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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2211 by chrisfen, Thu Apr 21 14:12:19 2005 UTC vs.
Revision 2533 by chuckv, Fri Dec 30 23:15:59 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.14 2005-04-21 14:12:19 chrisfen Exp $, $Date: 2005-04-21 14:12:19 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $
48	>	!! @version $Id: doForces.F90,v 1.74 2005-12-30 23:15:59 chuckv Exp $, $Date: 2005-12-30 23:15:59 $, $Name: not supported by cvs2svn $, $Revision: 1.74 $
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
80	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
83	–	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
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
96		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
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
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_Quadrupoles
105	–	logical, save :: SIM_uses_Sticky
106	–	logical, save :: SIM_uses_GayBerne
104		logical, save :: SIM_uses_EAM
105	<	logical, save :: SIM_uses_Shapes
106	<	logical, save :: SIM_uses_FLARB
110	<	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
114	–	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
120	–	public :: setRlistDF
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 125 | 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.
131	<	logical :: is_LennardJones  = .false.
132	<	logical :: is_Electrostatic = .false.
133	<	logical :: is_Charge        = .false.
134	<	logical :: is_Dipole        = .false.
135	<	logical :: is_Quadrupole    = .false.
136	<	logical :: is_Sticky        = .false.
137	<	logical :: is_GayBerne      = .false.
138	<	logical :: is_EAM           = .false.
139	<	logical :: is_Shape         = .false.
140	<	logical :: is_FLARB         = .false.
141	<	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 )
148	<
149	<	real(kind=dp) :: this_rlist
150	<
151	<	rlist = this_rlist
152	<	rlistsq = rlist * rlist
153	<
154	<	haveRlist = .true.
155	<
156	<	end subroutine setRlistDF
157	<
158	<	subroutine createPropertyMap(status)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
160	–	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)
183	<	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
224	<
225	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
226	<	PropertyMap(i)%is_Dipole = 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_Quadrupole", thisProperty)
233	<	PropertyMap(i)%is_Quadrupole = 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_Sticky", thisProperty)
245	<	PropertyMap(i)%is_Sticky = 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_GayBerne", thisProperty)
249	<	PropertyMap(i)%is_GayBerne = 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_EAM", thisProperty)
253	<	PropertyMap(i)%is_EAM = 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_Shape", thisProperty)
257	<	PropertyMap(i)%is_Shape = 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_FLARB", thisProperty)
261	<	PropertyMap(i)%is_FLARB = 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	>
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_GayBerne = SimUsesGayBerne()
285	<	SIM_uses_EAM = SimUsesEAM()
226	<	SIM_uses_Shapes = SimUsesShapes()
227	<	SIM_uses_FLARB = SimUsesFLARB()
228	<	SIM_uses_RF = SimUsesRF()
229	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
230	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
231	<	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	+
641	+	haveSIMvariables = .true.
642	+
643	+	return
644	+	end subroutine setSimVariables
645	+
646		subroutine doReadyCheck(error)
647		integer, intent(out) :: error
648
#	Line 242 | Line 650 | contains
650
651		error = 0
652
653	<	if (.not. havePropertyMap) then
653	>	if (.not. haveInteractionHash) then
654	>	call createInteractionHash()
655	>	endif
656
657	<	myStatus = 0
657	>	if (.not. haveGtypeCutoffMap) then
658	>	call createGtypeCutoffMap()
659	>	endif
660
249	–	call createPropertyMap(myStatus)
661
662	<	if (myStatus .ne. 0) then
663	<	write(default_error, *) 'createPropertyMap failed in doForces!'
253	<	error = -1
254	<	return
255	<	endif
662	>	if (VisitCutoffsAfterComputing) then
663	>	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
664		endif
665
666	+
667		if (.not. haveSIMvariables) then
668		call setSimVariables()
669		endif
670
671	<	if (.not. haveRlist) then
672	<	write(default_error, *) 'rList has not been set in doForces!'
673	<	error = -1
674	<	return
675	<	endif
671	>	!  if (.not. haveRlist) then
672	>	!     write(default_error, *) 'rList has not been set in doForces!'
