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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2261 by gezelter, Tue Jun 28 13:58:45 2005 UTC vs.
Revision 2787 by gezelter, Mon Jun 5 18:24:45 2006 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.22 2005-06-28 13:58:45 gezelter Exp $, $Date: 2005-06-28 13:58:45 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $
48	>	!! @version $Id: doForces.F90,v 1.83 2006-06-05 18:24:45 gezelter Exp $, $Date: 2006-06-05 18:24:45 $, $Name: not supported by cvs2svn $, $Revision: 1.83 $
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 72 | Line 72 | module doForces
72		PRIVATE
73
74		#define __FORTRAN90
75	<	#include "UseTheForce/fSwitchingFunction.h"
75	>	#include "UseTheForce/fCutoffPolicy.h"
76		#include "UseTheForce/DarkSide/fInteractionMap.h"
77	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78
79		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
80		INTEGER, PARAMETER:: PAIR_LOOP    = 2
81
81	–	logical, save :: haveRlist = .false.
82		logical, save :: haveNeighborList = .false.
83		logical, save :: haveSIMvariables = .false.
84		logical, save :: haveSaneForceField = .false.
85	+	logical, save :: haveInteractionHash = .false.
86	+	logical, save :: haveGtypeCutoffMap = .false.
87	+	logical, save :: haveDefaultCutoffs = .false.
88	+	logical, save :: haveSkinThickness = .false.
89	+	logical, save :: haveElectrostaticSummationMethod = .false.
90	+	logical, save :: haveCutoffPolicy = .false.
91	+	logical, save :: VisitCutoffsAfterComputing = .false.
92
93		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
94		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_Sticky
93	–	logical, save :: FF_uses_StickyPower
95		logical, save :: FF_uses_GayBerne
96		logical, save :: FF_uses_EAM
97	<	logical, save :: FF_uses_Shapes
98	<	logical, save :: FF_uses_FLARB
99	<	logical, save :: FF_uses_RF
97	>	logical, save :: FF_uses_SC
98	>	logical, save :: FF_uses_MEAM
99	>
100
101		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
102		logical, save :: SIM_uses_EAM
103	<	logical, save :: SIM_uses_Shapes
104	<	logical, save :: SIM_uses_FLARB
112	<	logical, save :: SIM_uses_RF
103	>	logical, save :: SIM_uses_SC
104	>	logical, save :: SIM_uses_MEAM
105		logical, save :: SIM_requires_postpair_calc
106		logical, save :: SIM_requires_prepair_calc
107		logical, save :: SIM_uses_PBC
116	–	logical, save :: SIM_uses_molecular_cutoffs
108
109	<	!!!GO AWAY---------
110	<	!!!!!real(kind=dp), save :: rlist, rlistsq
109	>	integer, save :: electrostaticSummationMethod
110	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
111
112	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
113	+	real(kind=dp), save :: skinThickness
114	+	logical, save :: defaultDoShift
115	+
116		public :: init_FF
117	+	public :: setCutoffs
118	+	public :: cWasLame
119	+	public :: setElectrostaticMethod
120	+	public :: setCutoffPolicy
121	+	public :: setSkinThickness
122		public :: do_force_loop
123	–	!  public :: setRlistDF
123
124		#ifdef PROFILE
125		public :: getforcetime
#	Line 128 | Line 127 | module doForces
127		real :: forceTimeInitial, forceTimeFinal
128		integer :: nLoops
129		#endif
131	–
132	–	type, public :: Interaction
133	–	integer :: InteractionHash
134	–	real(kind=dp) :: rCut
135	–	end type Interaction
130
131	<	type(Interaction), dimension(:,:),allocatable :: InteractionMap
132	<
133	<	!public :: addInteraction
134	<	!public :: setInteractionHash
135	<	!public :: getInteractionHash
136	<	public :: createInteractionMap
137	<
131	>	!! Variables for cutoff mapping and interaction mapping
132	>	! Bit hash to determine pair-pair interactions.
133	>	integer, dimension(:,:), allocatable :: InteractionHash
134	>	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
135	>	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
136	>	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
137	>
138	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
139	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
140	>
141	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
142	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
143	>	type ::gtypeCutoffs
144	>	real(kind=dp) :: rcut
145	>	real(kind=dp) :: rcutsq
146	>	real(kind=dp) :: rlistsq
147	>	end type gtypeCutoffs
148	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
149	>
150	>
151		contains
152
153	<
147	<	subroutine createInteractionMap(status)
153	>	subroutine createInteractionHash()
154		integer :: nAtypes
149	–	integer :: status
155		integer :: i
156		integer :: j
157	<	integer :: ihash
158	<	real(kind=dp) :: myRcut
154	<	! Test Types
157	>	integer :: iHash
158	>	!! Test Types
159		logical :: i_is_LJ
160		logical :: i_is_Elect
161		logical :: i_is_Sticky
#	Line 159 | Line 163 | contains
163		logical :: i_is_GB
164		logical :: i_is_EAM
165		logical :: i_is_Shape
166	+	logical :: i_is_SC
167	+	logical :: i_is_MEAM
168		logical :: j_is_LJ
169		logical :: j_is_Elect
170		logical :: j_is_Sticky
#	Line 166 | Line 172 | contains
172		logical :: j_is_GB
173		logical :: j_is_EAM
174		logical :: j_is_Shape
175	<
176	<
175	>	logical :: j_is_SC
176	>	logical :: j_is_MEAM
177	>	real(kind=dp) :: myRcut
178	>
179		if (.not. associated(atypes)) then
180	<	call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
173	<	status = -1
180	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
181		return
182		endif
183
184		nAtypes = getSize(atypes)
185
186		if (nAtypes == 0) then
187	<	status = -1
187	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
188		return
189		end if
190
191	<	if (.not. allocated(InteractionMap)) then
192	<	allocate(InteractionMap(nAtypes,nAtypes))
191	>	if (.not. allocated(InteractionHash)) then
192	>	allocate(InteractionHash(nAtypes,nAtypes))
193	>	else
194	>	deallocate(InteractionHash)
195	>	allocate(InteractionHash(nAtypes,nAtypes))
196		endif
197	+
198	+	if (.not. allocated(atypeMaxCutoff)) then
199	+	allocate(atypeMaxCutoff(nAtypes))
200	+	else
201	+	deallocate(atypeMaxCutoff)
202	+	allocate(atypeMaxCutoff(nAtypes))
203	+	endif
204
205		do i = 1, nAtypes
206		call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
#	Line 193 | Line 210 | contains
210		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
211		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
212		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
213	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
214	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
215
216		do j = i, nAtypes
217
#	Line 206 | Line 225 | contains
225		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
226		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
227		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
228	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
229	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
230
231		if (i_is_LJ .and. j_is_LJ) then
232		iHash = ior(iHash, LJ_PAIR)
#	Line 227 | Line 248 | contains
248		iHash = ior(iHash, EAM_PAIR)
249		endif
250
251	+	if (i_is_SC .and. j_is_SC) then
252	+	iHash = ior(iHash, SC_PAIR)
253	+	endif
254	+
255		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
256		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
257		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 236 | Line 261 | contains
261		if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
262
263
264	<	InteractionMap(i,j)%InteractionHash = iHash
265	<	InteractionMap(j,i)%InteractionHash = iHash
264	>	InteractionHash(i,j) = iHash
265	>	InteractionHash(j,i) = iHash
266
267		end do
268
269		end do
245	–	end subroutine createInteractionMap
270
271	+	haveInteractionHash = .true.
