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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2259 by gezelter, Mon Jun 27 21:01:36 2005 UTC vs.
Revision 2540 by chuckv, Mon Jan 9 22:22:35 2006 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.20 2005-06-27 21:01:30 gezelter Exp $, $Date: 2005-06-27 21:01:30 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $
48	>	!! @version $Id: doForces.F90,v 1.75 2006-01-09 22:22:35 chuckv Exp $, $Date: 2006-01-09 22:22:35 $, $Name: not supported by cvs2svn $, $Revision: 1.75 $
49
50
51		module doForces
#	Line 58 | Line 58 | module doForces
58		use lj
59		use sticky
60		use electrostatic_module
61	<	use reaction_field
62	<	use gb_pair
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	Line 73 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77		#include "UseTheForce/DarkSide/fInteractionMap.h"
78	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79
80	+
81		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
82		INTEGER, PARAMETER:: PAIR_LOOP    = 2
83
81	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
84	–	logical, save :: havePropertyMap = .false.
86		logical, save :: haveSaneForceField = .false.
87	+	logical, save :: haveInteractionHash = .false.
88	+	logical, save :: haveGtypeCutoffMap = .false.
89	+	logical, save :: haveDefaultCutoffs = .false.
90	+	logical, save :: haveSkinThickness = .false.
91	+	logical, save :: haveElectrostaticSummationMethod = .false.
92	+	logical, save :: haveCutoffPolicy = .false.
93	+	logical, save :: VisitCutoffsAfterComputing = .false.
94
95		logical, save :: FF_uses_DirectionalAtoms
88	–	logical, save :: FF_uses_LennardJones
89	–	logical, save :: FF_uses_Electrostatics
90	–	logical, save :: FF_uses_Charges
96		logical, save :: FF_uses_Dipoles
92	–	logical, save :: FF_uses_Quadrupoles
93	–	logical, save :: FF_uses_Sticky
94	–	logical, save :: FF_uses_StickyPower
97		logical, save :: FF_uses_GayBerne
98		logical, save :: FF_uses_EAM
99	<	logical, save :: FF_uses_Shapes
100	<	logical, save :: FF_uses_FLARB
101	<	logical, save :: FF_uses_RF
99	>	logical, save :: FF_uses_SC
100	>	logical, save :: FF_uses_MEAM
101	>
102
103		logical, save :: SIM_uses_DirectionalAtoms
102	–	logical, save :: SIM_uses_LennardJones
103	–	logical, save :: SIM_uses_Electrostatics
104	–	logical, save :: SIM_uses_Charges
105	–	logical, save :: SIM_uses_Dipoles
106	–	logical, save :: SIM_uses_Quadrupoles
107	–	logical, save :: SIM_uses_Sticky
108	–	logical, save :: SIM_uses_StickyPower
109	–	logical, save :: SIM_uses_GayBerne
104		logical, save :: SIM_uses_EAM
105	<	logical, save :: SIM_uses_Shapes
106	<	logical, save :: SIM_uses_FLARB
113	<	logical, save :: SIM_uses_RF
105	>	logical, save :: SIM_uses_SC
106	>	logical, save :: SIM_uses_MEAM
107		logical, save :: SIM_requires_postpair_calc
108		logical, save :: SIM_requires_prepair_calc
109		logical, save :: SIM_uses_PBC
117	–	logical, save :: SIM_uses_molecular_cutoffs
110
111	<	real(kind=dp), save :: rlist, rlistsq
111	>	integer, save :: electrostaticSummationMethod
112	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
113
114	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
115	+	real(kind=dp), save :: skinThickness
116	+	logical, save :: defaultDoShift
117	+
118		public :: init_FF
119	+	public :: setCutoffs
120	+	public :: cWasLame
121	+	public :: setElectrostaticMethod
122	+	public :: setCutoffPolicy
123	+	public :: setSkinThickness
124		public :: do_force_loop
123	–	public :: setRlistDF
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 128 | Line 129 | module doForces
129		real :: forceTimeInitial, forceTimeFinal
130		integer :: nLoops
131		#endif
132	+
133	+	!! Variables for cutoff mapping and interaction mapping
134	+	! Bit hash to determine pair-pair interactions.
135	+	integer, dimension(:,:), allocatable :: InteractionHash
136	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
137	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
138	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
139
140	<	type :: Properties
141	<	logical :: is_Directional   = .false.
134	<	logical :: is_LennardJones  = .false.
135	<	logical :: is_Electrostatic = .false.
136	<	logical :: is_Charge        = .false.
137	<	logical :: is_Dipole        = .false.
138	<	logical :: is_Quadrupole    = .false.
139	<	logical :: is_Sticky        = .false.
140	<	logical :: is_StickyPower   = .false.
141	<	logical :: is_GayBerne      = .false.
142	<	logical :: is_EAM           = .false.
143	<	logical :: is_Shape         = .false.
144	<	logical :: is_FLARB         = .false.
145	<	end type Properties
140	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
141	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
142
143	<	type(Properties), dimension(:),allocatable :: PropertyMap
143	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
144	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
145	>	type ::gtypeCutoffs
146	>	real(kind=dp) :: rcut
147	>	real(kind=dp) :: rcutsq
148	>	real(kind=dp) :: rlistsq
149	>	end type gtypeCutoffs
150	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
151
152		contains
153
154	<	subroutine setRlistDF( this_rlist )
152	<
153	<	real(kind=dp) :: this_rlist
154	<
155	<	rlist = this_rlist
156	<	rlistsq = rlist * rlist
157	<
158	<	haveRlist = .true.
