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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 2592 by gezelter, Thu Feb 16 21:40:20 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 1.76 2006-02-16 21:40:20 gezelter Exp $, $Date: 2006-02-16 21:40:20 $, $Name: not supported by cvs2svn $, $Revision: 1.76 $
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	+	call setHmatDangerousRcutValue(defaultRcut)
594	+
595	+	haveDefaultCutoffs = .true.
596	+	haveGtypeCutoffMap = .false.
597	+	end subroutine setCutoffs
598	+
599	+	subroutine cWasLame()
600	+
601	+	VisitCutoffsAfterComputing = .true.
602	+	return
603	+
604	+	end subroutine cWasLame
605	+
606	+	subroutine setCutoffPolicy(cutPolicy)
607	+
608	+	integer, intent(in) :: cutPolicy
609	+
610	+	cutoffPolicy = cutPolicy
611	+	haveCutoffPolicy = .true.
612	+	haveGtypeCutoffMap = .false.
613	+
614	+	end subroutine setCutoffPolicy
615	+
616	+	subroutine setElectrostaticMethod( thisESM )
617	+
618	+	integer, intent(in) :: thisESM
619	+
620	+	electrostaticSummationMethod = thisESM
621	+	haveElectrostaticSummationMethod = .true.
622	+
623	+	end subroutine setElectrostaticMethod
624	+
625	+	subroutine setSkinThickness( thisSkin )
626	+
627	+	real(kind=dp), intent(in) :: thisSkin
628	+
629	+	skinThickness = thisSkin
630	+	haveSkinThickness = .true.
631	+	haveGtypeCutoffMap = .false.
632	+
633	+	end subroutine setSkinThickness
634	+
635	+	subroutine setSimVariables()
636	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
637	+	SIM_uses_EAM = SimUsesEAM()
638	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
639	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
640	+	SIM_uses_PBC = SimUsesPBC()
641	+	SIM_uses_SC = SimUsesSC()
642	+
643	+	haveSIMvariables = .true.
644	+
645	+	return
646	+	end subroutine setSimVariables
647	+
648		subroutine doReadyCheck(error)
649		integer, intent(out) :: error
650
#	Line 250 | Line 652 | contains
652
653		error = 0
654
655	<	if (.not. havePropertyMap) then
655	>	if (.not. haveInteractionHash) then
656	>	call createInteractionHash()
657	>	endif
658
659	<	myStatus = 0
659	>	if (.not. haveGtypeCutoffMap) then
660	>	call createGtypeCutoffMap()
661	>	endif
662
257	–	call createPropertyMap(myStatus)
663
664	<	if (myStatus .ne. 0) then
665	<	write(default_error, *) 'createPropertyMap failed in doForces!'
666	<	error = -1
262	<	return
263	<	endif
664	>	if (VisitCutoffsAfterComputing) then
665	>	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
666	>	call setHmatDangerousRcutValue(largestRcut)
667		endif
668
669	+
670		if (.not. haveSIMvariables) then
671		call setSimVariables()
672		endif
673
674	<	if (.not. haveRlist) then
675	<	write(default_error, *) 'rList has not been set in doForces!'
676	<	error = -1
677	<	return
678	<	endif
674	>	!  if (.not. haveRlist) then
675	>	!     write(default_error, *) 'rList has not been set in doForces!'
676	>	!     error = -1
677	>	!     return
678	>	!  endif
679
680		if (.not. haveNeighborList) then
681		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 296 | Line 700 | contains
700		end subroutine doReadyCheck
701
702
703	<	subroutine init_FF(use_RF_c, thisStat)
703	>	subroutine init_FF(thisStat)
704
301	–	logical, intent(in) :: use_RF_c
302	–
705		integer, intent(out) :: thisStat
706		integer :: my_status, nMatches
707		integer, pointer :: MatchList(:) => null()
306	–	real(kind=dp) :: rcut, rrf, rt, dielect
708
709		!! assume things are copacetic, unless they aren't
710		thisStat = 0
711
311	–	!! Fortran's version of a cast:
312	–	FF_uses_RF = use_RF_c
313	–
712		!! init_FF is called *after* all of the atom types have been
713		!! defined in atype_module using the new_atype subroutine.