272	+	end subroutine createInteractionHash
273
274	+	subroutine createGtypeCutoffMap()
275
276	<	!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
277	<	!!$  subroutine setRlistDF( this_rlist )
278	<	!!$
279	<	!!$   real(kind=dp) :: this_rlist
280	<	!!$
281	<	!!$    rlist = this_rlist
282	<	!!$    rlistsq = rlist * rlist
283	<	!!$
284	<	!!$    haveRlist = .true.
258	<	!!$
259	<	!!$  end subroutine setRlistDF
276	>	logical :: i_is_LJ
277	>	logical :: i_is_Elect
278	>	logical :: i_is_Sticky
279	>	logical :: i_is_StickyP
280	>	logical :: i_is_GB
281	>	logical :: i_is_EAM
282	>	logical :: i_is_Shape
283	>	logical :: i_is_SC
284	>	logical :: GtypeFound
285
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	<	subroutine setSimVariables()
295	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
296	<	SIM_uses_LennardJones = SimUsesLennardJones()
297	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
298	<	SIM_uses_Charges = SimUsesCharges()
299	<	SIM_uses_Dipoles = SimUsesDipoles()
300	<	SIM_uses_Sticky = SimUsesSticky()
301	<	SIM_uses_StickyPower = SimUsesStickyPower()
302	<	SIM_uses_GayBerne = SimUsesGayBerne()
303	<	SIM_uses_EAM = SimUsesEAM()
304	<	SIM_uses_Shapes = SimUsesShapes()
305	<	SIM_uses_FLARB = SimUsesFLARB()
306	<	SIM_uses_RF = SimUsesRF()
307	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
308	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
309	<	SIM_uses_PBC = SimUsesPBC()
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	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
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	>	if (i_is_SC) then
347	>	thisRcut = getSCCut(i)
348	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
349	>	endif
350	>	endif
351	>
352	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
353	>	biggestAtypeCutoff = atypeMaxCutoff(i)
354	>	endif
355
356	<	haveSIMvariables = .true.
356	>	endif
357	>	enddo
358	>
359	>	istart = 1
360	>	jstart = 1
361	>	#ifdef IS_MPI
362	>	iend = nGroupsInRow
363	>	jend = nGroupsInCol
364	>	#else
365	>	iend = nGroups
366	>	jend = nGroups
367	>	#endif
368	>
369	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
370	>	if(.not.allocated(groupToGtypeRow)) then
371	>	!  allocate(groupToGtype(iend))
372	>	allocate(groupToGtypeRow(iend))
373	>	else
374	>	deallocate(groupToGtypeRow)
375	>	allocate(groupToGtypeRow(iend))
376	>	endif
377	>	if(.not.allocated(groupMaxCutoffRow)) then
378	>	allocate(groupMaxCutoffRow(iend))
379	>	else
380	>	deallocate(groupMaxCutoffRow)
381	>	allocate(groupMaxCutoffRow(iend))
382	>	end if
383
384	<	return
385	<	end subroutine setSimVariables
384	>	if(.not.allocated(gtypeMaxCutoffRow)) then
385	>	allocate(gtypeMaxCutoffRow(iend))
386	>	else
387	>	deallocate(gtypeMaxCutoffRow)
388	>	allocate(gtypeMaxCutoffRow(iend))
389	>	endif
390
284	–	subroutine doReadyCheck(error)
285	–	integer, intent(out) :: error
391
392	<	integer :: myStatus
392	>	#ifdef IS_MPI
393	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
394	>	if(.not.associated(groupToGtypeCol)) then
395	>	allocate(groupToGtypeCol(jend))
396	>	else
397	>	deallocate(groupToGtypeCol)
398	>	allocate(groupToGtypeCol(jend))
399	>	end if
400
401	<	error = 0
401	>	if(.not.associated(groupMaxCutoffCol)) then
402	>	allocate(groupMaxCutoffCol(jend))
403	>	else
404	>	deallocate(groupMaxCutoffCol)
405	>	allocate(groupMaxCutoffCol(jend))
406	>	end if
407	>	if(.not.associated(gtypeMaxCutoffCol)) then
408	>	allocate(gtypeMaxCutoffCol(jend))
409	>	else
410	>	deallocate(gtypeMaxCutoffCol)
411	>	allocate(gtypeMaxCutoffCol(jend))
412	>	end if
413
414	<	if (.not. haveInteractionMap) then
414	>	groupMaxCutoffCol = 0.0_dp
415	>	gtypeMaxCutoffCol = 0.0_dp
416
417	<	myStatus = 0
417	>	#endif
418	>	groupMaxCutoffRow = 0.0_dp
419	>	gtypeMaxCutoffRow = 0.0_dp
420
295	–	call createInteractionMap(myStatus)
421
422	<	if (myStatus .ne. 0) then
423	<	write(default_error, *) 'createInteractionMap failed in doForces!'