159	<
160	<	end subroutine setRlistDF
161	<
162	<	subroutine createPropertyMap(status)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
164	–	integer :: status
156		integer :: i
157	<	logical :: thisProperty
158	<	real (kind=DP) :: thisDPproperty
157	>	integer :: j
158	>	integer :: iHash
159	>	!! Test Types
160	>	logical :: i_is_LJ
161	>	logical :: i_is_Elect
162	>	logical :: i_is_Sticky
163	>	logical :: i_is_StickyP
164	>	logical :: i_is_GB
165	>	logical :: i_is_EAM
166	>	logical :: i_is_Shape
167	>	logical :: i_is_SC
168	>	logical :: i_is_MEAM
169	>	logical :: j_is_LJ
170	>	logical :: j_is_Elect
171	>	logical :: j_is_Sticky
172	>	logical :: j_is_StickyP
173	>	logical :: j_is_GB
174	>	logical :: j_is_EAM
175	>	logical :: j_is_Shape
176	>	logical :: j_is_SC
177	>	logical :: j_is_MEAM
178	>	real(kind=dp) :: myRcut
179
180	<	status = 0
181	<
180	>	if (.not. associated(atypes)) then
181	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
182	>	return
183	>	endif
184	>
185		nAtypes = getSize(atypes)
186	<
186	>
187		if (nAtypes == 0) then
188	<	status = -1
188	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
189		return
190		end if
191
192	<	if (.not. allocated(PropertyMap)) then
193	<	allocate(PropertyMap(nAtypes))
192	>	if (.not. allocated(InteractionHash)) then
193	>	allocate(InteractionHash(nAtypes,nAtypes))
194	>	else
195	>	deallocate(InteractionHash)
196	>	allocate(InteractionHash(nAtypes,nAtypes))
197		endif
198
199	+	if (.not. allocated(atypeMaxCutoff)) then
200	+	allocate(atypeMaxCutoff(nAtypes))
201	+	else
202	+	deallocate(atypeMaxCutoff)
203	+	allocate(atypeMaxCutoff(nAtypes))
204	+	endif
205	+
206		do i = 1, nAtypes
207	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
208	<	PropertyMap(i)%is_Directional = thisProperty
207	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
208	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
209	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
210	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
211	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
212	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
213	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
214	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
215	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
216
217	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
187	<	PropertyMap(i)%is_LennardJones = thisProperty
217	>	do j = i, nAtypes
218
219	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
220	<	PropertyMap(i)%is_Electrostatic = thisProperty
219	>	iHash = 0
220	>	myRcut = 0.0_dp
221
222	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
223	<	PropertyMap(i)%is_Charge = thisProperty
222	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
223	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
224	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
225	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
226	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
227	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
228	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
229	>	call getElementProperty(atypes, j, "is_SC", j_is_SC)
230	>	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
231
232	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
233	<	PropertyMap(i)%is_Dipole = thisProperty
232	>	if (i_is_LJ .and. j_is_LJ) then
233	>	iHash = ior(iHash, LJ_PAIR)
234	>	endif
235	>
236	>	if (i_is_Elect .and. j_is_Elect) then
237	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
238	>	endif
239	>
240	>	if (i_is_Sticky .and. j_is_Sticky) then
241	>	iHash = ior(iHash, STICKY_PAIR)
242	>	endif
243
244	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
245	<	PropertyMap(i)%is_Quadrupole = thisProperty
244	>	if (i_is_StickyP .and. j_is_StickyP) then
245	>	iHash = ior(iHash, STICKYPOWER_PAIR)
246	>	endif
247
248	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
249	<	PropertyMap(i)%is_Sticky = thisProperty
250	<
204	<	call getElementProperty(atypes, i, "is_StickyPower", thisProperty)
205	<	PropertyMap(i)%is_StickyPower = thisProperty
248	>	if (i_is_EAM .and. j_is_EAM) then
249	>	iHash = ior(iHash, EAM_PAIR)
250	>	endif
251
252	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
253	<	PropertyMap(i)%is_GayBerne = thisProperty
252	>	if (i_is_SC .and. j_is_SC) then
253	>	iHash = ior(iHash, SC_PAIR)
254	>	endif
255
256	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
257	<	PropertyMap(i)%is_EAM = thisProperty
256	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
257	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
258	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
259
260	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
261	<	PropertyMap(i)%is_Shape = thisProperty
260	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
261	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
262	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
263
264	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
265	<	PropertyMap(i)%is_FLARB = thisProperty
264	>
265	>	InteractionHash(i,j) = iHash
266	>	InteractionHash(j,i) = iHash
267	>
268	>	end do
269	>
270		end do
271
272	<	havePropertyMap = .true.
272	>	haveInteractionHash = .true.
273	>	end subroutine createInteractionHash
274
275	<	end subroutine createPropertyMap
275	>	subroutine createGtypeCutoffMap()
276
277	<	subroutine setSimVariables()
278	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
279	<	SIM_uses_LennardJones = SimUsesLennardJones()
280	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
281	<	SIM_uses_Charges = SimUsesCharges()
282	<	SIM_uses_Dipoles = SimUsesDipoles()
283	<	SIM_uses_Sticky = SimUsesSticky()
284	<	SIM_uses_StickyPower = SimUsesStickyPower()
285	<	SIM_uses_GayBerne = SimUsesGayBerne()
233	<	SIM_uses_EAM = SimUsesEAM()
234	<	SIM_uses_Shapes = SimUsesShapes()
235	<	SIM_uses_FLARB = SimUsesFLARB()
236	<	SIM_uses_RF = SimUsesRF()
237	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
238	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
239	<	SIM_uses_PBC = SimUsesPBC()
277	>	logical :: i_is_LJ
278	>	logical :: i_is_Elect
279	>	logical :: i_is_Sticky
280	>	logical :: i_is_StickyP
281	>	logical :: i_is_GB
282	>	logical :: i_is_EAM
283	>	logical :: i_is_Shape
284	>	logical :: i_is_SC
285	>	logical :: GtypeFound
286
287	<	haveSIMvariables = .true.
287	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
288	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
289	>	integer :: nGroupsInRow
290	>	integer :: nGroupsInCol
291	>	integer :: nGroupTypesRow,nGroupTypesCol
292	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
293	>	real(kind=dp) :: biggestAtypeCutoff
294
295	<	return
296	<	end subroutine setSimVariables
295	>	if (.not. haveInteractionHash) then
296	>	call createInteractionHash()
297	>	endif
298	>	#ifdef IS_MPI
299	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
300	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
301	>	#endif
302	>	nAtypes = getSize(atypes)
303	>	! Set all of the initial cutoffs to zero.
