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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 2717 by gezelter, Mon Apr 17 21:49:12 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 1.78 2006-04-17 21:49:12 gezelter Exp $, $Date: 2006-04-17 21:49:12 $, $Name: not supported by cvs2svn $, $Revision: 1.78 $
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
231	<	end subroutine setSimVariables
232	<
233	<	subroutine doReadyCheck(error)
234	<	integer, intent(out) :: error
269	>	end do
270
271	<	integer :: myStatus
271	>	end do
272
273	<	error = 0
273	>	haveInteractionHash = .true.
274	>	end subroutine createInteractionHash
275	>
276	>	subroutine createGtypeCutoffMap()
277	>
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 )
589	+	call setCutoffSC( defaultRcut )
590	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
591	+	call setHmatDangerousRcutValue(defaultRcut)
592	+
593	+	haveDefaultCutoffs = .true.
594	+	haveGtypeCutoffMap = .false.
595	+	end subroutine setCutoffs
596	+
597	+	subroutine cWasLame()
598	+
599	+	VisitCutoffsAfterComputing = .true.
600	+	return
601	+
602	+	end subroutine cWasLame
603	+
604	+	subroutine setCutoffPolicy(cutPolicy)
605	+
606	+	integer, intent(in) :: cutPolicy
607	+
608	+	cutoffPolicy = cutPolicy
609	+	haveCutoffPolicy = .true.
610	+	haveGtypeCutoffMap = .false.
611	+
612	+	end subroutine setCutoffPolicy
613	+
614	+	subroutine setElectrostaticMethod( thisESM )
615	+
616	+	integer, intent(in) :: thisESM
617	+
618	+	electrostaticSummationMethod = thisESM
619	+	haveElectrostaticSummationMethod = .true.
620	+
621	+	end subroutine setElectrostaticMethod
622	+
623	+	subroutine setSkinThickness( thisSkin )
624	+
625	+	real(kind=dp), intent(in) :: thisSkin
626	+
627	+	skinThickness = thisSkin
628	+	haveSkinThickness = .true.
629	+	haveGtypeCutoffMap = .false.
630	+
631	+	end subroutine setSkinThickness
632	+
633	+	subroutine setSimVariables()
634	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
635	+	SIM_uses_EAM = SimUsesEAM()
636	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
637	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
638	+	SIM_uses_PBC = SimUsesPBC()
639	+	SIM_uses_SC = SimUsesSC()
640	+
641	+	haveSIMvariables = .true.
642	+
643	+	return
644	+	end subroutine setSimVariables
645	+
646	+	subroutine doReadyCheck(error)
647	+	integer, intent(out) :: error
648	+
649	+	integer :: myStatus
650	+
651	+	error = 0
652	+
653	+	if (.not. haveInteractionHash) then
654	+	call createInteractionHash()
655		endif
656
657	+	if (.not. haveGtypeCutoffMap) then
658	+	call createGtypeCutoffMap()
659	+	endif
660	+
661	+
662	+	if (VisitCutoffsAfterComputing) then
663	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
664	+	call setHmatDangerousRcutValue(largestRcut)
665	+	call setLJsplineRmax(largestRcut)
666	+	call setCutoffEAM(largestRcut)
667	+	call setCutoffSC(largestRcut)
668	+	VisitCutoffsAfterComputing = .false.
669	+	endif
670	+
671	+
672		if (.not. haveSIMvariables) then
673		call setSimVariables()
674		endif
675
676	<	if (.not. haveRlist) then
677	<	write(default_error, *) 'rList has not been set in doForces!'
678	<	error = -1
679	<	return
680	<	endif
676	>	!  if (.not. haveRlist) then
677	>	!     write(default_error, *) 'rList has not been set in doForces!'
678	>	!     error = -1
679	>	!     return
680	>	!  endif
681
682		if (.not. haveNeighborList) then
683		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 281 | Line 700 | contains
700		#endif
701		return
702		end subroutine doReadyCheck
284	–
703
286	–	subroutine init_FF(use_RF_c, thisStat)
704
705	<	logical, intent(in) :: use_RF_c
705	>	subroutine init_FF(thisStat)
706
707		integer, intent(out) :: thisStat
708		integer :: my_status, nMatches
709		integer, pointer :: MatchList(:) => null()
293	–	real(kind=dp) :: rcut, rrf, rt, dielect
710
711		!! assume things are copacetic, unless they aren't
712		thisStat = 0
713
298	–	!! Fortran's version of a cast:
299	–	FF_uses_RF = use_RF_c
300	–
714		!! init_FF is called *after* all of the atom types have been
715		!! defined in atype_module using the new_atype subroutine.
716		!!
717		!! this will scan through the known atypes and figure out what
718		!! interactions are used by the force field.
719	<
719	>
720		FF_uses_DirectionalAtoms = .false.
308	–	FF_uses_LennardJones = .false.
309	–	FF_uses_Electrostatic = .false.
310	–	FF_uses_Charges = .false.
721		FF_uses_Dipoles = .false.
312	–	FF_uses_Sticky = .false.
722		FF_uses_GayBerne = .false.
723		FF_uses_EAM = .false.
724	<	FF_uses_Shapes = .false.
725	<	FF_uses_FLARB = .false.
317	<
724	>	FF_uses_SC = .false.