424	<	error = -1
425	<	return
422	>	!! first we do a single loop over the cutoff groups to find the
423	>	!! largest cutoff for any atypes present in this group.  We also
424	>	!! create gtypes at this point.
425	>
426	>	tol = 1.0e-6_dp
427	>	nGroupTypesRow = 0
428	>	nGroupTypesCol = 0
429	>	do i = istart, iend
430	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
431	>	groupMaxCutoffRow(i) = 0.0_dp
432	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
433	>	atom1 = groupListRow(ia)
434	>	#ifdef IS_MPI
435	>	me_i = atid_row(atom1)
436	>	#else
437	>	me_i = atid(atom1)
438	>	#endif
439	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
440	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
441	>	endif
442	>	enddo
443	>	if (nGroupTypesRow.eq.0) then
444	>	nGroupTypesRow = nGroupTypesRow + 1
445	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
446	>	groupToGtypeRow(i) = nGroupTypesRow
447	>	else
448	>	GtypeFound = .false.
449	>	do g = 1, nGroupTypesRow
450	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
451	>	groupToGtypeRow(i) = g
452	>	GtypeFound = .true.
453	>	endif
454	>	enddo
455	>	if (.not.GtypeFound) then
456	>	nGroupTypesRow = nGroupTypesRow + 1
457	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
458	>	groupToGtypeRow(i) = nGroupTypesRow
459	>	endif
460		endif
461	+	enddo
462	+
463	+	#ifdef IS_MPI
464	+	do j = jstart, jend
465	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
466	+	groupMaxCutoffCol(j) = 0.0_dp
467	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
468	+	atom1 = groupListCol(ja)
469	+
470	+	me_j = atid_col(atom1)
471	+
472	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
473	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
474	+	endif
475	+	enddo
476	+
477	+	if (nGroupTypesCol.eq.0) then
478	+	nGroupTypesCol = nGroupTypesCol + 1
479	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
480	+	groupToGtypeCol(j) = nGroupTypesCol
481	+	else
482	+	GtypeFound = .false.
483	+	do g = 1, nGroupTypesCol
484	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
485	+	groupToGtypeCol(j) = g
486	+	GtypeFound = .true.
487	+	endif
488	+	enddo
489	+	if (.not.GtypeFound) then
490	+	nGroupTypesCol = nGroupTypesCol + 1
491	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
492	+	groupToGtypeCol(j) = nGroupTypesCol
493	+	endif
494	+	endif
495	+	enddo
496	+
497	+	#else
498	+	! Set pointers to information we just found
499	+	nGroupTypesCol = nGroupTypesRow
500	+	groupToGtypeCol => groupToGtypeRow
501	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
502	+	groupMaxCutoffCol => groupMaxCutoffRow
503	+	#endif
504	+
505	+	!! allocate the gtypeCutoffMap here.
506	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
507	+	!! then we do a double loop over all the group TYPES to find the cutoff
508	+	!! map between groups of two types
509	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
510	+
511	+	do i = 1, nGroupTypesRow
512	+	do j = 1, nGroupTypesCol
513	+
514	+	select case(cutoffPolicy)
515	+	case(TRADITIONAL_CUTOFF_POLICY)
516	+	thisRcut = tradRcut
517	+	case(MIX_CUTOFF_POLICY)
518	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
519	+	case(MAX_CUTOFF_POLICY)
520	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
521	+	case default
522	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
523	+	return
524	+	end select
525	+	gtypeCutoffMap(i,j)%rcut = thisRcut
526	+
527	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
528	+
529	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
530	+
531	+	if (.not.haveSkinThickness) then
532	+	skinThickness = 1.0_dp
533	+	endif
534	+
535	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
536	+
537	+	! sanity check
538	+
539	+	if (haveDefaultCutoffs) then
540	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
541	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
542	+	endif
543	+	endif
544	+	enddo
545	+	enddo
546	+
547	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
548	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
549	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
550	+	#ifdef IS_MPI
551	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
552	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
553	+	#endif
554	+	groupMaxCutoffCol => null()
555	+	gtypeMaxCutoffCol => null()
556	+
557	+	haveGtypeCutoffMap = .true.
558	+	end subroutine createGtypeCutoffMap
559	+
560	+	subroutine setCutoffs(defRcut, defRsw)
561	+
562	+	real(kind=dp),intent(in) :: defRcut, defRsw
563	+	character(len = statusMsgSize) :: errMsg
564	+	integer :: localError
565	+
566	+	defaultRcut = defRcut
567	+	defaultRsw = defRsw
568	+
569	+	defaultDoShift = .false.
570	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
571	+
572	+	write(errMsg, *) &
573	+	'cutoffRadius and switchingRadius are set to the same', newline &
574	+	// tab, 'value.  OOPSE will use shifted ', newline &
575	+	// tab, 'potentials instead of switching functions.'
576	+
577	+	call handleInfo("setCutoffs", errMsg)
578	+
579	+	defaultDoShift = .true.
580	+
581	+	endif
582	+
583	+	localError = 0
584	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
585	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
586	+	call setCutoffEAM( defaultRcut )
587	+	call setCutoffSC( defaultRcut )
588	+	call set_switch(defaultRsw, defaultRcut)
589	+	call setHmatDangerousRcutValue(defaultRcut)
590	+
591	+	haveDefaultCutoffs = .true.
592	+	haveGtypeCutoffMap = .false.
593	+
594	+	end subroutine setCutoffs
595	+
596	+	subroutine cWasLame()
597	+
598	+	VisitCutoffsAfterComputing = .true.