673	>	!     error = -1
674	>	!     return
675	>	!  endif
676
677		if (.not. haveNeighborList) then
678		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 288 | Line 697 | contains
697		end subroutine doReadyCheck
698
699
700	<	subroutine init_FF(use_RF_c, thisStat)
700	>	subroutine init_FF(thisStat)
701
293	–	logical, intent(in) :: use_RF_c
294	–
702		integer, intent(out) :: thisStat
703		integer :: my_status, nMatches
704		integer, pointer :: MatchList(:) => null()
298	–	real(kind=dp) :: rcut, rrf, rt, dielect
705
706		!! assume things are copacetic, unless they aren't
707		thisStat = 0
708
303	–	!! Fortran's version of a cast:
304	–	FF_uses_RF = use_RF_c
305	–
709		!! init_FF is called *after* all of the atom types have been
710		!! defined in atype_module using the new_atype subroutine.
711		!!
#	Line 310 | Line 713 | contains
713		!! interactions are used by the force field.
714
715		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
716		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
717		FF_uses_GayBerne = .false.
718		FF_uses_EAM = .false.
719	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
719	>	FF_uses_SC = .false.
720
721		call getMatchingElementList(atypes, "is_Directional", .true., &
722		nMatches, MatchList)
723		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
724
327	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
328	–	nMatches, MatchList)
329	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
330	–
331	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
332	–	nMatches, MatchList)
333	–	if (nMatches .gt. 0) then
334	–	FF_uses_Electrostatics = .true.
335	–	endif
336	–
337	–	call getMatchingElementList(atypes, "is_Charge", .true., &
338	–	nMatches, MatchList)
339	–	if (nMatches .gt. 0) then
340	–	FF_uses_Charges = .true.
341	–	FF_uses_Electrostatics = .true.
342	–	endif
343	–
725		call getMatchingElementList(atypes, "is_Dipole", .true., &
726		nMatches, MatchList)
727	<	if (nMatches .gt. 0) then
728	<	FF_uses_Dipoles = .true.
348	<	FF_uses_Electrostatics = .true.
349	<	FF_uses_DirectionalAtoms = .true.
350	<	endif
351	<
352	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
353	<	nMatches, MatchList)
354	<	if (nMatches .gt. 0) then
355	<	FF_uses_Quadrupoles = .true.
356	<	FF_uses_Electrostatics = .true.
357	<	FF_uses_DirectionalAtoms = .true.
358	<	endif
359	<
360	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
361	<	MatchList)
362	<	if (nMatches .gt. 0) then
363	<	FF_uses_Sticky = .true.
364	<	FF_uses_DirectionalAtoms = .true.
365	<	endif
366	<
727	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
728	>
729		call getMatchingElementList(atypes, "is_GayBerne", .true., &
730		nMatches, MatchList)
731	<	if (nMatches .gt. 0) then
370	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
731	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
732
733		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
734		if (nMatches .gt. 0) FF_uses_EAM = .true.
735
736	<	call getMatchingElementList(atypes, "is_Shape", .true., &
737	<	nMatches, MatchList)
379	<	if (nMatches .gt. 0) then
380	<	FF_uses_Shapes = .true.
381	<	FF_uses_DirectionalAtoms = .true.
382	<	endif
736	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
737	>	if (nMatches .gt. 0) FF_uses_SC = .true.
738
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
739
388	–	!! Assume sanity (for the sake of argument)
740		haveSaneForceField = .true.
741
391	–	!! check to make sure the FF_uses_RF setting makes sense
392	–
393	–	if (FF_uses_dipoles) then
394	–	if (FF_uses_RF) then
395	–	dielect = getDielect()
396	–	call initialize_rf(dielect)
397	–	endif
398	–	else
399	–	if (FF_uses_RF) then
400	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
401	–	thisStat = -1
402	–	haveSaneForceField = .false.
403	–	return
404	–	endif
405	–	endif
406	–
407	–	!sticky module does not contain check_sticky_FF anymore
408	–	!if (FF_uses_sticky) then
409	–	!   call check_sticky_FF(my_status)
410	–	!   if (my_status /= 0) then
411	–	!      thisStat = -1
412	–	!      haveSaneForceField = .false.