714		!!
#	Line 318 | Line 716 | contains
716		!! interactions are used by the force field.
717
718		FF_uses_DirectionalAtoms = .false.
321	–	FF_uses_LennardJones = .false.
322	–	FF_uses_Electrostatics = .false.
323	–	FF_uses_Charges = .false.
719		FF_uses_Dipoles = .false.
325	–	FF_uses_Sticky = .false.
326	–	FF_uses_StickyPower = .false.
720		FF_uses_GayBerne = .false.
721		FF_uses_EAM = .false.
722	<	FF_uses_Shapes = .false.
330	<	FF_uses_FLARB = .false.
722	>	FF_uses_SC = .false.
723
724		call getMatchingElementList(atypes, "is_Directional", .true., &
725		nMatches, MatchList)
726		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
727
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	–
728		call getMatchingElementList(atypes, "is_Dipole", .true., &
729		nMatches, MatchList)
730	<	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
730	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
731
732		call getMatchingElementList(atypes, "is_GayBerne", .true., &
733		nMatches, MatchList)
734	<	if (nMatches .gt. 0) then
386	<	FF_uses_GayBerne = .true.
387	<	FF_uses_DirectionalAtoms = .true.
388	<	endif
734	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
735
736		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
737		if (nMatches .gt. 0) FF_uses_EAM = .true.
738
739	<	call getMatchingElementList(atypes, "is_Shape", .true., &
740	<	nMatches, MatchList)
395	<	if (nMatches .gt. 0) then
396	<	FF_uses_Shapes = .true.
397	<	FF_uses_DirectionalAtoms = .true.
398	<	endif
739	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
740	>	if (nMatches .gt. 0) FF_uses_SC = .true.
741
400	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
401	–	nMatches, MatchList)
402	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
742
404	–	!! Assume sanity (for the sake of argument)
743		haveSaneForceField = .true.
744
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	–
745		if (FF_uses_EAM) then
746		call init_EAM_FF(my_status)
747		if (my_status /= 0) then
#	Line 440 | Line 752 | contains
752		end if
753		endif
754
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	–
755		if (.not. haveNeighborList) then
756		!! Create neighbor lists
757		call expandNeighborList(nLocal, my_status)
#	Line 485 | Line 785 | contains
785
786		!! Stress Tensor
787		real( kind = dp), dimension(9) :: tau
788	<	real ( kind = dp ) :: pot
788	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
789		logical ( kind = 2) :: do_pot_c, do_stress_c
790		logical :: do_pot
791		logical :: do_stress
792		logical :: in_switching_region
793		#ifdef IS_MPI
794	<	real( kind = DP ) :: pot_local
794	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
795		integer :: nAtomsInRow
796		integer :: nAtomsInCol
797		integer :: nprocs
#	Line 506 | Line 806 | contains
806		integer :: nlist
807		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
808		real( kind = DP ) :: sw, dswdr, swderiv, mf
809	+	real( kind = DP ) :: rVal
810		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
811		real(kind=dp) :: rfpot, mu_i, virial
812	+	real(kind=dp):: rCut
813		integer :: me_i, me_j, n_in_i, n_in_j
814		logical :: is_dp_i
815		integer :: neighborListSize
#	Line 515 | Line 817 | contains
817		integer :: localError
818		integer :: propPack_i, propPack_j
819		integer :: loopStart, loopEnd, loop
820	+	integer :: iHash
821	+	integer :: i1
822	+
823
519	–	real(kind=dp) :: listSkin = 1.0
520	–
824		!! initialize local variables
825
826		#ifdef IS_MPI
#	Line 580 | Line 883 | contains
883		! (but only on the first time through):
884		if (loop .eq. loopStart) then
885		#ifdef IS_MPI
886	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
886	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
887		update_nlist)
888		#else
889	<	call checkNeighborList(nGroups, q_group, listSkin, &
889	>	call checkNeighborList(nGroups, q_group, skinThickness, &
890		update_nlist)
891		#endif
892		endif
#	Line 634 | Line 937 | contains
937		endif
938
939		#ifdef IS_MPI
940	+	me_j = atid_col(j)
941		call get_interatomic_vector(q_group_Row(:,i), &
942		q_group_Col(:,j), d_grp, rgrpsq)
943		#else
944	+	me_j = atid(j)
945		call get_interatomic_vector(q_group(:,i), &
946		q_group(:,j), d_grp, rgrpsq)
947	<	#endif
947	>	#endif
948
949	<	if (rgrpsq < rlistsq) then
949	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
950		if (update_nlist) then
951		nlist = nlist + 1
952
#	Line 661 | Line 966 | contains
966
967		list(nlist) = j
968		endif
969	+
970
971	<	if (loop .eq. PAIR_LOOP) then
972	<	vij = 0.0d0
667	<	fij(1:3) = 0.0d0
668	<	endif
971	>
972	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