725	>
726		call getMatchingElementList(atypes, "is_Directional", .true., &
727		nMatches, MatchList)
728		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
729
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	–
730		call getMatchingElementList(atypes, "is_Dipole", .true., &
731		nMatches, MatchList)
732	<	if (nMatches .gt. 0) then
342	<	FF_uses_dipoles = .true.
343	<	FF_uses_electrostatic = .true.
344	<	FF_uses_DirectionalAtoms = .true.
345	<	endif
732	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
733
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	–
734		call getMatchingElementList(atypes, "is_GayBerne", .true., &
735		nMatches, MatchList)
736	<	if (nMatches .gt. 0) then
737	<	FF_uses_GayBerne = .true.
358	<	FF_uses_DirectionalAtoms = .true.
359	<	endif
360	<
736	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
737	>
738		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
739		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
740
741	<	call getMatchingElementList(atypes, "is_FLARB", .true., &
742	<	nMatches, MatchList)
373	<	if (nMatches .gt. 0) FF_uses_FLARB = .true.
741	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
742	>	if (nMatches .gt. 0) FF_uses_SC = .true.
743
744	<	!! Assume sanity (for the sake of argument)
744	>
745		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
746
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	–
747		if (FF_uses_EAM) then
748	<	call init_EAM_FF(my_status)
748	>	call init_EAM_FF(my_status)
749		if (my_status /= 0) then
750		write(default_error, *) "init_EAM_FF returned a bad status"
751		thisStat = -1
#	Line 411 | Line 754 | contains
754		end if
755		endif
756
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	–
757		if (.not. haveNeighborList) then
758		!! Create neighbor lists
759		call expandNeighborList(nLocal, my_status)
#	Line 432 | Line 763 | contains
763		return
764		endif
765		haveNeighborList = .true.
766	<	endif
767	<
766	>	endif
767	>
768		end subroutine init_FF
438	–
769
770	+
771		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
772		!------------------------------------------------------------->
773		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 456 | Line 787 | contains
787
788		!! Stress Tensor
789		real( kind = dp), dimension(9) :: tau
790	<	real ( kind = dp ) :: pot
790	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
791		logical ( kind = 2) :: do_pot_c, do_stress_c
792		logical :: do_pot
793		logical :: do_stress
794		logical :: in_switching_region
795		#ifdef IS_MPI
796	<	real( kind = DP ) :: pot_local
796	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
797		integer :: nAtomsInRow
798		integer :: nAtomsInCol
799		integer :: nprocs
#	Line 477 | Line 808 | contains
808		integer :: nlist
809		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
810		real( kind = DP ) :: sw, dswdr, swderiv, mf
811	+	real( kind = DP ) :: rVal
812		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
813		real(kind=dp) :: rfpot, mu_i, virial
814	+	real(kind=dp):: rCut
815		integer :: me_i, me_j, n_in_i, n_in_j
816		logical :: is_dp_i
817		integer :: neighborListSize
#	Line 486 | Line 819 | contains
819		integer :: localError
820		integer :: propPack_i, propPack_j
821		integer :: loopStart, loopEnd, loop
822	+	integer :: iHash
823	+	integer :: i1
824	+
825
490	–	real(kind=dp) :: listSkin = 1.0
491	–
826		!! initialize local variables
827	<
827	>
828		#ifdef IS_MPI
829		pot_local = 0.0_dp
830		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 500 | Line 834 | contains
834		#else
835		natoms = nlocal
836		#endif
837	<
837	>
838		call doReadyCheck(localError)
839		if ( localError .ne. 0 ) then
840		call handleError("do_force_loop", "Not Initialized")
#	Line 508 | Line 842 | contains
842		return
843		end if
844		call zero_work_arrays()
845	<
845	>
846		do_pot = do_pot_c
847		do_stress = do_stress_c
848	<
848	>
849		! Gather all information needed by all force loops:
850	<
850	>
851		#ifdef IS_MPI
852	<
852	>
853		call gather(q, q_Row, plan_atom_row_3d)
854		call gather(q, q_Col, plan_atom_col_3d)
855
856		call gather(q_group, q_group_Row, plan_group_row_3d)
857		call gather(q_group, q_group_Col, plan_group_col_3d)
858	<
858	>
859		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
860		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
861		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
862	<
862	>
863		call gather(A, A_Row, plan_atom_row_rotation)
864		call gather(A, A_Col, plan_atom_col_rotation)
865		endif
866	<
866	>
867		#endif
868	<
868	>
869		!! Begin force loop timing:
870		#ifdef PROFILE
871		call cpu_time(forceTimeInitial)
872		nloops = nloops + 1
873		#endif
874	<
874	>
875		loopEnd = PAIR_LOOP
876		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
877		loopStart = PREPAIR_LOOP
#	Line 551 | Line 885 | contains
885		! (but only on the first time through):
886		if (loop .eq. loopStart) then
887		#ifdef IS_MPI
888	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
889	<	update_nlist)
888	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
889	>	update_nlist)
890		#else
891	<	call checkNeighborList(nGroups, q_group, listSkin, &
892	<	update_nlist)
891	>	call checkNeighborList(nGroups, q_group, skinThickness, &
892	>	update_nlist)
893		#endif
894		endif
895	<
895	>
896		if (update_nlist) then
897		!! save current configuration and construct neighbor list
898		#ifdef IS_MPI
#	Line 569 | Line 903 | contains
903		neighborListSize = size(list)
904		nlist = 0
905		endif
906	<
906	>
907		istart = 1
908		#ifdef IS_MPI
909		iend = nGroupsInRow
#	Line 579 | Line 913 | contains
913		outer: do i = istart, iend
914
915		if (update_nlist) point(i) = nlist + 1
916	<
916	>
917		n_in_i = groupStartRow(i+1) - groupStartRow(i)
918	<
918	>
919		if (update_nlist) then
920		#ifdef IS_MPI