304	>	atypeMaxCutoff = 0.0_dp
305	>	do i = 1, nAtypes
306	>	if (SimHasAtype(i)) then
307	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
308	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
309	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
310	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
311	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
312	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
313	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
314	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
315	>
316	>	if (haveDefaultCutoffs) then
317	>	atypeMaxCutoff(i) = defaultRcut
318	>	else
319	>	if (i_is_LJ) then
320	>	thisRcut = getSigma(i) * 2.5_dp
321	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
322	>	endif
323	>	if (i_is_Elect) then
324	>	thisRcut = defaultRcut
325	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
326	>	endif
327	>	if (i_is_Sticky) then
328	>	thisRcut = getStickyCut(i)
329	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
330	>	endif
331	>	if (i_is_StickyP) then
332	>	thisRcut = getStickyPowerCut(i)
333	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
334	>	endif
335	>	if (i_is_GB) then
336	>	thisRcut = getGayBerneCut(i)
337	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
338	>	endif
339	>	if (i_is_EAM) then
340	>	thisRcut = getEAMCut(i)
341	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
342	>	endif
343	>	if (i_is_Shape) then
344	>	thisRcut = getShapeCut(i)
345	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
346	>	endif
347	>	if (i_is_SC) then
348	>	thisRcut = getSCCut(i)
349	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
350	>	endif
351	>	endif
352	>
353	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
354	>	biggestAtypeCutoff = atypeMaxCutoff(i)
355	>	endif
356
357	+	endif
358	+	enddo
359	+
360	+	istart = 1
361	+	jstart = 1
362	+	#ifdef IS_MPI
363	+	iend = nGroupsInRow
364	+	jend = nGroupsInCol
365	+	#else
366	+	iend = nGroups
367	+	jend = nGroups
368	+	#endif
369	+
370	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
371	+	if(.not.allocated(groupToGtypeRow)) then
372	+	!  allocate(groupToGtype(iend))
373	+	allocate(groupToGtypeRow(iend))
374	+	else
375	+	deallocate(groupToGtypeRow)
376	+	allocate(groupToGtypeRow(iend))
377	+	endif
378	+	if(.not.allocated(groupMaxCutoffRow)) then
379	+	allocate(groupMaxCutoffRow(iend))
380	+	else
381	+	deallocate(groupMaxCutoffRow)
382	+	allocate(groupMaxCutoffRow(iend))
383	+	end if
384	+
385	+	if(.not.allocated(gtypeMaxCutoffRow)) then
386	+	allocate(gtypeMaxCutoffRow(iend))
387	+	else
388	+	deallocate(gtypeMaxCutoffRow)
389	+	allocate(gtypeMaxCutoffRow(iend))
390	+	endif
391	+
392	+
393	+	#ifdef IS_MPI
394	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
395	+	if(.not.associated(groupToGtypeCol)) then
396	+	allocate(groupToGtypeCol(jend))
397	+	else
398	+	deallocate(groupToGtypeCol)
399	+	allocate(groupToGtypeCol(jend))
400	+	end if
401	+
402	+	if(.not.associated(groupMaxCutoffCol)) then
403	+	allocate(groupMaxCutoffCol(jend))
404	+	else
405	+	deallocate(groupMaxCutoffCol)
406	+	allocate(groupMaxCutoffCol(jend))
407	+	end if
408	+	if(.not.associated(gtypeMaxCutoffCol)) then
409	+	allocate(gtypeMaxCutoffCol(jend))
410	+	else
411	+	deallocate(gtypeMaxCutoffCol)
412	+	allocate(gtypeMaxCutoffCol(jend))
413	+	end if
414	+
415	+	groupMaxCutoffCol = 0.0_dp
416	+	gtypeMaxCutoffCol = 0.0_dp
417	+
418	+	#endif
419	+	groupMaxCutoffRow = 0.0_dp
420	+	gtypeMaxCutoffRow = 0.0_dp
421	+
422	+
423	+	!! first we do a single loop over the cutoff groups to find the
424	+	!! largest cutoff for any atypes present in this group.  We also
425	+	!! create gtypes at this point.
426	+
427	+	tol = 1.0d-6
428	+	nGroupTypesRow = 0
429	+	nGroupTypesCol = 0
430	+	do i = istart, iend
431	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
432	+	groupMaxCutoffRow(i) = 0.0_dp
433	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
434	+	atom1 = groupListRow(ia)
435	+	#ifdef IS_MPI
436	+	me_i = atid_row(atom1)
437	+	#else
438	+	me_i = atid(atom1)
439	+	#endif
440	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
441	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
442	+	endif
443	+	enddo
444	+	if (nGroupTypesRow.eq.0) then
445	+	nGroupTypesRow = nGroupTypesRow + 1
446	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
447	+	groupToGtypeRow(i) = nGroupTypesRow
448	+	else
449	+	GtypeFound = .false.
450	+	do g = 1, nGroupTypesRow
451	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
452	+	groupToGtypeRow(i) = g
453	+	GtypeFound = .true.
454	+	endif
455	+	enddo
456	+	if (.not.GtypeFound) then
457	+	nGroupTypesRow = nGroupTypesRow + 1
458	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
459	+	groupToGtypeRow(i) = nGroupTypesRow
460	+	endif
461	+	endif
462	+	enddo
463	+
464	+	#ifdef IS_MPI
465	+	do j = jstart, jend
466	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
467	+	groupMaxCutoffCol(j) = 0.0_dp
468	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
469	+	atom1 = groupListCol(ja)
470	+
471	+	me_j = atid_col(atom1)
472	+
473	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
474	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
475	+	endif
476	+	enddo
477	+
478	+	if (nGroupTypesCol.eq.0) then
479	+	nGroupTypesCol = nGroupTypesCol + 1
480	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
481	+	groupToGtypeCol(j) = nGroupTypesCol
482	+	else
483	+	GtypeFound = .false.
