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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2268 by gezelter, Fri Jul 29 19:38:27 2005 UTC vs.
Revision 2432 by chuckv, Tue Nov 15 16:01:06 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.26 2005-07-29 19:38:27 gezelter Exp $, $Date: 2005-07-29 19:38:27 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $
48	>	!! @version $Id: doForces.F90,v 1.68 2005-11-15 16:01:06 chuckv Exp $, $Date: 2005-11-15 16:01:06 $, $Name: not supported by cvs2svn $, $Revision: 1.68 $
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.
86		logical, save :: haveSaneForceField = .false.
87	<	logical, save :: haveInteractionMap = .false.
87	>	logical, save :: haveInteractionHash = .false.
88	>	logical, save :: haveGtypeCutoffMap = .false.
89	>	logical, save :: haveDefaultCutoffs = .false.
90	>	logical, save :: haveRlist = .false.
91
92		logical, save :: FF_uses_DirectionalAtoms
88	–	logical, save :: FF_uses_LennardJones
89	–	logical, save :: FF_uses_Electrostatics
90	–	logical, save :: FF_uses_Charges
93		logical, save :: FF_uses_Dipoles
92	–	logical, save :: FF_uses_Quadrupoles
93	–	logical, save :: FF_uses_Sticky
94	–	logical, save :: FF_uses_StickyPower
94		logical, save :: FF_uses_GayBerne
95		logical, save :: FF_uses_EAM
96	<	logical, save :: FF_uses_Shapes
97	<	logical, save :: FF_uses_FLARB
98	<	logical, save :: FF_uses_RF
96	>	logical, save :: FF_uses_SC
97	>	logical, save :: FF_uses_MEAM
98	>
99
100		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
101		logical, save :: SIM_uses_EAM
102	<	logical, save :: SIM_uses_Shapes
103	<	logical, save :: SIM_uses_FLARB
113	<	logical, save :: SIM_uses_RF
102	>	logical, save :: SIM_uses_SC
103	>	logical, save :: SIM_uses_MEAM
104		logical, save :: SIM_requires_postpair_calc
105		logical, save :: SIM_requires_prepair_calc
106		logical, save :: SIM_uses_PBC
117	–	logical, save :: SIM_uses_molecular_cutoffs
107
108	<	!!!GO AWAY---------
120	<	!!!!!real(kind=dp), save :: rlist, rlistsq
108	>	integer, save :: electrostaticSummationMethod
109
110		public :: init_FF
111	+	public :: setDefaultCutoffs
112		public :: do_force_loop
113	<	!  public :: setRlistDF
114	<	!public :: addInteraction
115	<	!public :: setInteractionHash
116	<	!public :: getInteractionHash
117	<	public :: createInteractionMap
118	<	public :: createRcuts
113	>	public :: createInteractionHash
114	>	public :: createGtypeCutoffMap
115	>	public :: getStickyCut
116	>	public :: getStickyPowerCut
117	>	public :: getGayBerneCut
118	>	public :: getEAMCut
119	>	public :: getShapeCut
120
121		#ifdef PROFILE
122		public :: getforcetime
#	Line 134 | Line 124 | module doForces
124		real :: forceTimeInitial, forceTimeFinal
125		integer :: nLoops
126		#endif
137	–
138	–	type, public :: Interaction
139	–	integer :: InteractionHash
140	–	real(kind=dp) :: rCut = 0.0_dp
141	–	real(kind=dp) :: rCutSq = 0.0_dp
142	–	real(kind=dp) :: rListSq = 0.0_dp
143	–	end type Interaction
127
128	<	type(Interaction), dimension(:,:),allocatable :: InteractionMap
129	<
128	>	!! Variables for cutoff mapping and interaction mapping
129	>	! Bit hash to determine pair-pair interactions.
130	>	integer, dimension(:,:), allocatable :: InteractionHash
131	>	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
132	>	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
133	>	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
134
135	+	integer, dimension(:), allocatable, target :: groupToGtypeRow
136	+	integer, dimension(:), pointer :: groupToGtypeCol => null()
137	+
138	+	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
139	+	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
140	+	type ::gtypeCutoffs
141	+	real(kind=dp) :: rcut
142	+	real(kind=dp) :: rcutsq
143	+	real(kind=dp) :: rlistsq
144	+	end type gtypeCutoffs
145	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
146	+
147	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
148	+	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
149	+	real(kind=dp),save :: listSkin
150
151		contains
152
153	<
152	<	subroutine createInteractionMap(status)
153	>	subroutine createInteractionHash(status)
154		integer :: nAtypes
155		integer, intent(out) :: status
156		integer :: i
157		integer :: j
158	<	integer :: ihash
158	<	real(kind=dp) :: myRcut
158	>	integer :: iHash
159		!! Test Types
160		logical :: i_is_LJ
161		logical :: i_is_Elect
#	Line 164 | Line 164 | contains
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
#	Line 171 | Line 173 | contains
173		logical :: j_is_GB
174		logical :: j_is_EAM
175		logical :: j_is_Shape
176	<
176	>	logical :: j_is_SC
177	>	logical :: j_is_MEAM
178	>	real(kind=dp) :: myRcut
179	>
180	>
181		status = 0
182
183		if (.not. associated(atypes)) then
184	<	call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
184	>	call handleError("atype", "atypes was not present before call of createInteractionHash!")