921		jstart = 1
#	Line 596 | Line 930 | contains
930		! make sure group i has neighbors
931		if (jstart .gt. jend) cycle outer
932		endif
933	<
933	>
934		do jnab = jstart, jend
935		if (update_nlist) then
936		j = jnab
#	Line 605 | Line 939 | contains
939		endif
940
941		#ifdef IS_MPI
942	+	me_j = atid_col(j)
943		call get_interatomic_vector(q_group_Row(:,i), &
944		q_group_Col(:,j), d_grp, rgrpsq)
945		#else
946	+	me_j = atid(j)
947		call get_interatomic_vector(q_group(:,i), &
948		q_group(:,j), d_grp, rgrpsq)
949	<	#endif
949	>	#endif
950
951	<	if (rgrpsq < rlistsq) then
951	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
952		if (update_nlist) then
953		nlist = nlist + 1
954	<
954	>
955		if (nlist > neighborListSize) then
956		#ifdef IS_MPI
957		call expandNeighborList(nGroupsInRow, listerror)
#	Line 629 | Line 965 | contains
965		end if
966		neighborListSize = size(list)
967		endif
968	<
968	>
969		list(nlist) = j
970		endif
971	<
972	<	if (loop .eq. PAIR_LOOP) then
637	<	vij = 0.0d0
638	<	fij(1:3) = 0.0d0
639	<	endif
971	>
972	>
973
974	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
975	<	in_switching_region)
976	<
977	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
978	<
979	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
974	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
975	>
976	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
977	>	if (loop .eq. PAIR_LOOP) then
978	>	vij = 0.0d0
979	>	fij(1) = 0.0_dp
980	>	fij(2) = 0.0_dp
981	>	fij(3) = 0.0_dp
982	>	endif
983
984	<	atom1 = groupListRow(ia)
984	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
985	>	group_switch, in_switching_region)
986
987	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
987	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
988	>
989	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
990
991	<	atom2 = groupListCol(jb)
991	>	atom1 = groupListRow(ia)
992
993	<	if (skipThisPair(atom1, atom2)) cycle inner
994	<
995	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
996	<	d_atm(1:3) = d_grp(1:3)
997	<	ratmsq = rgrpsq
998	<	else
993	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
994	>
995	>	atom2 = groupListCol(jb)
996	>
997	>	if (skipThisPair(atom1, atom2))  cycle inner
998	>
999	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1000	>	d_atm(1) = d_grp(1)
1001	>	d_atm(2) = d_grp(2)
1002	>	d_atm(3) = d_grp(3)
1003	>	ratmsq = rgrpsq
1004	>	else
1005		#ifdef IS_MPI
1006	<	call get_interatomic_vector(q_Row(:,atom1), &
1007	<	q_Col(:,atom2), d_atm, ratmsq)
1006	>	call get_interatomic_vector(q_Row(:,atom1), &
1007	>	q_Col(:,atom2), d_atm, ratmsq)
1008		#else
1009	<	call get_interatomic_vector(q(:,atom1), &
1010	<	q(:,atom2), d_atm, ratmsq)
1009	>	call get_interatomic_vector(q(:,atom1), &
1010	>	q(:,atom2), d_atm, ratmsq)
1011		#endif
1012	<	endif
1013	<
1014	<	if (loop .eq. PREPAIR_LOOP) then
1012	>	endif
1013	>
1014	>	if (loop .eq. PREPAIR_LOOP) then
1015		#ifdef IS_MPI
1016	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1017	<	rgrpsq, d_grp, do_pot, do_stress, &
1018	<	eFrame, A, f, t, pot_local)
1016	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1017	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1018	>	eFrame, A, f, t, pot_local)
1019		#else
1020	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1021	<	rgrpsq, d_grp, do_pot, do_stress, &
1022	<	eFrame, A, f, t, pot)
1020	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1021	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1022	>	eFrame, A, f, t, pot)
1023		#endif
1024	<	else
1024	>	else
1025		#ifdef IS_MPI
1026	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1027	<	do_pot, &
1028	<	eFrame, A, f, t, pot_local, vpair, fpair)
1026	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1027	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1028	>	fpair, d_grp, rgrp, rCut)
1029		#else
1030	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1031	<	do_pot,  &
1032	<	eFrame, A, f, t, pot, vpair, fpair)
1030	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1031	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1032	>	d_grp, rgrp, rCut)
1033		#endif
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)
1045	<	fij(2) = fij(2) + swderiv*d_grp(2)
1046	<	fij(3) = fij(3) + swderiv*d_grp(3)
1047	<
1048	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
1049	<	atom1=groupListRow(ia)
1050	<	mf = mfactRow(atom1)
1034	>	vij = vij + vpair
1035	>	fij(1) = fij(1) + fpair(1)
1036	>	fij(2) = fij(2) + fpair(2)
1037	>	fij(3) = fij(3) + fpair(3)
1038	>	endif
1039	>	enddo inner
1040	>	enddo
1041	>
1042	>	if (loop .eq. PAIR_LOOP) then
1043	>	if (in_switching_region) then
1044	>	swderiv = vij*dswdr/rgrp
1045	>	fij(1) = fij(1) + swderiv*d_grp(1)
1046	>	fij(2) = fij(2) + swderiv*d_grp(2)
1047	>	fij(3) = fij(3) + swderiv*d_grp(3)
1048	>
1049	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1050	>	atom1=groupListRow(ia)
1051	>	mf = mfactRow(atom1)
1052		#ifdef IS_MPI
1053	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1054	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1055	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1053	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1054	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1055	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1056		#else
1057	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1058	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1059	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1057	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1058	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1059	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1060		#endif
1061	<	enddo
1062	<
1063	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1064	<	atom2=groupListCol(jb)
1065	<	mf = mfactCol(atom2)
