<
1375	<
1376	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1377	<
1378	<	real (kind = dp), dimension(3) :: q_i
1379	<	real (kind = dp), dimension(3) :: q_j
1380	<	real ( kind = dp ), intent(out) :: r_sq
1381	<	real( kind = dp ) :: d(3), scaled(3)
1382	<	integer i
1383	<
1384	<	d(1:3) = q_j(1:3) - q_i(1:3)
1385	<
1386	<	! Wrap back into periodic box if necessary
1387	<	if ( SIM_uses_PBC ) then
1388	<
1389	<	if( .not.boxIsOrthorhombic ) then
1390	<	! calc the scaled coordinates.
1391	<
1392	<	scaled = matmul(HmatInv, d)
1393	<
1394	<	! wrap the scaled coordinates
1395	<
1396	<	scaled = scaled  - anint(scaled)
1397	<
1398	<
1399	<	! calc the wrapped real coordinates from the wrapped scaled
1400	<	! coordinates
1401	<
1402	<	d = matmul(Hmat,scaled)
1403	<
1404	<	else
1405	<	! calc the scaled coordinates.
1406	<
1407	<	do i = 1, 3
1408	<	scaled(i) = d(i) * HmatInv(i,i)
1409	<
1410	<	! wrap the scaled coordinates
1411	<
1412	<	scaled(i) = scaled(i) - anint(scaled(i))
1413	<
1414	<	! calc the wrapped real coordinates from the wrapped scaled
1415	<	! coordinates
1416	<
1417	<	d(i) = scaled(i)*Hmat(i,i)
1418	<	enddo
1419	<	endif
1420	<
1421	<	endif
1422	<
1423	<	r_sq = dot_product(d,d)
1424	<
1425	<	end subroutine get_interatomic_vector
1426	<
1427	<	subroutine zero_work_arrays()
1428	<
1353	>
1354	>	iHash = InteractionHash(me_i, me_j)
1355	>
1356	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1357	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1358	>	endif
1359	>
1360	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1361	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1362	>	endif
1363	>
1364	>	end subroutine do_prepair
1365	>
1366	>
1367	>	subroutine do_preforce(nlocal,pot)
1368	>	integer :: nlocal
1369	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1370	>
1371	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1372	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1373	>	endif
1374	>	if (FF_uses_SC .and. SIM_uses_SC) then
1375	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1376	>	endif
1377	>
1378	>
1379	>	end subroutine do_preforce
1380	>
1381	>
1382	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1383	>
1384	>	real (kind = dp), dimension(3) :: q_i
1385	>	real (kind = dp), dimension(3) :: q_j
1386	>	real ( kind = dp ), intent(out) :: r_sq
1387	>	real( kind = dp ) :: d(3), scaled(3)
1388	>	integer i
1389	>
1390	>	d(1:3) = q_j(1:3) - q_i(1:3)
1391	>
1392	>	! Wrap back into periodic box if necessary
1393	>	if ( SIM_uses_PBC ) then
1394	>
1395	>	if( .not.boxIsOrthorhombic ) then
1396	>	! calc the scaled coordinates.
1397	>
1398	>	scaled = matmul(HmatInv, d)
1399	>
1400	>	! wrap the scaled coordinates
1401	>
1402	>	scaled = scaled  - anint(scaled)
1403	>
1404	>
1405	>	! calc the wrapped real coordinates from the wrapped scaled
1406	>	! coordinates
1407	>
1408	>	d = matmul(Hmat,scaled)
1409	>
1410	>	else
1411	>	! calc the scaled coordinates.