599	+	return
600	+
601	+	end subroutine cWasLame
602	+
603	+	subroutine setCutoffPolicy(cutPolicy)
604	+
605	+	integer, intent(in) :: cutPolicy
606	+
607	+	cutoffPolicy = cutPolicy
608	+	haveCutoffPolicy = .true.
609	+	haveGtypeCutoffMap = .false.
610	+
611	+	end subroutine setCutoffPolicy
612	+
613	+	subroutine setElectrostaticMethod( thisESM )
614	+
615	+	integer, intent(in) :: thisESM
616	+
617	+	electrostaticSummationMethod = thisESM
618	+	haveElectrostaticSummationMethod = .true.
619	+
620	+	end subroutine setElectrostaticMethod
621	+
622	+	subroutine setSkinThickness( thisSkin )
623	+
624	+	real(kind=dp), intent(in) :: thisSkin
625	+
626	+	skinThickness = thisSkin
627	+	haveSkinThickness = .true.
628	+	haveGtypeCutoffMap = .false.
629	+
630	+	end subroutine setSkinThickness
631	+
632	+	subroutine setSimVariables()
633	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
634	+	SIM_uses_EAM = SimUsesEAM()
635	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
636	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
637	+	SIM_uses_PBC = SimUsesPBC()
638	+	SIM_uses_SC = SimUsesSC()
639	+
640	+	haveSIMvariables = .true.
641	+
642	+	return
643	+	end subroutine setSimVariables
644	+
645	+	subroutine doReadyCheck(error)
646	+	integer, intent(out) :: error
647	+	integer :: myStatus
648	+
649	+	error = 0
650	+
651	+	if (.not. haveInteractionHash) then
652	+	call createInteractionHash()
653		endif
654
655	<	if (.not. haveSIMvariables) then
656	<	call setSimVariables()
655	>	if (.not. haveGtypeCutoffMap) then
656	>	call createGtypeCutoffMap()
657		endif
658
659	<	if (.not. haveRlist) then
660	<	write(default_error, *) 'rList has not been set in doForces!'
661	<	error = -1
662	<	return
659	>	if (VisitCutoffsAfterComputing) then
660	>	call set_switch(largestRcut, largestRcut)
661	>	call setHmatDangerousRcutValue(largestRcut)
662	>	call setCutoffEAM(largestRcut)
663	>	call setCutoffSC(largestRcut)
664	>	VisitCutoffsAfterComputing = .false.
665		endif
666
667	+	if (.not. haveSIMvariables) then
668	+	call setSimVariables()
669	+	endif
670	+
671		if (.not. haveNeighborList) then
672		write(default_error, *) 'neighbor list has not been initialized in doForces!'
673		error = -1
674		return
675		end if
676	<
676	>
677		if (.not. haveSaneForceField) then
678		write(default_error, *) 'Force Field is not sane in doForces!'
679		error = -1
680		return
681		end if
682	<
682	>
683		#ifdef IS_MPI
684		if (.not. isMPISimSet()) then
685		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 334 | Line 691 | contains
691		end subroutine doReadyCheck
692
693
694	<	subroutine init_FF(use_RF_c, thisStat)
694	>	subroutine init_FF(thisStat)
695
339	–	logical, intent(in) :: use_RF_c
340	–
696		integer, intent(out) :: thisStat
697		integer :: my_status, nMatches
698		integer, pointer :: MatchList(:) => null()
344	–	real(kind=dp) :: rcut, rrf, rt, dielect
699
700		!! assume things are copacetic, unless they aren't
701		thisStat = 0
702
349	–	!! Fortran's version of a cast:
350	–	FF_uses_RF = use_RF_c
351	–
703		!! init_FF is called *after* all of the atom types have been
704		!! defined in atype_module using the new_atype subroutine.
705		!!
#	Line 356 | Line 707 | contains
707		!! interactions are used by the force field.
708
709		FF_uses_DirectionalAtoms = .false.
359	–	FF_uses_LennardJones = .false.
360	–	FF_uses_Electrostatics = .false.
361	–	FF_uses_Charges = .false.
710		FF_uses_Dipoles = .false.
363	–	FF_uses_Sticky = .false.
364	–	FF_uses_StickyPower = .false.
711		FF_uses_GayBerne = .false.
712		FF_uses_EAM = .false.
713	<	FF_uses_Shapes = .false.
368	<	FF_uses_FLARB = .false.
713	>	FF_uses_SC = .false.
714
715		call getMatchingElementList(atypes, "is_Directional", .true., &
716		nMatches, MatchList)
717		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
718
374	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
375	–	nMatches, MatchList)
376	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
377	–
378	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
379	–	nMatches, MatchList)
380	–	if (nMatches .gt. 0) then
381	–	FF_uses_Electrostatics = .true.
382	–	endif
383	–
384	–	call getMatchingElementList(atypes, "is_Charge", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) then
387	–	FF_uses_Charges = .true.
388	–	FF_uses_Electrostatics = .true.
389	–	endif
390	–
719		call getMatchingElementList(atypes, "is_Dipole", .true., &
720		nMatches, MatchList)
721	<	if (nMatches .gt. 0) then
394	<	FF_uses_Dipoles = .true.
395	<	FF_uses_Electrostatics = .true.
396	<	FF_uses_DirectionalAtoms = .true.
397	<	endif
398	<
399	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
400	<	nMatches, MatchList)
401	<	if (nMatches .gt. 0) then
402	<	FF_uses_Quadrupoles = .true.
403	<	FF_uses_Electrostatics = .true.
404	<	FF_uses_DirectionalAtoms = .true.
405	<	endif
406	<
407	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
408	<	MatchList)
409	<	if (nMatches .gt. 0) then
410	<	FF_uses_Sticky = .true.
411	<	FF_uses_DirectionalAtoms = .true.
412	<	endif
413	<
414	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
415	<	MatchList)
416	<	if (nMatches .gt. 0) then
417	<	FF_uses_StickyPower = .true.
418	<	FF_uses_DirectionalAtoms = .true.
