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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2250 by chrisfen, Sun May 29 21:15:52 2005 UTC vs.
Revision 2503 by gezelter, Thu Dec 8 22:04:40 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.19 2005-05-29 21:15:52 chrisfen Exp $, $Date: 2005-05-29 21:15:52 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $
48	>	!! @version $Id: doForces.F90,v 1.70 2005-12-08 22:04:40 gezelter Exp $, $Date: 2005-12-08 22:04:40 $, $Name: not supported by cvs2svn $, $Revision: 1.70 $
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
93	–	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
101	–	logical, save :: SIM_uses_LennardJones
102	–	logical, save :: SIM_uses_Electrostatics
103	–	logical, save :: SIM_uses_Charges
104	–	logical, save :: SIM_uses_Dipoles
105	–	logical, save :: SIM_uses_Quadrupoles
106	–	logical, save :: SIM_uses_Sticky
107	–	logical, save :: SIM_uses_StickyPower
108	–	logical, save :: SIM_uses_GayBerne
104		logical, save :: SIM_uses_EAM
105	<	logical, save :: SIM_uses_Shapes
106	<	logical, save :: SIM_uses_FLARB
112	<	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
116	–	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
122	–	public :: setRlistDF
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 127 | 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.
133	<	logical :: is_LennardJones  = .false.
134	<	logical :: is_Electrostatic = .false.
135	<	logical :: is_Charge        = .false.
136	<	logical :: is_Dipole        = .false.
137	<	logical :: is_Quadrupole    = .false.
138	<	logical :: is_Sticky        = .false.
139	<	logical :: is_StickyPower   = .false.
140	<	logical :: is_GayBerne      = .false.
141	<	logical :: is_EAM           = .false.
142	<	logical :: is_Shape         = .false.
143	<	logical :: is_FLARB         = .false.
144	<	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 )
151	<
152	<	real(kind=dp) :: this_rlist
153	<
154	<	rlist = this_rlist
155	<	rlistsq = rlist * rlist
156	<
157	<	haveRlist = .true.
158	<
159	<	end subroutine setRlistDF
160	<
161	<	subroutine createPropertyMap(status)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
163	–	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)
186	<	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
246	<
203	<	call getElementProperty(atypes, i, "is_StickyPower", thisProperty)
204	<	PropertyMap(i)%is_StickyPower = 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_StickyPower = SimUsesStickyPower()
231	<	SIM_uses_GayBerne = SimUsesGayBerne()
232	<	SIM_uses_EAM = SimUsesEAM()
233	<	SIM_uses_Shapes = SimUsesShapes()
234	<	SIM_uses_FLARB = SimUsesFLARB()
235	<	SIM_uses_RF = SimUsesRF()
236	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
237	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
238	<	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 :: GtypeFound
285
286	<	haveSIMvariables = .true.
286	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
287	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
288	>	integer :: nGroupsInRow
289	>	integer :: nGroupsInCol
290	>	integer :: nGroupTypesRow,nGroupTypesCol
291	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
292	>	real(kind=dp) :: biggestAtypeCutoff
293
294	<	return
295	<	end subroutine setSimVariables
294	>	if (.not. haveInteractionHash) then
295	>	call createInteractionHash()
296	>	endif
297	>	#ifdef IS_MPI
298	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
299	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
300	>	#endif
301	>	nAtypes = getSize(atypes)
302	>	! Set all of the initial cutoffs to zero.
303	>	atypeMaxCutoff = 0.0_dp
304	>	do i = 1, nAtypes
305	>	if (SimHasAtype(i)) then
306	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
307	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
308	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
309	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
310	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
311	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
312	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
313	>
314	>
315	>	if (haveDefaultCutoffs) then
316	>	atypeMaxCutoff(i) = defaultRcut
317	>	else
318	>	if (i_is_LJ) then
319	>	thisRcut = getSigma(i) * 2.5_dp
320	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	>	endif
322	>	if (i_is_Elect) then
323	>	thisRcut = defaultRcut
324	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	>	endif
326	>	if (i_is_Sticky) then
327	>	thisRcut = getStickyCut(i)
328	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	>	endif
330	>	if (i_is_StickyP) then
331	>	thisRcut = getStickyPowerCut(i)
332	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	>	endif
334	>	if (i_is_GB) then
335	>	thisRcut = getGayBerneCut(i)