413	–	!      return
414	–	!   end if
415	–	!endif
416	–
742		if (FF_uses_EAM) then
743		call init_EAM_FF(my_status)
744		if (my_status /= 0) then
#	Line 424 | Line 749 | contains
749		end if
750		endif
751
427	–	if (FF_uses_GayBerne) then
428	–	call check_gb_pair_FF(my_status)
429	–	if (my_status .ne. 0) then
430	–	thisStat = -1
431	–	haveSaneForceField = .false.
432	–	return
433	–	endif
434	–	endif
435	–
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
752		if (.not. haveNeighborList) then
753		!! Create neighbor lists
754		call expandNeighborList(nLocal, my_status)
#	Line 469 | Line 782 | contains
782
783		!! Stress Tensor
784		real( kind = dp), dimension(9) :: tau
785	<	real ( kind = dp ) :: pot
785	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
786		logical ( kind = 2) :: do_pot_c, do_stress_c
787		logical :: do_pot
788		logical :: do_stress
789		logical :: in_switching_region
790		#ifdef IS_MPI
791	<	real( kind = DP ) :: pot_local
791	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
792		integer :: nAtomsInRow
793		integer :: nAtomsInCol
794		integer :: nprocs
#	Line 490 | Line 803 | contains
803		integer :: nlist
804		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
805		real( kind = DP ) :: sw, dswdr, swderiv, mf
806	+	real( kind = DP ) :: rVal
807		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
808		real(kind=dp) :: rfpot, mu_i, virial
809	+	real(kind=dp):: rCut
810		integer :: me_i, me_j, n_in_i, n_in_j
811		logical :: is_dp_i
812		integer :: neighborListSize
#	Line 499 | Line 814 | contains
814		integer :: localError
815		integer :: propPack_i, propPack_j
816		integer :: loopStart, loopEnd, loop
817	+	integer :: iHash
818	+	integer :: i1
819	+
820
503	–	real(kind=dp) :: listSkin = 1.0
504	–
821		!! initialize local variables
822
823		#ifdef IS_MPI
#	Line 564 | Line 880 | contains
880		! (but only on the first time through):
881		if (loop .eq. loopStart) then
882		#ifdef IS_MPI
883	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
883	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
884		update_nlist)
885		#else
886	<	call checkNeighborList(nGroups, q_group, listSkin, &
886	>	call checkNeighborList(nGroups, q_group, skinThickness, &
887		update_nlist)
888		#endif
889		endif
#	Line 618 | Line 934 | contains
934		endif
935
936		#ifdef IS_MPI
937	+	me_j = atid_col(j)
938		call get_interatomic_vector(q_group_Row(:,i), &
939		q_group_Col(:,j), d_grp, rgrpsq)
940		#else
941	+	me_j = atid(j)
942		call get_interatomic_vector(q_group(:,i), &
943		q_group(:,j), d_grp, rgrpsq)
944	<	#endif
944	>	#endif
945
946	<	if (rgrpsq < rlistsq) then
946	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
947		if (update_nlist) then
948		nlist = nlist + 1
949
#	Line 645 | Line 963 | contains
963
964		list(nlist) = j
965		endif
966	+
967
968	<	if (loop .eq. PAIR_LOOP) then
969	<	vij = 0.0d0
651	<	fij(1:3) = 0.0d0
652	<	endif
968	>
969	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
970
971	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
972	<	in_switching_region)
973	<
974	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
975	<
976	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
977	<
978	<	atom1 = groupListRow(ia)
979	<
980	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
981	<
982	<	atom2 = groupListCol(jb)
983	<
984	<	if (skipThisPair(atom1, atom2)) cycle inner
985	<
986	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
987	<	d_atm(1:3) = d_grp(1:3)
988	<	ratmsq = rgrpsq
989	<	else
990	<	#ifdef IS_MPI
991	<	call get_interatomic_vector(q_Row(:,atom1), &
992	<	q_Col(:,atom2), d_atm, ratmsq)
993	<	#else
994	<	call get_interatomic_vector(q(:,atom1), &
995	<	q(:,atom2), d_atm, ratmsq)
996	<	#endif
997	<	endif
998	<
682	<	if (loop .eq. PREPAIR_LOOP) then
683	<	#ifdef IS_MPI
684	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
685	<	rgrpsq, d_grp, do_pot, do_stress, &
686	<	eFrame, A, f, t, pot_local)
687	<	#else
688	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
689	<	rgrpsq, d_grp, do_pot, do_stress, &
690	<	eFrame, A, f, t, pot)
691	<	#endif
692	<	else
693	<	#ifdef IS_MPI
694	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
695	<	do_pot, &
696	<	eFrame, A, f, t, pot_local, vpair, fpair)