1061	>	enddo
1062	>
1063	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1064	>	atom2=groupListCol(jb)
1065	>	mf = mfactCol(atom2)
1066		#ifdef IS_MPI
1067	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1068	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1069	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1067	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1068	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1069	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1070		#else
1071	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1072	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1073	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1071	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1072	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1073	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1074		#endif
1075	<	enddo
1075	>	enddo
1076	>	endif
1077	>
1078	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1079		endif
731	–
732	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1080		endif
1081	<	end if
1081	>	endif
1082		enddo
1083	+
1084		enddo outer
1085	<
1085	>
1086		if (update_nlist) then
1087		#ifdef IS_MPI
1088		point(nGroupsInRow + 1) = nlist + 1
#	Line 748 | Line 1096 | contains
1096		update_nlist = .false.
1097		endif
1098		endif
1099	<
1099	>
1100		if (loop .eq. PREPAIR_LOOP) then
1101		call do_preforce(nlocal, pot)
1102		endif
1103	<
1103	>
1104		enddo
1105	<
1105	>
1106		!! Do timing
1107		#ifdef PROFILE
1108		call cpu_time(forceTimeFinal)
1109		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1110		#endif
1111	<
1111	>
1112		#ifdef IS_MPI
1113		!!distribute forces
1114	<
1114	>
1115		f_temp = 0.0_dp
1116		call scatter(f_Row,f_temp,plan_atom_row_3d)
1117		do i = 1,nlocal
1118		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1119		end do
1120	<
1120	>
1121		f_temp = 0.0_dp
1122		call scatter(f_Col,f_temp,plan_atom_col_3d)
1123		do i = 1,nlocal
1124		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1125		end do
1126	<
1126	>
1127		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1128		t_temp = 0.0_dp
1129		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 784 | Line 1132 | contains
1132		end do
1133		t_temp = 0.0_dp
1134		call scatter(t_Col,t_temp,plan_atom_col_3d)
1135	<
1135	>
1136		do i = 1,nlocal
1137		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1138		end do
1139		endif
1140	<
1140	>
1141		if (do_pot) then
1142		! scatter/gather pot_row into the members of my column
1143	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1144	<
1143	>	do i = 1,LR_POT_TYPES
1144	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1145	>	end do
1146		! scatter/gather pot_local into all other procs
1147		! add resultant to get total pot
1148		do i = 1, nlocal
1149	<	pot_local = pot_local + pot_Temp(i)
1149	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1150	>	+ pot_Temp(1:LR_POT_TYPES,i)
1151		enddo
1152	<
1152	>
1153		pot_Temp = 0.0_DP
1154	<
1155	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1154	>	do i = 1,LR_POT_TYPES
1155	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1156	>	end do
1157		do i = 1, nlocal
1158	<	pot_local = pot_local + pot_Temp(i)
1158	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1159	>	+ pot_Temp(1:LR_POT_TYPES,i)
1160		enddo
1161	<
1161	>
1162		endif
1163		#endif
1164	<
1165	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1166	<
815	<	if (FF_uses_RF .and. SIM_uses_RF) then
1164	>
1165	>	if (SIM_requires_postpair_calc) then
1166	>	do i = 1, nlocal
1167
1168	<	#ifdef IS_MPI
1169	<	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
1168	>	! we loop only over the local atoms, so we don't need row and column
1169	>	! lookups for the types
1170
1171	<	do i = 1, nLocal
1172	<
1173	<	rfpot = 0.0_DP
1171	>	me_i = atid(i)
1172	>
1173	>	! is the atom electrostatic?  See if it would have an
1174	>	! electrostatic interaction with itself
1175	>	iHash = InteractionHash(me_i,me_i)
1176	>
1177	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1178		#ifdef IS_MPI
1179	<	me_i = atid_row(i)
1179	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1180	>	t, do_pot)
1181		#else
1182	<	me_i = atid(i)
1182	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1183	>	t, do_pot)
1184		#endif
1185	+	endif
1186	+
1187	+
1188	+	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1189
1190	<	if (PropertyMap(me_i)%is_Dipole) then
1190	>	! loop over the excludes to accumulate RF stuff we've
1191	>	! left out of the normal pair loop
1192	>
1193	>	do i1 = 1, nSkipsForAtom(i)
1194	>	j = skipsForAtom(i, i1)
1195
1196	<	mu_i = getDipoleMoment(me_i)
1197	<
1198	<	!! The reaction field needs to include a self contribution
1199	<	!! to the field:
1200	<	call accumulate_self_rf(i, mu_i, eFrame)
1201	<	!! Get the reaction field contribution to the
1202	<	!! potential and torques:
843	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1196	>	! prevent overcounting of the skips
1197	>	if (i.lt.j) then
1198	>	call get_interatomic_vector(q(:,i), &
1199	>	q(:,j), d_atm, ratmsq)
1200	>	rVal = dsqrt(ratmsq)
1201	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1202	>	in_switching_region)
1203		#ifdef IS_MPI
1204	<	pot_local = pot_local + rfpot
1204	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1205	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1206		#else
1207	<	pot = pot + rfpot
1208	<
1207	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1208	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1209		#endif
1210	<	endif
1211	<	enddo
1212	<	endif
1210	>	endif
1211	>	enddo
1212	>	endif
1213	>	enddo
1214		endif
1215
855	–
1216		#ifdef IS_MPI
1217
1218		if (do_pot) then
1219	<	pot = pot + pot_local
1220	<	!! 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...