336	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	>	endif
338	>	if (i_is_EAM) then
339	>	thisRcut = getEAMCut(i)
340	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
341	>	endif
342	>	if (i_is_Shape) then
343	>	thisRcut = getShapeCut(i)
344	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
345	>	endif
346	>	endif
347	>
348	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
349	>	biggestAtypeCutoff = atypeMaxCutoff(i)
350	>	endif
351
352	+	endif
353	+	enddo
354	+
355	+	istart = 1
356	+	jstart = 1
357	+	#ifdef IS_MPI
358	+	iend = nGroupsInRow
359	+	jend = nGroupsInCol
360	+	#else
361	+	iend = nGroups
362	+	jend = nGroups
363	+	#endif
364	+
365	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
366	+	if(.not.allocated(groupToGtypeRow)) then
367	+	!  allocate(groupToGtype(iend))
368	+	allocate(groupToGtypeRow(iend))
369	+	else
370	+	deallocate(groupToGtypeRow)
371	+	allocate(groupToGtypeRow(iend))
372	+	endif
373	+	if(.not.allocated(groupMaxCutoffRow)) then
374	+	allocate(groupMaxCutoffRow(iend))
375	+	else
376	+	deallocate(groupMaxCutoffRow)
377	+	allocate(groupMaxCutoffRow(iend))
378	+	end if
379	+
380	+	if(.not.allocated(gtypeMaxCutoffRow)) then
381	+	allocate(gtypeMaxCutoffRow(iend))
382	+	else
383	+	deallocate(gtypeMaxCutoffRow)
384	+	allocate(gtypeMaxCutoffRow(iend))
385	+	endif
386	+
387	+
388	+	#ifdef IS_MPI
389	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
390	+	if(.not.associated(groupToGtypeCol)) then
391	+	allocate(groupToGtypeCol(jend))
392	+	else
393	+	deallocate(groupToGtypeCol)
394	+	allocate(groupToGtypeCol(jend))
395	+	end if
396	+
397	+	if(.not.associated(groupToGtypeCol)) then
398	+	allocate(groupToGtypeCol(jend))
399	+	else
400	+	deallocate(groupToGtypeCol)
401	+	allocate(groupToGtypeCol(jend))
402	+	end if
403	+	if(.not.associated(gtypeMaxCutoffCol)) then
404	+	allocate(gtypeMaxCutoffCol(jend))
405	+	else
406	+	deallocate(gtypeMaxCutoffCol)
407	+	allocate(gtypeMaxCutoffCol(jend))
408	+	end if
409	+
410	+	groupMaxCutoffCol = 0.0_dp
411	+	gtypeMaxCutoffCol = 0.0_dp
412	+
413	+	#endif
414	+	groupMaxCutoffRow = 0.0_dp
415	+	gtypeMaxCutoffRow = 0.0_dp
416	+
417	+
418	+	!! first we do a single loop over the cutoff groups to find the
419	+	!! largest cutoff for any atypes present in this group.  We also
420	+	!! create gtypes at this point.
421	+
422	+	tol = 1.0d-6
423	+	nGroupTypesRow = 0
424	+
425	+	do i = istart, iend
426	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
427	+	groupMaxCutoffRow(i) = 0.0_dp
428	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
429	+	atom1 = groupListRow(ia)
430	+	#ifdef IS_MPI
431	+	me_i = atid_row(atom1)
432	+	#else
433	+	me_i = atid(atom1)
434	+	#endif
435	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
436	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
437	+	endif
438	+	enddo
439	+
440	+	if (nGroupTypesRow.eq.0) then
441	+	nGroupTypesRow = nGroupTypesRow + 1
442	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
443	+	groupToGtypeRow(i) = nGroupTypesRow
444	+	else
445	+	GtypeFound = .false.
446	+	do g = 1, nGroupTypesRow
447	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
448	+	groupToGtypeRow(i) = g
449	+	GtypeFound = .true.
450	+	endif
451	+	enddo
452	+	if (.not.GtypeFound) then
453	+	nGroupTypesRow = nGroupTypesRow + 1
454	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
455	+	groupToGtypeRow(i) = nGroupTypesRow
456	+	endif
457	+	endif
458	+	enddo
459	+
460	+	#ifdef IS_MPI
461	+	do j = jstart, jend
462	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
463	+	groupMaxCutoffCol(j) = 0.0_dp
464	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
465	+	atom1 = groupListCol(ja)
466	+
467	+	me_j = atid_col(atom1)
468	+
469	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
470	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
471	+	endif
472	+	enddo
473	+
474	+	if (nGroupTypesCol.eq.0) then
475	+	nGroupTypesCol = nGroupTypesCol + 1
476	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
477	+	groupToGtypeCol(j) = nGroupTypesCol
478	+	else
479	+	GtypeFound = .false.
480	+	do g = 1, nGroupTypesCol
481	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
482	+	groupToGtypeCol(j) = g
483	+	GtypeFound = .true.
484	+	endif
485	+	enddo
486	+	if (.not.GtypeFound) then
487	+	nGroupTypesCol = nGroupTypesCol + 1
488	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
489	+	groupToGtypeCol(j) = nGroupTypesCol
490	+	endif
491	+	endif
492	+	enddo
493	+
494	+	#else
495	+	! Set pointers to information we just found
496	+	nGroupTypesCol = nGroupTypesRow
497	+	groupToGtypeCol => groupToGtypeRow
498	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
499	+	groupMaxCutoffCol => groupMaxCutoffRow
500	+	#endif
501	+
502	+	!! allocate the gtypeCutoffMap here.