484	+	do g = 1, nGroupTypesCol
485	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
486	+	groupToGtypeCol(j) = g
487	+	GtypeFound = .true.
488	+	endif
489	+	enddo
490	+	if (.not.GtypeFound) then
491	+	nGroupTypesCol = nGroupTypesCol + 1
492	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
493	+	groupToGtypeCol(j) = nGroupTypesCol
494	+	endif
495	+	endif
496	+	enddo
497	+
498	+	#else
499	+	! Set pointers to information we just found
500	+	nGroupTypesCol = nGroupTypesRow
501	+	groupToGtypeCol => groupToGtypeRow
502	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
503	+	groupMaxCutoffCol => groupMaxCutoffRow
504	+	#endif
505	+
506	+	!! allocate the gtypeCutoffMap here.
507	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
508	+	!! then we do a double loop over all the group TYPES to find the cutoff
509	+	!! map between groups of two types
510	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
511	+
512	+	do i = 1, nGroupTypesRow
513	+	do j = 1, nGroupTypesCol
514	+
515	+	select case(cutoffPolicy)
516	+	case(TRADITIONAL_CUTOFF_POLICY)
517	+	thisRcut = tradRcut
518	+	case(MIX_CUTOFF_POLICY)
519	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
520	+	case(MAX_CUTOFF_POLICY)
521	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
522	+	case default
523	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
524	+	return
525	+	end select
526	+	gtypeCutoffMap(i,j)%rcut = thisRcut
527	+
528	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
529	+
530	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
531	+
532	+	if (.not.haveSkinThickness) then
533	+	skinThickness = 1.0_dp
534	+	endif
535	+
536	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
537	+
538	+	! sanity check
539	+
540	+	if (haveDefaultCutoffs) then
541	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
542	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
543	+	endif
544	+	endif
545	+	enddo
546	+	enddo
547	+
548	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
549	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
550	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
551	+	#ifdef IS_MPI
552	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
553	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
554	+	#endif
555	+	groupMaxCutoffCol => null()
556	+	gtypeMaxCutoffCol => null()
557	+
558	+	haveGtypeCutoffMap = .true.
559	+	end subroutine createGtypeCutoffMap
560	+
561	+	subroutine setCutoffs(defRcut, defRsw)
562	+
563	+	real(kind=dp),intent(in) :: defRcut, defRsw
564	+	character(len = statusMsgSize) :: errMsg
565	+	integer :: localError
566	+
567	+	defaultRcut = defRcut
568	+	defaultRsw = defRsw
569	+
570	+	defaultDoShift = .false.
571	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
572	+
573	+	write(errMsg, *) &
574	+	'cutoffRadius and switchingRadius are set to the same', newline &
575	+	// tab, 'value.  OOPSE will use shifted ', newline &
576	+	// tab, 'potentials instead of switching functions.'
577	+
578	+	call handleInfo("setCutoffs", errMsg)
579	+
580	+	defaultDoShift = .true.
581	+
582	+	endif
583	+
584	+	localError = 0
585	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
586	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
587	+	call setCutoffEAM( defaultRcut, localError)
588	+	if (localError /= 0) then
589	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
590	+	call handleError("setCutoffs", errMsg)
591	+	end if
592	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
593	+
594	+	haveDefaultCutoffs = .true.
595	+	haveGtypeCutoffMap = .false.
596	+	end subroutine setCutoffs
597	+
598	+	subroutine cWasLame()
599	+
600	+	VisitCutoffsAfterComputing = .true.
601	+	return
602	+
603	+	end subroutine cWasLame
604	+
605	+	subroutine setCutoffPolicy(cutPolicy)
606	+
607	+	integer, intent(in) :: cutPolicy
608	+
609	+	cutoffPolicy = cutPolicy
610	+	haveCutoffPolicy = .true.
611	+	haveGtypeCutoffMap = .false.
612	+
613	+	end subroutine setCutoffPolicy
614	+
615	+	subroutine setElectrostaticMethod( thisESM )
616	+
617	+	integer, intent(in) :: thisESM
618	+
619	+	electrostaticSummationMethod = thisESM
620	+	haveElectrostaticSummationMethod = .true.
621	+
622	+	end subroutine setElectrostaticMethod
623	+
624	+	subroutine setSkinThickness( thisSkin )
625	+
626	+	real(kind=dp), intent(in) :: thisSkin
627	+
628	+	skinThickness = thisSkin
629	+	haveSkinThickness = .true.
630	+	haveGtypeCutoffMap = .false.
631	+
632	+	end subroutine setSkinThickness
633	+
634	+	subroutine setSimVariables()
635	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
636	+	SIM_uses_EAM = SimUsesEAM()
637	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
638	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
639	+	SIM_uses_PBC = SimUsesPBC()
640	+	SIM_uses_SC = SimUsesSC()
641	+
642	+	haveSIMvariables = .true.
643	+
644	+	return
645	+	end subroutine setSimVariables
646	+
647		subroutine doReadyCheck(error)
648		integer, intent(out) :: error
649
#	Line 250 | Line 651 | contains
651
652		error = 0
653
654	<	if (.not. havePropertyMap) then
654	>	if (.not. haveInteractionHash) then
655	>	call createInteractionHash()
656	>	endif
657
658	<	myStatus = 0
658	>	if (.not. haveGtypeCutoffMap) then
659	>	call createGtypeCutoffMap()
660	>	endif
661
257	–	call createPropertyMap(myStatus)
662
663	<	if (myStatus .ne. 0) then
664	<	write(default_error, *) 'createPropertyMap failed in doForces!'
261	<	error = -1
262	<	return
263	<	endif
663	>	if (VisitCutoffsAfterComputing) then
664	>	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
665		endif
666
667	+
668		if (.not. haveSIMvariables) then
669		call setSimVariables()
670		endif
671
672	<	if (.not. haveRlist) then
673	<	write(default_error, *) 'rList has not been set in doForces!'
674	<	error = -1
675	<	return
676	<	endif
672	>	!  if (.not. haveRlist) then
673	>	!     write(default_error, *) 'rList has not been set in doForces!'