185		status = -1
186		return
187		endif
#	Line 187 | Line 193 | contains
193		return
194		end if
195
196	<	if (.not. allocated(InteractionMap)) then
197	<	allocate(InteractionMap(nAtypes,nAtypes))
196	>	if (.not. allocated(InteractionHash)) then
197	>	allocate(InteractionHash(nAtypes,nAtypes))
198	>	else
199	>	deallocate(InteractionHash)
200	>	allocate(InteractionHash(nAtypes,nAtypes))
201		endif
202	+
203	+	if (.not. allocated(atypeMaxCutoff)) then
204	+	allocate(atypeMaxCutoff(nAtypes))
205	+	else
206	+	deallocate(atypeMaxCutoff)
207	+	allocate(atypeMaxCutoff(nAtypes))
208	+	endif
209
210		do i = 1, nAtypes
211		call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
#	Line 199 | Line 215 | contains
215		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
216		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
217		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
218	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
219	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
220
221		do j = i, nAtypes
222
#	Line 212 | Line 230 | contains
230		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
231		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
232		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
233	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
234	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
235
236		if (i_is_LJ .and. j_is_LJ) then
237		iHash = ior(iHash, LJ_PAIR)
#	Line 233 | Line 253 | contains
253		iHash = ior(iHash, EAM_PAIR)
254		endif
255
256	+	if (i_is_SC .and. j_is_SC) then
257	+	iHash = ior(iHash, SC_PAIR)
258	+	endif
259	+
260		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
261		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
262		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 242 | Line 266 | contains
266		if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
267
268
269	<	InteractionMap(i,j)%InteractionHash = iHash
270	<	InteractionMap(j,i)%InteractionHash = iHash
269	>	InteractionHash(i,j) = iHash
270	>	InteractionHash(j,i) = iHash
271
272		end do
273
274		end do
275
276	<	haveInteractionMap = .true.
277	<	end subroutine createInteractionMap
276	>	haveInteractionHash = .true.
277	>	end subroutine createInteractionHash
278
279	<	! Query each potential and return the cutoff for that potential. We
256	<	! build the neighbor list based on the largest cutoff value for that
257	<	! atype. Each potential can decide whether to calculate the force for
258	<	! that atype based upon it's own cutoff.
259	<
260	<	subroutine createRcuts(defaultRcut, defaultSkinThickness, stat)
279	>	subroutine createGtypeCutoffMap(stat)
280
281	<	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
282	<	integer :: iMap
283	<	integer :: map_i,map_j
284	<	real(kind=dp) :: thisRCut = 0.0_dp
285	<	real(kind=dp) :: actualCutoff = 0.0_dp
286	<	integer, intent(out) :: stat
287	<	integer :: nAtypes
288	<	integer :: myStatus
289	<
271	<	stat = 0
272	<	if (.not. haveInteractionMap) then
281	>	integer, intent(out), optional :: stat
282	>	logical :: i_is_LJ
283	>	logical :: i_is_Elect
284	>	logical :: i_is_Sticky
285	>	logical :: i_is_StickyP
286	>	logical :: i_is_GB
287	>	logical :: i_is_EAM
288	>	logical :: i_is_Shape
289	>	logical :: GtypeFound
290
291	<	call createInteractionMap(myStatus)
291	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
292	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
293	>	integer :: nGroupsInRow
294	>	integer :: nGroupsInCol
295	>	integer :: nGroupTypesRow,nGroupTypesCol
296	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
297	>	real(kind=dp) :: biggestAtypeCutoff
298
299	+	stat = 0
300	+	if (.not. haveInteractionHash) then
301	+	call createInteractionHash(myStatus)
302		if (myStatus .ne. 0) then
303	<	write(default_error, *) 'createInteractionMap failed in doForces!'
303	>	write(default_error, *) 'createInteractionHash failed in doForces!'
304		stat = -1
305		return
306		endif
307		endif
308	<
308	>	#ifdef IS_MPI
309	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
310	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
311	>	#endif
312		nAtypes = getSize(atypes)
313	<	!! If we pass a default rcut, set all atypes to that cutoff distance
314	<	if(present(defaultRList)) then
315	<	InteractionMap(:,:)%rCut = defaultRCut
316	<	InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
317	<	InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
318	<	haveRlist = .true.
319	<	return
320	<	end if
321	<
322	<	do map_i = 1,nAtypes
323	<	do map_j = map_i,nAtypes
295	<	iMap = InteractionMap(map_i, map_j)%InteractionHash
313	>	! Set all of the initial cutoffs to zero.
314	>	atypeMaxCutoff = 0.0_dp
315	>	do i = 1, nAtypes
316	>	if (SimHasAtype(i)) then
317	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
318	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
319	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
320	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
321	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
322	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
323	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
324
325	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
326	<	! thisRCut = getLJCutOff(map_i,map_j)
327	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
325	>
326	>	if (haveDefaultCutoffs) then
327	>	atypeMaxCutoff(i) = defaultRcut
328	>	else
329	>	if (i_is_LJ) then
330	>	thisRcut = getSigma(i) * 2.5_dp
331	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
332	>	endif
333	>	if (i_is_Elect) then
334	>	thisRcut = defaultRcut
335	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
336	>	endif
337	>	if (i_is_Sticky) then
338	>	thisRcut = getStickyCut(i)
339	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
340	>	endif
341	>	if (i_is_StickyP) then
342	>	thisRcut = getStickyPowerCut(i)
343	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
344	>	endif
345	>	if (i_is_GB) then
346	>	thisRcut = getGayBerneCut(i)
347	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
348	>	endif
349	>	if (i_is_EAM) then
350	>	thisRcut = getEAMCut(i)
351	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
352	>	endif
353	>	if (i_is_Shape) then
354	>	thisRcut = getShapeCut(i)
355	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
356	>	endif
357		endif
358
302	–	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
303	–	! thisRCut = getElectrostaticCutOff(map_i,map_j)
304	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
305	–	endif
359
360	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
361	<	! thisRCut = getStickyCutOff(map_i,map_j)
362	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
310	<	endif
311	<
312	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
313	<	! thisRCut = getStickyPowerCutOff(map_i,map_j)
314	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
315	<	endif
316	<
317	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
318	<	! thisRCut = getGayberneCutOff(map_i,map_j)
319	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
320	<	endif
321	<
322	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
323	<	!              thisRCut = getGaybrneLJCutOff(map_i,map_j)
324	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
325	<	endif
326	<
327	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
328	<	!              thisRCut = getEAMCutOff(map_i,map_j)
329	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
330	<	endif
331	<
332	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
333	<	!              thisRCut = getShapeCutOff(map_i,map_j)
334	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
335	<	endif
336	<
337	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
338	<	!              thisRCut = getShapeLJCutOff(map_i,map_j)
339	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
340	<	endif
341	<	InteractionMap(map_i, map_j)%rCut = actualCutoff
342	<	InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
343	<	InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
360	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
361	>	biggestAtypeCutoff = atypeMaxCutoff(i)
362	>	endif
363
364	<	InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
365	<	InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
366	<	InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
348	<	end do
349	<	end do
350	<	! now the groups
364	>	endif
365	>	enddo
366	>
367
368	<
369	<
370	<	haveRlist = .true.