973
974	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
975	<	in_switching_region)
976	<
977	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
978	<
979	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
980	<
981	<	atom1 = groupListRow(ia)
982	<
983	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
984	<
985	<	atom2 = groupListCol(jb)
986	<
987	<	if (skipThisPair(atom1, atom2)) cycle inner
988	<
989	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
990	<	d_atm(1:3) = d_grp(1:3)
991	<	ratmsq = rgrpsq
992	<	else
974	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
975	>	if (loop .eq. PAIR_LOOP) then
976	>	vij = 0.0d0
977	>	fij(1:3) = 0.0d0
978	>	endif
979	>
980	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
981	>	group_switch, in_switching_region)
982	>
983	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
984	>
985	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
986	>
987	>	atom1 = groupListRow(ia)
988	>
989	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
990	>
991	>	atom2 = groupListCol(jb)
992	>
993	>	if (skipThisPair(atom1, atom2))  cycle inner
994	>
995	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
996	>	d_atm(1:3) = d_grp(1:3)
997	>	ratmsq = rgrpsq
998	>	else
999		#ifdef IS_MPI
1000	<	call get_interatomic_vector(q_Row(:,atom1), &
1001	<	q_Col(:,atom2), d_atm, ratmsq)
1000	>	call get_interatomic_vector(q_Row(:,atom1), &
1001	>	q_Col(:,atom2), d_atm, ratmsq)
1002		#else
1003	<	call get_interatomic_vector(q(:,atom1), &
1004	<	q(:,atom2), d_atm, ratmsq)
1003	>	call get_interatomic_vector(q(:,atom1), &
1004	>	q(:,atom2), d_atm, ratmsq)
1005		#endif
1006	<	endif
1007	<
1008	<	if (loop .eq. PREPAIR_LOOP) then
1006	>	endif
1007	>
1008	>	if (loop .eq. PREPAIR_LOOP) then
1009		#ifdef IS_MPI
1010	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1011	<	rgrpsq, d_grp, do_pot, do_stress, &
1012	<	eFrame, A, f, t, pot_local)
1010	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1011	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1012	>	eFrame, A, f, t, pot_local)
1013		#else
1014	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1015	<	rgrpsq, d_grp, do_pot, do_stress, &
1016	<	eFrame, A, f, t, pot)
1014	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1015	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1016	>	eFrame, A, f, t, pot)
1017		#endif
1018	<	else
1018	>	else
1019		#ifdef IS_MPI
1020	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1021	<	do_pot, &
1022	<	eFrame, A, f, t, pot_local, vpair, fpair)
1020	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1021	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1022	>	fpair, d_grp, rgrp, rCut)
1023		#else
1024	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1025	<	do_pot,  &
1026	<	eFrame, A, f, t, pot, vpair, fpair)
1024	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1025	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1026	>	d_grp, rgrp, rCut)
1027		#endif
1028	+	vij = vij + vpair
1029	+	fij(1:3) = fij(1:3) + fpair(1:3)
1030	+	endif
1031	+	enddo inner
1032	+	enddo
1033
1034	<	vij = vij + vpair
1035	<	fij(1:3) = fij(1:3) + fpair(1:3)
1036	<	endif
1037	<	enddo inner
1038	<	enddo
1039	<
1040	<	if (loop .eq. PAIR_LOOP) then
1041	<	if (in_switching_region) then
1042	<	swderiv = vij*dswdr/rgrp
1043	<	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)
1034	>	if (loop .eq. PAIR_LOOP) then
1035	>	if (in_switching_region) then
1036	>	swderiv = vij*dswdr/rgrp
1037	>	fij(1) = fij(1) + swderiv*d_grp(1)
1038	>	fij(2) = fij(2) + swderiv*d_grp(2)
1039	>	fij(3) = fij(3) + swderiv*d_grp(3)
1040	>
1041	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1042	>	atom1=groupListRow(ia)
1043	>	mf = mfactRow(atom1)
1044		#ifdef IS_MPI
1045	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1046	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1047	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1045	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1046	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1047	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1048		#else
1049	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1050	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1051	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1049	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1050	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1051	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1052		#endif
1053	<	enddo
1054	<
1055	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1056	<	atom2=groupListCol(jb)