1219	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1220	>	mpi_comm_world,mpi_err)
1221		endif
1222
1223		if (do_stress) then
#	Line 876 | Line 1235 | contains
1235		endif
1236
1237		#endif
1238	<
1238	>
1239		end subroutine do_force_loop
1240	<
1240	>
1241		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1242	<	eFrame, A, f, t, pot, vpair, fpair)
1242	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1243
1244	<	real( kind = dp ) :: pot, vpair, sw
1244	>	real( kind = dp ) :: vpair, sw
1245	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1246		real( kind = dp ), dimension(3) :: fpair
1247		real( kind = dp ), dimension(nLocal)   :: mfact
1248		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 893 | Line 1253 | contains
1253		logical, intent(inout) :: do_pot
1254		integer, intent(in) :: i, j
1255		real ( kind = dp ), intent(inout) :: rijsq
1256	<	real ( kind = dp )                :: r
1256	>	real ( kind = dp ), intent(inout) :: r_grp
1257		real ( kind = dp ), intent(inout) :: d(3)
1258	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1259	+	real ( kind = dp ), intent(inout) :: rCut
1260	+	real ( kind = dp ) :: r
1261		integer :: me_i, me_j
1262
1263	+	integer :: iHash
1264	+
1265		r = sqrt(rijsq)
1266		vpair = 0.0d0
1267		fpair(1:3) = 0.0d0
#	Line 909 | Line 1274 | contains
1274		me_j = atid(j)
1275		#endif
1276
1277	<	!    write(*,*) i, j, me_i, me_j
1277	>	iHash = InteractionHash(me_i, me_j)
1278
1279	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1280	<
1281	<	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	<
1279	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1280	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1281	>	pot(VDW_POT), f, do_pot)
1282		endif
1283
1284	<	if (FF_uses_charges .and. SIM_uses_charges) then
1285	<
1286	<	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	<
1284	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1285	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1286	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1287		endif
1288
1289	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1290	<
1291	<	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	<
1289	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1290	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1291	>	pot(HB_POT), A, f, t, do_pot)
1292		endif
1293	<
1294	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1295	<
1296	<	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	<
1293	>
1294	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1295	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1296	>	pot(HB_POT), A, f, t, do_pot)
1297		endif
1298	<
1299	<
1300	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1301	<
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	<
1298	>
1299	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1300	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1301	>	pot(VDW_POT), A, f, t, do_pot)
1302		endif
1303
1304	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1305	<
1306	<	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	<
1304	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1305	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1306	>	pot(VDW_POT), A, f, t, do_pot)
1307		endif
1308	+
1309	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1310	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1311	+	pot(METALLIC_POT), f, do_pot)
1312	+	endif
1313	+
1314	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1315	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1316	+	pot(VDW_POT), A, f, t, do_pot)
1317	+	endif
1318	+
1319	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1320	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1321	+	pot(VDW_POT), A, f, t, do_pot)
1322	+	endif
1323
1324	<
1325	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1326	<
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	<
1324	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1325	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1326	>	pot(METALLIC_POT), f, do_pot)
1327		endif
1328	+
1329
1330	+
1331		end subroutine do_pair
1332
1333	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1333	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1334		do_pot, do_stress, eFrame, A, f, t, pot)
1335
1336	<	real( kind = dp ) :: pot, sw
1337	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1338	<	real (kind=dp), dimension(9,nLocal) :: A
1339	<	real (kind=dp), dimension(3,nLocal) :: f
1340	<	real (kind=dp), dimension(3,nLocal) :: t
1341	<
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	<
1336	>	real( kind = dp ) :: sw
1337	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1338	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1339	>	real (kind=dp), dimension(9,nLocal) :: A
1340	>	real (kind=dp), dimension(3,nLocal) :: f
1341	>	real (kind=dp), dimension(3,nLocal) :: t
1342
1343	+	logical, intent(inout) :: do_pot, do_stress
1344	+	integer, intent(in) :: i, j
1345	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1346	+	real ( kind = dp )                :: r, rc
1347	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1348	+
1349	+	integer :: me_i, me_j, iHash
1350	+
1351		r = sqrt(rijsq)
1009	–	if (SIM_uses_molecular_cutoffs) then
1010	–	rc = sqrt(rcijsq)
1011	–	else
1012	–	rc = r
1013	–	endif
1014	–
1352
1353		#ifdef IS_MPI
1354	<	me_i = atid_row(i)
1355	<	me_j = atid_col(j)
1354	>	me_i = atid_row(i)
1355	>	me_j = atid_col(j)
1356		#else
1357	<	me_i = atid(i)
1358	<	me_j = atid(j)
1357	>	me_i = atid(i)
1358	>	me_j = atid(j)
1359		#endif
1360	<
1361	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1362	<
1363	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1364	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1365	<
1366	<	endif
1367	<
1368	<	end subroutine do_prepair
1369	<
1370	<
1371	<	subroutine do_preforce(nlocal,pot)
1372	<	integer :: nlocal
1373	<	real( kind = dp ) :: pot
1374	<
1375	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1376	<	call calc_EAM_preforce_Frho(nlocal,pot)
1377	<	endif
1378	<
1379	<
1380	<	end subroutine do_preforce
1381	<
1382	<
1383	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1384	<
1385	<	real (kind = dp), dimension(3) :: q_i
1386	<	real (kind = dp), dimension(3) :: q_j
1387	<	real ( kind = dp ), intent(out) :: r_sq
1388	<	real( kind = dp ) :: d(3), scaled(3)
1389	<	integer i
1390	<
1391	<	d(1:3) = q_j(1:3) - q_i(1:3)
1392	<
1393	<	! Wrap back into periodic box if necessary
1394	<	if ( SIM_uses_PBC ) then
1395	<
1396	<	if( .not.boxIsOrthorhombic ) then
1397	<	! calc the scaled coordinates.
