ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

root/group/trunk/OOPSE-2.0/src/UseTheForce/doForces.F90

Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2250 by chrisfen, Sun May 29 21:15:52 2005 UTC vs.
Revision 2512 by gezelter, Thu Dec 15 21:43:16 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.19 2005-05-29 21:15:52 chrisfen Exp $, $Date: 2005-05-29 21:15:52 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $
48	>	!! @version $Id: doForces.F90,v 1.71 2005-12-15 21:43:16 gezelter Exp $, $Date: 2005-12-15 21:43:16 $, $Name: not supported by cvs2svn $, $Revision: 1.71 $
49
50
51		module doForces
#	Line 58 | Line 58 | module doForces
58		use lj
59		use sticky
60		use electrostatic_module
61	<	use reaction_field
62	<	use gb_pair
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	Line 73 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79
80	+
81		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
82		INTEGER, PARAMETER:: PAIR_LOOP    = 2
83
80	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
86		logical, save :: haveSaneForceField = .false.
87	+	logical, save :: haveInteractionHash = .false.
88	+	logical, save :: haveGtypeCutoffMap = .false.
89	+	logical, save :: haveDefaultCutoffs = .false.
90	+	logical, save :: haveSkinThickness = .false.
91	+	logical, save :: haveElectrostaticSummationMethod = .false.
92	+	logical, save :: haveCutoffPolicy = .false.
93	+	logical, save :: VisitCutoffsAfterComputing = .false.
94
95		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
96		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_Sticky
93	–	logical, save :: FF_uses_StickyPower
97		logical, save :: FF_uses_GayBerne
98		logical, save :: FF_uses_EAM
99	<	logical, save :: FF_uses_Shapes
100	<	logical, save :: FF_uses_FLARB
101	<	logical, save :: FF_uses_RF
99	>	logical, save :: FF_uses_SC
100	>	logical, save :: FF_uses_MEAM
101	>
102
103		logical, save :: SIM_uses_DirectionalAtoms
101	–	logical, save :: SIM_uses_LennardJones
102	–	logical, save :: SIM_uses_Electrostatics
103	–	logical, save :: SIM_uses_Charges
104	–	logical, save :: SIM_uses_Dipoles
105	–	logical, save :: SIM_uses_Quadrupoles
106	–	logical, save :: SIM_uses_Sticky
107	–	logical, save :: SIM_uses_StickyPower
108	–	logical, save :: SIM_uses_GayBerne
104		logical, save :: SIM_uses_EAM
105	<	logical, save :: SIM_uses_Shapes
106	<	logical, save :: SIM_uses_FLARB
112	<	logical, save :: SIM_uses_RF
105	>	logical, save :: SIM_uses_SC
106	>	logical, save :: SIM_uses_MEAM
107		logical, save :: SIM_requires_postpair_calc
108		logical, save :: SIM_requires_prepair_calc
109		logical, save :: SIM_uses_PBC
116	–	logical, save :: SIM_uses_molecular_cutoffs
110
111	<	real(kind=dp), save :: rlist, rlistsq
111	>	integer, save :: electrostaticSummationMethod
112	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
113
114	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
115	+	real(kind=dp), save :: skinThickness
116	+	logical, save :: defaultDoShift
117	+
118		public :: init_FF
119	+	public :: setCutoffs
120	+	public :: cWasLame
121	+	public :: setElectrostaticMethod
122	+	public :: setCutoffPolicy
123	+	public :: setSkinThickness
124		public :: do_force_loop
122	–	public :: setRlistDF
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 127 | Line 129 | module doForces
129		real :: forceTimeInitial, forceTimeFinal
130		integer :: nLoops
131		#endif
132	+
133	+	!! Variables for cutoff mapping and interaction mapping
134	+	! Bit hash to determine pair-pair interactions.
135	+	integer, dimension(:,:), allocatable :: InteractionHash
136	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
137	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
138	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
139
140	<	type :: Properties
141	<	logical :: is_Directional   = .false.
133	<	logical :: is_LennardJones  = .false.
134	<	logical :: is_Electrostatic = .false.
135	<	logical :: is_Charge        = .false.
136	<	logical :: is_Dipole        = .false.
137	<	logical :: is_Quadrupole    = .false.
138	<	logical :: is_Sticky        = .false.
139	<	logical :: is_StickyPower   = .false.
140	<	logical :: is_GayBerne      = .false.
141	<	logical :: is_EAM           = .false.
142	<	logical :: is_Shape         = .false.
143	<	logical :: is_FLARB         = .false.