1057	<	mf = mfactCol(atom2)
1053	>	enddo
1054	>
1055	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1056	>	atom2=groupListCol(jb)
1057	>	mf = mfactCol(atom2)
1058		#ifdef IS_MPI
1059	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1060	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1061	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1059	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1060	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1061	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1062		#else
1063	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1064	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1065	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1063	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1064	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1065	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1066		#endif
1067	<	enddo
1068	<	endif
1067	>	enddo
1068	>	endif
1069
1070	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1071	<	endif
1072	<	end if
1070	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1071	>	endif
1072	>	endif
1073	>	endif
1074		enddo
1075	+
1076		enddo outer
1077
1078		if (update_nlist) then
#	Line 821 | Line 1132 | contains
1132
1133		if (do_pot) then
1134		! scatter/gather pot_row into the members of my column
1135	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1136	<
1135	>	do i = 1,LR_POT_TYPES
1136	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1137	>	end do
1138		! scatter/gather pot_local into all other procs
1139		! add resultant to get total pot
1140		do i = 1, nlocal
1141	<	pot_local = pot_local + pot_Temp(i)
1141	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1142	>	+ pot_Temp(1:LR_POT_TYPES,i)
1143		enddo
1144
1145		pot_Temp = 0.0_DP
1146	<
1147	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1146	>	do i = 1,LR_POT_TYPES
1147	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1148	>	end do
1149		do i = 1, nlocal
1150	<	pot_local = pot_local + pot_Temp(i)
1150	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1151	>	+ pot_Temp(1:LR_POT_TYPES,i)
1152		enddo
1153
1154		endif
1155		#endif
1156
1157	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1157	>	if (SIM_requires_postpair_calc) then
1158	>	do i = 1, nlocal
1159	>
1160	>	! we loop only over the local atoms, so we don't need row and column
1161	>	! lookups for the types
1162	>
1163	>	me_i = atid(i)
1164	>
1165	>	! is the atom electrostatic?  See if it would have an
1166	>	! electrostatic interaction with itself
1167	>	iHash = InteractionHash(me_i,me_i)
1168
1169	<	if (FF_uses_RF .and. SIM_uses_RF) then
845	<
1169	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1170		#ifdef IS_MPI
1171	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1172	<	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)
1171	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1172	>	t, do_pot)
1173		#else
1174	<	me_i = atid(i)
1174	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1175	>	t, do_pot)
1176		#endif
1177	<
1178	<	if (PropertyMap(me_i)%is_Dipole) then
1179	<
1180	<	mu_i = getDipoleMoment(me_i)
1181	<
1182	<	!! The reaction field needs to include a self contribution
1183	<	!! to the field:
1184	<	call accumulate_self_rf(i, mu_i, eFrame)
1185	<	!! Get the reaction field contribution to the
1186	<	!! potential and torques:
1187	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1177	>	endif
1178	>
1179	>
1180	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1181	>
1182	>	! loop over the excludes to accumulate RF stuff we've
1183	>	! left out of the normal pair loop
1184	>
1185	>	do i1 = 1, nSkipsForAtom(i)
1186	>	j = skipsForAtom(i, i1)
1187	>
1188	>	! prevent overcounting of the skips
1189	>	if (i.lt.j) then
1190	>	call get_interatomic_vector(q(:,i), &
1191	>	q(:,j), d_atm, ratmsq)
1192	>	rVal = dsqrt(ratmsq)
1193	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1194	>	in_switching_region)
1195		#ifdef IS_MPI
1196	<	pot_local = pot_local + rfpot
1196	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1197	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1198		#else
1199	<	pot = pot + rfpot
1200	<
1199	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1200	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1201		#endif
1202	<	endif
1203	<	enddo
1204	<	endif
1202	>	endif
1203	>	enddo
1204	>	endif
1205	>	enddo
1206		endif
1207	<
884	<
1207	>
1208		#ifdef IS_MPI
1209	<
1209	>
1210		if (do_pot) then
1211	<	pot = pot + pot_local
1212	<	!! 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...