971	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
972	>	if (loop .eq. PAIR_LOOP) then
973	>	vij = 0.0d0
974	>	fij(1:3) = 0.0d0
975	>	endif
976	>
977	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
978	>	group_switch, in_switching_region)
979	>
980	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
981	>
982	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
983	>
984	>	atom1 = groupListRow(ia)
985	>
986	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
987	>
988	>	atom2 = groupListCol(jb)
989	>
990	>	if (skipThisPair(atom1, atom2))  cycle inner
991	>
992	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
993	>	d_atm(1:3) = d_grp(1:3)
994	>	ratmsq = rgrpsq
995	>	else
996	>	#ifdef IS_MPI
997	>	call get_interatomic_vector(q_Row(:,atom1), &
998	>	q_Col(:,atom2), d_atm, ratmsq)
999		#else
1000	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1001	<	do_pot,  &
700	<	eFrame, A, f, t, pot, vpair, fpair)
1000	>	call get_interatomic_vector(q(:,atom1), &
1001	>	q(:,atom2), d_atm, ratmsq)
1002		#endif
1003	+	endif
1004	+
1005	+	if (loop .eq. PREPAIR_LOOP) then
1006	+	#ifdef IS_MPI
1007	+	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1008	+	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1009	+	eFrame, A, f, t, pot_local)
1010	+	#else
1011	+	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1012	+	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1013	+	eFrame, A, f, t, pot)
1014	+	#endif
1015	+	else
1016	+	#ifdef IS_MPI
1017	+	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1018	+	do_pot, eFrame, A, f, t, pot_local, vpair, &
1019	+	fpair, d_grp, rgrp, rCut)
1020	+	#else
1021	+	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1022	+	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1023	+	d_grp, rgrp, rCut)
1024	+	#endif
1025	+	vij = vij + vpair
1026	+	fij(1:3) = fij(1:3) + fpair(1:3)
1027	+	endif
1028	+	enddo inner
1029	+	enddo
1030
1031	<	vij = vij + vpair
1032	<	fij(1:3) = fij(1:3) + fpair(1:3)
1033	<	endif
1034	<	enddo inner
1035	<	enddo
1036	<
1037	<	if (loop .eq. PAIR_LOOP) then
1038	<	if (in_switching_region) then
1039	<	swderiv = vij*dswdr/rgrp
1040	<	fij(1) = fij(1) + swderiv*d_grp(1)
713	<	fij(2) = fij(2) + swderiv*d_grp(2)
714	<	fij(3) = fij(3) + swderiv*d_grp(3)
715	<
716	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
717	<	atom1=groupListRow(ia)
718	<	mf = mfactRow(atom1)
1031	>	if (loop .eq. PAIR_LOOP) then
1032	>	if (in_switching_region) then
1033	>	swderiv = vij*dswdr/rgrp
1034	>	fij(1) = fij(1) + swderiv*d_grp(1)
1035	>	fij(2) = fij(2) + swderiv*d_grp(2)
1036	>	fij(3) = fij(3) + swderiv*d_grp(3)
1037	>
1038	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1039	>	atom1=groupListRow(ia)
1040	>	mf = mfactRow(atom1)
1041		#ifdef IS_MPI
1042	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1043	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1044	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1042	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1043	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1044	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1045		#else
1046	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1047	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1048	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1046	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1047	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1048	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1049		#endif
1050	<	enddo
1051	<
1052	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1053	<	atom2=groupListCol(jb)
1054	<	mf = mfactCol(atom2)
1050	>	enddo
1051	>
1052	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1053	>	atom2=groupListCol(jb)
1054	>	mf = mfactCol(atom2)
1055		#ifdef IS_MPI
1056	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1057	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1058	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1056	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1057	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1058	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1059		#else