144	<	end type Properties
140	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
141	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
142
143	<	type(Properties), dimension(:),allocatable :: PropertyMap
143	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
144	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
145	>	type ::gtypeCutoffs
146	>	real(kind=dp) :: rcut
147	>	real(kind=dp) :: rcutsq
148	>	real(kind=dp) :: rlistsq
149	>	end type gtypeCutoffs
150	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
151
152		contains
153
154	<	subroutine setRlistDF( this_rlist )
151	<
152	<	real(kind=dp) :: this_rlist
153	<
154	<	rlist = this_rlist
155	<	rlistsq = rlist * rlist
156	<
157	<	haveRlist = .true.
158	<
159	<	end subroutine setRlistDF
160	<
161	<	subroutine createPropertyMap(status)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
163	–	integer :: status
156		integer :: i
157	<	logical :: thisProperty
158	<	real (kind=DP) :: thisDPproperty
157	>	integer :: j
158	>	integer :: iHash
159	>	!! Test Types
160	>	logical :: i_is_LJ
161	>	logical :: i_is_Elect
162	>	logical :: i_is_Sticky
163	>	logical :: i_is_StickyP
164	>	logical :: i_is_GB
165	>	logical :: i_is_EAM
166	>	logical :: i_is_Shape
167	>	logical :: i_is_SC
168	>	logical :: i_is_MEAM
169	>	logical :: j_is_LJ
170	>	logical :: j_is_Elect
171	>	logical :: j_is_Sticky
172	>	logical :: j_is_StickyP
173	>	logical :: j_is_GB
174	>	logical :: j_is_EAM
175	>	logical :: j_is_Shape
176	>	logical :: j_is_SC
177	>	logical :: j_is_MEAM
178	>	real(kind=dp) :: myRcut
179
180	<	status = 0
181	<
180	>	if (.not. associated(atypes)) then
181	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
182	>	return
183	>	endif
184	>
185		nAtypes = getSize(atypes)
186	<
186	>
187		if (nAtypes == 0) then
188	<	status = -1
188	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
189		return
190		end if
191
192	<	if (.not. allocated(PropertyMap)) then
193	<	allocate(PropertyMap(nAtypes))
192	>	if (.not. allocated(InteractionHash)) then
193	>	allocate(InteractionHash(nAtypes,nAtypes))
194	>	else
195	>	deallocate(InteractionHash)
196	>	allocate(InteractionHash(nAtypes,nAtypes))
197		endif
198
199	+	if (.not. allocated(atypeMaxCutoff)) then
200	+	allocate(atypeMaxCutoff(nAtypes))
201	+	else
202	+	deallocate(atypeMaxCutoff)
203	+	allocate(atypeMaxCutoff(nAtypes))
204	+	endif
205	+
206		do i = 1, nAtypes
207	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
208	<	PropertyMap(i)%is_Directional = thisProperty
207	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
208	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
209	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
210	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
211	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
212	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
213	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
214	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
215	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
216
217	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
186	<	PropertyMap(i)%is_LennardJones = thisProperty
217	>	do j = i, nAtypes
218
219	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
220	<	PropertyMap(i)%is_Electrostatic = thisProperty
219	>	iHash = 0
220	>	myRcut = 0.0_dp
221
222	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
223	<	PropertyMap(i)%is_Charge = thisProperty
224	<
225	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
226	<	PropertyMap(i)%is_Dipole = thisProperty
222	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
223	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
224	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
225	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
226	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
227	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
228	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
229	>	call getElementProperty(atypes, j, "is_SC", j_is_SC)
230	>	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
231
232	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
233	<	PropertyMap(i)%is_Quadrupole = thisProperty
232	>	if (i_is_LJ .and. j_is_LJ) then
233	>	iHash = ior(iHash, LJ_PAIR)
234	>	endif
235	>
236	>	if (i_is_Elect .and. j_is_Elect) then
237	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
238	>	endif
239	>
240	>	if (i_is_Sticky .and. j_is_Sticky) then
241	>	iHash = ior(iHash, STICKY_PAIR)
242	>	endif
243
244	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
245	<	PropertyMap(i)%is_Sticky = thisProperty
246	<
203	<	call getElementProperty(atypes, i, "is_StickyPower", thisProperty)
204	<	PropertyMap(i)%is_StickyPower = thisProperty
244	>	if (i_is_StickyP .and. j_is_StickyP) then
245	>	iHash = ior(iHash, STICKYPOWER_PAIR)
246	>	endif
247
248	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
249	<	PropertyMap(i)%is_GayBerne = thisProperty
248	>	if (i_is_EAM .and. j_is_EAM) then
249	>	iHash = ior(iHash, EAM_PAIR)
250	>	endif
251
252	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
253	<	PropertyMap(i)%is_EAM = thisProperty
252	>	if (i_is_SC .and. j_is_SC) then
253	>	iHash = ior(iHash, SC_PAIR)
254	>	endif
255
256	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
257	<	PropertyMap(i)%is_Shape = thisProperty
256	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
257	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
258	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
259
260	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
261	<	PropertyMap(i)%is_FLARB = thisProperty
260	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
261	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
262	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
263	>
264	>
265	>	InteractionHash(i,j) = iHash
266	>	InteractionHash(j,i) = iHash
267	>
268	>	end do
269	>
270		end do
271
272	<	havePropertyMap = .true.