419	<	endif
721	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
722
723		call getMatchingElementList(atypes, "is_GayBerne", .true., &
724		nMatches, MatchList)
725	<	if (nMatches .gt. 0) then
424	<	FF_uses_GayBerne = .true.
425	<	FF_uses_DirectionalAtoms = .true.
426	<	endif
725	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
726
727		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
728		if (nMatches .gt. 0) FF_uses_EAM = .true.
729
730	<	call getMatchingElementList(atypes, "is_Shape", .true., &
731	<	nMatches, MatchList)
433	<	if (nMatches .gt. 0) then
434	<	FF_uses_Shapes = .true.
435	<	FF_uses_DirectionalAtoms = .true.
436	<	endif
730	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
731	>	if (nMatches .gt. 0) FF_uses_SC = .true.
732
438	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
439	–	nMatches, MatchList)
440	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
733
442	–	!! Assume sanity (for the sake of argument)
734		haveSaneForceField = .true.
735
445	–	!! check to make sure the FF_uses_RF setting makes sense
446	–
447	–	if (FF_uses_dipoles) then
448	–	if (FF_uses_RF) then
449	–	dielect = getDielect()
450	–	call initialize_rf(dielect)
451	–	endif
452	–	else
453	–	if (FF_uses_RF) then
454	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
455	–	thisStat = -1
456	–	haveSaneForceField = .false.
457	–	return
458	–	endif
459	–	endif
460	–
461	–	!sticky module does not contain check_sticky_FF anymore
462	–	!if (FF_uses_sticky) then
463	–	!   call check_sticky_FF(my_status)
464	–	!   if (my_status /= 0) then
465	–	!      thisStat = -1
466	–	!      haveSaneForceField = .false.
467	–	!      return
468	–	!   end if
469	–	!endif
470	–
736		if (FF_uses_EAM) then
737		call init_EAM_FF(my_status)
738		if (my_status /= 0) then
#	Line 478 | Line 743 | contains
743		end if
744		endif
745
481	–	if (FF_uses_GayBerne) then
482	–	call check_gb_pair_FF(my_status)
483	–	if (my_status .ne. 0) then
484	–	thisStat = -1
485	–	haveSaneForceField = .false.
486	–	return
487	–	endif
488	–	endif
489	–
490	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
491	–	endif
492	–
746		if (.not. haveNeighborList) then
747		!! Create neighbor lists
748		call expandNeighborList(nLocal, my_status)
#	Line 523 | Line 776 | contains
776
777		!! Stress Tensor
778		real( kind = dp), dimension(9) :: tau
779	<	real ( kind = dp ) :: pot
779	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
780		logical ( kind = 2) :: do_pot_c, do_stress_c
781		logical :: do_pot
782		logical :: do_stress
783		logical :: in_switching_region
784		#ifdef IS_MPI
785	<	real( kind = DP ) :: pot_local
785	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
786		integer :: nAtomsInRow
787		integer :: nAtomsInCol
788		integer :: nprocs
#	Line 544 | Line 797 | contains
797		integer :: nlist
798		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
799		real( kind = DP ) :: sw, dswdr, swderiv, mf
800	+	real( kind = DP ) :: rVal
801		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
802		real(kind=dp) :: rfpot, mu_i, virial
803	+	real(kind=dp):: rCut
804		integer :: me_i, me_j, n_in_i, n_in_j
805		logical :: is_dp_i
806		integer :: neighborListSize
#	Line 553 | Line 808 | contains
808		integer :: localError
809		integer :: propPack_i, propPack_j
810		integer :: loopStart, loopEnd, loop
811	+	integer :: iHash
812	+	integer :: i1
813	+
814
557	–	real(kind=dp) :: listSkin = 1.0
558	–
815		!! initialize local variables
816
817		#ifdef IS_MPI
#	Line 618 | Line 874 | contains
874		! (but only on the first time through):
875		if (loop .eq. loopStart) then
876		#ifdef IS_MPI
877	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
877	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
878		update_nlist)
879		#else
880	<	call checkNeighborList(nGroups, q_group, listSkin, &
880	>	call checkNeighborList(nGroups, q_group, skinThickness, &
881		update_nlist)
882		#endif
883		endif
#	Line 672 | Line 928 | contains
928		endif
929
930		#ifdef IS_MPI
931	+	me_j = atid_col(j)
932		call get_interatomic_vector(q_group_Row(:,i), &
933		q_group_Col(:,j), d_grp, rgrpsq)
934		#else
935	+	me_j = atid(j)
936		call get_interatomic_vector(q_group(:,i), &
937		q_group(:,j), d_grp, rgrpsq)
938	<	#endif
938	>	#endif
939
940	<	if (rgrpsq < rlistsq) then
940	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
941		if (update_nlist) then
942		nlist = nlist + 1
943
#	Line 699 | Line 957 | contains
957
958		list(nlist) = j
959		endif
960	+
961	+	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
962
963	<	if (loop .eq. PAIR_LOOP) then
964	<	vij = 0.0d0
965	<	fij(1:3) = 0.0d0
966	<	endif
967	<
968	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
969	<	in_switching_region)
970	<
971	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
972	<
973	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
974	<
975	<	atom1 = groupListRow(ia)
976	<
977	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
978	<
979	<	atom2 = groupListCol(jb)
980	<
981	<	if (skipThisPair(atom1, atom2)) cycle inner
982	<
983	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
984	<	d_atm(1:3) = d_grp(1:3)
985	<	ratmsq = rgrpsq
986	<	else
963	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
964	>	if (loop .eq. PAIR_LOOP) then
965	>	vij = 0.0_dp
966	>	fij(1) = 0.0_dp
967	>	fij(2) = 0.0_dp
968	>	fij(3) = 0.0_dp
969	>	endif
970	>
971	>	call get_switch(rgrpsq, sw, dswdr,rgrp, 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) = d_grp(1)
987	>	d_atm(2) = d_grp(2)
988	>	d_atm(3) = d_grp(3)
989	>	ratmsq = rgrpsq
990	>	else
991		#ifdef IS_MPI
992	<	call get_interatomic_vector(q_Row(:,atom1), &
993	<	q_Col(:,atom2), d_atm, ratmsq)
992	>	call get_interatomic_vector(q_Row(:,atom1), &
993	>	q_Col(:,atom2), d_atm, ratmsq)
994		#else
995	<	call get_interatomic_vector(q(:,atom1), &
996	<	q(:,atom2), d_atm, ratmsq)
995	>	call get_interatomic_vector(q(:,atom1), &
996	>	q(:,atom2), d_atm, ratmsq)
997		#endif
998	<	endif
999	<
1000	<	if (loop .eq. PREPAIR_LOOP) then
998	>	endif
999	>
1000	>	if (loop .eq. PREPAIR_LOOP) then
1001		#ifdef IS_MPI
1002	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1003	<	rgrpsq, d_grp, do_pot, do_stress, &
1004	<	eFrame, A, f, t, pot_local)
1002	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1003	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1004	>	eFrame, A, f, t, pot_local)
1005		#else
1006	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1007	<	rgrpsq, d_grp, do_pot, do_stress, &
1008	<	eFrame, A, f, t, pot)
1006	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1007	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1008	>	eFrame, A, f, t, pot)
1009		#endif
1010	<	else
1010	>	else
1011		#ifdef IS_MPI
1012	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1013	<	do_pot, &
1014	<	eFrame, A, f, t, pot_local, vpair, fpair)
1012	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1013	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1014	>	fpair, d_grp, rgrp, rCut)
1015		#else