1412	>
1413	>	do i = 1, 3
1414	>	scaled(i) = d(i) * HmatInv(i,i)
1415	>
1416	>	! wrap the scaled coordinates
1417	>
1418	>	scaled(i) = scaled(i) - anint(scaled(i))
1419	>
1420	>	! calc the wrapped real coordinates from the wrapped scaled
1421	>	! coordinates
1422	>
1423	>	d(i) = scaled(i)*Hmat(i,i)
1424	>	enddo
1425	>	endif
1426	>
1427	>	endif
1428	>
1429	>	r_sq = dot_product(d,d)
1430	>
1431	>	end subroutine get_interatomic_vector
1432	>
1433	>	subroutine zero_work_arrays()
1434	>
1435		#ifdef IS_MPI
1100	–
1101	–	q_Row = 0.0_dp
1102	–	q_Col = 0.0_dp
1436
1437	<	q_group_Row = 0.0_dp
1438	<	q_group_Col = 0.0_dp
1439	<
1440	<	eFrame_Row = 0.0_dp
1441	<	eFrame_Col = 0.0_dp
1442	<
1443	<	A_Row = 0.0_dp
1444	<	A_Col = 0.0_dp
1445	<
1446	<	f_Row = 0.0_dp
1447	<	f_Col = 0.0_dp
1448	<	f_Temp = 0.0_dp
1449	<
1450	<	t_Row = 0.0_dp
1451	<	t_Col = 0.0_dp
1452	<	t_Temp = 0.0_dp
1453	<
1454	<	pot_Row = 0.0_dp
1455	<	pot_Col = 0.0_dp
1456	<	pot_Temp = 0.0_dp
1457	<
1458	<	rf_Row = 0.0_dp
1459	<	rf_Col = 0.0_dp
1460	<	rf_Temp = 0.0_dp
1128	<
1437	>	q_Row = 0.0_dp
1438	>	q_Col = 0.0_dp
1439	>
1440	>	q_group_Row = 0.0_dp
1441	>	q_group_Col = 0.0_dp
1442	>
1443	>	eFrame_Row = 0.0_dp
1444	>	eFrame_Col = 0.0_dp
1445	>
1446	>	A_Row = 0.0_dp
1447	>	A_Col = 0.0_dp
1448	>
1449	>	f_Row = 0.0_dp
1450	>	f_Col = 0.0_dp
1451	>	f_Temp = 0.0_dp
1452	>
1453	>	t_Row = 0.0_dp
1454	>	t_Col = 0.0_dp
1455	>	t_Temp = 0.0_dp
1456	>
1457	>	pot_Row = 0.0_dp
1458	>	pot_Col = 0.0_dp
1459	>	pot_Temp = 0.0_dp
1460	>
1461		#endif
1462	<
1463	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1464	<	call clean_EAM()
1465	<	endif
1466	<
1467	<	rf = 0.0_dp
1468	<	tau_Temp = 0.0_dp
1469	<	virial_Temp = 0.0_dp
1470	<	end subroutine zero_work_arrays
1471	<
1472	<	function skipThisPair(atom1, atom2) result(skip_it)
1473	<	integer, intent(in) :: atom1
1474	<	integer, intent(in), optional :: atom2
1475	<	logical :: skip_it
1476	<	integer :: unique_id_1, unique_id_2
1477	<	integer :: me_i,me_j
1478	<	integer :: i
1479	<
1480	<	skip_it = .false.
1481	<
1482	<	!! there are a number of reasons to skip a pair or a particle
1483	<	!! mostly we do this to exclude atoms who are involved in short
1484	<	!! range interactions (bonds, bends, torsions), but we also need
1485	<	!! to exclude some overcounted interactions that result from
1486	<	!! the parallel decomposition
1155	<
1462	>
1463	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1464	>	call clean_EAM()
1465	>	endif
1466	>
1467	>	tau_Temp = 0.0_dp
1468	>	virial_Temp = 0.0_dp
1469	>	end subroutine zero_work_arrays
1470	>
1471	>	function skipThisPair(atom1, atom2) result(skip_it)
1472	>	integer, intent(in) :: atom1
1473	>	integer, intent(in), optional :: atom2
1474	>	logical :: skip_it
1475	>	integer :: unique_id_1, unique_id_2
1476	>	integer :: me_i,me_j
1477	>	integer :: i
1478	>
1479	>	skip_it = .false.
1480	>
1481	>	!! there are a number of reasons to skip a pair or a particle
1482	>	!! mostly we do this to exclude atoms who are involved in short
1483	>	!! range interactions (bonds, bends, torsions), but we also need
1484	>	!! to exclude some overcounted interactions that result from
1485	>	!! the parallel decomposition
1486	>
1487		#ifdef IS_MPI
1488	<	!! in MPI, we have to look up the unique IDs for each atom
1489	<	unique_id_1 = AtomRowToGlobal(atom1)
1488	>	!! in MPI, we have to look up the unique IDs for each atom
1489	>	unique_id_1 = AtomRowToGlobal(atom1)
1490		#else
1491	<	!! in the normal loop, the atom numbers are unique
1492	<	unique_id_1 = atom1
1491	>	!! in the normal loop, the atom numbers are unique
1492	>	unique_id_1 = atom1
1493		#endif
1494	<
1495	<	!! We were called with only one atom, so just check the global exclude
1496	<	!! list for this atom
1497	<	if (.not. present(atom2)) then
1498	<	do i = 1, nExcludes_global
1499	<	if (excludesGlobal(i) == unique_id_1) then
1500	<	skip_it = .true.
1501	<	return
1502	<	end if
1503	<	end do
1504	<	return
1505	<	end if
1506	<
1494	>
1495	>	!! We were called with only one atom, so just check the global exclude
1496	>	!! list for this atom
1497	>	if (.not. present(atom2)) then
1498	>	do i = 1, nExcludes_global
1499	>	if (excludesGlobal(i) == unique_id_1) then
1500	>	skip_it = .true.
1501	>	return
1502	>	end if
1503	>	end do
1504	>	return
1505	>	end if
1506	>
1507		#ifdef IS_MPI
1508	<	unique_id_2 = AtomColToGlobal(atom2)
1508	>	unique_id_2 = AtomColToGlobal(atom2)
1509		#else
1510	<	unique_id_2 = atom2
1510	>	unique_id_2 = atom2
1511		#endif
1512	<
1512	>
1513		#ifdef IS_MPI
1514	<	!! this situation should only arise in MPI simulations
1515	<	if (unique_id_1 == unique_id_2) then
1516	<	skip_it = .true.