674	>	!     error = -1
675	>	!     return
676	>	!  endif
677
678		if (.not. haveNeighborList) then
679		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 296 | Line 698 | contains
698		end subroutine doReadyCheck
699
700
701	<	subroutine init_FF(use_RF_c, thisStat)
701	>	subroutine init_FF(thisStat)
702
301	–	logical, intent(in) :: use_RF_c
302	–
703		integer, intent(out) :: thisStat
704		integer :: my_status, nMatches
705		integer, pointer :: MatchList(:) => null()
306	–	real(kind=dp) :: rcut, rrf, rt, dielect
706
707		!! assume things are copacetic, unless they aren't
708		thisStat = 0
709
311	–	!! Fortran's version of a cast:
312	–	FF_uses_RF = use_RF_c
313	–
710		!! init_FF is called *after* all of the atom types have been
711		!! defined in atype_module using the new_atype subroutine.
712		!!
#	Line 318 | Line 714 | contains
714		!! interactions are used by the force field.
715
716		FF_uses_DirectionalAtoms = .false.
321	–	FF_uses_LennardJones = .false.
322	–	FF_uses_Electrostatics = .false.
323	–	FF_uses_Charges = .false.
717		FF_uses_Dipoles = .false.
325	–	FF_uses_Sticky = .false.
326	–	FF_uses_StickyPower = .false.
718		FF_uses_GayBerne = .false.
719		FF_uses_EAM = .false.
720	<	FF_uses_Shapes = .false.
330	<	FF_uses_FLARB = .false.
720	>	FF_uses_SC = .false.
721
722		call getMatchingElementList(atypes, "is_Directional", .true., &
723		nMatches, MatchList)
724		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
725
336	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
337	–	nMatches, MatchList)
338	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
339	–
340	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
341	–	nMatches, MatchList)
342	–	if (nMatches .gt. 0) then
343	–	FF_uses_Electrostatics = .true.
344	–	endif
345	–
346	–	call getMatchingElementList(atypes, "is_Charge", .true., &
347	–	nMatches, MatchList)
348	–	if (nMatches .gt. 0) then
349	–	FF_uses_Charges = .true.
350	–	FF_uses_Electrostatics = .true.
351	–	endif
352	–
726		call getMatchingElementList(atypes, "is_Dipole", .true., &
727		nMatches, MatchList)
728	<	if (nMatches .gt. 0) then
356	<	FF_uses_Dipoles = .true.
357	<	FF_uses_Electrostatics = .true.
358	<	FF_uses_DirectionalAtoms = .true.
359	<	endif
360	<
361	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
362	<	nMatches, MatchList)
363	<	if (nMatches .gt. 0) then
364	<	FF_uses_Quadrupoles = .true.
365	<	FF_uses_Electrostatics = .true.
366	<	FF_uses_DirectionalAtoms = .true.
367	<	endif
368	<
369	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
370	<	MatchList)
371	<	if (nMatches .gt. 0) then
372	<	FF_uses_Sticky = .true.
373	<	FF_uses_DirectionalAtoms = .true.
374	<	endif
375	<
376	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
377	<	MatchList)
378	<	if (nMatches .gt. 0) then
379	<	FF_uses_StickyPower = .true.
380	<	FF_uses_DirectionalAtoms = .true.
381	<	endif
728	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
729
730		call getMatchingElementList(atypes, "is_GayBerne", .true., &
731		nMatches, MatchList)
732	<	if (nMatches .gt. 0) then
386	<	FF_uses_GayBerne = .true.
387	<	FF_uses_DirectionalAtoms = .true.
388	<	endif
732	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
733
734		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
735		if (nMatches .gt. 0) FF_uses_EAM = .true.
736
737	<	call getMatchingElementList(atypes, "is_Shape", .true., &
738	<	nMatches, MatchList)
395	<	if (nMatches .gt. 0) then
396	<	FF_uses_Shapes = .true.
397	<	FF_uses_DirectionalAtoms = .true.
398	<	endif
737	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
738	>	if (nMatches .gt. 0) FF_uses_SC = .true.
739
400	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
401	–	nMatches, MatchList)
402	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
740
404	–	!! Assume sanity (for the sake of argument)
741		haveSaneForceField = .true.
742
407	–	!! check to make sure the FF_uses_RF setting makes sense
408	–
409	–	if (FF_uses_dipoles) then
410	–	if (FF_uses_RF) then
411	–	dielect = getDielect()
412	–	call initialize_rf(dielect)
413	–	endif
414	–	else
415	–	if (FF_uses_RF) then
416	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
417	–	thisStat = -1
418	–	haveSaneForceField = .false.
419	–	return
420	–	endif
421	–	endif
422	–
423	–	!sticky module does not contain check_sticky_FF anymore
424	–	!if (FF_uses_sticky) then
425	–	!   call check_sticky_FF(my_status)
426	–	!   if (my_status /= 0) then
427	–	!      thisStat = -1
428	–	!      haveSaneForceField = .false.
429	–	!      return
430	–	!   end if
431	–	!endif
432	–
743		if (FF_uses_EAM) then
744		call init_EAM_FF(my_status)
745		if (my_status /= 0) then
#	Line 440 | Line 750 | contains
750		end if
751		endif
752
443	–	if (FF_uses_GayBerne) then
444	–	call check_gb_pair_FF(my_status)
445	–	if (my_status .ne. 0) then
446	–	thisStat = -1
447	–	haveSaneForceField = .false.
