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Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2282 by chuckv, Tue Sep 6 17:32:42 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.9 2005-01-12 22:40:37 gezelter Exp $, $Date: 2005-01-12 22:40:37 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $
48	>	!! @version $Id: doForces.F90,v 1.36 2005-09-06 17:32:42 chuckv Exp $, $Date: 2005-09-06 17:32:42 $, $Name: not supported by cvs2svn $, $Revision: 1.36 $
49
50
51		module doForces
#	Line 57 | Line 57 | module doForces
57		use neighborLists
58		use lj
59		use sticky
60	<	use dipole_dipole
61	<	use charge_charge
60	>	use electrostatic_module
61		use reaction_field
62		use gb_pair
63		use shapes
#	Line 74 | 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
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
81	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
84	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>	logical, save :: haveRlist = .false.
89	>
90		logical, save :: FF_uses_DirectionalAtoms
91	<	logical, save :: FF_uses_LennardJones
89	<	logical, save :: FF_uses_Electrostatic
90	<	logical, save :: FF_uses_charges
91	<	logical, save :: FF_uses_dipoles
92	<	logical, save :: FF_uses_sticky
91	>	logical, save :: FF_uses_Dipoles
92		logical, save :: FF_uses_GayBerne
93		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
94		logical, save :: FF_uses_RF
95
96		logical, save :: SIM_uses_DirectionalAtoms
100	–	logical, save :: SIM_uses_LennardJones
101	–	logical, save :: SIM_uses_Electrostatics
102	–	logical, save :: SIM_uses_Charges
103	–	logical, save :: SIM_uses_Dipoles
104	–	logical, save :: SIM_uses_Sticky
105	–	logical, save :: SIM_uses_GayBerne
97		logical, save :: SIM_uses_EAM
107	–	logical, save :: SIM_uses_Shapes
108	–	logical, save :: SIM_uses_FLARB
98		logical, save :: SIM_uses_RF
99		logical, save :: SIM_requires_postpair_calc
100		logical, save :: SIM_requires_prepair_calc
101		logical, save :: SIM_uses_PBC
113	–	logical, save :: SIM_uses_molecular_cutoffs
102
103	<	real(kind=dp), save :: rlist, rlistsq
103	>	integer, save :: corrMethod
104
105		public :: init_FF
106	+	public :: setDefaultCutoffs
107		public :: do_force_loop
108	<	public :: setRlistDF
108	>	public :: createInteractionHash
109	>	public :: createGtypeCutoffMap
110	>	public :: getStickyCut
111	>	public :: getStickyPowerCut
112	>	public :: getGayBerneCut
113	>	public :: getEAMCut
114	>	public :: getShapeCut
115
116		#ifdef PROFILE
117		public :: getforcetime
#	Line 124 | Line 119 | module doForces
119		real :: forceTimeInitial, forceTimeFinal
120		integer :: nLoops
121		#endif
122	+
123	+	!! Variables for cutoff mapping and interaction mapping
124	+	! Bit hash to determine pair-pair interactions.
125	+	integer, dimension(:,:), allocatable :: InteractionHash
126	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
127	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
128	+	integer, dimension(:), allocatable :: groupToGtype
129	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
130	+	type ::gtypeCutoffs
131	+	real(kind=dp) :: rcut
132	+	real(kind=dp) :: rcutsq
133	+	real(kind=dp) :: rlistsq
134	+	end type gtypeCutoffs
135	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
136
137	<	type :: Properties
138	<	logical :: is_Directional   = .false.
139	<	logical :: is_LennardJones  = .false.
131	<	logical :: is_Electrostatic = .false.
132	<	logical :: is_Charge        = .false.
133	<	logical :: is_Dipole        = .false.
134	<	logical :: is_Sticky        = .false.
135	<	logical :: is_GayBerne      = .false.
136	<	logical :: is_EAM           = .false.
137	<	logical :: is_Shape         = .false.
138	<	logical :: is_FLARB         = .false.
139	<	end type Properties
140	<
141	<	type(Properties), dimension(:),allocatable :: PropertyMap
142	<
137	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
138	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
139	>
140		contains
141
142	<	subroutine setRlistDF( this_rlist )
146	<
147	<	real(kind=dp) :: this_rlist
148	<
149	<	rlist = this_rlist
150	<	rlistsq = rlist * rlist
151	<
152	<	haveRlist = .true.
153	<
154	<	end subroutine setRlistDF
155	<
156	<	subroutine createPropertyMap(status)
142	>	subroutine createInteractionHash(status)
143		integer :: nAtypes
144	<	integer :: status
144	>	integer, intent(out) :: status
145		integer :: i
146	<	logical :: thisProperty
147	<	real (kind=DP) :: thisDPproperty
146	>	integer :: j
147	>	integer :: iHash
148	>	!! Test Types
149	>	logical :: i_is_LJ
150	>	logical :: i_is_Elect
151	>	logical :: i_is_Sticky
152	>	logical :: i_is_StickyP
153	>	logical :: i_is_GB
154	>	logical :: i_is_EAM
155	>	logical :: i_is_Shape
156	>	logical :: j_is_LJ
157	>	logical :: j_is_Elect
158	>	logical :: j_is_Sticky
159	>	logical :: j_is_StickyP
160	>	logical :: j_is_GB
161	>	logical :: j_is_EAM
162	>	logical :: j_is_Shape
163	>	real(kind=dp) :: myRcut
164
165	<	status = 0
165	>	status = 0
166
167	+	if (.not. associated(atypes)) then
168	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
169	+	status = -1
170	+	return
171	+	endif
172	+
173		nAtypes = getSize(atypes)
174	<
174	>
175		if (nAtypes == 0) then
176		status = -1
177		return
178		end if
179	<
180	<	if (.not. allocated(PropertyMap)) then
181	<	allocate(PropertyMap(nAtypes))
179	>
180	>	if (.not. allocated(InteractionHash)) then
181	>	allocate(InteractionHash(nAtypes,nAtypes))
182		endif
183
184	+	if (.not. allocated(atypeMaxCutoff)) then
185	+	allocate(atypeMaxCutoff(nAtypes))
186	+	endif
187	+
188		do i = 1, nAtypes
189	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
190	<	PropertyMap(i)%is_Directional = thisProperty
189	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
190	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
191	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
192	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
193	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
194	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
195	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
196
197	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
181	<	PropertyMap(i)%is_LennardJones = thisProperty
182	<
183	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
184	<	PropertyMap(i)%is_Electrostatic = thisProperty
197	>	do j = i, nAtypes
198
199	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
200	<	PropertyMap(i)%is_Charge = thisProperty
188	<
189	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
190	<	PropertyMap(i)%is_Dipole = thisProperty
199	>	iHash = 0
200	>	myRcut = 0.0_dp
201
202	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
203	<	PropertyMap(i)%is_Sticky = thisProperty
202	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
203	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
204	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
205	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
206	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
207	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
208	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
209
210	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
211	<	PropertyMap(i)%is_GayBerne = thisProperty
210	>	if (i_is_LJ .and. j_is_LJ) then
211	>	iHash = ior(iHash, LJ_PAIR)
212	>	endif
213	>
214	>	if (i_is_Elect .and. j_is_Elect) then
215	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
216	>	endif
217	>
218	>	if (i_is_Sticky .and. j_is_Sticky) then
219	>	iHash = ior(iHash, STICKY_PAIR)
220	>	endif
221
222	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
223	<	PropertyMap(i)%is_EAM = thisProperty
222	>	if (i_is_StickyP .and. j_is_StickyP) then
223	>	iHash = ior(iHash, STICKYPOWER_PAIR)
224	>	endif
225
226	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
227	<	PropertyMap(i)%is_Shape = thisProperty
226	>	if (i_is_EAM .and. j_is_EAM) then
227	>	iHash = ior(iHash, EAM_PAIR)
228	>	endif
229
230	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
231	<	PropertyMap(i)%is_FLARB = thisProperty
230	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
231	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
232	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
233	>
234	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
235	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
236	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
237	>
238	>
239	>	InteractionHash(i,j) = iHash
240	>	InteractionHash(j,i) = iHash
241	>
242	>	end do
243	>
244		end do
245
246	<	havePropertyMap = .true.