503	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
504	+	!! then we do a double loop over all the group TYPES to find the cutoff
505	+	!! map between groups of two types
506	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
507	+
508	+	do i = 1, nGroupTypesRow
509	+	do j = 1, nGroupTypesCol
510	+
511	+	select case(cutoffPolicy)
512	+	case(TRADITIONAL_CUTOFF_POLICY)
513	+	thisRcut = tradRcut
514	+	case(MIX_CUTOFF_POLICY)
515	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
516	+	case(MAX_CUTOFF_POLICY)
517	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
518	+	case default
519	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
520	+	return
521	+	end select
522	+	gtypeCutoffMap(i,j)%rcut = thisRcut
523	+
524	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
525	+
526	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
527	+
528	+	if (.not.haveSkinThickness) then
529	+	skinThickness = 1.0_dp
530	+	endif
531	+
532	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
533	+
534	+	! sanity check
535	+
536	+	if (haveDefaultCutoffs) then
537	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
538	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
539	+	endif
540	+	endif
541	+	enddo
542	+	enddo
543	+
544	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
545	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
546	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
547	+	#ifdef IS_MPI
548	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
549	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
550	+	#endif
551	+	groupMaxCutoffCol => null()
552	+	gtypeMaxCutoffCol => null()
553	+
554	+	haveGtypeCutoffMap = .true.
555	+	end subroutine createGtypeCutoffMap
556	+
557	+	subroutine setCutoffs(defRcut, defRsw)
558	+
559	+	real(kind=dp),intent(in) :: defRcut, defRsw
560	+	character(len = statusMsgSize) :: errMsg
561	+	integer :: localError
562	+
563	+	defaultRcut = defRcut
564	+	defaultRsw = defRsw
565	+
566	+	defaultDoShift = .false.
567	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
568	+
569	+	write(errMsg, *) &
570	+	'cutoffRadius and switchingRadius are set to the same', newline &
571	+	// tab, 'value.  OOPSE will use shifted ', newline &
572	+	// tab, 'potentials instead of switching functions.'
573	+
574	+	call handleInfo("setCutoffs", errMsg)
575	+
576	+	defaultDoShift = .true.
577	+
578	+	endif
579	+
580	+	localError = 0
581	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
582	+	call setCutoffEAM( defaultRcut, localError)
583	+	if (localError /= 0) then
584	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
585	+	call handleError("setCutoffs", errMsg)
586	+	end if
587	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
588	+
589	+	haveDefaultCutoffs = .true.
590	+	end subroutine setCutoffs
591	+
592	+	subroutine cWasLame()
593	+
594	+	VisitCutoffsAfterComputing = .true.
595	+	return
596	+
597	+	end subroutine cWasLame
598	+
599	+	subroutine setCutoffPolicy(cutPolicy)
600	+
601	+	integer, intent(in) :: cutPolicy
602	+
603	+	cutoffPolicy = cutPolicy
604	+	haveCutoffPolicy = .true.
605	+	write(*,*) 'have cutoffPolicy in F = ', cutPolicy
606	+
607	+	call createGtypeCutoffMap()
608	+
609	+	end subroutine setCutoffPolicy
610	+
611	+	subroutine setElectrostaticMethod( thisESM )
612	+
613	+	integer, intent(in) :: thisESM
614	+
615	+	electrostaticSummationMethod = thisESM
616	+	haveElectrostaticSummationMethod = .true.
617	+
618	+	end subroutine setElectrostaticMethod
619	+
620	+	subroutine setSkinThickness( thisSkin )
621	+
622	+	real(kind=dp), intent(in) :: thisSkin
623	+
624	+	skinThickness = thisSkin
625	+	haveSkinThickness = .true.
626	+
627	+	call createGtypeCutoffMap()
628	+
629	+	end subroutine setSkinThickness
630	+
631	+	subroutine setSimVariables()
632	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
633	+	SIM_uses_EAM = SimUsesEAM()
634	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
635	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
636	+	SIM_uses_PBC = SimUsesPBC()
637	+
638	+	haveSIMvariables = .true.
639	+
640	+	return
641	+	end subroutine setSimVariables
642	+
643		subroutine doReadyCheck(error)
644		integer, intent(out) :: error
645
#	Line 249 | Line 647 | contains
647
648		error = 0
649
650	<	if (.not. havePropertyMap) then
650	>	if (.not. haveInteractionHash) then
651	>	call createInteractionHash()
652	>	endif
653
654	<	myStatus = 0
654	>	if (.not. haveGtypeCutoffMap) then
655	>	call createGtypeCutoffMap()
656	>	endif
657
256	–	call createPropertyMap(myStatus)
658
659	<	if (myStatus .ne. 0) then
660	<	write(default_error, *) 'createPropertyMap failed in doForces!'
260	<	error = -1
261	<	return
262	<	endif
659	>	if (VisitCutoffsAfterComputing) then
660	>	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
661		endif
662
663	+
664		if (.not. haveSIMvariables) then
665		call setSimVariables()
666		endif
667
668	<	if (.not. haveRlist) then
669	<	write(default_error, *) 'rList has not been set in doForces!'
670	<	error = -1
671	<	return
672	<	endif
668	>	!  if (.not. haveRlist) then
669	>	!     write(default_error, *) 'rList has not been set in doForces!'