371	<	end subroutine createRcuts
368	>
369	>	istart = 1
370	>	jstart = 1
371	>	#ifdef IS_MPI
372	>	iend = nGroupsInRow
373	>	jend = nGroupsInCol
374	>	#else
375	>	iend = nGroups
376	>	jend = nGroups
377	>	#endif
378	>
379	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
380	>	if(.not.allocated(groupToGtypeRow)) then
381	>	!  allocate(groupToGtype(iend))
382	>	allocate(groupToGtypeRow(iend))
383	>	else
384	>	deallocate(groupToGtypeRow)
385	>	allocate(groupToGtypeRow(iend))
386	>	endif
387	>	if(.not.allocated(groupMaxCutoffRow)) then
388	>	allocate(groupMaxCutoffRow(iend))
389	>	else
390	>	deallocate(groupMaxCutoffRow)
391	>	allocate(groupMaxCutoffRow(iend))
392	>	end if
393
394	+	if(.not.allocated(gtypeMaxCutoffRow)) then
395	+	allocate(gtypeMaxCutoffRow(iend))
396	+	else
397	+	deallocate(gtypeMaxCutoffRow)
398	+	allocate(gtypeMaxCutoffRow(iend))
399	+	endif
400
358	–	!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
359	–	!!$  subroutine setRlistDF( this_rlist )
360	–	!!$
361	–	!!$   real(kind=dp) :: this_rlist
362	–	!!$
363	–	!!$    rlist = this_rlist
364	–	!!$    rlistsq = rlist * rlist
365	–	!!$
366	–	!!$    haveRlist = .true.
367	–	!!$
368	–	!!$  end subroutine setRlistDF
401
402	+	#ifdef IS_MPI
403	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
404	+	if(.not.associated(groupToGtypeCol)) then
405	+	allocate(groupToGtypeCol(jend))
406	+	else
407	+	deallocate(groupToGtypeCol)
408	+	allocate(groupToGtypeCol(jend))
409	+	end if
410
411	+	if(.not.associated(groupToGtypeCol)) then
412	+	allocate(groupToGtypeCol(jend))
413	+	else
414	+	deallocate(groupToGtypeCol)
415	+	allocate(groupToGtypeCol(jend))
416	+	end if
417	+	if(.not.associated(gtypeMaxCutoffCol)) then
418	+	allocate(gtypeMaxCutoffCol(jend))
419	+	else
420	+	deallocate(gtypeMaxCutoffCol)
421	+	allocate(gtypeMaxCutoffCol(jend))
422	+	end if
423	+
424	+	groupMaxCutoffCol = 0.0_dp
425	+	gtypeMaxCutoffCol = 0.0_dp
426	+
427	+	#endif
428	+	groupMaxCutoffRow = 0.0_dp
429	+	gtypeMaxCutoffRow = 0.0_dp
430	+
431	+
432	+	!! first we do a single loop over the cutoff groups to find the
433	+	!! largest cutoff for any atypes present in this group.  We also
434	+	!! create gtypes at this point.
435	+
436	+	tol = 1.0d-6
437	+	nGroupTypesRow = 0
438	+
439	+	do i = istart, iend
440	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
441	+	groupMaxCutoffRow(i) = 0.0_dp
442	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
443	+	atom1 = groupListRow(ia)
444	+	#ifdef IS_MPI
445	+	me_i = atid_row(atom1)
446	+	#else
447	+	me_i = atid(atom1)
448	+	#endif
449	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
450	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
451	+	endif
452	+	enddo
453	+
454	+	if (nGroupTypesRow.eq.0) then
455	+	nGroupTypesRow = nGroupTypesRow + 1
456	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
457	+	groupToGtypeRow(i) = nGroupTypesRow
458	+	else
459	+	GtypeFound = .false.
460	+	do g = 1, nGroupTypesRow
461	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
462	+	groupToGtypeRow(i) = g
463	+	GtypeFound = .true.
464	+	endif
465	+	enddo
466	+	if (.not.GtypeFound) then
467	+	nGroupTypesRow = nGroupTypesRow + 1
468	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
469	+	groupToGtypeRow(i) = nGroupTypesRow
470	+	endif
471	+	endif
472	+	enddo
473	+
474	+	#ifdef IS_MPI
475	+	do j = jstart, jend
476	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
477	+	groupMaxCutoffCol(j) = 0.0_dp
478	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
479	+	atom1 = groupListCol(ja)
480	+
481	+	me_j = atid_col(atom1)
482	+
483	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
484	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
485	+	endif
486	+	enddo
487	+
488	+	if (nGroupTypesCol.eq.0) then
489	+	nGroupTypesCol = nGroupTypesCol + 1
490	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
491	+	groupToGtypeCol(j) = nGroupTypesCol
492	+	else
493	+	GtypeFound = .false.