246	>	haveInteractionHash = .true.
247	>	end subroutine createInteractionHash
248
249	<	end subroutine createPropertyMap
249	>	subroutine createGtypeCutoffMap(stat)
250
251	+	integer, intent(out), optional :: stat
252	+	logical :: i_is_LJ
253	+	logical :: i_is_Elect
254	+	logical :: i_is_Sticky
255	+	logical :: i_is_StickyP
256	+	logical :: i_is_GB
257	+	logical :: i_is_EAM
258	+	logical :: i_is_Shape
259	+
260	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
261	+	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
262	+	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
263	+	real(kind=dp) :: biggestAtypeCutoff
264	+
265	+	stat = 0
266	+	if (.not. haveInteractionHash) then
267	+	call createInteractionHash(myStatus)
268	+	if (myStatus .ne. 0) then
269	+	write(default_error, *) 'createInteractionHash failed in doForces!'
270	+	stat = -1
271	+	return
272	+	endif
273	+	endif
274	+
275	+	nAtypes = getSize(atypes)
276	+
277	+	do i = 1, nAtypes
278	+	if (SimHasAtype(i)) then
279	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
280	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
281	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
282	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
283	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
284	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
285	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
286	+
287	+	atypeMaxCutoff(i) = 0.0_dp
288	+	if (i_is_LJ) then
289	+	thisRcut = getSigma(i) * 2.5_dp
290	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
291	+	endif
292	+	if (i_is_Elect) then
293	+	thisRcut = defaultRcut
294	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
295	+	endif
296	+	if (i_is_Sticky) then
297	+	thisRcut = getStickyCut(i)
298	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299	+	endif
300	+	if (i_is_StickyP) then
301	+	thisRcut = getStickyPowerCut(i)
302	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303	+	endif
304	+	if (i_is_GB) then
305	+	thisRcut = getGayBerneCut(i)
306	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307	+	endif
308	+	if (i_is_EAM) then
309	+	thisRcut = getEAMCut(i)
310	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311	+	endif
312	+	if (i_is_Shape) then
313	+	thisRcut = getShapeCut(i)
314	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
315	+	endif
316	+
317	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
318	+	biggestAtypeCutoff = atypeMaxCutoff(i)
319	+	endif
320	+	endif
321	+	enddo
322	+
323	+	nGroupTypes = 0
324	+
325	+	istart = 1
326	+	#ifdef IS_MPI
327	+	iend = nGroupsInRow
328	+	#else
329	+	iend = nGroups
330	+	#endif
331	+
332	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
333	+	if(.not.allocated(groupToGtype)) then
334	+	allocate(groupToGtype(iend))
335	+	allocate(groupMaxCutoff(iend))
336	+	allocate(gtypeMaxCutoff(iend))
337	+	endif
338	+	!! first we do a single loop over the cutoff groups to find the
339	+	!! largest cutoff for any atypes present in this group.  We also
340	+	!! create gtypes at this point.
341	+
342	+	tol = 1.0d-6
343	+
344	+	do i = istart, iend
345	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
346	+	groupMaxCutoff(i) = 0.0_dp
347	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
348	+	atom1 = groupListRow(ia)
349	+	#ifdef IS_MPI
350	+	me_i = atid_row(atom1)
351	+	#else
352	+	me_i = atid(atom1)
353	+	#endif
354	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
355	+	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
356	+	endif
357	+	enddo
358	+	if (nGroupTypes.eq.0) then
359	+	nGroupTypes = nGroupTypes + 1
360	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
361	+	groupToGtype(i) = nGroupTypes
362	+	else
363	+	do g = 1, nGroupTypes
364	+	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then
365	+	nGroupTypes = nGroupTypes + 1
366	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
367	+	groupToGtype(i) = nGroupTypes
368	+	else
369	+	groupToGtype(i) = g
370	+	endif
371	+	enddo
372	+	endif
373	+	enddo
374	+
375	+	!! allocate the gtypeCutoffMap here.
376	+	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
377	+	!! then we do a double loop over all the group TYPES to find the cutoff
378	+	!! map between groups of two types
379	+
380	+	do i = 1, nGroupTypes
381	+	do j = 1, nGroupTypes
382	+
383	+	select case(cutoffPolicy)
384	+	case(TRADITIONAL_CUTOFF_POLICY)
385	+	thisRcut = maxval(gtypeMaxCutoff)
386	+	case(MIX_CUTOFF_POLICY)
387	+	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
388	+	case(MAX_CUTOFF_POLICY)
389	+	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
390	+	case default
391	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
392	+	return
393	+	end select
394	+	gtypeCutoffMap(i,j)%rcut = thisRcut
395	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
396	+	skin = defaultRlist - defaultRcut
397	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
398	+	enddo
399	+	enddo
400	+
401	+	haveGtypeCutoffMap = .true.