1517	<	return
1518	<	end if
1519	<
1520	<	!! this prevents us from doing the pair on multiple processors
1521	<	if (unique_id_1 < unique_id_2) then
1522	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1523	<	skip_it = .true.
1524	<	return
1525	<	endif
1526	<	else
1527	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1528	<	skip_it = .true.
1529	<	return
1530	<	endif
1531	<	endif
1514	>	!! this situation should only arise in MPI simulations
1515	>	if (unique_id_1 == unique_id_2) then
1516	>	skip_it = .true.
1517	>	return
1518	>	end if
1519	>
1520	>	!! this prevents us from doing the pair on multiple processors
1521	>	if (unique_id_1 < unique_id_2) then
1522	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1523	>	skip_it = .true.
1524	>	return
1525	>	endif
1526	>	else
1527	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1528	>	skip_it = .true.
1529	>	return
1530	>	endif
1531	>	endif
1532		#endif
1533	<
1534	<	!! the rest of these situations can happen in all simulations:
1535	<	do i = 1, nExcludes_global
1536	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1537	<	(excludesGlobal(i) == unique_id_2)) then
1538	<	skip_it = .true.
1539	<	return
1540	<	endif
1541	<	enddo
1542	<
1543	<	do i = 1, nSkipsForAtom(atom1)
1544	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1545	<	skip_it = .true.
1546	<	return
1547	<	endif
1548	<	end do
1549	<
1550	<	return
1551	<	end function skipThisPair
1552	<
1553	<	function FF_UsesDirectionalAtoms() result(doesit)
1554	<	logical :: doesit
1555	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1556	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1557	<	end function FF_UsesDirectionalAtoms
1558	<
1559	<	function FF_RequiresPrepairCalc() result(doesit)
1560	<	logical :: doesit
1561	<	doesit = FF_uses_EAM
1562	<	end function FF_RequiresPrepairCalc
1563	<
1233	<	function FF_RequiresPostpairCalc() result(doesit)
1234	<	logical :: doesit
1235	<	doesit = FF_uses_RF
1236	<	end function FF_RequiresPostpairCalc
1237	<
1533	>
1534	>	!! the rest of these situations can happen in all simulations:
1535	>	do i = 1, nExcludes_global
1536	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1537	>	(excludesGlobal(i) == unique_id_2)) then
1538	>	skip_it = .true.
1539	>	return
1540	>	endif
1541	>	enddo
1542	>
1543	>	do i = 1, nSkipsForAtom(atom1)
1544	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1545	>	skip_it = .true.
1546	>	return
1547	>	endif
1548	>	end do
1549	>
1550	>	return
1551	>	end function skipThisPair
1552	>
1553	>	function FF_UsesDirectionalAtoms() result(doesit)
1554	>	logical :: doesit
1555	>	doesit = FF_uses_DirectionalAtoms
1556	>	end function FF_UsesDirectionalAtoms
1557	>
1558	>	function FF_RequiresPrepairCalc() result(doesit)
1559	>	logical :: doesit
1560	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1561	>	.or. FF_uses_MEAM
1562	>	end function FF_RequiresPrepairCalc
1563	>
1564		#ifdef PROFILE
1565	<	function getforcetime() result(totalforcetime)
1566	<	real(kind=dp) :: totalforcetime
1567	<	totalforcetime = forcetime
1568	<	end function getforcetime
1565	>	function getforcetime() result(totalforcetime)
1566	>	real(kind=dp) :: totalforcetime
1567	>	totalforcetime = forcetime
1568	>	end function getforcetime
1569		#endif
1244	–
1245	–	!! This cleans componets of force arrays belonging only to fortran
1570
1571	<	subroutine add_stress_tensor(dpair, fpair)
1572	<
1573	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1574	<
1575	<	! because the d vector is the rj - ri vector, and
1576	<	! because fx, fy, fz are the force on atom i, we need a
1577	<	! negative sign here:
1578	<
1579	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1580	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1581	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1582	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1583	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1584	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1585	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1586	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1587	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1588	<
1589	<	virial_Temp = virial_Temp + &
1590	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1591	<
1592	<	end subroutine add_stress_tensor
1593	<
1571	>	!! This cleans componets of force arrays belonging only to fortran
1572	>
1573	>	subroutine add_stress_tensor(dpair, fpair)
1574	>
1575	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1576	>
1577	>	! because the d vector is the rj - ri vector, and
1578	>	! because fx, fy, fz are the force on atom i, we need a
1579	>	! negative sign here:
1580	>
1581	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1582	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1583	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1584	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1585	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1586	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1587	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1588	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1589	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1590	>
1591	>	virial_Temp = virial_Temp + &
1592	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1593	>
1594	>	end subroutine add_stress_tensor
1595	>
1596		end module doForces

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