1016	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1017	<	do_pot,  &
1018	<	eFrame, A, f, t, pot, vpair, fpair)
1016	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1017	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1018	>	d_grp, rgrp, rCut)
1019		#endif
1020	<
1021	<	vij = vij + vpair
1022	<	fij(1:3) = fij(1:3) + fpair(1:3)
1023	<	endif
1024	<	enddo inner
1025	<	enddo
1020	>	vij = vij + vpair
1021	>	fij(1) = fij(1) + fpair(1)
1022	>	fij(2) = fij(2) + fpair(2)
1023	>	fij(3) = fij(3) + fpair(3)
1024	>	endif
1025	>	enddo inner
1026	>	enddo
1027
1028	<	if (loop .eq. PAIR_LOOP) then
1029	<	if (in_switching_region) then
1030	<	swderiv = vij*dswdr/rgrp
1031	<	fij(1) = fij(1) + swderiv*d_grp(1)
1032	<	fij(2) = fij(2) + swderiv*d_grp(2)
1033	<	fij(3) = fij(3) + swderiv*d_grp(3)
1034	<
1035	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
1036	<	atom1=groupListRow(ia)
1037	<	mf = mfactRow(atom1)
1028	>	if (loop .eq. PAIR_LOOP) then
1029	>	if (in_switching_region) then
1030	>	swderiv = vij*dswdr/rgrp
1031	>	fij(1) = fij(1) + swderiv*d_grp(1)
1032	>	fij(2) = fij(2) + swderiv*d_grp(2)
1033	>	fij(3) = fij(3) + swderiv*d_grp(3)
1034	>
1035	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1036	>	atom1=groupListRow(ia)
1037	>	mf = mfactRow(atom1)
1038		#ifdef IS_MPI
1039	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1040	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1041	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1039	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1040	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1041	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1042		#else
1043	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1044	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1045	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1043	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1044	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1045	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1046		#endif
1047	<	enddo
1048	<
1049	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1050	<	atom2=groupListCol(jb)
1051	<	mf = mfactCol(atom2)
1047	>	enddo
1048	>
1049	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1050	>	atom2=groupListCol(jb)
1051	>	mf = mfactCol(atom2)
1052		#ifdef IS_MPI
1053	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1054	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1055	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1053	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1054	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1055	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1056		#else
1057	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1058	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1059	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1057	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1058	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1059	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1060		#endif
1061	<	enddo
1062	<	endif
1061	>	enddo
1062	>	endif
1063
1064	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1064	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1065	>	endif
1066		endif
1067	<	end if
1067	>	endif
1068		enddo
1069	+
1070		enddo outer
1071
1072		if (update_nlist) then
#	Line 859 | Line 1126 | contains
1126
1127		if (do_pot) then
1128		! scatter/gather pot_row into the members of my column
1129	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1130	<
1129	>	do i = 1,LR_POT_TYPES
1130	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1131	>	end do
1132		! scatter/gather pot_local into all other procs
1133		! add resultant to get total pot
1134		do i = 1, nlocal
1135	<	pot_local = pot_local + pot_Temp(i)
1135	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1136	>	+ pot_Temp(1:LR_POT_TYPES,i)
1137		enddo
1138
1139		pot_Temp = 0.0_DP
1140	<
1141	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1140	>	do i = 1,LR_POT_TYPES
1141	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1142	>	end do
1143		do i = 1, nlocal
1144	<	pot_local = pot_local + pot_Temp(i)
1144	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1145	>	+ pot_Temp(1:LR_POT_TYPES,i)
1146		enddo
1147
1148		endif
1149		#endif
1150
1151	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1151	>	if (SIM_requires_postpair_calc) then
1152	>	do i = 1, nlocal
1153	>
1154	>	! we loop only over the local atoms, so we don't need row and column
1155	>	! lookups for the types
1156	>
1157	>	me_i = atid(i)
1158	>
1159	>	! is the atom electrostatic?  See if it would have an
1160	>	! electrostatic interaction with itself
1161	>	iHash = InteractionHash(me_i,me_i)
1162
1163	<	if (FF_uses_RF .and. SIM_uses_RF) then
883	<
1163	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1164		#ifdef IS_MPI
1165	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1166	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
887	<	do i = 1,nlocal
888	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
889	<	end do
890	<	#endif
891	<
892	<	do i = 1, nLocal
893	<
894	<	rfpot = 0.0_DP
895	<	#ifdef IS_MPI
896	<	me_i = atid_row(i)
1165	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1166	>	t, do_pot)
1167		#else
1168	<	me_i = atid(i)
1168	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1169	>	t, do_pot)
1170		#endif
1171	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1171	>	endif
1172	>
1173	>
1174	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1175
1176	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1177	<
1178	<	mu_i = getDipoleMoment(me_i)
1179	<
1180	<	!! The reaction field needs to include a self contribution
1181	<	!! to the field:
1182	<	call accumulate_self_rf(i, mu_i, eFrame)
1183	<	!! Get the reaction field contribution to the
1184	<	!! potential and torques:
1185	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1176	>	! loop over the excludes to accumulate RF stuff we've
1177	>	! left out of the normal pair loop
1178	>
1179	>	do i1 = 1, nSkipsForAtom(i)
1180	>	j = skipsForAtom(i, i1)
1181	>
1182	>	! prevent overcounting of the skips
1183	>	if (i.lt.j) then
1184	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1185	>	rVal = sqrt(ratmsq)
1186	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1187		#ifdef IS_MPI
1188	<	pot_local = pot_local + rfpot
1188	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1189	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1190		#else
1191	<	pot = pot + rfpot
1192	<
1191	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1192	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1193		#endif
1194	<	endif
1195	<	enddo
1196	<	endif
1194	>	endif
1195	>	enddo
1196	>	endif
1197	>	enddo
1198		endif
1199	<
923	<
1199	>
1200		#ifdef IS_MPI
1201	<
1201	>
1202		if (do_pot) then
1203	<	pot = pot + pot_local
1204	<	!! we assume the c code will do the allreduce to get the total potential
1205	<	!! we could do it right here if we needed to...