1060	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1061	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1062	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1060	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1061	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1062	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1063		#endif
1064	<	enddo
1065	<	endif
1064	>	enddo
1065	>	endif
1066
1067	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1067	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1068	>	endif
1069		endif
1070	<	end if
1070	>	endif
1071		enddo
1072	+
1073		enddo outer
1074
1075		if (update_nlist) then
#	Line 805 | Line 1129 | contains
1129
1130		if (do_pot) then
1131		! scatter/gather pot_row into the members of my column
1132	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1133	<
1132	>	do i = 1,LR_POT_TYPES
1133	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1134	>	end do
1135		! scatter/gather pot_local into all other procs
1136		! add resultant to get total pot
1137		do i = 1, nlocal
1138	<	pot_local = pot_local + pot_Temp(i)
1138	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1139	>	+ pot_Temp(1:LR_POT_TYPES,i)
1140		enddo
1141
1142		pot_Temp = 0.0_DP
1143	<
1144	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1143	>	do i = 1,LR_POT_TYPES
1144	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1145	>	end do
1146		do i = 1, nlocal
1147	<	pot_local = pot_local + pot_Temp(i)
1147	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1148	>	+ pot_Temp(1:LR_POT_TYPES,i)
1149		enddo
1150
1151		endif
1152		#endif
1153
1154	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1155	<
1156	<	if (FF_uses_RF .and. SIM_uses_RF) then
1154	>	if (SIM_requires_postpair_calc) then
1155	>	do i = 1, nlocal
1156	>
1157	>	! we loop only over the local atoms, so we don't need row and column
1158	>	! lookups for the types
1159	>
1160	>	me_i = atid(i)
1161	>
1162	>	! is the atom electrostatic?  See if it would have an
1163	>	! electrostatic interaction with itself
1164	>	iHash = InteractionHash(me_i,me_i)
1165
1166	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1167		#ifdef IS_MPI
1168	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1169	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
833	<	do i = 1,nlocal
834	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
835	<	end do
836	<	#endif
837	<
838	<	do i = 1, nLocal
839	<
840	<	rfpot = 0.0_DP
841	<	#ifdef IS_MPI
842	<	me_i = atid_row(i)
1168	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1169	>	t, do_pot)
1170		#else
1171	<	me_i = atid(i)
1171	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1172	>	t, do_pot)
1173		#endif
1174	<
1175	<	if (PropertyMap(me_i)%is_Dipole) then
1176	<
1177	<	mu_i = getDipoleMoment(me_i)
1178	<
1179	<	!! The reaction field needs to include a self contribution
1180	<	!! to the field:
1181	<	call accumulate_self_rf(i, mu_i, eFrame)
1182	<	!! Get the reaction field contribution to the
1183	<	!! potential and torques:
1184	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1174	>	endif
1175	>
1176	>
1177	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1178	>
1179	>	! loop over the excludes to accumulate RF stuff we've
1180	>	! left out of the normal pair loop
1181	>
1182	>	do i1 = 1, nSkipsForAtom(i)
1183	>	j = skipsForAtom(i, i1)
1184	>
1185	>	! prevent overcounting of the skips
1186	>	if (i.lt.j) then
1187	>	call get_interatomic_vector(q(:,i), &
1188	>	q(:,j), d_atm, ratmsq)
1189	>	rVal = dsqrt(ratmsq)
1190	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1191	>	in_switching_region)
1192		#ifdef IS_MPI
1193	<	pot_local = pot_local + rfpot
1193	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1194	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1195		#else
1196	<	pot = pot + rfpot
1197	<
1196	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1197	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1198		#endif
1199	<	endif
1200	<	enddo
1201	<	endif
1199	>	endif
1200	>	enddo
1201	>	endif
1202	>	enddo
1203		endif
1204	<
868	<
1204	>
1205		#ifdef IS_MPI
1206	<
1206	>
1207		if (do_pot) then
1208	<	pot = pot + pot_local
1209	<	!! we assume the c code will do the allreduce to get the total potential
874	<	!! we could do it right here if we needed to...