670	>	!     error = -1
671	>	!     return
672	>	!  endif
673
674		if (.not. haveNeighborList) then
675		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 295 | Line 694 | contains
694		end subroutine doReadyCheck
695
696
697	<	subroutine init_FF(use_RF_c, thisStat)
697	>	subroutine init_FF(thisStat)
698
300	–	logical, intent(in) :: use_RF_c
301	–
699		integer, intent(out) :: thisStat
700		integer :: my_status, nMatches
701		integer, pointer :: MatchList(:) => null()
305	–	real(kind=dp) :: rcut, rrf, rt, dielect
702
703		!! assume things are copacetic, unless they aren't
704		thisStat = 0
705
310	–	!! Fortran's version of a cast:
311	–	FF_uses_RF = use_RF_c
312	–
706		!! init_FF is called *after* all of the atom types have been
707		!! defined in atype_module using the new_atype subroutine.
708		!!
#	Line 317 | Line 710 | contains
710		!! interactions are used by the force field.
711
712		FF_uses_DirectionalAtoms = .false.
320	–	FF_uses_LennardJones = .false.
321	–	FF_uses_Electrostatics = .false.
322	–	FF_uses_Charges = .false.
713		FF_uses_Dipoles = .false.
324	–	FF_uses_Sticky = .false.
325	–	FF_uses_StickyPower = .false.
714		FF_uses_GayBerne = .false.
715		FF_uses_EAM = .false.
328	–	FF_uses_Shapes = .false.
329	–	FF_uses_FLARB = .false.
716
717		call getMatchingElementList(atypes, "is_Directional", .true., &
718		nMatches, MatchList)
719		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
334	–
335	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
336	–	nMatches, MatchList)
337	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
720
339	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
340	–	nMatches, MatchList)
341	–	if (nMatches .gt. 0) then
342	–	FF_uses_Electrostatics = .true.
343	–	endif
344	–
345	–	call getMatchingElementList(atypes, "is_Charge", .true., &
346	–	nMatches, MatchList)
347	–	if (nMatches .gt. 0) then
348	–	FF_uses_Charges = .true.
349	–	FF_uses_Electrostatics = .true.
350	–	endif
351	–
721		call getMatchingElementList(atypes, "is_Dipole", .true., &
722		nMatches, MatchList)
723	<	if (nMatches .gt. 0) then
355	<	FF_uses_Dipoles = .true.
356	<	FF_uses_Electrostatics = .true.
357	<	FF_uses_DirectionalAtoms = .true.
358	<	endif
359	<
360	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
361	<	nMatches, MatchList)
362	<	if (nMatches .gt. 0) then
363	<	FF_uses_Quadrupoles = .true.
364	<	FF_uses_Electrostatics = .true.
365	<	FF_uses_DirectionalAtoms = .true.
366	<	endif
367	<
368	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
369	<	MatchList)
370	<	if (nMatches .gt. 0) then
371	<	FF_uses_Sticky = .true.
372	<	FF_uses_DirectionalAtoms = .true.
373	<	endif
374	<
375	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
376	<	MatchList)
377	<	if (nMatches .gt. 0) then
378	<	FF_uses_StickyPower = .true.
379	<	FF_uses_DirectionalAtoms = .true.
380	<	endif
723	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
724
725		call getMatchingElementList(atypes, "is_GayBerne", .true., &
726		nMatches, MatchList)
727	<	if (nMatches .gt. 0) then
385	<	FF_uses_GayBerne = .true.
386	<	FF_uses_DirectionalAtoms = .true.
387	<	endif
727	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
728
729		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
730		if (nMatches .gt. 0) FF_uses_EAM = .true.
731
392	–	call getMatchingElementList(atypes, "is_Shape", .true., &
393	–	nMatches, MatchList)
394	–	if (nMatches .gt. 0) then
395	–	FF_uses_Shapes = .true.
396	–	FF_uses_DirectionalAtoms = .true.
397	–	endif
732
399	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
400	–	nMatches, MatchList)
401	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
402	–
403	–	!! Assume sanity (for the sake of argument)
733		haveSaneForceField = .true.
734
406	–	!! check to make sure the FF_uses_RF setting makes sense
407	–
408	–	if (FF_uses_dipoles) then
409	–	if (FF_uses_RF) then
410	–	dielect = getDielect()
411	–	call initialize_rf(dielect)
412	–	endif
413	–	else
414	–	if (FF_uses_RF) then
415	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
416	–	thisStat = -1
417	–	haveSaneForceField = .false.
418	–	return
419	–	endif
420	–	endif
421	–
422	–	!sticky module does not contain check_sticky_FF anymore
423	–	!if (FF_uses_sticky) then
424	–	!   call check_sticky_FF(my_status)
425	–	!   if (my_status /= 0) then
426	–	!      thisStat = -1
427	–	!      haveSaneForceField = .false.
428	–	!      return
429	–	!   end if
430	–	!endif
431	–
735		if (FF_uses_EAM) then
736		call init_EAM_FF(my_status)
737		if (my_status /= 0) then
#	Line 439 | Line 742 | contains
742		end if
743		endif
744
442	–	if (FF_uses_GayBerne) then
443	–	call check_gb_pair_FF(my_status)
444	–	if (my_status .ne. 0) then
445	–	thisStat = -1
446	–	haveSaneForceField = .false.