1211	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1212	>	mpi_comm_world,mpi_err)
1213		endif
1214	<
1214	>
1215		if (do_stress) then
1216		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1217		mpi_comm_world,mpi_err)
1218		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1219		mpi_comm_world,mpi_err)
1220		endif
1221	<
1221	>
1222		#else
1223	<
1223	>
1224		if (do_stress) then
1225		tau = tau_Temp
1226		virial = virial_Temp
1227		endif
1228	<
1228	>
1229		#endif
1230	<
1230	>
1231		end subroutine do_force_loop
1232
1233		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1234	<	eFrame, A, f, t, pot, vpair, fpair)
1234	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1235
1236	<	real( kind = dp ) :: pot, vpair, sw
1236	>	real( kind = dp ) :: vpair, sw
1237	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1238		real( kind = dp ), dimension(3) :: fpair
1239		real( kind = dp ), dimension(nLocal)   :: mfact
1240		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 922 | Line 1245 | contains
1245		logical, intent(inout) :: do_pot
1246		integer, intent(in) :: i, j
1247		real ( kind = dp ), intent(inout) :: rijsq
1248	<	real ( kind = dp )                :: r
1248	>	real ( kind = dp ), intent(inout) :: r_grp
1249		real ( kind = dp ), intent(inout) :: d(3)
1250	<	real ( kind = dp ) :: ebalance
1250	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1251	>	real ( kind = dp ), intent(inout) :: rCut
1252	>	real ( kind = dp ) :: r
1253		integer :: me_i, me_j
1254
1255	<	integer :: iMap
1255	>	integer :: iHash
1256
1257		r = sqrt(rijsq)
1258		vpair = 0.0d0
#	Line 941 | Line 1266 | contains
1266		me_j = atid(j)
1267		#endif
1268
1269	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1270	<
1271	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1272	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1269	>	iHash = InteractionHash(me_i, me_j)
1270	>
1271	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1272	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1273	>	pot(VDW_POT), f, do_pot)
1274		endif
1275	<
1276	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1277	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1278	<	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
1275	>
1276	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1277	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1278	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1279		endif
1280	<
1281	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1280	>
1281	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1282		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1283	<	pot, A, f, t, do_pot)
1283	>	pot(HB_POT), A, f, t, do_pot)
1284		endif
1285	<
1286	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1285	>
1286	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1287		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1288	<	pot, A, f, t, do_pot)
1288	>	pot(HB_POT), A, f, t, do_pot)
1289		endif
1290	<
1291	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1290	>
1291	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1292		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1293	<	pot, A, f, t, do_pot)
1293	>	pot(VDW_POT), A, f, t, do_pot)
1294		endif
1295
1296	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1297	<	call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1298	<	pot, A, f, t, do_pot)
1296	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1297	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1298	>	pot(VDW_POT), A, f, t, do_pot)
1299		endif
1300	<
1301	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1302	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1303	<	do_pot)
1300	>
1301	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1302	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1303	>	pot(METALLIC_POT), f, do_pot)
1304		endif
1305	<
1306	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1305	>