272	>	haveInteractionHash = .true.
273	>	end subroutine createInteractionHash
274
275	<	end subroutine createPropertyMap
275	>	subroutine createGtypeCutoffMap()
276
277	<	subroutine setSimVariables()
278	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
279	<	SIM_uses_LennardJones = SimUsesLennardJones()
280	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
281	<	SIM_uses_Charges = SimUsesCharges()
282	<	SIM_uses_Dipoles = SimUsesDipoles()
283	<	SIM_uses_Sticky = SimUsesSticky()
284	<	SIM_uses_StickyPower = SimUsesStickyPower()
231	<	SIM_uses_GayBerne = SimUsesGayBerne()
232	<	SIM_uses_EAM = SimUsesEAM()
233	<	SIM_uses_Shapes = SimUsesShapes()
234	<	SIM_uses_FLARB = SimUsesFLARB()
235	<	SIM_uses_RF = SimUsesRF()
236	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
237	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
238	<	SIM_uses_PBC = SimUsesPBC()
277	>	logical :: i_is_LJ
278	>	logical :: i_is_Elect
279	>	logical :: i_is_Sticky
280	>	logical :: i_is_StickyP
281	>	logical :: i_is_GB
282	>	logical :: i_is_EAM
283	>	logical :: i_is_Shape
284	>	logical :: GtypeFound
285
286	<	haveSIMvariables = .true.
286	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
287	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
288	>	integer :: nGroupsInRow
289	>	integer :: nGroupsInCol
290	>	integer :: nGroupTypesRow,nGroupTypesCol
291	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
292	>	real(kind=dp) :: biggestAtypeCutoff
293
294	<	return
295	<	end subroutine setSimVariables
294	>	if (.not. haveInteractionHash) then
295	>	call createInteractionHash()
296	>	endif
297	>	#ifdef IS_MPI
298	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
299	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
300	>	#endif
301	>	nAtypes = getSize(atypes)
302	>	! Set all of the initial cutoffs to zero.
303	>	atypeMaxCutoff = 0.0_dp
304	>	do i = 1, nAtypes
305	>	if (SimHasAtype(i)) then
306	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
307	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
308	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
309	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
310	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
311	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
312	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
313	>
314	>
315	>	if (haveDefaultCutoffs) then
316	>	atypeMaxCutoff(i) = defaultRcut
317	>	else
318	>	if (i_is_LJ) then
319	>	thisRcut = getSigma(i) * 2.5_dp
320	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	>	endif
322	>	if (i_is_Elect) then
323	>	thisRcut = defaultRcut
324	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	>	endif
326	>	if (i_is_Sticky) then
327	>	thisRcut = getStickyCut(i)
328	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	>	endif
330	>	if (i_is_StickyP) then
331	>	thisRcut = getStickyPowerCut(i)
332	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	>	endif
334	>	if (i_is_GB) then
335	>	thisRcut = getGayBerneCut(i)
336	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	>	endif
338	>	if (i_is_EAM) then
339	>	thisRcut = getEAMCut(i)
340	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
341	>	endif
342	>	if (i_is_Shape) then
343	>	thisRcut = getShapeCut(i)
344	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
345	>	endif
346	>	endif
347	>
348	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
349	>	biggestAtypeCutoff = atypeMaxCutoff(i)
350	>	endif
351	>
352	>	endif
353	>	enddo
354	>
355	>	istart = 1
356	>	jstart = 1
357	>	#ifdef IS_MPI
358	>	iend = nGroupsInRow
359	>	jend = nGroupsInCol
360	>	#else