447	–	return
448	–	endif
449	–	endif
450	–
451	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
452	–	endif
453	–
745		if (.not. haveNeighborList) then
746		!! Create neighbor lists
747		call expandNeighborList(nLocal, my_status)
#	Line 484 | Line 775 | contains
775
776		!! Stress Tensor
777		real( kind = dp), dimension(9) :: tau
778	<	real ( kind = dp ) :: pot
778	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
779		logical ( kind = 2) :: do_pot_c, do_stress_c
780		logical :: do_pot
781		logical :: do_stress
782		logical :: in_switching_region
783		#ifdef IS_MPI
784	<	real( kind = DP ) :: pot_local
784	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
785		integer :: nAtomsInRow
786		integer :: nAtomsInCol
787		integer :: nprocs
#	Line 505 | Line 796 | contains
796		integer :: nlist
797		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
798		real( kind = DP ) :: sw, dswdr, swderiv, mf
799	+	real( kind = DP ) :: rVal
800		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
801		real(kind=dp) :: rfpot, mu_i, virial
802	+	real(kind=dp):: rCut
803		integer :: me_i, me_j, n_in_i, n_in_j
804		logical :: is_dp_i
805		integer :: neighborListSize
#	Line 514 | Line 807 | contains
807		integer :: localError
808		integer :: propPack_i, propPack_j
809		integer :: loopStart, loopEnd, loop
810	+	integer :: iHash
811	+	integer :: i1
812	+
813
518	–	real(kind=dp) :: listSkin = 1.0
519	–
814		!! initialize local variables
815
816		#ifdef IS_MPI
#	Line 579 | Line 873 | contains
873		! (but only on the first time through):
874		if (loop .eq. loopStart) then
875		#ifdef IS_MPI
876	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
876	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
877		update_nlist)
878		#else
879	<	call checkNeighborList(nGroups, q_group, listSkin, &
879	>	call checkNeighborList(nGroups, q_group, skinThickness, &
880		update_nlist)
881		#endif
882		endif
#	Line 633 | Line 927 | contains
927		endif
928
929		#ifdef IS_MPI
930	+	me_j = atid_col(j)
931		call get_interatomic_vector(q_group_Row(:,i), &
932		q_group_Col(:,j), d_grp, rgrpsq)
933		#else
934	+	me_j = atid(j)
935		call get_interatomic_vector(q_group(:,i), &
936		q_group(:,j), d_grp, rgrpsq)
937	<	#endif
937	>	#endif
938
939	<	if (rgrpsq < rlistsq) then
939	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
940		if (update_nlist) then
941		nlist = nlist + 1
942
#	Line 660 | Line 956 | contains
956
957		list(nlist) = j
958		endif
959	+
960
961	<	if (loop .eq. PAIR_LOOP) then
962	<	vij = 0.0d0
666	<	fij(1:3) = 0.0d0
667	<	endif
961	>
962	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
963
964	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
965	<	in_switching_region)
966	<
967	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
968	<
969	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
970	<
971	<	atom1 = groupListRow(ia)
972	<
973	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
974	<
975	<	atom2 = groupListCol(jb)
976	<
977	<	if (skipThisPair(atom1, atom2)) cycle inner
978	<
979	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
980	<	d_atm(1:3) = d_grp(1:3)
981	<	ratmsq = rgrpsq
982	<	else
983	<	#ifdef IS_MPI
984	<	call get_interatomic_vector(q_Row(:,atom1), &
985	<	q_Col(:,atom2), d_atm, ratmsq)
986	<	#else
987	<	call get_interatomic_vector(q(:,atom1), &
988	<	q(:,atom2), d_atm, ratmsq)
989	<	#endif
990	<	endif
991	<
697	<	if (loop .eq. PREPAIR_LOOP) then
698	<	#ifdef IS_MPI
699	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
700	<	rgrpsq, d_grp, do_pot, do_stress, &
701	<	eFrame, A, f, t, pot_local)
702	<	#else
703	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
704	<	rgrpsq, d_grp, do_pot, do_stress, &
705	<	eFrame, A, f, t, pot)
706	<	#endif
707	<	else
708	<	#ifdef IS_MPI
709	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
710	<	do_pot, &
711	<	eFrame, A, f, t, pot_local, vpair, fpair)
964	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
965	>	if (loop .eq. PAIR_LOOP) then
966	>	vij = 0.0d0
967	>	fij(1:3) = 0.0d0
968	>	endif
969	>
970	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
971	>	group_switch, in_switching_region)
972	>
973	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
974	>
975	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
976	>
977	>	atom1 = groupListRow(ia)
978	>
979	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
980	>
981	>	atom2 = groupListCol(jb)
982	>
983	>	if (skipThisPair(atom1, atom2))  cycle inner
984	>
985	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
986	>	d_atm(1:3) = d_grp(1:3)
987	>	ratmsq = rgrpsq
988	>	else
989	>	#ifdef IS_MPI
990	>	call get_interatomic_vector(q_Row(:,atom1), &
991	>	q_Col(:,atom2), d_atm, ratmsq)
992		#else
993	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
994	<	do_pot,  &
715	<	eFrame, A, f, t, pot, vpair, fpair)
993	>	call get_interatomic_vector(q(:,atom1), &
994	>	q(:,atom2), d_atm, ratmsq)
995		#endif
996	+	endif
997	+
998	+	if (loop .eq. PREPAIR_LOOP) then
999	+	#ifdef IS_MPI
1000	+	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1001	+	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1002	+	eFrame, A, f, t, pot_local)
1003	+	#else
1004	+	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1005	+	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1006	+	eFrame, A, f, t, pot)
1007	+	#endif
1008	+	else
1009	+	#ifdef IS_MPI
1010	+	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1011	+	do_pot, eFrame, A, f, t, pot_local, vpair, &
1012	+	fpair, d_grp, rgrp, rCut)
1013	+	#else
1014	+	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1015	+	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1016	+	d_grp, rgrp, rCut)
1017	+	#endif
1018	+	vij = vij + vpair
1019	+	fij(1:3) = fij(1:3) + fpair(1:3)
1020	+	endif
1021	+	enddo inner
1022	+	enddo
1023
1024	<	vij = vij + vpair
1025	<	fij(1:3) = fij(1:3) + fpair(1:3)
1026	<	endif
1027	<	enddo inner
1028	<	enddo
1029	<
1030	<	if (loop .eq. PAIR_LOOP) then
1031	<	if (in_switching_region) then
1032	<	swderiv = vij*dswdr/rgrp
1033	<	fij(1) = fij(1) + swderiv*d_grp(1)
728	<	fij(2) = fij(2) + swderiv*d_grp(2)
729	<	fij(3) = fij(3) + swderiv*d_grp(3)
730	<