1398	<
1399	<	scaled = matmul(HmatInv, d)
1400	<
1401	<	! wrap the scaled coordinates
1402	<
1403	<	scaled = scaled  - anint(scaled)
1404	<
1405	<
1406	<	! calc the wrapped real coordinates from the wrapped scaled
1407	<	! coordinates
1408	<
1409	<	d = matmul(Hmat,scaled)
1410	<
1411	<	else
1412	<	! calc the scaled coordinates.
1413	<
1414	<	do i = 1, 3
1415	<	scaled(i) = d(i) * HmatInv(i,i)
1416	<
1417	<	! wrap the scaled coordinates
1418	<
1419	<	scaled(i) = scaled(i) - anint(scaled(i))
1420	<
1421	<	! calc the wrapped real coordinates from the wrapped scaled
1422	<	! coordinates
1423	<
1424	<	d(i) = scaled(i)*Hmat(i,i)
1425	<	enddo
1426	<	endif
1427	<
1428	<	endif
1429	<
1430	<	r_sq = dot_product(d,d)
1431	<
1432	<	end subroutine get_interatomic_vector
1433	<
1434	<	subroutine zero_work_arrays()
1435	<
1360	>
1361	>	iHash = InteractionHash(me_i, me_j)
1362	>
1363	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1364	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1365	>	endif
1366	>
1367	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1368	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1369	>	endif
1370	>
1371	>	end subroutine do_prepair
1372	>
1373	>
1374	>	subroutine do_preforce(nlocal,pot)
1375	>	integer :: nlocal
1376	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1377	>
1378	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1379	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1380	>	endif
1381	>	if (FF_uses_SC .and. SIM_uses_SC) then
1382	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1383	>	endif
1384	>
1385	>
1386	>	end subroutine do_preforce
1387	>
1388	>
1389	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1390	>
1391	>	real (kind = dp), dimension(3) :: q_i
1392	>	real (kind = dp), dimension(3) :: q_j
1393	>	real ( kind = dp ), intent(out) :: r_sq
1394	>	real( kind = dp ) :: d(3), scaled(3)
1395	>	integer i
1396	>
1397	>	d(1) = q_j(1) - q_i(1)
1398	>	d(2) = q_j(2) - q_i(2)
1399	>	d(3) = q_j(3) - q_i(3)
1400	>
1401	>	! Wrap back into periodic box if necessary
1402	>	if ( SIM_uses_PBC ) then
1403	>
1404	>	if( .not.boxIsOrthorhombic ) then
1405	>	! calc the scaled coordinates.
1406	>
1407	>	scaled = matmul(HmatInv, d)
1408	>
1409	>	! wrap the scaled coordinates
1410	>
1411	>	scaled = scaled  - anint(scaled)
1412	>
1413	>
1414	>	! calc the wrapped real coordinates from the wrapped scaled
1415	>	! coordinates
1416	>
1417	>	d = matmul(Hmat,scaled)
1418	>
1419	>	else
1420	>	! calc the scaled coordinates.