1306	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1307		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1308	<	pot, A, f, t, do_pot)
1308	>	pot(VDW_POT), A, f, t, do_pot)
1309		endif
1310	<
1311	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1310	>
1311	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1312		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1313	<	pot, A, f, t, do_pot)
1313	>	pot(VDW_POT), A, f, t, do_pot)
1314		endif
1315	+
1316	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1317	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1318	+	pot(METALLIC_POT), f, do_pot)
1319	+	endif
1320	+
1321
1322	+
1323		end subroutine do_pair
1324
1325	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1325	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1326		do_pot, do_stress, eFrame, A, f, t, pot)
1327
1328	<	real( kind = dp ) :: pot, sw
1328	>	real( kind = dp ) :: sw
1329	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1330		real( kind = dp ), dimension(9,nLocal) :: eFrame
1331		real (kind=dp), dimension(9,nLocal) :: A
1332		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1010 | Line 1334 | contains
1334
1335		logical, intent(inout) :: do_pot, do_stress
1336		integer, intent(in) :: i, j
1337	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1337	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1338		real ( kind = dp )                :: r, rc
1339		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1340
1341	<	integer :: me_i, me_j, iMap
1341	>	integer :: me_i, me_j, iHash
1342
1343	+	r = sqrt(rijsq)
1344	+
1345		#ifdef IS_MPI
1346		me_i = atid_row(i)
1347		me_j = atid_col(j)
#	Line 1024 | Line 1350 | contains
1350		me_j = atid(j)
1351		#endif
1352
1353	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1353	>	iHash = InteractionHash(me_i, me_j)
1354
1355	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1356	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1355	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1356	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1357	>	endif
1358	>
1359	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1360	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1361		endif
1362
1363		end subroutine do_prepair
#	Line 1035 | Line 1365 | contains
1365
1366		subroutine do_preforce(nlocal,pot)
1367		integer :: nlocal
1368	<	real( kind = dp ) :: pot
1368	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1369
1370		if (FF_uses_EAM .and. SIM_uses_EAM) then
1371	<	call calc_EAM_preforce_Frho(nlocal,pot)
1371	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1372		endif
1373	+	if (FF_uses_SC .and. SIM_uses_SC) then
1374	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1375	+	endif
1376
1377
1378		end subroutine do_preforce
#	Line 1124 | Line 1457 | contains
1457		pot_Col = 0.0_dp
1458		pot_Temp = 0.0_dp
1459
1127	–	rf_Row = 0.0_dp
1128	–	rf_Col = 0.0_dp
1129	–	rf_Temp = 0.0_dp
1130	–
1460		#endif
1461
1462		if (FF_uses_EAM .and. SIM_uses_EAM) then
1463		call clean_EAM()
1464		endif
1465
1137	–	rf = 0.0_dp
1466		tau_Temp = 0.0_dp
1467		virial_Temp = 0.0_dp
1468		end subroutine zero_work_arrays
#	Line 1223 | Line 1551 | contains
1551
1552		function FF_UsesDirectionalAtoms() result(doesit)
1553		logical :: doesit
1554	<	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
1554	>	doesit = FF_uses_DirectionalAtoms
1555		end function FF_UsesDirectionalAtoms
1556
1557		function FF_RequiresPrepairCalc() result(doesit)
1558		logical :: doesit
1559	<	doesit = FF_uses_EAM
1559	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1560	>	.or. FF_uses_MEAM
1561		end function FF_RequiresPrepairCalc
1562
1236	–	function FF_RequiresPostpairCalc() result(doesit)
1237	–	logical :: doesit
1238	–	doesit = FF_uses_RF
1239	–	end function FF_RequiresPostpairCalc
1240	–
1563		#ifdef PROFILE
1564		function getforcetime() result(totalforcetime)
1565		real(kind=dp) :: totalforcetime

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