361	>	iend = nGroups
362	>	jend = nGroups
363	>	#endif
364	>
365	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
366	>	if(.not.allocated(groupToGtypeRow)) then
367	>	!  allocate(groupToGtype(iend))
368	>	allocate(groupToGtypeRow(iend))
369	>	else
370	>	deallocate(groupToGtypeRow)
371	>	allocate(groupToGtypeRow(iend))
372	>	endif
373	>	if(.not.allocated(groupMaxCutoffRow)) then
374	>	allocate(groupMaxCutoffRow(iend))
375	>	else
376	>	deallocate(groupMaxCutoffRow)
377	>	allocate(groupMaxCutoffRow(iend))
378	>	end if
379
380	+	if(.not.allocated(gtypeMaxCutoffRow)) then
381	+	allocate(gtypeMaxCutoffRow(iend))
382	+	else
383	+	deallocate(gtypeMaxCutoffRow)
384	+	allocate(gtypeMaxCutoffRow(iend))
385	+	endif
386	+
387	+
388	+	#ifdef IS_MPI
389	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
390	+	if(.not.associated(groupToGtypeCol)) then
391	+	allocate(groupToGtypeCol(jend))
392	+	else
393	+	deallocate(groupToGtypeCol)
394	+	allocate(groupToGtypeCol(jend))
395	+	end if
396	+
397	+	if(.not.associated(groupToGtypeCol)) then
398	+	allocate(groupToGtypeCol(jend))
399	+	else
400	+	deallocate(groupToGtypeCol)
401	+	allocate(groupToGtypeCol(jend))
402	+	end if
403	+	if(.not.associated(gtypeMaxCutoffCol)) then
404	+	allocate(gtypeMaxCutoffCol(jend))
405	+	else
406	+	deallocate(gtypeMaxCutoffCol)
407	+	allocate(gtypeMaxCutoffCol(jend))
408	+	end if
409	+
410	+	groupMaxCutoffCol = 0.0_dp
411	+	gtypeMaxCutoffCol = 0.0_dp
412	+
413	+	#endif
414	+	groupMaxCutoffRow = 0.0_dp
415	+	gtypeMaxCutoffRow = 0.0_dp
416	+
417	+
418	+	!! first we do a single loop over the cutoff groups to find the
419	+	!! largest cutoff for any atypes present in this group.  We also
420	+	!! create gtypes at this point.
421	+
422	+	tol = 1.0d-6
423	+	nGroupTypesRow = 0
424	+
425	+	do i = istart, iend
426	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
427	+	groupMaxCutoffRow(i) = 0.0_dp
428	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
429	+	atom1 = groupListRow(ia)
430	+	#ifdef IS_MPI
431	+	me_i = atid_row(atom1)
432	+	#else
433	+	me_i = atid(atom1)
434	+	#endif
435	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
436	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
437	+	endif
438	+	enddo
439	+	if (nGroupTypesRow.eq.0) then
440	+	nGroupTypesRow = nGroupTypesRow + 1
441	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
442	+	groupToGtypeRow(i) = nGroupTypesRow
443	+	else
444	+	GtypeFound = .false.
445	+	do g = 1, nGroupTypesRow
446	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
447	+	groupToGtypeRow(i) = g
448	+	GtypeFound = .true.
449	+	endif
450	+	enddo
451	+	if (.not.GtypeFound) then
452	+	nGroupTypesRow = nGroupTypesRow + 1
453	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
454	+	groupToGtypeRow(i) = nGroupTypesRow
455	+	endif
456	+	endif
457	+	enddo
458	+
459	+	#ifdef IS_MPI
460	+	do j = jstart, jend
461	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
462	+	groupMaxCutoffCol(j) = 0.0_dp
463	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
464	+	atom1 = groupListCol(ja)
465	+
466	+	me_j = atid_col(atom1)
467	+
468	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
469	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
470	+	endif
471	+	enddo
472	+
473	+	if (nGroupTypesCol.eq.0) then
474	+	nGroupTypesCol = nGroupTypesCol + 1
475	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
476	+	groupToGtypeCol(j) = nGroupTypesCol
477	+	else
478	+	GtypeFound = .false.
479	+	do g = 1, nGroupTypesCol
480	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
481	+	groupToGtypeCol(j) = g
482	+	GtypeFound = .true.