402	+
403	+	end subroutine createGtypeCutoffMap
404	+
405	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
406	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
407	+	integer, intent(in) :: cutPolicy
408	+
409	+	defaultRcut = defRcut
410	+	defaultRsw = defRsw
411	+	defaultRlist = defRlist
412	+	cutoffPolicy = cutPolicy
413	+	end subroutine setDefaultCutoffs
414	+
415	+	subroutine setCutoffPolicy(cutPolicy)
416	+
417	+	integer, intent(in) :: cutPolicy
418	+	cutoffPolicy = cutPolicy
419	+	call createGtypeCutoffMap()
420	+
421	+	end subroutine setCutoffPolicy
422	+
423	+
424		subroutine setSimVariables()
425		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
214	–	SIM_uses_LennardJones = SimUsesLennardJones()
215	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
216	–	SIM_uses_Charges = SimUsesCharges()
217	–	SIM_uses_Dipoles = SimUsesDipoles()
218	–	SIM_uses_Sticky = SimUsesSticky()
219	–	SIM_uses_GayBerne = SimUsesGayBerne()
426		SIM_uses_EAM = SimUsesEAM()
221	–	SIM_uses_Shapes = SimUsesShapes()
222	–	SIM_uses_FLARB = SimUsesFLARB()
427		SIM_uses_RF = SimUsesRF()
428		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
429		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 236 | Line 440 | contains
440		integer :: myStatus
441
442		error = 0
239	–
240	–	if (.not. havePropertyMap) then
443
444	<	myStatus = 0
444	>	if (.not. haveInteractionHash) then
445	>	myStatus = 0
446	>	call createInteractionHash(myStatus)
447	>	if (myStatus .ne. 0) then
448	>	write(default_error, *) 'createInteractionHash failed in doForces!'
449	>	error = -1
450	>	return
451	>	endif
452	>	endif
453
454	<	call createPropertyMap(myStatus)
455	<
454	>	if (.not. haveGtypeCutoffMap) then
455	>	myStatus = 0
456	>	call createGtypeCutoffMap(myStatus)
457		if (myStatus .ne. 0) then
458	<	write(default_error, *) 'createPropertyMap failed in doForces!'
458	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
459		error = -1
460		return
461		endif
#	Line 254 | Line 465 | contains
465		call setSimVariables()
466		endif
467
468	<	if (.not. haveRlist) then
469	<	write(default_error, *) 'rList has not been set in doForces!'
470	<	error = -1
471	<	return
472	<	endif
468	>	!  if (.not. haveRlist) then
469	>	!     write(default_error, *) 'rList has not been set in doForces!'
470	>	!     error = -1
471	>	!     return
472	>	!  endif
473
474		if (.not. haveNeighborList) then
475		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 281 | Line 492 | contains
492		#endif
493		return
494		end subroutine doReadyCheck
284	–
495
286	–	subroutine init_FF(use_RF_c, thisStat)
496
497	<	logical, intent(in) :: use_RF_c
497	>	subroutine init_FF(use_RF, use_UW, use_DW, thisStat)
498
499	+	logical, intent(in) :: use_RF
500	+	logical, intent(in) :: use_UW
501	+	logical, intent(in) :: use_DW
502		integer, intent(out) :: thisStat
503		integer :: my_status, nMatches
504	+	integer :: corrMethod
505		integer, pointer :: MatchList(:) => null()
506		real(kind=dp) :: rcut, rrf, rt, dielect
507
#	Line 296 | Line 509 | contains
509		thisStat = 0
510
511		!! Fortran's version of a cast:
512	<	FF_uses_RF = use_RF_c
512	>	FF_uses_RF = use_RF
513	>
514	>	!! set the electrostatic correction method
515	>	if (use_UW) then
516	>	corrMethod = 1
517	>	elseif (use_DW) then
518	>	corrMethod = 2
519	>	else
520	>	corrMethod = 0
521	>	endif
522
523		!! init_FF is called *after* all of the atom types have been
524		!! defined in atype_module using the new_atype subroutine.
525		!!
526		!! this will scan through the known atypes and figure out what
527		!! interactions are used by the force field.
528	<
528	>
529		FF_uses_DirectionalAtoms = .false.
308	–	FF_uses_LennardJones = .false.
309	–	FF_uses_Electrostatic = .false.
310	–	FF_uses_Charges = .false.
530		FF_uses_Dipoles = .false.
312	–	FF_uses_Sticky = .false.
531		FF_uses_GayBerne = .false.
532		FF_uses_EAM = .false.
533	<	FF_uses_Shapes = .false.
316	<	FF_uses_FLARB = .false.
317	<
533	>
534		call getMatchingElementList(atypes, "is_Directional", .true., &
535		nMatches, MatchList)
536		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
537
322	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
323	–	nMatches, MatchList)
324	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
325	–
326	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
327	–	nMatches, MatchList)
328	–	if (nMatches .gt. 0) then
329	–	FF_uses_Electrostatic = .true.
330	–	endif
331	–
332	–	call getMatchingElementList(atypes, "is_Charge", .true., &
333	–	nMatches, MatchList)
334	–	if (nMatches .gt. 0) then
335	–	FF_uses_charges = .true.
336	–	FF_uses_electrostatic = .true.
337	–	endif
338	–
538		call getMatchingElementList(atypes, "is_Dipole", .true., &
539		nMatches, MatchList)
540	<	if (nMatches .gt. 0) then
342	<	FF_uses_dipoles = .true.
343	<	FF_uses_electrostatic = .true.
344	<	FF_uses_DirectionalAtoms = .true.
345	<	endif
540	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
541
347	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
348	–	MatchList)
349	–	if (nMatches .gt. 0) then
350	–	FF_uses_Sticky = .true.
351	–	FF_uses_DirectionalAtoms = .true.
352	–	endif
353	–
542		call getMatchingElementList(atypes, "is_GayBerne", .true., &
543		nMatches, MatchList)
544	<	if (nMatches .gt. 0) then
545	<	FF_uses_GayBerne = .true.
358	<	FF_uses_DirectionalAtoms = .true.
359	<	endif
360	<
544	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
545	>
546		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
547		if (nMatches .gt. 0) FF_uses_EAM = .true.
363	–
364	–	call getMatchingElementList(atypes, "is_Shape", .true., &
365	–	nMatches, MatchList)
366	–	if (nMatches .gt. 0) then
367	–	FF_uses_Shapes = .true.
368	–	FF_uses_DirectionalAtoms = .true.
369	–	endif
548
371	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
372	–	nMatches, MatchList)
373	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
549
375	–	!! Assume sanity (for the sake of argument)
550		haveSaneForceField = .true.
551	<
551	>
552		!! check to make sure the FF_uses_RF setting makes sense
553	<
554	<	if (FF_uses_dipoles) then
553	>
554	>	if (FF_uses_Dipoles) then
555		if (FF_uses_RF) then
556		dielect = getDielect()
557		call initialize_rf(dielect)
#	Line 389 | Line 563 | contains
563		haveSaneForceField = .false.