731	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
732	<	atom1=groupListRow(ia)
733	<	mf = mfactRow(atom1)
1024	>	if (loop .eq. PAIR_LOOP) then
1025	>	if (in_switching_region) then
1026	>	swderiv = vij*dswdr/rgrp
1027	>	fij(1) = fij(1) + swderiv*d_grp(1)
1028	>	fij(2) = fij(2) + swderiv*d_grp(2)
1029	>	fij(3) = fij(3) + swderiv*d_grp(3)
1030	>
1031	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1032	>	atom1=groupListRow(ia)
1033	>	mf = mfactRow(atom1)
1034		#ifdef IS_MPI
1035	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1036	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1037	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1035	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1036	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1037	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1038		#else
1039	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1040	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1041	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1039	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1040	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1041	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1042		#endif
1043	<	enddo
1044	<
1045	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1046	<	atom2=groupListCol(jb)
1047	<	mf = mfactCol(atom2)
1043	>	enddo
1044	>
1045	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1046	>	atom2=groupListCol(jb)
1047	>	mf = mfactCol(atom2)
1048		#ifdef IS_MPI
1049	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1050	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1051	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1049	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1050	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1051	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1052		#else
1053	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1054	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1055	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1053	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1054	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1055	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1056		#endif
1057	<	enddo
1058	<	endif
1057	>	enddo
1058	>	endif
1059
1060	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1060	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1061	>	endif
1062		endif
1063	<	end if
1063	>	endif
1064		enddo
1065	+
1066		enddo outer
1067
1068		if (update_nlist) then
#	Line 820 | Line 1122 | contains
1122
1123		if (do_pot) then
1124		! scatter/gather pot_row into the members of my column
1125	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1126	<
1125	>	do i = 1,LR_POT_TYPES
1126	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1127	>	end do
1128		! scatter/gather pot_local into all other procs
1129		! add resultant to get total pot
1130		do i = 1, nlocal
1131	<	pot_local = pot_local + pot_Temp(i)
1131	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1132	>	+ pot_Temp(1:LR_POT_TYPES,i)
1133		enddo
1134
1135		pot_Temp = 0.0_DP
1136	<
1137	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1136	>	do i = 1,LR_POT_TYPES
1137	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1138	>	end do
1139		do i = 1, nlocal
1140	<	pot_local = pot_local + pot_Temp(i)
1140	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1141	>	+ pot_Temp(1:LR_POT_TYPES,i)
1142		enddo
1143
1144		endif
1145		#endif
1146
1147	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1148	<
1149	<	if (FF_uses_RF .and. SIM_uses_RF) then
1147	>	if (SIM_requires_postpair_calc) then
1148	>	do i = 1, nlocal
1149	>
1150	>	! we loop only over the local atoms, so we don't need row and column
1151	>	! lookups for the types
1152	>
1153	>	me_i = atid(i)
1154	>
1155	>	! is the atom electrostatic?  See if it would have an
1156	>	! electrostatic interaction with itself
1157	>	iHash = InteractionHash(me_i,me_i)
1158
1159	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1160		#ifdef IS_MPI
1161	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1162	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
848	<	do i = 1,nlocal
849	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
850	<	end do
851	<	#endif
852	<
853	<	do i = 1, nLocal
854	<
855	<	rfpot = 0.0_DP
856	<	#ifdef IS_MPI
857	<	me_i = atid_row(i)
1161	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1162	>	t, do_pot)
1163		#else
1164	<	me_i = atid(i)
1164	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1165	>	t, do_pot)
1166		#endif
1167	<
1168	<	if (PropertyMap(me_i)%is_Dipole) then
1169	<
1170	<	mu_i = getDipoleMoment(me_i)
1171	<
1172	<	!! The reaction field needs to include a self contribution
1173	<	!! to the field:
1174	<	call accumulate_self_rf(i, mu_i, eFrame)
1175	<	!! Get the reaction field contribution to the
1176	<	!! potential and torques:
1177	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1167	>	endif
1168	>
1169	>
1170	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1171	>
1172	>	! loop over the excludes to accumulate RF stuff we've
1173	>	! left out of the normal pair loop
1174	>
1175	>	do i1 = 1, nSkipsForAtom(i)
1176	>	j = skipsForAtom(i, i1)
1177	>
1178	>	! prevent overcounting of the skips
1179	>	if (i.lt.j) then
1180	>	call get_interatomic_vector(q(:,i), &
1181	>	q(:,j), d_atm, ratmsq)
1182	>	rVal = dsqrt(ratmsq)
1183	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1184	>	in_switching_region)
1185		#ifdef IS_MPI
1186	<	pot_local = pot_local + rfpot
1186	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1187	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1188		#else
1189	<	pot = pot + rfpot
1190	<
1189	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1190	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1191		#endif
1192	<	endif
1193	<	enddo
1194	<	endif
1192	>	endif
1193	>	enddo
1194	>	endif
1195	>	enddo
1196		endif
1197	<
883	<
1197	>
1198		#ifdef IS_MPI
1199	<
1199	>
1200		if (do_pot) then
1201	<	pot = pot + pot_local
1202	<	!! we assume the c code will do the allreduce to get the total potential
889	<	!! we could do it right here if we needed to...