494	+	do g = 1, nGroupTypesCol
495	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
496	+	groupToGtypeCol(j) = g
497	+	GtypeFound = .true.
498	+	endif
499	+	enddo
500	+	if (.not.GtypeFound) then
501	+	nGroupTypesCol = nGroupTypesCol + 1
502	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
503	+	groupToGtypeCol(j) = nGroupTypesCol
504	+	endif
505	+	endif
506	+	enddo
507	+
508	+	#else
509	+	! Set pointers to information we just found
510	+	nGroupTypesCol = nGroupTypesRow
511	+	groupToGtypeCol => groupToGtypeRow
512	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
513	+	groupMaxCutoffCol => groupMaxCutoffRow
514	+	#endif
515	+
516	+
517	+
518	+
519	+
520	+	!! allocate the gtypeCutoffMap here.
521	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
522	+	!! then we do a double loop over all the group TYPES to find the cutoff
523	+	!! map between groups of two types
524	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
525	+
526	+	do i = 1, nGroupTypesRow
527	+	do j = 1, nGroupTypesCol
528	+
529	+	select case(cutoffPolicy)
530	+	case(TRADITIONAL_CUTOFF_POLICY)
531	+	thisRcut = tradRcut
532	+	case(MIX_CUTOFF_POLICY)
533	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
534	+	case(MAX_CUTOFF_POLICY)
535	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
536	+	case default
537	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
538	+	return
539	+	end select
540	+	gtypeCutoffMap(i,j)%rcut = thisRcut
541	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
542	+	skin = defaultRlist - defaultRcut
543	+	listSkin = skin ! set neighbor list skin thickness
544	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
545	+
546	+	! sanity check
547	+
548	+	if (haveDefaultCutoffs) then
549	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
550	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
551	+	endif
552	+	endif
553	+	enddo
554	+	enddo
555	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
556	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
557	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
558	+	#ifdef IS_MPI
559	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
560	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
561	+	#endif
562	+	groupMaxCutoffCol => null()
563	+	gtypeMaxCutoffCol => null()
564	+
565	+	haveGtypeCutoffMap = .true.
566	+	end subroutine createGtypeCutoffMap
567	+
568	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
569	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
570	+	integer, intent(in) :: cutPolicy
571	+
572	+	defaultRcut = defRcut
573	+	defaultRsw = defRsw
574	+	defaultRlist = defRlist
575	+	cutoffPolicy = cutPolicy
576	+
577	+	haveDefaultCutoffs = .true.
578	+	end subroutine setDefaultCutoffs
579	+
580	+	subroutine setCutoffPolicy(cutPolicy)
581	+
582	+	integer, intent(in) :: cutPolicy
583	+	cutoffPolicy = cutPolicy
584	+	call createGtypeCutoffMap()
585	+	end subroutine setCutoffPolicy
586	+
587	+
588		subroutine setSimVariables()
589		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
373	–	SIM_uses_LennardJones = SimUsesLennardJones()
374	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
375	–	SIM_uses_Charges = SimUsesCharges()
376	–	SIM_uses_Dipoles = SimUsesDipoles()
377	–	SIM_uses_Sticky = SimUsesSticky()
378	–	SIM_uses_StickyPower = SimUsesStickyPower()
379	–	SIM_uses_GayBerne = SimUsesGayBerne()
590		SIM_uses_EAM = SimUsesEAM()
591	<	SIM_uses_Shapes = SimUsesShapes()
382	<	SIM_uses_FLARB = SimUsesFLARB()
383	<	SIM_uses_RF = SimUsesRF()
591	>	SIM_uses_SC  = SimUsesSC()
592		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
593		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
594		SIM_uses_PBC = SimUsesPBC()
#	Line 397 | Line 605 | contains
605
606		error = 0
607
608	<	if (.not. haveInteractionMap) then
401	<
608	>	if (.not. haveInteractionHash) then
609		myStatus = 0
610	<	call createInteractionMap(myStatus)
404	<
610	>	call createInteractionHash(myStatus)
611		if (myStatus .ne. 0) then
612	<	write(default_error, *) 'createInteractionMap failed in doForces!'
612	>	write(default_error, *) 'createInteractionHash failed in doForces!'
613		error = -1
614		return
615		endif
616		endif
617
618	+	if (.not. haveGtypeCutoffMap) then
619	+	myStatus = 0
620	+	call createGtypeCutoffMap(myStatus)
621	+	if (myStatus .ne. 0) then
622	+	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
623	+	error = -1
624	+	return
625	+	endif
626	+	endif
627	+
628		if (.not. haveSIMvariables) then
629		call setSimVariables()
630		endif
631
632	<	if (.not. haveRlist) then
633	<	write(default_error, *) 'rList has not been set in doForces!'
634	<	error = -1
635	<	return
636	<	endif
632	>	!  if (.not. haveRlist) then
633	>	!     write(default_error, *) 'rList has not been set in doForces!'
634	>	!     error = -1
635	>	!     return
636	>	!  endif
637
638		if (.not. haveNeighborList) then
639		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 442 | Line 658 | contains
658		end subroutine doReadyCheck
659
660
661	<	subroutine init_FF(use_RF_c, thisStat)
661	>	subroutine init_FF(thisESM, thisStat)
662
663	<	logical, intent(in) :: use_RF_c
448	<
663	>	integer, intent(in) :: thisESM
664		integer, intent(out) :: thisStat
665		integer :: my_status, nMatches
666		integer, pointer :: MatchList(:) => null()
452	–	real(kind=dp) :: rcut, rrf, rt, dielect
667
668		!! assume things are copacetic, unless they aren't
669		thisStat = 0
670
671	<	!! Fortran's version of a cast:
458	<	FF_uses_RF = use_RF_c
671	>	electrostaticSummationMethod = thisESM
672
673		!! init_FF is called *after* all of the atom types have been
674		!! defined in atype_module using the new_atype subroutine.