448	–	return
449	–	endif
450	–	endif
451	–
452	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
453	–	endif
454	–
753		if (.not. haveNeighborList) then
754		!! Create neighbor lists
755		call expandNeighborList(nLocal, my_status)
#	Line 485 | Line 783 | contains
783
784		!! Stress Tensor
785		real( kind = dp), dimension(9) :: tau
786	<	real ( kind = dp ) :: pot
786	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
787		logical ( kind = 2) :: do_pot_c, do_stress_c
788		logical :: do_pot
789		logical :: do_stress
790		logical :: in_switching_region
791		#ifdef IS_MPI
792	<	real( kind = DP ) :: pot_local
792	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
793		integer :: nAtomsInRow
794		integer :: nAtomsInCol
795		integer :: nprocs
#	Line 506 | Line 804 | contains
804		integer :: nlist
805		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
806		real( kind = DP ) :: sw, dswdr, swderiv, mf
807	+	real( kind = DP ) :: rVal
808		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
809		real(kind=dp) :: rfpot, mu_i, virial
810	+	real(kind=dp):: rCut
811		integer :: me_i, me_j, n_in_i, n_in_j
812		logical :: is_dp_i
813		integer :: neighborListSize
#	Line 515 | Line 815 | contains
815		integer :: localError
816		integer :: propPack_i, propPack_j
817		integer :: loopStart, loopEnd, loop
818	+	integer :: iHash
819	+	integer :: i1
820	+
821
519	–	real(kind=dp) :: listSkin = 1.0
520	–
822		!! initialize local variables
823
824		#ifdef IS_MPI
#	Line 580 | Line 881 | contains
881		! (but only on the first time through):
882		if (loop .eq. loopStart) then
883		#ifdef IS_MPI
884	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
884	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
885		update_nlist)
886		#else
887	<	call checkNeighborList(nGroups, q_group, listSkin, &
887	>	call checkNeighborList(nGroups, q_group, skinThickness, &
888		update_nlist)
889		#endif
890		endif
#	Line 634 | Line 935 | contains
935		endif
936
937		#ifdef IS_MPI
938	+	me_j = atid_col(j)
939		call get_interatomic_vector(q_group_Row(:,i), &
940		q_group_Col(:,j), d_grp, rgrpsq)
941		#else
942	+	me_j = atid(j)
943		call get_interatomic_vector(q_group(:,i), &
944		q_group(:,j), d_grp, rgrpsq)
945	<	#endif
945	>	#endif
946
947	<	if (rgrpsq < rlistsq) then
947	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
948		if (update_nlist) then
949		nlist = nlist + 1
950
#	Line 661 | Line 964 | contains
964
965		list(nlist) = j
966		endif
967	+
968
969	<	if (loop .eq. PAIR_LOOP) then
970	<	vij = 0.0d0
667	<	fij(1:3) = 0.0d0
668	<	endif
969	>
970	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
971
972	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
973	<	in_switching_region)
974	<
975	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
976	<
977	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
978	<
979	<	atom1 = groupListRow(ia)
980	<
981	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
982	<
983	<	atom2 = groupListCol(jb)
984	<
985	<	if (skipThisPair(atom1, atom2)) cycle inner
986	<
987	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
988	<	d_atm(1:3) = d_grp(1:3)
989	<	ratmsq = rgrpsq
990	<	else
972	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
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, &
979	>	group_switch, in_switching_region)
980	>
981	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
982	>
983	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
984	>
985	>	atom1 = groupListRow(ia)
986	>
987	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
988	>
989	>	atom2 = groupListCol(jb)
990	>
991	>	if (skipThisPair(atom1, atom2))  cycle inner
992	>
993	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
994	>	d_atm(1:3) = d_grp(1:3)
995	>	ratmsq = rgrpsq
996	>	else
997		#ifdef IS_MPI
998	<	call get_interatomic_vector(q_Row(:,atom1), &
999	<	q_Col(:,atom2), d_atm, ratmsq)
998	>	call get_interatomic_vector(q_Row(:,atom1), &
999	>	q_Col(:,atom2), d_atm, ratmsq)
1000		#else
1001	<	call get_interatomic_vector(q(:,atom1), &
1002	<	q(:,atom2), d_atm, ratmsq)
1001	>	call get_interatomic_vector(q(:,atom1), &
1002	>	q(:,atom2), d_atm, ratmsq)
1003		#endif
1004	<	endif
1005	<
1006	<	if (loop .eq. PREPAIR_LOOP) then
1004	>	endif
1005	>
1006	>	if (loop .eq. PREPAIR_LOOP) then
1007		#ifdef IS_MPI
1008	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1009	<	rgrpsq, d_grp, do_pot, do_stress, &
1010	<	eFrame, A, f, t, pot_local)
1008	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1009	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1010	>	eFrame, A, f, t, pot_local)
1011		#else
1012	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1013	<	rgrpsq, d_grp, do_pot, do_stress, &
1014	<	eFrame, A, f, t, pot)
1012	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1013	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1014	>	eFrame, A, f, t, pot)
1015		#endif
1016	<	else
1016	>	else
1017		#ifdef IS_MPI
1018	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1019	<	do_pot, &
1020	<	eFrame, A, f, t, pot_local, vpair, fpair)
1018	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1019	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1020	>	fpair, d_grp, rgrp, rCut)
1021		#else
1022	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1023	<	do_pot,  &
1024	<	eFrame, A, f, t, pot, vpair, fpair)
1022	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1023	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1024	>	d_grp, rgrp, rCut)
1025		#endif
1026	+	vij = vij + vpair
1027	+	fij(1:3) = fij(1:3) + fpair(1:3)
1028	+	endif
1029	+	enddo inner
1030	+	enddo
1031
1032	<	vij = vij + vpair
1033	<	fij(1:3) = fij(1:3) + fpair(1:3)
1034	<	endif
1035	<	enddo inner
1036	<	enddo
1037	<
1038	<	if (loop .eq. PAIR_LOOP) then
1039	<	if (in_switching_region) then
1040	<	swderiv = vij*dswdr/rgrp
1041	<	fij(1) = fij(1) + swderiv*d_grp(1)
729	<	fij(2) = fij(2) + swderiv*d_grp(2)
730	<	fij(3) = fij(3) + swderiv*d_grp(3)
731	<
732	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
733	<	atom1=groupListRow(ia)
734	<	mf = mfactRow(atom1)