1203	>	#ifdef SINGLE_PRECISION
1204	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1205	>	mpi_comm_world,mpi_err)
1206	>	#else
1207	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1208	>	mpi_comm_world,mpi_err)
1209	>	#endif
1210		endif
1211	<
1211	>
1212		if (do_stress) then
1213	+	#ifdef SINGLE_PRECISION
1214	+	call mpi_allreduce(tau_Temp, tau, 9,mpi_real,mpi_sum, &
1215	+	mpi_comm_world,mpi_err)
1216	+	call mpi_allreduce(virial_Temp, virial,1,mpi_real,mpi_sum, &
1217	+	mpi_comm_world,mpi_err)
1218	+	#else
1219		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1220		mpi_comm_world,mpi_err)
1221		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1222		mpi_comm_world,mpi_err)
1223	+	#endif
1224		endif
1225	<
1225	>
1226		#else
1227	<
1227	>
1228		if (do_stress) then
1229		tau = tau_Temp
1230		virial = virial_Temp
1231		endif
1232	<
1232	>
1233		#endif
1234	<
1234	>
1235		end subroutine do_force_loop
1236
1237		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1238	<	eFrame, A, f, t, pot, vpair, fpair)
1238	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1239
1240	<	real( kind = dp ) :: pot, vpair, sw
1240	>	real( kind = dp ) :: vpair, sw
1241	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1242		real( kind = dp ), dimension(3) :: fpair
1243		real( kind = dp ), dimension(nLocal)   :: mfact
1244		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 961 | Line 1249 | contains
1249		logical, intent(inout) :: do_pot
1250		integer, intent(in) :: i, j
1251		real ( kind = dp ), intent(inout) :: rijsq
1252	<	real ( kind = dp )                :: r
1252	>	real ( kind = dp ), intent(inout) :: r_grp
1253		real ( kind = dp ), intent(inout) :: d(3)
1254	<	real ( kind = dp ) :: ebalance
1254	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1255	>	real ( kind = dp ), intent(inout) :: rCut
1256	>	real ( kind = dp ) :: r
1257	>	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1258		integer :: me_i, me_j
1259	+	integer :: k
1260
1261	<	integer :: iMap
1261	>	integer :: iHash
1262
1263		r = sqrt(rijsq)
1264	<	vpair = 0.0d0
1265	<	fpair(1:3) = 0.0d0
1264	>
1265	>	vpair = 0.0_dp
1266	>	fpair(1:3) = 0.0_dp
1267
1268		#ifdef IS_MPI
1269		me_i = atid_row(i)
#	Line 980 | Line 1273 | contains
1273		me_j = atid(j)
1274		#endif
1275
1276	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1277	<
1278	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1279	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1276	>	iHash = InteractionHash(me_i, me_j)
1277	>
1278	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1279	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1280	>	pot(VDW_POT), f, do_pot)
1281		endif
1282	<
1283	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1284	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1285	<	pot, eFrame, f, t, do_pot)
992	<
993	<	if (FF_uses_RF .and. SIM_uses_RF) then
994	<
995	<	! CHECK ME (RF needs to know about all electrostatic types)
996	<	call accumulate_rf(i, j, r, eFrame, sw)
997	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
998	<	endif
999	<
1282	>
1283	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1284	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1285	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1286		endif
1287	<
1288	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1287	>
1288	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1289		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1290	<	pot, A, f, t, do_pot)
1290	>	pot(HB_POT), A, f, t, do_pot)
1291		endif
1292	<
1293	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1292	>
1293	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1294		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1295	<	pot, A, f, t, do_pot)
1295	>	pot(HB_POT), A, f, t, do_pot)
1296		endif
1297	<
1298	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1297	>
1298	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1299		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1300	<	pot, A, f, t, do_pot)
1300	>	pot(VDW_POT), A, f, t, do_pot)
1301		endif
1302
1303	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1304	<	call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1305	<	pot, A, f, t, do_pot)
1303	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1304	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1305	>	pot(VDW_POT), A, f, t, do_pot)
1306		endif
1307	<
1308	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1309	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1310	<	do_pot)
1307	>
1308	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1309	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1310	>	pot(METALLIC_POT), f, do_pot)
1311		endif
1312	<
1313	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1312	>
1313	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1314		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1315	<	pot, A, f, t, do_pot)
1315	>	pot(VDW_POT), A, f, t, do_pot)
1316		endif
1317	<
1318	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1317	>
1318	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1319		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1320	<	pot, A, f, t, do_pot)
1320	>	pot(VDW_POT), A, f, t, do_pot)
1321		endif
1322	<
1322	>
1323	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1324	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1325	>	pot(METALLIC_POT), f, do_pot)
1326	>	endif
1327	>
1328		end subroutine do_pair
1329
1330	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1330	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1331		do_pot, do_stress, eFrame, A, f, t, pot)