#	Line 464 | Line 677 | contains
677		!! interactions are used by the force field.
678
679		FF_uses_DirectionalAtoms = .false.
467	–	FF_uses_LennardJones = .false.
468	–	FF_uses_Electrostatics = .false.
469	–	FF_uses_Charges = .false.
680		FF_uses_Dipoles = .false.
471	–	FF_uses_Sticky = .false.
472	–	FF_uses_StickyPower = .false.
681		FF_uses_GayBerne = .false.
682		FF_uses_EAM = .false.
475	–	FF_uses_Shapes = .false.
476	–	FF_uses_FLARB = .false.
683
684		call getMatchingElementList(atypes, "is_Directional", .true., &
685		nMatches, MatchList)
686		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
687
482	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
483	–	nMatches, MatchList)
484	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
485	–
486	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
487	–	nMatches, MatchList)
488	–	if (nMatches .gt. 0) then
489	–	FF_uses_Electrostatics = .true.
490	–	endif
491	–
492	–	call getMatchingElementList(atypes, "is_Charge", .true., &
493	–	nMatches, MatchList)
494	–	if (nMatches .gt. 0) then
495	–	FF_uses_Charges = .true.
496	–	FF_uses_Electrostatics = .true.
497	–	endif
498	–
688		call getMatchingElementList(atypes, "is_Dipole", .true., &
689		nMatches, MatchList)
690	<	if (nMatches .gt. 0) then
502	<	FF_uses_Dipoles = .true.
503	<	FF_uses_Electrostatics = .true.
504	<	FF_uses_DirectionalAtoms = .true.
505	<	endif
506	<
507	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
508	<	nMatches, MatchList)
509	<	if (nMatches .gt. 0) then
510	<	FF_uses_Quadrupoles = .true.
511	<	FF_uses_Electrostatics = .true.
512	<	FF_uses_DirectionalAtoms = .true.
513	<	endif
514	<
515	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
516	<	MatchList)
517	<	if (nMatches .gt. 0) then
518	<	FF_uses_Sticky = .true.
519	<	FF_uses_DirectionalAtoms = .true.
520	<	endif
521	<
522	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
523	<	MatchList)
524	<	if (nMatches .gt. 0) then
525	<	FF_uses_StickyPower = .true.
526	<	FF_uses_DirectionalAtoms = .true.
527	<	endif
690	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
691
692		call getMatchingElementList(atypes, "is_GayBerne", .true., &
693		nMatches, MatchList)
694	<	if (nMatches .gt. 0) then
532	<	FF_uses_GayBerne = .true.
533	<	FF_uses_DirectionalAtoms = .true.
534	<	endif
694	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
695
696		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
697		if (nMatches .gt. 0) FF_uses_EAM = .true.
698
539	–	call getMatchingElementList(atypes, "is_Shape", .true., &
540	–	nMatches, MatchList)
541	–	if (nMatches .gt. 0) then
542	–	FF_uses_Shapes = .true.
543	–	FF_uses_DirectionalAtoms = .true.
544	–	endif
699
546	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
547	–	nMatches, MatchList)
548	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
549	–
550	–	!! Assume sanity (for the sake of argument)
700		haveSaneForceField = .true.
701
553	–	!! check to make sure the FF_uses_RF setting makes sense
554	–
555	–	if (FF_uses_dipoles) then
556	–	if (FF_uses_RF) then
557	–	dielect = getDielect()
558	–	call initialize_rf(dielect)
559	–	endif
560	–	else
561	–	if (FF_uses_RF) then
562	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
563	–	thisStat = -1
564	–	haveSaneForceField = .false.
565	–	return
566	–	endif
567	–	endif
568	–
569	–	!sticky module does not contain check_sticky_FF anymore
570	–	!if (FF_uses_sticky) then
571	–	!   call check_sticky_FF(my_status)
572	–	!   if (my_status /= 0) then
573	–	!      thisStat = -1
574	–	!      haveSaneForceField = .false.
575	–	!      return
576	–	!   end if
577	–	!endif
578	–
702		if (FF_uses_EAM) then
703		call init_EAM_FF(my_status)
704		if (my_status /= 0) then
#	Line 586 | Line 709 | contains
709		end if
710		endif
711
589	–	if (FF_uses_GayBerne) then
590	–	call check_gb_pair_FF(my_status)
591	–	if (my_status .ne. 0) then
592	–	thisStat = -1
593	–	haveSaneForceField = .false.