564		return
565		endif
566	<	endif
566	>	endif
567
394	–	!sticky module does not contain check_sticky_FF anymore
395	–	!if (FF_uses_sticky) then
396	–	!   call check_sticky_FF(my_status)
397	–	!   if (my_status /= 0) then
398	–	!      thisStat = -1
399	–	!      haveSaneForceField = .false.
400	–	!      return
401	–	!   end if
402	–	!endif
403	–
568		if (FF_uses_EAM) then
569	<	call init_EAM_FF(my_status)
569	>	call init_EAM_FF(my_status)
570		if (my_status /= 0) then
571		write(default_error, *) "init_EAM_FF returned a bad status"
572		thisStat = -1
#	Line 420 | Line 584 | contains
584		endif
585		endif
586
423	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
424	–	endif
425	–
587		if (.not. haveNeighborList) then
588		!! Create neighbor lists
589		call expandNeighborList(nLocal, my_status)
#	Line 432 | Line 593 | contains
593		return
594		endif
595		haveNeighborList = .true.
596	<	endif
597	<
596	>	endif
597	>
598		end subroutine init_FF
438	–
599
600	+
601		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
602		!------------------------------------------------------------->
603		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 486 | Line 647 | contains
647		integer :: localError
648		integer :: propPack_i, propPack_j
649		integer :: loopStart, loopEnd, loop
650	<
650	>	integer :: iHash
651		real(kind=dp) :: listSkin = 1.0
652	<
652	>
653		!! initialize local variables
654	<
654	>
655		#ifdef IS_MPI
656		pot_local = 0.0_dp
657		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 500 | Line 661 | contains
661		#else
662		natoms = nlocal
663		#endif
664	<
664	>
665		call doReadyCheck(localError)
666		if ( localError .ne. 0 ) then
667		call handleError("do_force_loop", "Not Initialized")
#	Line 508 | Line 669 | contains
669		return
670		end if
671		call zero_work_arrays()
672	<
672	>
673		do_pot = do_pot_c
674		do_stress = do_stress_c
675	<
675	>
676		! Gather all information needed by all force loops:
677	<
677	>
678		#ifdef IS_MPI
679	<
679	>
680		call gather(q, q_Row, plan_atom_row_3d)
681		call gather(q, q_Col, plan_atom_col_3d)
682
683		call gather(q_group, q_group_Row, plan_group_row_3d)
684		call gather(q_group, q_group_Col, plan_group_col_3d)
685	<
685	>
686		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
687		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
688		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
689	<
689	>
690		call gather(A, A_Row, plan_atom_row_rotation)
691		call gather(A, A_Col, plan_atom_col_rotation)
692		endif
693	<
693	>
694		#endif
695	<
695	>
696		!! Begin force loop timing:
697		#ifdef PROFILE
698		call cpu_time(forceTimeInitial)
699		nloops = nloops + 1
700		#endif
701	<
701	>
702		loopEnd = PAIR_LOOP
703		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
704		loopStart = PREPAIR_LOOP
#	Line 552 | Line 713 | contains
713		if (loop .eq. loopStart) then
714		#ifdef IS_MPI
715		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
716	<	update_nlist)
716	>	update_nlist)
717		#else
718		call checkNeighborList(nGroups, q_group, listSkin, &
719	<	update_nlist)
719	>	update_nlist)
720		#endif
721		endif
722	<
722	>
723		if (update_nlist) then
724		!! save current configuration and construct neighbor list
725		#ifdef IS_MPI
#	Line 569 | Line 730 | contains
730		neighborListSize = size(list)
731		nlist = 0
732		endif
733	<
733	>
734		istart = 1
735		#ifdef IS_MPI
736		iend = nGroupsInRow
#	Line 579 | Line 740 | contains
740		outer: do i = istart, iend
741
742		if (update_nlist) point(i) = nlist + 1
743	<
743	>
744		n_in_i = groupStartRow(i+1) - groupStartRow(i)
745	<
745	>
746		if (update_nlist) then
747		#ifdef IS_MPI
748		jstart = 1
#	Line 596 | Line 757 | contains
757		! make sure group i has neighbors
758		if (jstart .gt. jend) cycle outer
759		endif
760	<
760	>
761		do jnab = jstart, jend
762		if (update_nlist) then
763		j = jnab
#	Line 605 | Line 766 | contains
766		endif
767
768		#ifdef IS_MPI
769	+	me_j = atid_col(j)
770		call get_interatomic_vector(q_group_Row(:,i), &
771		q_group_Col(:,j), d_grp, rgrpsq)
772		#else
773	+	me_j = atid(j)
774		call get_interatomic_vector(q_group(:,i), &
775		q_group(:,j), d_grp, rgrpsq)
776		#endif
777
778	<	if (rgrpsq < rlistsq) then
778	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
779		if (update_nlist) then
780		nlist = nlist + 1
781	<
781	>
782		if (nlist > neighborListSize) then
783		#ifdef IS_MPI
784		call expandNeighborList(nGroupsInRow, listerror)
#	Line 629 | Line 792 | contains
792		end if
793		neighborListSize = size(list)
794		endif
795	<
795	>
796		list(nlist) = j
797		endif
798	<
798	>
799		if (loop .eq. PAIR_LOOP) then
800		vij = 0.0d0
801		fij(1:3) = 0.0d0
802		endif
803	<
803	>
804		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
805		in_switching_region)
806	<
806	>
807		n_in_j = groupStartCol(j+1) - groupStartCol(j)
808	<
808	>
809		do ia = groupStartRow(i), groupStartRow(i+1)-1
810	<
810	>
811		atom1 = groupListRow(ia)
812	<
812	>
813		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
814	<
814	>
815		atom2 = groupListCol(jb)
816	<
816	>
817		if (skipThisPair(atom1, atom2)) cycle inner
818
819		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 692 | Line 855 | contains
855		endif
856		enddo inner
857		enddo
858	<
858	>
859		if (loop .eq. PAIR_LOOP) then
860		if (in_switching_region) then
861		swderiv = vij*dswdr/rgrp
862		fij(1) = fij(1) + swderiv*d_grp(1)
863		fij(2) = fij(2) + swderiv*d_grp(2)
864		fij(3) = fij(3) + swderiv*d_grp(3)
865	<
865	>
866		do ia=groupStartRow(i), groupStartRow(i+1)-1
867		atom1=groupListRow(ia)
868		mf = mfactRow(atom1)
#	Line 713 | Line 876 | contains
876		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
877		#endif
878		enddo
879	<
879	>
880		do jb=groupStartCol(j), groupStartCol(j+1)-1
881		atom2=groupListCol(jb)
882		mf = mfactCol(atom2)
#	Line 728 | Line 891 | contains
891		#endif
892		enddo
893		endif
894	<
894	>
895		if (do_stress) call add_stress_tensor(d_grp, fij)
896		endif
897		end if
898		enddo
899		enddo outer
900	<
900	>
901		if (update_nlist) then
902		#ifdef IS_MPI
903		point(nGroupsInRow + 1) = nlist + 1
#	Line 748 | Line 911 | contains
911		update_nlist = .false.