1421	>
1422	>
1423	>	scaled(1) = d(1) * HmatInv(1,1)
1424	>	scaled(2) = d(2) * HmatInv(2,2)
1425	>	scaled(3) = d(3) * HmatInv(3,3)
1426	>
1427	>	! wrap the scaled coordinates
1428	>
1429	>	scaled(1) = scaled(1) - dnint(scaled(1))
1430	>	scaled(2) = scaled(2) - dnint(scaled(2))
1431	>	scaled(3) = scaled(3) - dnint(scaled(3))
1432	>
1433	>	! calc the wrapped real coordinates from the wrapped scaled
1434	>	! coordinates
1435	>
1436	>	d(1) = scaled(1)*Hmat(1,1)
1437	>	d(2) = scaled(2)*Hmat(2,2)
1438	>	d(3) = scaled(3)*Hmat(3,3)
1439	>
1440	>	endif
1441	>
1442	>	endif
1443	>
1444	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1445	>
1446	>	end subroutine get_interatomic_vector
1447	>
1448	>	subroutine zero_work_arrays()
1449	>
1450		#ifdef IS_MPI
1100	–
1101	–	q_Row = 0.0_dp
1102	–	q_Col = 0.0_dp
1451
1452	<	q_group_Row = 0.0_dp
1453	<	q_group_Col = 0.0_dp
1454	<
1455	<	eFrame_Row = 0.0_dp
1456	<	eFrame_Col = 0.0_dp
1457	<
1458	<	A_Row = 0.0_dp
1459	<	A_Col = 0.0_dp
1460	<
1461	<	f_Row = 0.0_dp
1462	<	f_Col = 0.0_dp
1463	<	f_Temp = 0.0_dp
1464	<
1465	<	t_Row = 0.0_dp
1466	<	t_Col = 0.0_dp
1467	<	t_Temp = 0.0_dp
1468	<
1469	<	pot_Row = 0.0_dp
1470	<	pot_Col = 0.0_dp
1471	<	pot_Temp = 0.0_dp
1472	<
1473	<	rf_Row = 0.0_dp
1474	<	rf_Col = 0.0_dp
1475	<	rf_Temp = 0.0_dp
1128	<
1452	>	q_Row = 0.0_dp
1453	>	q_Col = 0.0_dp
1454	>
1455	>	q_group_Row = 0.0_dp
1456	>	q_group_Col = 0.0_dp
1457	>
1458	>	eFrame_Row = 0.0_dp
1459	>	eFrame_Col = 0.0_dp
1460	>
1461	>	A_Row = 0.0_dp
1462	>	A_Col = 0.0_dp
1463	>
1464	>	f_Row = 0.0_dp
1465	>	f_Col = 0.0_dp
1466	>	f_Temp = 0.0_dp
1467	>
1468	>	t_Row = 0.0_dp
1469	>	t_Col = 0.0_dp
1470	>	t_Temp = 0.0_dp
1471	>
1472	>	pot_Row = 0.0_dp
1473	>	pot_Col = 0.0_dp
1474	>	pot_Temp = 0.0_dp
1475	>
1476		#endif
1477	<
1478	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1479	<	call clean_EAM()
1480	<	endif
1481	<
1482	<	rf = 0.0_dp
1483	<	tau_Temp = 0.0_dp
1484	<	virial_Temp = 0.0_dp
1485	<	end subroutine zero_work_arrays
1486	<
1487	<	function skipThisPair(atom1, atom2) result(skip_it)
1488	<	integer, intent(in) :: atom1
1489	<	integer, intent(in), optional :: atom2
1490	<	logical :: skip_it
1491	<	integer :: unique_id_1, unique_id_2
1492	<	integer :: me_i,me_j
1493	<	integer :: i
1494	<
1495	<	skip_it = .false.
1496	<
1497	<	!! there are a number of reasons to skip a pair or a particle
1498	<	!! mostly we do this to exclude atoms who are involved in short
1499	<	!! range interactions (bonds, bends, torsions), but we also need
1500	<	!! to exclude some overcounted interactions that result from
1501	<	!! the parallel decomposition
1155	<
1477	>
1478	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1479	>	call clean_EAM()
1480	>	endif
1481	>
1482	>	tau_Temp = 0.0_dp
1483	>	virial_Temp = 0.0_dp
1484	>	end subroutine zero_work_arrays
1485	>
1486	>	function skipThisPair(atom1, atom2) result(skip_it)
1487	>	integer, intent(in) :: atom1
1488	>	integer, intent(in), optional :: atom2
1489	>	logical :: skip_it
1490	>	integer :: unique_id_1, unique_id_2
1491	>	integer :: me_i,me_j
1492	>	integer :: i
1493	>
1494	>	skip_it = .false.
1495	>
1496	>	!! there are a number of reasons to skip a pair or a particle
1497	>	!! mostly we do this to exclude atoms who are involved in short
1498	>	!! range interactions (bonds, bends, torsions), but we also need
1499	>	!! to exclude some overcounted interactions that result from
1500	>	!! the parallel decomposition
1501	>
1502		#ifdef IS_MPI
1503	<	!! in MPI, we have to look up the unique IDs for each atom
1504	<	unique_id_1 = AtomRowToGlobal(atom1)
1503	>	!! in MPI, we have to look up the unique IDs for each atom
1504	>	unique_id_1 = AtomRowToGlobal(atom1)
1505		#else
1506	<	!! in the normal loop, the atom numbers are unique
1507	<	unique_id_1 = atom1
1506	>	!! in the normal loop, the atom numbers are unique
1507	>	unique_id_1 = atom1
1508		#endif
1509	<
1510	<	!! We were called with only one atom, so just check the global exclude
1511	<	!! list for this atom
1512	<	if (.not. present(atom2)) then
1513	<	do i = 1, nExcludes_global
1514	<	if (excludesGlobal(i) == unique_id_1) then
1515	<	skip_it = .true.
1516	<	return
1517	<	end if
1518	<	end do
1519	<	return
1520	<	end if
1521	<
1509	>
1510	>	!! We were called with only one atom, so just check the global exclude
1511	>	!! list for this atom
1512	>	if (.not. present(atom2)) then
1513	>	do i = 1, nExcludes_global
1514	>	if (excludesGlobal(i) == unique_id_1) then
1515	>	skip_it = .true.