594	–	return
595	–	endif
596	–	endif
597	–
598	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
599	–	endif
600	–
712		if (.not. haveNeighborList) then
713		!! Create neighbor lists
714		call expandNeighborList(nLocal, my_status)
#	Line 631 | Line 742 | contains
742
743		!! Stress Tensor
744		real( kind = dp), dimension(9) :: tau
745	<	real ( kind = dp ) :: pot
745	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
746		logical ( kind = 2) :: do_pot_c, do_stress_c
747		logical :: do_pot
748		logical :: do_stress
749		logical :: in_switching_region
750		#ifdef IS_MPI
751	<	real( kind = DP ) :: pot_local
751	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
752		integer :: nAtomsInRow
753		integer :: nAtomsInCol
754		integer :: nprocs
#	Line 652 | Line 763 | contains
763		integer :: nlist
764		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
765		real( kind = DP ) :: sw, dswdr, swderiv, mf
766	+	real( kind = DP ) :: rVal
767		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
768		real(kind=dp) :: rfpot, mu_i, virial
769		integer :: me_i, me_j, n_in_i, n_in_j
#	Line 661 | Line 773 | contains
773		integer :: localError
774		integer :: propPack_i, propPack_j
775		integer :: loopStart, loopEnd, loop
776	<	integer :: iMap
777	<	real(kind=dp) :: listSkin = 1.0
776	>	integer :: iHash
777	>	integer :: i1
778	>
779
780		!! initialize local variables
781
#	Line 753 | Line 866 | contains
866		#endif
867		outer: do i = istart, iend
868
756	–	#ifdef IS_MPI
757	–	me_i = atid_row(i)
758	–	#else
759	–	me_i = atid(i)
760	–	#endif
761	–
869		if (update_nlist) point(i) = nlist + 1
870
871		n_in_i = groupStartRow(i+1) - groupStartRow(i)
#	Line 793 | Line 900 | contains
900		me_j = atid(j)
901		call get_interatomic_vector(q_group(:,i), &
902		q_group(:,j), d_grp, rgrpsq)
903	<	#endif
903	>	#endif
904
905	<	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
905	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
906		if (update_nlist) then
907		nlist = nlist + 1
908
#	Line 815 | Line 922 | contains
922
923		list(nlist) = j
924		endif
925	+
926	+	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
927
928	<	if (loop .eq. PAIR_LOOP) then
929	<	vij = 0.0d0
930	<	fij(1:3) = 0.0d0
931	<	endif
932	<
933	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
934	<	in_switching_region)
935	<
936	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
937	<
938	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
939	<
940	<	atom1 = groupListRow(ia)
941	<
942	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
943	<
944	<	atom2 = groupListCol(jb)
945	<
946	<	if (skipThisPair(atom1, atom2)) cycle inner
947	<
948	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
949	<	d_atm(1:3) = d_grp(1:3)
950	<	ratmsq = rgrpsq
951	<	else
928	>	if (loop .eq. PAIR_LOOP) then
929	>	vij = 0.0d0
930	>	fij(1:3) = 0.0d0
931	>	endif
932	>
933	>	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
934	>	in_switching_region)
935	>
936	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
937	>
938	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
939	>
940	>	atom1 = groupListRow(ia)
941	>
942	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
943	>
944	>	atom2 = groupListCol(jb)
945	>
946	>	if (skipThisPair(atom1, atom2))  cycle inner
947	>
948	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
949	>	d_atm(1:3) = d_grp(1:3)
950	>	ratmsq = rgrpsq
951	>	else
952		#ifdef IS_MPI
953	<	call get_interatomic_vector(q_Row(:,atom1), &
954	<	q_Col(:,atom2), d_atm, ratmsq)
955	<	#else
956	<	call get_interatomic_vector(q(:,atom1), &
957	<	q(:,atom2), d_atm, ratmsq)
953	>	call get_interatomic_vector(q_Row(:,atom1), &
954	>	q_Col(:,atom2), d_atm, ratmsq)
955	>	#else
956	>	call get_interatomic_vector(q(:,atom1), &
957	>	q(:,atom2), d_atm, ratmsq)
958		#endif
959	<	endif
960	<
961	<	if (loop .eq. PREPAIR_LOOP) then
959	>	endif
960	>
961	>	if (loop .eq. PREPAIR_LOOP) then
962		#ifdef IS_MPI
963	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
964	<	rgrpsq, d_grp, do_pot, do_stress, &
965	<	eFrame, A, f, t, pot_local)
963	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
964	>	rgrpsq, d_grp, do_pot, do_stress, &
965	>	eFrame, A, f, t, pot_local)
966		#else
967	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
968	<	rgrpsq, d_grp, do_pot, do_stress, &
969	<	eFrame, A, f, t, pot)
967	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
968	>	rgrpsq, d_grp, do_pot, do_stress, &
969	>	eFrame, A, f, t, pot)
970		#endif
971	<	else
971	>	else
972		#ifdef IS_MPI
973	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
974	<	do_pot, &
975	<	eFrame, A, f, t, pot_local, vpair, fpair)
973	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
974	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
975	>	fpair, d_grp, rgrp)
976		#else
977	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
978	<	do_pot,  &
979	<	eFrame, A, f, t, pot, vpair, fpair)
977	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
978	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
979	>	d_grp, rgrp)
980		#endif
981	+	vij = vij + vpair
982	+	fij(1:3) = fij(1:3) + fpair(1:3)
983	+	endif
984	+	enddo inner
985	+	enddo
986
987	<	vij = vij + vpair
988	<	fij(1:3) = fij(1:3) + fpair(1:3)
989	<	endif
990	<	enddo inner
991	<	enddo
992	<
993	<	if (loop .eq. PAIR_LOOP) then
994	<	if (in_switching_region) then
995	<	swderiv = vij*dswdr/rgrp
996	<	fij(1) = fij(1) + swderiv*d_grp(1)
883	<	fij(2) = fij(2) + swderiv*d_grp(2)
884	<	fij(3) = fij(3) + swderiv*d_grp(3)
885	<
886	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
887	<	atom1=groupListRow(ia)
888	<	mf = mfactRow(atom1)
987	>	if (loop .eq. PAIR_LOOP) then
988	>	if (in_switching_region) then
989	>	swderiv = vij*dswdr/rgrp
990	>	fij(1) = fij(1) + swderiv*d_grp(1)
991	>	fij(2) = fij(2) + swderiv*d_grp(2)
992	>	fij(3) = fij(3) + swderiv*d_grp(3)
993	>