912		endif
913		endif
914	<
914	>
915		if (loop .eq. PREPAIR_LOOP) then
916		call do_preforce(nlocal, pot)
917		endif
918	<
918	>
919		enddo
920	<
920	>
921		!! Do timing
922		#ifdef PROFILE
923		call cpu_time(forceTimeFinal)
924		forceTime = forceTime + forceTimeFinal - forceTimeInitial
925		#endif
926	<
926	>
927		#ifdef IS_MPI
928		!!distribute forces
929	<
929	>
930		f_temp = 0.0_dp
931		call scatter(f_Row,f_temp,plan_atom_row_3d)
932		do i = 1,nlocal
933		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
934		end do
935	<
935	>
936		f_temp = 0.0_dp
937		call scatter(f_Col,f_temp,plan_atom_col_3d)
938		do i = 1,nlocal
939		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
940		end do
941	<
941	>
942		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
943		t_temp = 0.0_dp
944		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 784 | Line 947 | contains
947		end do
948		t_temp = 0.0_dp
949		call scatter(t_Col,t_temp,plan_atom_col_3d)
950	<
950	>
951		do i = 1,nlocal
952		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
953		end do
954		endif
955	<
955	>
956		if (do_pot) then
957		! scatter/gather pot_row into the members of my column
958		call scatter(pot_Row, pot_Temp, plan_atom_row)
959	<
959	>
960		! scatter/gather pot_local into all other procs
961		! add resultant to get total pot
962		do i = 1, nlocal
963		pot_local = pot_local + pot_Temp(i)
964		enddo
965	<
965	>
966		pot_Temp = 0.0_DP
967	<
967	>
968		call scatter(pot_Col, pot_Temp, plan_atom_col)
969		do i = 1, nlocal
970		pot_local = pot_local + pot_Temp(i)
971		enddo
972	<
972	>
973		endif
974		#endif
975	<
975	>
976		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
977	<
977	>
978		if (FF_uses_RF .and. SIM_uses_RF) then
979	<
979	>
980		#ifdef IS_MPI
981		call scatter(rf_Row,rf,plan_atom_row_3d)
982		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 821 | Line 984 | contains
984		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
985		end do
986		#endif
987	<
987	>
988		do i = 1, nLocal
989	<
989	>
990		rfpot = 0.0_DP
991		#ifdef IS_MPI
992		me_i = atid_row(i)
993		#else
994		me_i = atid(i)
995		#endif
996	+	iHash = InteractionHash(me_i,me_j)
997
998	<	if (PropertyMap(me_i)%is_Dipole) then
999	<
998	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
999	>
1000		mu_i = getDipoleMoment(me_i)
1001	<
1001	>
1002		!! The reaction field needs to include a self contribution
1003		!! to the field:
1004		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 845 | Line 1009 | contains
1009		pot_local = pot_local + rfpot
1010		#else
1011		pot = pot + rfpot
1012	<
1012	>
1013		#endif
1014	<	endif
1014	>	endif
1015		enddo
1016		endif
1017		endif
1018	<
1019	<
1018	>
1019	>
1020		#ifdef IS_MPI
1021	<
1021	>
1022		if (do_pot) then
1023		pot = pot + pot_local
1024		!! we assume the c code will do the allreduce to get the total potential
1025		!! we could do it right here if we needed to...
1026		endif
1027	<
1027	>
1028		if (do_stress) then
1029		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1030		mpi_comm_world,mpi_err)
1031		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1032		mpi_comm_world,mpi_err)
1033		endif
1034	<
1034	>
1035		#else
1036	<
1036	>
1037		if (do_stress) then
1038		tau = tau_Temp
1039		virial = virial_Temp
1040		endif
1041	<
1041	>
1042		#endif
1043	<
1043	>
1044		end subroutine do_force_loop
1045	<
1045	>
1046		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1047		eFrame, A, f, t, pot, vpair, fpair)
1048
#	Line 895 | Line 1059 | contains
1059		real ( kind = dp ), intent(inout) :: rijsq
1060		real ( kind = dp )                :: r
1061		real ( kind = dp ), intent(inout) :: d(3)
1062	+	real ( kind = dp ) :: ebalance
1063		integer :: me_i, me_j
1064
1065	+	integer :: iHash
1066	+
1067		r = sqrt(rijsq)
1068		vpair = 0.0d0
1069		fpair(1:3) = 0.0d0
#	Line 909 | Line 1076 | contains
1076		me_j = atid(j)
1077		#endif
1078
1079	<	!    write(*,*) i, j, me_i, me_j
1080	<
1081	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1082	<
916	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
917	<	PropertyMap(me_j)%is_LennardJones ) then
918	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
919	<	endif
920	<
1079	>	iHash = InteractionHash(me_i, me_j)
1080	>
1081	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1082	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1083		endif
1084	<
1085	<	if (FF_uses_charges .and. SIM_uses_charges) then
1086	<
1087	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
1088	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1089	<	pot, f, do_pot)
1084	>
1085	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1086	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1087	>	pot, eFrame, f, t, do_pot, corrMethod)
1088	>
1089	>	if (FF_uses_RF .and. SIM_uses_RF) then
1090	>
1091	>	! CHECK ME (RF needs to know about all electrostatic types)
1092	>	call accumulate_rf(i, j, r, eFrame, sw)
1093	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1094		endif
1095	<
1095	>
1096		endif
931	–
932	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
933	–
934	–	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
935	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
936	–	pot, eFrame, f, t, do_pot)
937	–	if (FF_uses_RF .and. SIM_uses_RF) then
938	–	call accumulate_rf(i, j, r, eFrame, sw)
939	–	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
940	–	endif
941	–	endif
1097
1098	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1099	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1100	+	pot, A, f, t, do_pot)
1101		endif
1102
1103	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1104	<
1105	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
948	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
949	<	pot, A, f, t, do_pot)
950	<	endif
951	<
1103	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1104	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1105	>	pot, A, f, t, do_pot)
1106		endif
1107
1108	<
1109	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1110	<
957	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
958	<	PropertyMap(me_j)%is_GayBerne) then
959	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	<	pot, A, f, t, do_pot)