1208	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1209	>	mpi_comm_world,mpi_err)
1210		endif
1211	<
1211	>
1212		if (do_stress) then
1213		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1214		mpi_comm_world,mpi_err)
1215		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1216		mpi_comm_world,mpi_err)
1217		endif
1218	<
1218	>
1219		#else
1220	<
1220	>
1221		if (do_stress) then
1222		tau = tau_Temp
1223		virial = virial_Temp
1224		endif
1225	<
1225	>
1226		#endif
1227	<
1227	>
1228		end subroutine do_force_loop
1229
1230		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1231	<	eFrame, A, f, t, pot, vpair, fpair)
1231	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1232
1233	<	real( kind = dp ) :: pot, vpair, sw
1233	>	real( kind = dp ) :: vpair, sw
1234	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1235		real( kind = dp ), dimension(3) :: fpair
1236		real( kind = dp ), dimension(nLocal)   :: mfact
1237		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 906 | Line 1242 | contains
1242		logical, intent(inout) :: do_pot
1243		integer, intent(in) :: i, j
1244		real ( kind = dp ), intent(inout) :: rijsq
1245	<	real ( kind = dp )                :: r
1245	>	real ( kind = dp ), intent(inout) :: r_grp
1246		real ( kind = dp ), intent(inout) :: d(3)
1247	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1248	+	real ( kind = dp ), intent(inout) :: rCut
1249	+	real ( kind = dp ) :: r
1250		integer :: me_i, me_j
1251
1252	+	integer :: iHash
1253	+
1254		r = sqrt(rijsq)
1255		vpair = 0.0d0
1256		fpair(1:3) = 0.0d0
#	Line 922 | Line 1263 | contains
1263		me_j = atid(j)
1264		#endif
1265
1266	<	!    write(*,*) i, j, me_i, me_j
1267	<
1268	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1269	<
1270	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
930	<	PropertyMap(me_j)%is_LennardJones ) then
931	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
932	<	endif
933	<
1266	>	iHash = InteractionHash(me_i, me_j)
1267	>
1268	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1269	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1270	>	pot(VDW_POT), f, do_pot)
1271		endif
1272	<
1273	<	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1274	<
1275	<	if (PropertyMap(me_i)%is_Electrostatic .and. &
1276	<	PropertyMap(me_j)%is_Electrostatic) then
1277	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1278	<	pot, eFrame, f, t, do_pot)
1279	<	endif
1280	<
944	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
945	<	if ( PropertyMap(me_i)%is_Dipole .and. &
946	<	PropertyMap(me_j)%is_Dipole) then
947	<	if (FF_uses_RF .and. SIM_uses_RF) then
948	<	call accumulate_rf(i, j, r, eFrame, sw)
949	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
950	<	endif
951	<	endif
952	<	endif
1272	>
1273	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1274	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1275	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1276	>	endif
1277	>
1278	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1279	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1280	>	pot(HB_POT), A, f, t, do_pot)
1281		endif
1282	<
1283	<
1284	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1285	<
958	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
959	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	<	pot, A, f, t, do_pot)
961	<	endif
962	<
1282	>
1283	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1284	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1285	>	pot(HB_POT), A, f, t, do_pot)
1286		endif
1287	<
1288	<
1289	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1290	<
968	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
969	<	PropertyMap(me_j)%is_GayBerne) then
970	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
971	<	pot, A, f, t, do_pot)
972	<	endif
973	<
1287	>
1288	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1289	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1290	>	pot(VDW_POT), A, f, t, do_pot)
1291		endif
1292	<
1293	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1294	<
1295	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
979	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
980	<	do_pot)
981	<	endif
982	<
1292	>
1293	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1294	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1295	>	pot(VDW_POT), A, f, t, do_pot)
1296		endif
1297	+
1298	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1299	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1300	+	pot(METALLIC_POT), f, do_pot)
1301	+	endif
1302	+