1032	>	if (loop .eq. PAIR_LOOP) then
1033	>	if (in_switching_region) then
1034	>	swderiv = vij*dswdr/rgrp
1035	>	fij(1) = fij(1) + swderiv*d_grp(1)
1036	>	fij(2) = fij(2) + swderiv*d_grp(2)
1037	>	fij(3) = fij(3) + swderiv*d_grp(3)
1038	>
1039	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1040	>	atom1=groupListRow(ia)
1041	>	mf = mfactRow(atom1)
1042		#ifdef IS_MPI
1043	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1044	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1045	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1043	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1044	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1045	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1046		#else
1047	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1048	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1049	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1047	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1048	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1049	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1050		#endif
1051	<	enddo
1052	<
1053	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1054	<	atom2=groupListCol(jb)
1055	<	mf = mfactCol(atom2)
1051	>	enddo
1052	>
1053	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1054	>	atom2=groupListCol(jb)
1055	>	mf = mfactCol(atom2)
1056		#ifdef IS_MPI
1057	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1058	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1059	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1057	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1058	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1059	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1060		#else
1061	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1062	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1063	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1061	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1062	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1063	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1064		#endif
1065	<	enddo
1066	<	endif
1065	>	enddo
1066	>	endif
1067
1068	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1069	<	endif
1070	<	end if
1068	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1069	>	endif
1070	>	endif
1071	>	endif
1072		enddo
1073	+
1074		enddo outer
1075
1076		if (update_nlist) then
#	Line 821 | Line 1130 | contains
1130
1131		if (do_pot) then
1132		! scatter/gather pot_row into the members of my column
1133	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1134	<
1133	>	do i = 1,LR_POT_TYPES
1134	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1135	>	end do
1136		! scatter/gather pot_local into all other procs
1137		! add resultant to get total pot
1138		do i = 1, nlocal
1139	<	pot_local = pot_local + pot_Temp(i)
1139	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1140	>	+ pot_Temp(1:LR_POT_TYPES,i)
1141		enddo
1142
1143		pot_Temp = 0.0_DP
1144	<
1145	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1144	>	do i = 1,LR_POT_TYPES
1145	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1146	>	end do
1147		do i = 1, nlocal
1148	<	pot_local = pot_local + pot_Temp(i)
1148	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1149	>	+ pot_Temp(1:LR_POT_TYPES,i)
1150		enddo
1151
1152		endif
1153		#endif
1154
1155	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1155	>	if (SIM_requires_postpair_calc) then
1156	>	do i = 1, nlocal
1157	>
1158	>	! we loop only over the local atoms, so we don't need row and column
1159	>	! lookups for the types
1160	>
1161	>	me_i = atid(i)
1162	>
1163	>	! is the atom electrostatic?  See if it would have an
1164	>	! electrostatic interaction with itself
1165	>	iHash = InteractionHash(me_i,me_i)
1166
1167	<	if (FF_uses_RF .and. SIM_uses_RF) then
845	<
1167	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1168		#ifdef IS_MPI
1169	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1170	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
849	<	do i = 1,nlocal
850	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
851	<	end do
852	<	#endif
853	<
854	<	do i = 1, nLocal
855	<
856	<	rfpot = 0.0_DP
857	<	#ifdef IS_MPI
858	<	me_i = atid_row(i)
1169	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1170	>	t, do_pot)
1171		#else
1172	<	me_i = atid(i)
1172	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1173	>	t, do_pot)
1174		#endif
1175	<
1176	<	if (PropertyMap(me_i)%is_Dipole) then
1177	<
1178	<	mu_i = getDipoleMoment(me_i)
1179	<
1180	<	!! The reaction field needs to include a self contribution
1181	<	!! to the field:
1182	<	call accumulate_self_rf(i, mu_i, eFrame)
1183	<	!! Get the reaction field contribution to the
1184	<	!! potential and torques:
1185	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1175	>	endif
1176	>
1177	>
1178	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1179	>
1180	>	! loop over the excludes to accumulate RF stuff we've
1181	>	! left out of the normal pair loop
1182	>
1183	>	do i1 = 1, nSkipsForAtom(i)
1184	>	j = skipsForAtom(i, i1)
1185	>
1186	>	! prevent overcounting of the skips
1187	>	if (i.lt.j) then
1188	>	call get_interatomic_vector(q(:,i), &
1189	>	q(:,j), d_atm, ratmsq)
1190	>	rVal = dsqrt(ratmsq)
1191	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1192	>	in_switching_region)
1193		#ifdef IS_MPI
1194	<	pot_local = pot_local + rfpot
1194	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1195	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1196		#else
1197	<	pot = pot + rfpot
1198	<
1197	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1198	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1199		#endif
1200	<	endif
1201	<	enddo
1202	<	endif
1200	>	endif
1201	>	enddo
1202	>	endif
1203	>	enddo
1204		endif
1205	<
884	<
1205	>
1206		#ifdef IS_MPI
1207	<
1207	>
1208		if (do_pot) then
1209	<	pot = pot + pot_local
1210	<	!! we assume the c code will do the allreduce to get the total potential
890	<	!! we could do it right here if we needed to...