961	<	endif
962	<
1108	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1109	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1110	>	pot, A, f, t, do_pot)
1111		endif
1112
1113	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1114	<
1115	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
968	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
969	<	do_pot)
970	<	endif
971	<
1113	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1114	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1115	>	!           pot, A, f, t, do_pot)
1116		endif
1117
1118	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1119	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1120	+	do_pot)
1121	+	endif
1122
1123	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1123	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1124	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1125	>	pot, A, f, t, do_pot)
1126	>	endif
1127
1128	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1129	<	if ( PropertyMap(me_i)%is_Shape .and. &
1130	<	PropertyMap(me_j)%is_Shape ) then
980	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
981	<	pot, A, f, t, do_pot)
982	<	endif
983	<
1128	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1129	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1130	>	pot, A, f, t, do_pot)
1131		endif
1132
1133		end subroutine do_pair
#	Line 988 | Line 1135 | contains
1135		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1136		do_pot, do_stress, eFrame, A, f, t, pot)
1137
1138	<	real( kind = dp ) :: pot, sw
1139	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1140	<	real (kind=dp), dimension(9,nLocal) :: A
1141	<	real (kind=dp), dimension(3,nLocal) :: f
1142	<	real (kind=dp), dimension(3,nLocal) :: t
996	<
997	<	logical, intent(inout) :: do_pot, do_stress
998	<	integer, intent(in) :: i, j
999	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1000	<	real ( kind = dp )                :: r, rc
1001	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1002	<
1003	<	logical :: is_EAM_i, is_EAM_j
1004	<
1005	<	integer :: me_i, me_j
1006	<
1138	>	real( kind = dp ) :: pot, sw
1139	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1140	>	real (kind=dp), dimension(9,nLocal) :: A
1141	>	real (kind=dp), dimension(3,nLocal) :: f
1142	>	real (kind=dp), dimension(3,nLocal) :: t
1143
1144	<	r = sqrt(rijsq)
1145	<	if (SIM_uses_molecular_cutoffs) then
1146	<	rc = sqrt(rcijsq)
1147	<	else
1148	<	rc = r
1013	<	endif
1014	<
1144	>	logical, intent(inout) :: do_pot, do_stress
1145	>	integer, intent(in) :: i, j
1146	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1147	>	real ( kind = dp )                :: r, rc
1148	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1149
1150	+	integer :: me_i, me_j, iHash
1151	+
1152		#ifdef IS_MPI
1153	<	me_i = atid_row(i)
1154	<	me_j = atid_col(j)
1153	>	me_i = atid_row(i)
1154	>	me_j = atid_col(j)
1155		#else
1156	<	me_i = atid(i)
1157	<	me_j = atid(j)
1156	>	me_i = atid(i)
1157	>	me_j = atid(j)
1158		#endif
1159	<
1160	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1161	<
1162	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1163	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1164	<
1165	<	endif
1166	<
1167	<	end subroutine do_prepair
1168	<
1169	<
1170	<	subroutine do_preforce(nlocal,pot)
1171	<	integer :: nlocal
1172	<	real( kind = dp ) :: pot
1173	<
1174	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1175	<	call calc_EAM_preforce_Frho(nlocal,pot)
1176	<	endif
1177	<
1178	<
1179	<	end subroutine do_preforce
1180	<
1181	<
1182	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1183	<
1184	<	real (kind = dp), dimension(3) :: q_i
1185	<	real (kind = dp), dimension(3) :: q_j
1186	<	real ( kind = dp ), intent(out) :: r_sq
1187	<	real( kind = dp ) :: d(3), scaled(3)
1188	<	integer i
1189	<
1190	<	d(1:3) = q_j(1:3) - q_i(1:3)
1191	<
1192	<	! Wrap back into periodic box if necessary
1193	<	if ( SIM_uses_PBC ) then
1194	<
1195	<	if( .not.boxIsOrthorhombic ) then
1196	<	! calc the scaled coordinates.
1197	<
1198	<	scaled = matmul(HmatInv, d)
1199	<
1200	<	! wrap the scaled coordinates
1201	<
1202	<	scaled = scaled  - anint(scaled)
1203	<
1204	<
1205	<	! calc the wrapped real coordinates from the wrapped scaled
1206	<	! coordinates
1207	<
1208	<	d = matmul(Hmat,scaled)
1209	<
1210	<	else
1211	<	! calc the scaled coordinates.
1212	<
1213	<	do i = 1, 3
1214	<	scaled(i) = d(i) * HmatInv(i,i)
1215	<
1216	<	! wrap the scaled coordinates
1217	<
1218	<	scaled(i) = scaled(i) - anint(scaled(i))
1219	<
1220	<	! calc the wrapped real coordinates from the wrapped scaled
1221	<	! coordinates
1222	<
1223	<	d(i) = scaled(i)*Hmat(i,i)
1224	<	enddo
1225	<	endif
1226	<
1227	<	endif
1228	<
1229	<	r_sq = dot_product(d,d)
1230	<
1231	<	end subroutine get_interatomic_vector
1232	<
1233	<	subroutine zero_work_arrays()
1098	<
1159	>
1160	>	iHash = InteractionHash(me_i, me_j)
1161	>
1162	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1163	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1164	>	endif
1165	>
1166	>	end subroutine do_prepair
1167	>
1168	>
1169	>	subroutine do_preforce(nlocal,pot)
1170	>	integer :: nlocal
1171	>	real( kind = dp ) :: pot
1172	>
1173	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1174	>	call calc_EAM_preforce_Frho(nlocal,pot)
1175	>	endif
1176	>
1177	>
1178	>	end subroutine do_preforce
1179	>
1180	>
1181	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1182	>
1183	>	real (kind = dp), dimension(3) :: q_i
1184	>	real (kind = dp), dimension(3) :: q_j
1185	>	real ( kind = dp ), intent(out) :: r_sq
1186	>	real( kind = dp ) :: d(3), scaled(3)
1187	>	integer i
1188	>
1189	>	d(1:3) = q_j(1:3) - q_i(1:3)
1190	>
1191	>	! Wrap back into periodic box if necessary
1192	>	if ( SIM_uses_PBC ) then
1193	>
1194	>	if( .not.boxIsOrthorhombic ) then
1195	>	! calc the scaled coordinates.
1196	>
1197	>	scaled = matmul(HmatInv, d)
1198	>
1199	>	! wrap the scaled coordinates
1200	>
1201	>	scaled = scaled  - anint(scaled)
1202	>
1203	>
1204	>	! calc the wrapped real coordinates from the wrapped scaled
1205	>	! coordinates
1206	>
1207	>	d = matmul(Hmat,scaled)
1208	>
1209	>	else
1210	>	! calc the scaled coordinates.