994	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
995	>	atom1=groupListRow(ia)
996	>	mf = mfactRow(atom1)
997		#ifdef IS_MPI
998	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
999	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1000	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
998	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
999	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1000	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1001		#else
1002	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1003	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1004	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1002	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1003	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1004	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1005		#endif
1006	<	enddo
1007	<
1008	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1009	<	atom2=groupListCol(jb)
1010	<	mf = mfactCol(atom2)
1006	>	enddo
1007	>
1008	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1009	>	atom2=groupListCol(jb)
1010	>	mf = mfactCol(atom2)
1011		#ifdef IS_MPI
1012	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1013	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1014	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1012	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1013	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1014	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1015		#else
1016	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1017	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1018	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1016	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1017	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1018	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1019		#endif
1020	<	enddo
1021	<	endif
1020	>	enddo
1021	>	endif
1022
1023	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1023	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1024	>	endif
1025		endif
1026	<	end if
1026	>	endif
1027		enddo
1028	+
1029		enddo outer
1030
1031		if (update_nlist) then
#	Line 975 | Line 1085 | contains
1085
1086		if (do_pot) then
1087		! scatter/gather pot_row into the members of my column
1088	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1089	<
1088	>	do i = 1,LR_POT_TYPES
1089	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1090	>	end do
1091		! scatter/gather pot_local into all other procs
1092		! add resultant to get total pot
1093		do i = 1, nlocal
1094	<	pot_local = pot_local + pot_Temp(i)
1094	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1095	>	+ pot_Temp(1:LR_POT_TYPES,i)
1096		enddo
1097
1098		pot_Temp = 0.0_DP
1099	<
1100	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1099	>	do i = 1,LR_POT_TYPES
1100	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1101	>	end do
1102		do i = 1, nlocal
1103	<	pot_local = pot_local + pot_Temp(i)
1103	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1104	>	+ pot_Temp(1:LR_POT_TYPES,i)
1105		enddo
1106
1107		endif
1108		#endif
1109
1110	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1110	>	if (SIM_requires_postpair_calc) then
1111	>	do i = 1, nlocal
1112	>
1113	>	! we loop only over the local atoms, so we don't need row and column
1114	>	! lookups for the types
1115	>
1116	>	me_i = atid(i)
1117	>
1118	>	! is the atom electrostatic?  See if it would have an
1119	>	! electrostatic interaction with itself
1120	>	iHash = InteractionHash(me_i,me_i)
1121
1122	<	if (FF_uses_RF .and. SIM_uses_RF) then
999	<
1122	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1123		#ifdef IS_MPI
1124	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1125	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1003	<	do i = 1,nlocal
1004	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1005	<	end do
1006	<	#endif
1007	<
1008	<	do i = 1, nLocal
1009	<
1010	<	rfpot = 0.0_DP
1011	<	#ifdef IS_MPI
1012	<	me_i = atid_row(i)
1124	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1125	>	t, do_pot)
1126		#else
1127	<	me_i = atid(i)
1127	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1128	>	t, do_pot)
1129		#endif
1130	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1130	>	endif
1131	>
1132	>
1133	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1134
1135	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1136	<
1137	<	mu_i = getDipoleMoment(me_i)
1138	<
1139	<	!! The reaction field needs to include a self contribution
1140	<	!! to the field:
1141	<	call accumulate_self_rf(i, mu_i, eFrame)
1142	<	!! Get the reaction field contribution to the
1143	<	!! potential and torques:
1144	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1135	>	! loop over the excludes to accumulate RF stuff we've
1136	>	! left out of the normal pair loop
1137	>
1138	>	do i1 = 1, nSkipsForAtom(i)
1139	>	j = skipsForAtom(i, i1)
1140	>
1141	>	! prevent overcounting of the skips
1142	>	if (i.lt.j) then
1143	>	call get_interatomic_vector(q(:,i), &
1144	>	q(:,j), d_atm, ratmsq)
1145	>	rVal = dsqrt(ratmsq)
1146	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1147	>	in_switching_region)
1148		#ifdef IS_MPI
1149	<	pot_local = pot_local + rfpot
1149	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1150	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1151		#else
1152	<	pot = pot + rfpot
1153	<
1152	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1153	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1154		#endif
1155	<	endif
1156	<	enddo
1157	<	endif
1155	>	endif
1156	>	enddo
1157	>	endif
1158	>	enddo
1159		endif
1160	<
1039	<
1160	>
1161		#ifdef IS_MPI
1162	<
1162	>
1163		if (do_pot) then
1164	<	pot = pot + pot_local
1165	<	!! we assume the c code will do the allreduce to get the total potential
1045	<	!! we could do it right here if we needed to...