1209	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1210	>	mpi_comm_world,mpi_err)
1211		endif
1212	<
1212	>
1213		if (do_stress) then
1214		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1215		mpi_comm_world,mpi_err)
1216		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1217		mpi_comm_world,mpi_err)
1218		endif
1219	<
1219	>
1220		#else
1221	<
1221	>
1222		if (do_stress) then
1223		tau = tau_Temp
1224		virial = virial_Temp
1225		endif
1226	<
1226	>
1227		#endif
1228	<
1228	>
1229		end subroutine do_force_loop
1230
1231		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1232	<	eFrame, A, f, t, pot, vpair, fpair)
1232	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1233
1234	<	real( kind = dp ) :: pot, vpair, sw
1234	>	real( kind = dp ) :: vpair, sw
1235	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1236		real( kind = dp ), dimension(3) :: fpair
1237		real( kind = dp ), dimension(nLocal)   :: mfact
1238		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 922 | Line 1243 | contains
1243		logical, intent(inout) :: do_pot
1244		integer, intent(in) :: i, j
1245		real ( kind = dp ), intent(inout) :: rijsq
1246	<	real ( kind = dp )                :: r
1246	>	real ( kind = dp ), intent(inout) :: r_grp
1247		real ( kind = dp ), intent(inout) :: d(3)
1248	<	real ( kind = dp ) :: ebalance
1248	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1249	>	real ( kind = dp ), intent(inout) :: rCut
1250	>	real ( kind = dp ) :: r
1251		integer :: me_i, me_j
1252
1253	<	integer :: iMap
1253	>	integer :: iHash
1254
1255		r = sqrt(rijsq)
1256		vpair = 0.0d0
#	Line 941 | Line 1264 | contains
1264		me_j = atid(j)
1265		#endif
1266
1267	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1268	<
1269	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1270	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1267	>	iHash = InteractionHash(me_i, me_j)
1268	>
1269	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1270	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1271	>	pot(VDW_POT), f, do_pot)
1272		endif
1273	<
1274	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1275	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1276	<	pot, eFrame, f, t, do_pot)
953	<
954	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
955	<	if ( PropertyMap(me_i)%is_Dipole .and. &
956	<	PropertyMap(me_j)%is_Dipole) then
957	<	if (FF_uses_RF .and. SIM_uses_RF) then
958	<	call accumulate_rf(i, j, r, eFrame, sw)
959	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
960	<	endif
961	<	endif
962	<	endif
1273	>
1274	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1275	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1276	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1277		endif
1278	<
1279	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1278	>
1279	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1280		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1281	<	pot, A, f, t, do_pot)
1281	>	pot(HB_POT), A, f, t, do_pot)
1282		endif
1283	<
1284	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1283	>
1284	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1285		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1286	<	pot, A, f, t, do_pot)
1286	>	pot(HB_POT), A, f, t, do_pot)
1287		endif
1288	<
1289	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1288	>
1289	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1290		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1291	<	pot, A, f, t, do_pot)
1291	>	pot(VDW_POT), A, f, t, do_pot)
1292		endif
1293
1294	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1295	<	call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1296	<	pot, A, f, t, do_pot)
1294	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1295	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1296	>	pot(VDW_POT), A, f, t, do_pot)
1297		endif
1298	<
1299	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1300	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1301	<	do_pot)
1298	>
1299	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1300	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1301	>	pot(METALLIC_POT), f, do_pot)
1302		endif
1303	<
1304	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1303	>
1304	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1305		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1306	<	pot, A, f, t, do_pot)
1306	>	pot(VDW_POT), A, f, t, do_pot)
1307		endif
1308	<
1309	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1308	>
1309	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1310		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1311	<	pot, A, f, t, do_pot)
1311	>	pot(VDW_POT), A, f, t, do_pot)
1312		endif
1313	+
1314	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1315	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1316	+	pot(METALLIC_POT), f, do_pot)
1317	+	endif
1318	+
1319
1320	+
1321		end subroutine do_pair
1322
1323	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1323	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1324		do_pot, do_stress, eFrame, A, f, t, pot)
1325
1326	<	real( kind = dp ) :: pot, sw
1326	>	real( kind = dp ) :: sw
1327	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1328		real( kind = dp ), dimension(9,nLocal) :: eFrame
1329		real (kind=dp), dimension(9,nLocal) :: A
1330		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1010 | Line 1332 | contains
1332
1333		logical, intent(inout) :: do_pot, do_stress
1334		integer, intent(in) :: i, j
1335	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1335	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1336		real ( kind = dp )                :: r, rc
1337		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1338
1339	<	integer :: me_i, me_j, iMap
1339	>	integer :: me_i, me_j, iHash
1340
1341	+	r = sqrt(rijsq)
1342	+
1343		#ifdef IS_MPI
1344		me_i = atid_row(i)
1345		me_j = atid_col(j)
#	Line 1024 | Line 1348 | contains
1348		me_j = atid(j)
1349		#endif
1350
1351	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1351	>	iHash = InteractionHash(me_i, me_j)
1352
1353	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1354	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1353	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1354	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1355	>	endif
1356	>
1357	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1358	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1359		endif
1360
1361		end subroutine do_prepair
#	Line 1035 | Line 1363 | contains
1363
1364		subroutine do_preforce(nlocal,pot)
1365		integer :: nlocal
1366	<	real( kind = dp ) :: pot
1366	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1367
1368		if (FF_uses_EAM .and. SIM_uses_EAM) then
1369	<	call calc_EAM_preforce_Frho(nlocal,pot)
1369	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1370		endif
1371	+	if (FF_uses_SC .and. SIM_uses_SC) then
1372	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1373	+	endif
1374
1375
1376		end subroutine do_preforce
#	Line 1124 | Line 1455 | contains
1455		pot_Col = 0.0_dp
1456		pot_Temp = 0.0_dp
1457
1127	–	rf_Row = 0.0_dp
1128	–	rf_Col = 0.0_dp
1129	–	rf_Temp = 0.0_dp
1130	–
1458		#endif
1459
1460		if (FF_uses_EAM .and. SIM_uses_EAM) then
1461		call clean_EAM()
1462		endif
1463
1137	–	rf = 0.0_dp
1464		tau_Temp = 0.0_dp
1465		virial_Temp = 0.0_dp
1466		end subroutine zero_work_arrays
#	Line 1223 | Line 1549 | contains
1549
1550		function FF_UsesDirectionalAtoms() result(doesit)
1551		logical :: doesit
1552	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1227	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1228	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1552	>	doesit = FF_uses_DirectionalAtoms
1553		end function FF_UsesDirectionalAtoms
1554
1555		function FF_RequiresPrepairCalc() result(doesit)
1556		logical :: doesit
1557	<	doesit = FF_uses_EAM
1557	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1558	>	.or. FF_uses_MEAM
1559		end function FF_RequiresPrepairCalc
1560
1236	–	function FF_RequiresPostpairCalc() result(doesit)
1237	–	logical :: doesit
1238	–	doesit = FF_uses_RF
1239	–	end function FF_RequiresPostpairCalc
1240	–
1561		#ifdef PROFILE
1562		function getforcetime() result(totalforcetime)
1563		real(kind=dp) :: totalforcetime

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