1211	>
1212	>	do i = 1, 3
1213	>	scaled(i) = d(i) * HmatInv(i,i)
1214	>
1215	>	! wrap the scaled coordinates
1216	>
1217	>	scaled(i) = scaled(i) - anint(scaled(i))
1218	>
1219	>	! calc the wrapped real coordinates from the wrapped scaled
1220	>	! coordinates
1221	>
1222	>	d(i) = scaled(i)*Hmat(i,i)
1223	>	enddo
1224	>	endif
1225	>
1226	>	endif
1227	>
1228	>	r_sq = dot_product(d,d)
1229	>
1230	>	end subroutine get_interatomic_vector
1231	>
1232	>	subroutine zero_work_arrays()
1233	>
1234		#ifdef IS_MPI
1100	–
1101	–	q_Row = 0.0_dp
1102	–	q_Col = 0.0_dp
1235
1236	<	q_group_Row = 0.0_dp
1237	<	q_group_Col = 0.0_dp
1238	<
1239	<	eFrame_Row = 0.0_dp
1240	<	eFrame_Col = 0.0_dp
1241	<
1242	<	A_Row = 0.0_dp
1243	<	A_Col = 0.0_dp
1244	<
1245	<	f_Row = 0.0_dp
1246	<	f_Col = 0.0_dp
1247	<	f_Temp = 0.0_dp
1248	<
1249	<	t_Row = 0.0_dp
1250	<	t_Col = 0.0_dp
1251	<	t_Temp = 0.0_dp
1252	<
1253	<	pot_Row = 0.0_dp
1254	<	pot_Col = 0.0_dp
1255	<	pot_Temp = 0.0_dp
1256	<
1257	<	rf_Row = 0.0_dp
1258	<	rf_Col = 0.0_dp
1259	<	rf_Temp = 0.0_dp
1260	<
1236	>	q_Row = 0.0_dp
1237	>	q_Col = 0.0_dp
1238	>
1239	>	q_group_Row = 0.0_dp
1240	>	q_group_Col = 0.0_dp
1241	>
1242	>	eFrame_Row = 0.0_dp
1243	>	eFrame_Col = 0.0_dp
1244	>
1245	>	A_Row = 0.0_dp
1246	>	A_Col = 0.0_dp
1247	>
1248	>	f_Row = 0.0_dp
1249	>	f_Col = 0.0_dp
1250	>	f_Temp = 0.0_dp
1251	>
1252	>	t_Row = 0.0_dp
1253	>	t_Col = 0.0_dp
1254	>	t_Temp = 0.0_dp
1255	>
1256	>	pot_Row = 0.0_dp
1257	>	pot_Col = 0.0_dp
1258	>	pot_Temp = 0.0_dp
1259	>
1260	>	rf_Row = 0.0_dp
1261	>	rf_Col = 0.0_dp
1262	>	rf_Temp = 0.0_dp
1263	>
1264		#endif
1265	<
1266	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1267	<	call clean_EAM()
1268	<	endif
1269	<
1270	<	rf = 0.0_dp
1271	<	tau_Temp = 0.0_dp
1272	<	virial_Temp = 0.0_dp
1273	<	end subroutine zero_work_arrays
1274	<
1275	<	function skipThisPair(atom1, atom2) result(skip_it)
1276	<	integer, intent(in) :: atom1
1277	<	integer, intent(in), optional :: atom2
1278	<	logical :: skip_it
1279	<	integer :: unique_id_1, unique_id_2
1280	<	integer :: me_i,me_j
1281	<	integer :: i
1282	<
1283	<	skip_it = .false.
1284	<
1285	<	!! there are a number of reasons to skip a pair or a particle
1286	<	!! mostly we do this to exclude atoms who are involved in short
1287	<	!! range interactions (bonds, bends, torsions), but we also need
1288	<	!! to exclude some overcounted interactions that result from
1289	<	!! the parallel decomposition
1290	<
1265	>
1266	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1267	>	call clean_EAM()
1268	>	endif
1269	>
1270	>	rf = 0.0_dp
1271	>	tau_Temp = 0.0_dp
1272	>	virial_Temp = 0.0_dp
1273	>	end subroutine zero_work_arrays
1274	>
1275	>	function skipThisPair(atom1, atom2) result(skip_it)
1276	>	integer, intent(in) :: atom1
1277	>	integer, intent(in), optional :: atom2
1278	>	logical :: skip_it
1279	>	integer :: unique_id_1, unique_id_2
1280	>	integer :: me_i,me_j
1281	>	integer :: i
1282	>
1283	>	skip_it = .false.
1284	>
1285	>	!! there are a number of reasons to skip a pair or a particle
1286	>	!! mostly we do this to exclude atoms who are involved in short
1287	>	!! range interactions (bonds, bends, torsions), but we also need
1288	>	!! to exclude some overcounted interactions that result from
1289	>	!! the parallel decomposition
1290	>
1291		#ifdef IS_MPI
1292	<	!! in MPI, we have to look up the unique IDs for each atom
1293	<	unique_id_1 = AtomRowToGlobal(atom1)
1292	>	!! in MPI, we have to look up the unique IDs for each atom
1293	>	unique_id_1 = AtomRowToGlobal(atom1)
1294		#else
1295	<	!! in the normal loop, the atom numbers are unique
1296	<	unique_id_1 = atom1
1295	>	!! in the normal loop, the atom numbers are unique
1296	>	unique_id_1 = atom1
1297		#endif
1298	<
1299	<	!! We were called with only one atom, so just check the global exclude
1300	<	!! list for this atom
1301	<	if (.not. present(atom2)) then
1302	<	do i = 1, nExcludes_global
1303	<	if (excludesGlobal(i) == unique_id_1) then
1304	<	skip_it = .true.
1305	<	return
1306	<	end if
1307	<	end do
1308	<	return
1309	<	end if
1310	<
1298	>
1299	>	!! We were called with only one atom, so just check the global exclude
1300	>	!! list for this atom
1301	>	if (.not. present(atom2)) then
1302	>	do i = 1, nExcludes_global
1303	>	if (excludesGlobal(i) == unique_id_1) then
1304	>	skip_it = .true.
1305	>	return
1306	>	end if
1307	>	end do
1308	>	return
1309	>	end if
1310	>
1311		#ifdef IS_MPI
1312	<	unique_id_2 = AtomColToGlobal(atom2)
1312	>	unique_id_2 = AtomColToGlobal(atom2)
1313		#else
1314	<	unique_id_2 = atom2
1314	>	unique_id_2 = atom2
1315		#endif
1316	<
1316	>
1317		#ifdef IS_MPI
1318	<	!! this situation should only arise in MPI simulations
1319	<	if (unique_id_1 == unique_id_2) then
1320	<	skip_it = .true.