1201	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1202	>	mpi_comm_world,mpi_err)
1203		endif
1204	<
1204	>
1205		if (do_stress) then
1206		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1207		mpi_comm_world,mpi_err)
1208		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1209		mpi_comm_world,mpi_err)
1210		endif
1211	<
1211	>
1212		#else
1213	<
1213	>
1214		if (do_stress) then
1215		tau = tau_Temp
1216		virial = virial_Temp
1217		endif
1218	<
1218	>
1219		#endif
1220	<
1220	>
1221		end subroutine do_force_loop
1222
1223		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1224	<	eFrame, A, f, t, pot, vpair, fpair)
1224	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1225
1226	<	real( kind = dp ) :: pot, vpair, sw
1226	>	real( kind = dp ) :: vpair, sw
1227	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1228		real( kind = dp ), dimension(3) :: fpair
1229		real( kind = dp ), dimension(nLocal)   :: mfact
1230		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 921 | Line 1235 | contains
1235		logical, intent(inout) :: do_pot
1236		integer, intent(in) :: i, j
1237		real ( kind = dp ), intent(inout) :: rijsq
1238	<	real ( kind = dp )                :: r
1238	>	real ( kind = dp ), intent(inout) :: r_grp
1239		real ( kind = dp ), intent(inout) :: d(3)
1240	<	real ( kind = dp ) :: ebalance
1240	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1241	>	real ( kind = dp ), intent(inout) :: rCut
1242	>	real ( kind = dp ) :: r
1243		integer :: me_i, me_j
1244
1245	+	integer :: iHash
1246	+
1247		r = sqrt(rijsq)
1248		vpair = 0.0d0
1249		fpair(1:3) = 0.0d0
#	Line 938 | Line 1256 | contains
1256		me_j = atid(j)
1257		#endif
1258
1259	<	!    write(*,*) i, j, me_i, me_j
1260	<
1261	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1262	<
1263	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
946	<	PropertyMap(me_j)%is_LennardJones ) then
947	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
948	<	endif
949	<
1259	>	iHash = InteractionHash(me_i, me_j)
1260	>
1261	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1262	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1263	>	pot(VDW_POT), f, do_pot)
1264		endif
1265	<
1266	<	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1267	<
1268	<	if (PropertyMap(me_i)%is_Electrostatic .and. &
955	<	PropertyMap(me_j)%is_Electrostatic) then
956	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
957	<	pot, eFrame, f, t, do_pot)
958	<	endif
959	<
960	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
961	<	if ( PropertyMap(me_i)%is_Dipole .and. &
962	<	PropertyMap(me_j)%is_Dipole) then
963	<	if (FF_uses_RF .and. SIM_uses_RF) then
964	<	call accumulate_rf(i, j, r, eFrame, sw)
965	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
966	<	endif
967	<	endif
968	<	endif
1265	>
1266	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1267	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1268	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1269		endif
1270	<
1271	<
1272	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1273	<
974	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
975	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
976	<	pot, A, f, t, do_pot)
977	<	endif
978	<
1270	>
1271	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1272	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1273	>	pot(HB_POT), A, f, t, do_pot)
1274		endif
1275	<
1276	<	if (FF_uses_StickyPower .and. SIM_uses_stickypower) then
1277	<	if ( PropertyMap(me_i)%is_StickyPower .and. &
1278	<	PropertyMap(me_j)%is_StickyPower) then
984	<	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
985	<	pot, A, f, t, do_pot)
986	<	endif
1275	>
1276	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1277	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1278	>	pot(HB_POT), A, f, t, do_pot)
1279		endif
1280
1281	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1282	<
1283	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
992	<	PropertyMap(me_j)%is_GayBerne) then
993	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
994	<	pot, A, f, t, do_pot)
995	<	endif
996	<
1281	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1282	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1283	>	pot(VDW_POT), A, f, t, do_pot)
1284		endif
1285	<
1286	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1287	<
1288	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
1002	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1003	<	do_pot)
1004	<	endif
1005	<
1285	>
1286	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1287	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1288	>	pot(VDW_POT), A, f, t, do_pot)
1289		endif
1290	+
1291	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1292	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1293	+	pot(METALLIC_POT), f, do_pot)