1164	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1165	>	mpi_comm_world,mpi_err)
1166		endif
1167	<
1167	>
1168		if (do_stress) then
1169		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1170		mpi_comm_world,mpi_err)
1171		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1172		mpi_comm_world,mpi_err)
1173		endif
1174	<
1174	>
1175		#else
1176	<
1176	>
1177		if (do_stress) then
1178		tau = tau_Temp
1179		virial = virial_Temp
1180		endif
1181	<
1181	>
1182		#endif
1183	<
1183	>
1184		end subroutine do_force_loop
1185
1186		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1187	<	eFrame, A, f, t, pot, vpair, fpair)
1187	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1188
1189	<	real( kind = dp ) :: pot, vpair, sw
1189	>	real( kind = dp ) :: vpair, sw
1190	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1191		real( kind = dp ), dimension(3) :: fpair
1192		real( kind = dp ), dimension(nLocal)   :: mfact
1193		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 1077 | Line 1198 | contains
1198		logical, intent(inout) :: do_pot
1199		integer, intent(in) :: i, j
1200		real ( kind = dp ), intent(inout) :: rijsq
1201	<	real ( kind = dp )                :: r
1201	>	real ( kind = dp ), intent(inout) :: r_grp
1202		real ( kind = dp ), intent(inout) :: d(3)
1203	<	real ( kind = dp ) :: ebalance
1203	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1204	>	real ( kind = dp ) :: r
1205		integer :: me_i, me_j
1206
1207	<	integer :: iMap
1207	>	integer :: iHash
1208
1209		r = sqrt(rijsq)
1210		vpair = 0.0d0
#	Line 1096 | Line 1218 | contains
1218		me_j = atid(j)
1219		#endif
1220
1221	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1222	<
1223	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1224	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1221	>	iHash = InteractionHash(me_i, me_j)
1222	>
1223	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1224	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1225	>	pot(VDW_POT), f, do_pot)
1226		endif
1227	<
1228	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1227	>
1228	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1229		call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1230	<	pot, eFrame, f, t, do_pot)
1108	<
1109	<	if (FF_uses_RF .and. SIM_uses_RF) then
1110	<
1111	<	! CHECK ME (RF needs to know about all electrostatic types)
1112	<	call accumulate_rf(i, j, r, eFrame, sw)
1113	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1114	<	endif
1115	<
1230	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1231		endif
1232	<
1233	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1232	>
1233	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1234		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1235	<	pot, A, f, t, do_pot)
1235	>	pot(HB_POT), A, f, t, do_pot)
1236		endif
1237	<
1238	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1237	>
1238	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1239		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1240	<	pot, A, f, t, do_pot)
1240	>	pot(HB_POT), A, f, t, do_pot)
1241		endif
1242	<
1243	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1242	>
1243	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1244		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1245	<	pot, A, f, t, do_pot)
1245	>	pot(VDW_POT), A, f, t, do_pot)
1246		endif
1247
1248	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1249	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1250	<	!           pot, A, f, t, do_pot)
1248	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1249	>	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1250	>	pot(VDW_POT), A, f, t, do_pot)
1251		endif
1252	<
1253	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1254	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1255	<	do_pot)
1252	>
1253	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1254	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1255	>	pot(METALLIC_POT), f, do_pot)
1256		endif
1257	<
1258	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1257	>
1258	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1259		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1260	<	pot, A, f, t, do_pot)
1260	>	pot(VDW_POT), A, f, t, do_pot)
1261		endif
1262	<
1263	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1262	>
1263	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1264		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1265	<	pot, A, f, t, do_pot)
1265	>	pot(VDW_POT), A, f, t, do_pot)
1266		endif
1267	+
1268	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1269	+	call do_SC_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1270	+	pot(METALLIC_POT), f, do_pot)
1271	+	endif
1272	+
1273
1274	+
1275		end subroutine do_pair
1276
1277		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1278		do_pot, do_stress, eFrame, A, f, t, pot)
1279
1280	<	real( kind = dp ) :: pot, sw
1280	>	real( kind = dp ) :: sw
1281	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1282		real( kind = dp ), dimension(9,nLocal) :: eFrame
1283		real (kind=dp), dimension(9,nLocal) :: A
1284		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1167 | Line 1290 | contains
1290		real ( kind = dp )                :: r, rc
1291		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1292
1293	<	integer :: me_i, me_j, iMap
1293	>	integer :: me_i, me_j, iHash
1294
1295	+	r = sqrt(rijsq)
1296	+
1297		#ifdef IS_MPI
1298		me_i = atid_row(i)
1299		me_j = atid_col(j)
#	Line 1177 | Line 1302 | contains
1302		me_j = atid(j)
1303		#endif
1304
1305	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1305	>	iHash = InteractionHash(me_i, me_j)
1306
1307	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1307	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1308		call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1309	+	endif
1310	+
1311	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1312	+	call calc_SC_prepair_rho(i, j, d, r, rijsq )
1313		endif
1314
1315		end subroutine do_prepair
#	Line 1188 | Line 1317 | contains
1317
1318		subroutine do_preforce(nlocal,pot)
1319		integer :: nlocal
1320	<	real( kind = dp ) :: pot
1320	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1321
1322		if (FF_uses_EAM .and. SIM_uses_EAM) then
1323	<	call calc_EAM_preforce_Frho(nlocal,pot)
1323	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1324		endif
1325	+	if (FF_uses_SC .and. SIM_uses_SC) then
1326	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1327	+	endif
1328
1329
1330		end subroutine do_preforce
#	Line 1277 | Line 1409 | contains
1409		pot_Col = 0.0_dp
1410		pot_Temp = 0.0_dp
1411
1280	–	rf_Row = 0.0_dp
1281	–	rf_Col = 0.0_dp
1282	–	rf_Temp = 0.0_dp
1283	–
1412		#endif
1413
1414		if (FF_uses_EAM .and. SIM_uses_EAM) then
1415		call clean_EAM()
1416		endif
1417
1290	–	rf = 0.0_dp
1418		tau_Temp = 0.0_dp
1419		virial_Temp = 0.0_dp
1420		end subroutine zero_work_arrays
#	Line 1376 | Line 1503 | contains
1503
1504		function FF_UsesDirectionalAtoms() result(doesit)
1505		logical :: doesit
1506	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1380	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1381	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1506	>	doesit = FF_uses_DirectionalAtoms
1507		end function FF_UsesDirectionalAtoms
1508
1509		function FF_RequiresPrepairCalc() result(doesit)
1510		logical :: doesit
1511	<	doesit = FF_uses_EAM
1511	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1512	>	.or. FF_uses_MEAM
1513		end function FF_RequiresPrepairCalc
1514
1389	–	function FF_RequiresPostpairCalc() result(doesit)
1390	–	logical :: doesit
1391	–	doesit = FF_uses_RF
1392	–	end function FF_RequiresPostpairCalc
1393	–
1515		#ifdef PROFILE
1516		function getforcetime() result(totalforcetime)
1517		real(kind=dp) :: totalforcetime

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