1321	<	return
1322	<	end if
1323	<
1324	<	!! this prevents us from doing the pair on multiple processors
1325	<	if (unique_id_1 < unique_id_2) then
1326	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1327	<	skip_it = .true.
1328	<	return
1329	<	endif
1330	<	else
1331	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1332	<	skip_it = .true.
1333	<	return
1334	<	endif
1335	<	endif
1318	>	!! this situation should only arise in MPI simulations
1319	>	if (unique_id_1 == unique_id_2) then
1320	>	skip_it = .true.
1321	>	return
1322	>	end if
1323	>
1324	>	!! this prevents us from doing the pair on multiple processors
1325	>	if (unique_id_1 < unique_id_2) then
1326	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1327	>	skip_it = .true.
1328	>	return
1329	>	endif
1330	>	else
1331	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1332	>	skip_it = .true.
1333	>	return
1334	>	endif
1335	>	endif
1336		#endif
1337	<
1338	<	!! the rest of these situations can happen in all simulations:
1339	<	do i = 1, nExcludes_global
1340	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1341	<	(excludesGlobal(i) == unique_id_2)) then
1342	<	skip_it = .true.
1343	<	return
1344	<	endif
1345	<	enddo
1346	<
1347	<	do i = 1, nSkipsForAtom(atom1)
1348	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1349	<	skip_it = .true.
1350	<	return
1351	<	endif
1352	<	end do
1353	<
1354	<	return
1355	<	end function skipThisPair
1356	<
1357	<	function FF_UsesDirectionalAtoms() result(doesit)
1358	<	logical :: doesit
1359	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1360	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1361	<	end function FF_UsesDirectionalAtoms
1362	<
1363	<	function FF_RequiresPrepairCalc() result(doesit)
1364	<	logical :: doesit
1365	<	doesit = FF_uses_EAM
1366	<	end function FF_RequiresPrepairCalc
1367	<
1368	<	function FF_RequiresPostpairCalc() result(doesit)
1369	<	logical :: doesit
1370	<	doesit = FF_uses_RF
1371	<	end function FF_RequiresPostpairCalc
1237	<
1337	>
1338	>	!! the rest of these situations can happen in all simulations:
1339	>	do i = 1, nExcludes_global
1340	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1341	>	(excludesGlobal(i) == unique_id_2)) then
1342	>	skip_it = .true.
1343	>	return
1344	>	endif
1345	>	enddo
1346	>
1347	>	do i = 1, nSkipsForAtom(atom1)
1348	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1349	>	skip_it = .true.
1350	>	return
1351	>	endif
1352	>	end do
1353	>
1354	>	return
1355	>	end function skipThisPair
1356	>
1357	>	function FF_UsesDirectionalAtoms() result(doesit)
1358	>	logical :: doesit
1359	>	doesit = FF_uses_DirectionalAtoms
1360	>	end function FF_UsesDirectionalAtoms
1361	>
1362	>	function FF_RequiresPrepairCalc() result(doesit)
1363	>	logical :: doesit
1364	>	doesit = FF_uses_EAM
1365	>	end function FF_RequiresPrepairCalc
1366	>
1367	>	function FF_RequiresPostpairCalc() result(doesit)
1368	>	logical :: doesit
1369	>	doesit = FF_uses_RF
1370	>	end function FF_RequiresPostpairCalc
1371	>
1372		#ifdef PROFILE
1373	<	function getforcetime() result(totalforcetime)
1374	<	real(kind=dp) :: totalforcetime
1375	<	totalforcetime = forcetime
1376	<	end function getforcetime
1373	>	function getforcetime() result(totalforcetime)
1374	>	real(kind=dp) :: totalforcetime
1375	>	totalforcetime = forcetime
1376	>	end function getforcetime
1377		#endif
1244	–
1245	–	!! This cleans componets of force arrays belonging only to fortran
1378
1379	<	subroutine add_stress_tensor(dpair, fpair)
1248	<
1249	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1250	<
1251	<	! because the d vector is the rj - ri vector, and
1252	<	! because fx, fy, fz are the force on atom i, we need a
1253	<	! negative sign here:
1254	<
1255	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1256	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1257	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1258	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1259	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1260	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1261	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1262	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1263	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1264	<
1265	<	virial_Temp = virial_Temp + &
1266	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1267	<
1268	<	end subroutine add_stress_tensor
1269	<
1270	<	end module doForces
1379	>	!! This cleans componets of force arrays belonging only to fortran
1380
1381	<	!! Interfaces for C programs to module....
1381	>	subroutine add_stress_tensor(dpair, fpair)
1382
1383	<	subroutine initFortranFF(use_RF_c, thisStat)
1275	<	use doForces, ONLY: init_FF
1276	<	logical, intent(in) :: use_RF_c
1383	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1384
1385	<	integer, intent(out) :: thisStat
1386	<	call init_FF(use_RF_c, thisStat)
1385	>	! because the d vector is the rj - ri vector, and
1386	>	! because fx, fy, fz are the force on atom i, we need a
1387	>	! negative sign here:
1388
1389	<	end subroutine initFortranFF
1389	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1390	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1391	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1392	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1393	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1394	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1395	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1396	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1397	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1398
1399	<	subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, &
1400	<	do_pot_c, do_stress_c, error)
1285	<
1286	<	use definitions, ONLY: dp
1287	<	use simulation
1288	<	use doForces, ONLY: do_force_loop
1289	<	!! Position array provided by C, dimensioned by getNlocal
1290	<	real ( kind = dp ), dimension(3, nLocal) :: q
1291	<	!! molecular center-of-mass position array
1292	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1293	<	!! Rotation Matrix for each long range particle in simulation.
1294	<	real( kind = dp), dimension(9, nLocal) :: A
1295	<	!! Unit vectors for dipoles (lab frame)
1296	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1297	<	!! Force array provided by C, dimensioned by getNlocal
1298	<	real ( kind = dp ), dimension(3,nLocal) :: f
1299	<	!! Torsion array provided by C, dimensioned by getNlocal
1300	<	real( kind = dp ), dimension(3,nLocal) :: t
1399	>	virial_Temp = virial_Temp + &
1400	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1401
1402	<	!! Stress Tensor
1403	<	real( kind = dp), dimension(9) :: tau
1404	<	real ( kind = dp ) :: pot
1305	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1306	<	integer :: error
1307	<
1308	<	call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
1309	<	do_pot_c, do_stress_c, error)
1310	<
1311	<	end subroutine doForceloop
1402	>	end subroutine add_stress_tensor
1403	>
1404	>	end module doForces

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