1303	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1304	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1305	+	pot(VDW_POT), A, f, t, do_pot)
1306	+	endif
1307	+
1308	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1309	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1310	+	pot(VDW_POT), A, f, t, do_pot)
1311	+	endif
1312
1313	<
1314	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1315	<
988	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
989	<	if ( PropertyMap(me_i)%is_Shape .and. &
990	<	PropertyMap(me_j)%is_Shape ) then
991	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
992	<	pot, A, f, t, do_pot)
993	<	endif
994	<	if ( (PropertyMap(me_i)%is_Shape .and. &
995	<	PropertyMap(me_j)%is_LennardJones) .or. &
996	<	(PropertyMap(me_i)%is_LennardJones .and. &
997	<	PropertyMap(me_j)%is_Shape) ) then
998	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
999	<	pot, A, f, t, do_pot)
1000	<	endif
1313	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1314	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1315	>	pot(METALLIC_POT), f, do_pot)
1316		endif
1317
1318	+
1319	+
1320		end subroutine do_pair
1321
1322	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1322	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1323		do_pot, do_stress, eFrame, A, f, t, pot)
1324
1325	<	real( kind = dp ) :: pot, sw
1325	>	real( kind = dp ) :: sw
1326	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1327		real( kind = dp ), dimension(9,nLocal) :: eFrame
1328		real (kind=dp), dimension(9,nLocal) :: A
1329		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1013 | Line 1331 | contains
1331
1332		logical, intent(inout) :: do_pot, do_stress
1333		integer, intent(in) :: i, j
1334	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1334	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1335		real ( kind = dp )                :: r, rc
1336		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1337
1338	<	logical :: is_EAM_i, is_EAM_j
1338	>	integer :: me_i, me_j, iHash
1339
1022	–	integer :: me_i, me_j
1023	–
1024	–
1340		r = sqrt(rijsq)
1026	–	if (SIM_uses_molecular_cutoffs) then
1027	–	rc = sqrt(rcijsq)
1028	–	else
1029	–	rc = r
1030	–	endif
1341
1032	–
1342		#ifdef IS_MPI
1343		me_i = atid_row(i)
1344		me_j = atid_col(j)
#	Line 1038 | Line 1347 | contains
1347		me_j = atid(j)
1348		#endif
1349
1350	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1350	>	iHash = InteractionHash(me_i, me_j)
1351
1352	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1353	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1045	<
1352	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1353	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1354		endif
1355
1356	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1357	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1358	+	endif
1359	+
1360		end subroutine do_prepair
1361
1362
1363		subroutine do_preforce(nlocal,pot)
1364		integer :: nlocal
1365	<	real( kind = dp ) :: pot
1365	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1366
1367		if (FF_uses_EAM .and. SIM_uses_EAM) then
1368	<	call calc_EAM_preforce_Frho(nlocal,pot)
1368	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1369		endif
1370	+	if (FF_uses_SC .and. SIM_uses_SC) then
1371	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1372	+	endif
1373
1374
1375		end subroutine do_preforce
#	Line 1139 | Line 1454 | contains
1454		pot_Col = 0.0_dp
1455		pot_Temp = 0.0_dp
1456
1142	–	rf_Row = 0.0_dp
1143	–	rf_Col = 0.0_dp
1144	–	rf_Temp = 0.0_dp
1145	–
1457		#endif
1458
1459		if (FF_uses_EAM .and. SIM_uses_EAM) then
1460		call clean_EAM()
1461		endif
1462
1152	–	rf = 0.0_dp
1463		tau_Temp = 0.0_dp
1464		virial_Temp = 0.0_dp
1465		end subroutine zero_work_arrays
#	Line 1238 | Line 1548 | contains
1548
1549		function FF_UsesDirectionalAtoms() result(doesit)
1550		logical :: doesit
1551	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1242	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1243	<	FF_uses_GayBerne .or. FF_uses_Shapes
1551	>	doesit = FF_uses_DirectionalAtoms
1552		end function FF_UsesDirectionalAtoms
1553
1554		function FF_RequiresPrepairCalc() result(doesit)
1555		logical :: doesit
1556	<	doesit = FF_uses_EAM
1556	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1557	>	.or. FF_uses_MEAM
1558		end function FF_RequiresPrepairCalc
1559
1251	–	function FF_RequiresPostpairCalc() result(doesit)
1252	–	logical :: doesit
1253	–	doesit = FF_uses_RF
1254	–	end function FF_RequiresPostpairCalc
1255	–
1560		#ifdef PROFILE
1561		function getforcetime() result(totalforcetime)
1562		real(kind=dp) :: totalforcetime

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