1294	+	endif
1295	+
1296	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1297	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1298	+	pot(VDW_POT), A, f, t, do_pot)
1299	+	endif
1300	+
1301	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1302	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1303	+	pot(VDW_POT), A, f, t, do_pot)
1304	+	endif
1305
1306	<
1307	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1308	<
1011	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1012	<	if ( PropertyMap(me_i)%is_Shape .and. &
1013	<	PropertyMap(me_j)%is_Shape ) then
1014	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1015	<	pot, A, f, t, do_pot)
1016	<	endif
1017	<	if ( (PropertyMap(me_i)%is_Shape .and. &
1018	<	PropertyMap(me_j)%is_LennardJones) .or. &
1019	<	(PropertyMap(me_i)%is_LennardJones .and. &
1020	<	PropertyMap(me_j)%is_Shape) ) then
1021	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1022	<	pot, A, f, t, do_pot)
1023	<	endif
1306	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1307	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1308	>	pot(METALLIC_POT), f, do_pot)
1309		endif
1310
1311	+
1312	+
1313		end subroutine do_pair
1314
1315	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1315	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1316		do_pot, do_stress, eFrame, A, f, t, pot)
1317
1318	<	real( kind = dp ) :: pot, sw
1318	>	real( kind = dp ) :: sw
1319	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1320		real( kind = dp ), dimension(9,nLocal) :: eFrame
1321		real (kind=dp), dimension(9,nLocal) :: A
1322		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1036 | Line 1324 | contains
1324
1325		logical, intent(inout) :: do_pot, do_stress
1326		integer, intent(in) :: i, j
1327	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1327	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1328		real ( kind = dp )                :: r, rc
1329		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1330
1331	<	logical :: is_EAM_i, is_EAM_j
1331	>	integer :: me_i, me_j, iHash
1332
1045	–	integer :: me_i, me_j
1046	–
1047	–
1333		r = sqrt(rijsq)
1049	–	if (SIM_uses_molecular_cutoffs) then
1050	–	rc = sqrt(rcijsq)
1051	–	else
1052	–	rc = r
1053	–	endif
1334
1055	–
1335		#ifdef IS_MPI
1336		me_i = atid_row(i)
1337		me_j = atid_col(j)
#	Line 1061 | Line 1340 | contains
1340		me_j = atid(j)
1341		#endif
1342
1343	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1343	>	iHash = InteractionHash(me_i, me_j)
1344
1345	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1346	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1068	<
1345	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1346	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1347		endif
1348
1349	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1350	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1351	+	endif
1352	+
1353		end subroutine do_prepair
1354
1355
1356		subroutine do_preforce(nlocal,pot)
1357		integer :: nlocal
1358	<	real( kind = dp ) :: pot
1358	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1359
1360		if (FF_uses_EAM .and. SIM_uses_EAM) then
1361	<	call calc_EAM_preforce_Frho(nlocal,pot)
1361	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1362		endif
1363	+	if (FF_uses_SC .and. SIM_uses_SC) then
1364	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1365	+	endif
1366
1367
1368		end subroutine do_preforce
#	Line 1162 | Line 1447 | contains
1447		pot_Col = 0.0_dp
1448		pot_Temp = 0.0_dp
1449
1165	–	rf_Row = 0.0_dp
1166	–	rf_Col = 0.0_dp
1167	–	rf_Temp = 0.0_dp
1168	–
1450		#endif
1451
1452		if (FF_uses_EAM .and. SIM_uses_EAM) then
1453		call clean_EAM()
1454		endif
1455
1175	–	rf = 0.0_dp
1456		tau_Temp = 0.0_dp
1457		virial_Temp = 0.0_dp
1458		end subroutine zero_work_arrays
#	Line 1261 | Line 1541 | contains
1541
1542		function FF_UsesDirectionalAtoms() result(doesit)
1543		logical :: doesit
1544	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1265	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1266	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1544	>	doesit = FF_uses_DirectionalAtoms
1545		end function FF_UsesDirectionalAtoms
1546
1547		function FF_RequiresPrepairCalc() result(doesit)
1548		logical :: doesit
1549	<	doesit = FF_uses_EAM
1549	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1550	>	.or. FF_uses_MEAM
1551		end function FF_RequiresPrepairCalc
1552
1274	–	function FF_RequiresPostpairCalc() result(doesit)
1275	–	logical :: doesit
1276	–	doesit = FF_uses_RF
1277	–	end function FF_RequiresPostpairCalc
1278	–
1553		#ifdef PROFILE
1554		function getforcetime() result(totalforcetime)
1555		real(kind=dp) :: totalforcetime

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