1332
1333	<	real( kind = dp ) :: pot, sw
1333	>	real( kind = dp ) :: sw
1334	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1335		real( kind = dp ), dimension(9,nLocal) :: eFrame
1336		real (kind=dp), dimension(9,nLocal) :: A
1337		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1047 | Line 1339 | contains
1339
1340		logical, intent(inout) :: do_pot, do_stress
1341		integer, intent(in) :: i, j
1342	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1342	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1343		real ( kind = dp )                :: r, rc
1344		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1345
1346	<	integer :: me_i, me_j, iMap
1346	>	integer :: me_i, me_j, iHash
1347
1348	+	r = sqrt(rijsq)
1349	+
1350		#ifdef IS_MPI
1351		me_i = atid_row(i)
1352		me_j = atid_col(j)
#	Line 1061 | Line 1355 | contains
1355		me_j = atid(j)
1356		#endif
1357
1358	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1358	>	iHash = InteractionHash(me_i, me_j)
1359
1360	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1361	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1360	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1361	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1362		endif
1363	+
1364	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1365	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1366	+	endif
1367
1368		end subroutine do_prepair
1369
1370
1371		subroutine do_preforce(nlocal,pot)
1372		integer :: nlocal
1373	<	real( kind = dp ) :: pot
1373	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1374
1375		if (FF_uses_EAM .and. SIM_uses_EAM) then
1376	<	call calc_EAM_preforce_Frho(nlocal,pot)
1376	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1377		endif
1378	<
1379	<
1378	>	if (FF_uses_SC .and. SIM_uses_SC) then
1379	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1380	>	endif
1381		end subroutine do_preforce
1382
1383
#	Line 1090 | Line 1389 | contains
1389		real( kind = dp ) :: d(3), scaled(3)
1390		integer i
1391
1392	<	d(1:3) = q_j(1:3) - q_i(1:3)
1392	>	d(1) = q_j(1) - q_i(1)
1393	>	d(2) = q_j(2) - q_i(2)
1394	>	d(3) = q_j(3) - q_i(3)
1395
1396		! Wrap back into periodic box if necessary
1397		if ( SIM_uses_PBC ) then
1398
1399		if( .not.boxIsOrthorhombic ) then
1400		! calc the scaled coordinates.
1401	+	! scaled = matmul(HmatInv, d)
1402
1403	<	scaled = matmul(HmatInv, d)
1404	<
1403	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1404	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1405	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1406	>
1407		! wrap the scaled coordinates
1408
1409	<	scaled = scaled  - anint(scaled)
1409	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1410	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1411	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1412
1107	–
1413		! calc the wrapped real coordinates from the wrapped scaled
1414		! coordinates
1415	+	! d = matmul(Hmat,scaled)
1416	+	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1417	+	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1418	+	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1419
1111	–	d = matmul(Hmat,scaled)
1112	–
1420		else
1421		! calc the scaled coordinates.
1422
1423	<	do i = 1, 3
1424	<	scaled(i) = d(i) * HmatInv(i,i)
1423	>	scaled(1) = d(1) * HmatInv(1,1)
1424	>	scaled(2) = d(2) * HmatInv(2,2)
1425	>	scaled(3) = d(3) * HmatInv(3,3)
1426	>
1427	>	! wrap the scaled coordinates
1428	>
1429	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1430	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1431	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1432
1433	<	! wrap the scaled coordinates
1433	>	! calc the wrapped real coordinates from the wrapped scaled
1434	>	! coordinates
1435
1436	<	scaled(i) = scaled(i) - anint(scaled(i))
1436	>	d(1) = scaled(1)*Hmat(1,1)
1437	>	d(2) = scaled(2)*Hmat(2,2)
1438	>	d(3) = scaled(3)*Hmat(3,3)
1439
1123	–	! calc the wrapped real coordinates from the wrapped scaled
1124	–	! coordinates
1125	–
1126	–	d(i) = scaled(i)*Hmat(i,i)
1127	–	enddo
1440		endif
1441
1442		endif
1443
1444	<	r_sq = dot_product(d,d)
1444	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1445
1446		end subroutine get_interatomic_vector
1447
#	Line 1161 | Line 1473 | contains
1473		pot_Col = 0.0_dp
1474		pot_Temp = 0.0_dp
1475
1164	–	rf_Row = 0.0_dp
1165	–	rf_Col = 0.0_dp
1166	–	rf_Temp = 0.0_dp
1167	–
1476		#endif
1477
1478		if (FF_uses_EAM .and. SIM_uses_EAM) then
1479		call clean_EAM()
1480		endif
1481
1174	–	rf = 0.0_dp
1482		tau_Temp = 0.0_dp
1483		virial_Temp = 0.0_dp
1484		end subroutine zero_work_arrays
#	Line 1260 | Line 1567 | contains
1567
1568		function FF_UsesDirectionalAtoms() result(doesit)
1569		logical :: doesit
1570	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1264	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1265	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1570	>	doesit = FF_uses_DirectionalAtoms
1571		end function FF_UsesDirectionalAtoms
1572
1573		function FF_RequiresPrepairCalc() result(doesit)
1574		logical :: doesit
1575	<	doesit = FF_uses_EAM
1575	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1576	>	.or. FF_uses_MEAM
1577		end function FF_RequiresPrepairCalc
1578
1273	–	function FF_RequiresPostpairCalc() result(doesit)
1274	–	logical :: doesit
1275	–	doesit = FF_uses_RF
1276	–	end function FF_RequiresPostpairCalc
1277	–
1579		#ifdef PROFILE
1580		function getforcetime() result(totalforcetime)
1581		real(kind=dp) :: totalforcetime

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