1516	>	return
1517	>	end if
1518	>	end do
1519	>	return
1520	>	end if
1521	>
1522		#ifdef IS_MPI
1523	<	unique_id_2 = AtomColToGlobal(atom2)
1523	>	unique_id_2 = AtomColToGlobal(atom2)
1524		#else
1525	<	unique_id_2 = atom2
1525	>	unique_id_2 = atom2
1526		#endif
1527	<
1527	>
1528		#ifdef IS_MPI
1529	<	!! this situation should only arise in MPI simulations
1530	<	if (unique_id_1 == unique_id_2) then
1531	<	skip_it = .true.
1532	<	return
1533	<	end if
1534	<
1535	<	!! this prevents us from doing the pair on multiple processors
1536	<	if (unique_id_1 < unique_id_2) then
1537	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1538	<	skip_it = .true.
1539	<	return
1540	<	endif
1541	<	else
1542	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1543	<	skip_it = .true.
1544	<	return
1545	<	endif
1546	<	endif
1529	>	!! this situation should only arise in MPI simulations
1530	>	if (unique_id_1 == unique_id_2) then
1531	>	skip_it = .true.
1532	>	return
1533	>	end if
1534	>
1535	>	!! this prevents us from doing the pair on multiple processors
1536	>	if (unique_id_1 < unique_id_2) then
1537	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1538	>	skip_it = .true.
1539	>	return
1540	>	endif
1541	>	else
1542	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1543	>	skip_it = .true.
1544	>	return
1545	>	endif
1546	>	endif
1547		#endif
1548	<
1549	<	!! the rest of these situations can happen in all simulations:
1550	<	do i = 1, nExcludes_global
1551	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1552	<	(excludesGlobal(i) == unique_id_2)) then
1553	<	skip_it = .true.
1554	<	return
1555	<	endif
1556	<	enddo
1557	<
1558	<	do i = 1, nSkipsForAtom(atom1)
1559	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1560	<	skip_it = .true.
1561	<	return
1562	<	endif
1563	<	end do
1564	<
1565	<	return
1566	<	end function skipThisPair
1567	<
1568	<	function FF_UsesDirectionalAtoms() result(doesit)
1569	<	logical :: doesit
1570	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1571	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1572	<	end function FF_UsesDirectionalAtoms
1573	<
1574	<	function FF_RequiresPrepairCalc() result(doesit)
1575	<	logical :: doesit
1576	<	doesit = FF_uses_EAM
1577	<	end function FF_RequiresPrepairCalc
1578	<
1233	<	function FF_RequiresPostpairCalc() result(doesit)
1234	<	logical :: doesit
1235	<	doesit = FF_uses_RF
1236	<	end function FF_RequiresPostpairCalc
1237	<
1548	>
1549	>	!! the rest of these situations can happen in all simulations:
1550	>	do i = 1, nExcludes_global
1551	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1552	>	(excludesGlobal(i) == unique_id_2)) then
1553	>	skip_it = .true.
1554	>	return
1555	>	endif
1556	>	enddo
1557	>
1558	>	do i = 1, nSkipsForAtom(atom1)
1559	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1560	>	skip_it = .true.
1561	>	return
1562	>	endif
1563	>	end do
1564	>
1565	>	return
1566	>	end function skipThisPair
1567	>
1568	>	function FF_UsesDirectionalAtoms() result(doesit)
1569	>	logical :: doesit
1570	>	doesit = FF_uses_DirectionalAtoms
1571	>	end function FF_UsesDirectionalAtoms
1572	>
1573	>	function FF_RequiresPrepairCalc() result(doesit)
1574	>	logical :: doesit
1575	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1576	>	.or. FF_uses_MEAM
1577	>	end function FF_RequiresPrepairCalc
1578	>
1579		#ifdef PROFILE
1580	<	function getforcetime() result(totalforcetime)
1581	<	real(kind=dp) :: totalforcetime
1582	<	totalforcetime = forcetime
1583	<	end function getforcetime
1580	>	function getforcetime() result(totalforcetime)
1581	>	real(kind=dp) :: totalforcetime
1582	>	totalforcetime = forcetime
1583	>	end function getforcetime
1584		#endif
1244	–
1245	–	!! This cleans componets of force arrays belonging only to fortran
1585
1586	<	subroutine add_stress_tensor(dpair, fpair)
1587	<
1588	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1589	<
1590	<	! because the d vector is the rj - ri vector, and
1591	<	! because fx, fy, fz are the force on atom i, we need a
1592	<	! negative sign here:
1593	<
1594	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1595	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1596	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1597	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1598	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1599	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1600	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1601	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1602	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1603	<
1604	<	virial_Temp = virial_Temp + &
1605	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1606	<
1607	<	end subroutine add_stress_tensor
1608	<
1586	>	!! This cleans componets of force arrays belonging only to fortran
1587	>
1588	>	subroutine add_stress_tensor(dpair, fpair)
1589	>
1590	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1591	>
1592	>	! because the d vector is the rj - ri vector, and
1593	>	! because fx, fy, fz are the force on atom i, we need a
1594	>	! negative sign here:
1595	>
1596	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1597	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1598	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1599	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1600	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1601	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1602	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1603	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1604	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1605	>
1606	>	virial_Temp = virial_Temp + &
1607	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1608	>
1609	>	end subroutine add_stress_tensor
1610	>
1611		end module doForces

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