483	+	endif
484	+	enddo
485	+	if (.not.GtypeFound) then
486	+	nGroupTypesCol = nGroupTypesCol + 1
487	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
488	+	groupToGtypeCol(j) = nGroupTypesCol
489	+	endif
490	+	endif
491	+	enddo
492	+
493	+	#else
494	+	! Set pointers to information we just found
495	+	nGroupTypesCol = nGroupTypesRow
496	+	groupToGtypeCol => groupToGtypeRow
497	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
498	+	groupMaxCutoffCol => groupMaxCutoffRow
499	+	#endif
500	+
501	+	!! allocate the gtypeCutoffMap here.
502	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
503	+	!! then we do a double loop over all the group TYPES to find the cutoff
504	+	!! map between groups of two types
505	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
506	+
507	+	do i = 1, nGroupTypesRow
508	+	do j = 1, nGroupTypesCol
509	+
510	+	select case(cutoffPolicy)
511	+	case(TRADITIONAL_CUTOFF_POLICY)
512	+	thisRcut = tradRcut
513	+	case(MIX_CUTOFF_POLICY)
514	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
515	+	case(MAX_CUTOFF_POLICY)
516	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
517	+	case default
518	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
519	+	return
520	+	end select
521	+	gtypeCutoffMap(i,j)%rcut = thisRcut
522	+
523	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
524	+
525	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
526	+
527	+	if (.not.haveSkinThickness) then
528	+	skinThickness = 1.0_dp
529	+	endif
530	+
531	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
532	+
533	+	! sanity check
534	+
535	+	if (haveDefaultCutoffs) then
536	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
537	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
538	+	endif
539	+	endif
540	+	enddo
541	+	enddo
542	+
543	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
544	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
545	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
546	+	#ifdef IS_MPI
547	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
548	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
549	+	#endif
550	+	groupMaxCutoffCol => null()
551	+	gtypeMaxCutoffCol => null()
552	+
553	+	haveGtypeCutoffMap = .true.
554	+	end subroutine createGtypeCutoffMap
555	+
556	+	subroutine setCutoffs(defRcut, defRsw)
557	+
558	+	real(kind=dp),intent(in) :: defRcut, defRsw
559	+	character(len = statusMsgSize) :: errMsg
560	+	integer :: localError
561	+
562	+	defaultRcut = defRcut
563	+	defaultRsw = defRsw
564	+
565	+	defaultDoShift = .false.
566	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
567	+
568	+	write(errMsg, *) &
569	+	'cutoffRadius and switchingRadius are set to the same', newline &
570	+	// tab, 'value.  OOPSE will use shifted ', newline &
571	+	// tab, 'potentials instead of switching functions.'
572	+
573	+	call handleInfo("setCutoffs", errMsg)
574	+
575	+	defaultDoShift = .true.
576	+
577	+	endif
578	+
579	+	localError = 0
580	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
581	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
582	+	call setCutoffEAM( defaultRcut, localError)
583	+	if (localError /= 0) then
584	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
585	+	call handleError("setCutoffs", errMsg)
586	+	end if
587	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
588	+
589	+	haveDefaultCutoffs = .true.
590	+	haveGtypeCutoffMap = .false.
591	+	end subroutine setCutoffs
592	+
593	+	subroutine cWasLame()
594	+
595	+	VisitCutoffsAfterComputing = .true.
596	+	return
597	+
598	+	end subroutine cWasLame
599	+
600	+	subroutine setCutoffPolicy(cutPolicy)
601	+
602	+	integer, intent(in) :: cutPolicy
603	+
604	+	cutoffPolicy = cutPolicy
605	+	haveCutoffPolicy = .true.
606	+	haveGtypeCutoffMap = .false.
607	+
608	+	end subroutine setCutoffPolicy
609	+
610	+	subroutine setElectrostaticMethod( thisESM )
611	+
612	+	integer, intent(in) :: thisESM
613	+
614	+	electrostaticSummationMethod = thisESM
615	+	haveElectrostaticSummationMethod = .true.
616	+
617	+	end subroutine setElectrostaticMethod
618	+
619	+	subroutine setSkinThickness( thisSkin )
620	+
621	+	real(kind=dp), intent(in) :: thisSkin
622	+
623	+	skinThickness = thisSkin
624	+	haveSkinThickness = .true.
625	+	haveGtypeCutoffMap = .false.
626	+
627	+	end subroutine setSkinThickness
628	+
629	+	subroutine setSimVariables()
630	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
631	+	SIM_uses_EAM = SimUsesEAM()
632	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
633	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
634	+	SIM_uses_PBC = SimUsesPBC()
635	+
636	+	haveSIMvariables = .true.
637	+
638	+	return
639	+	end subroutine setSimVariables
640	+
641		subroutine doReadyCheck(error)
642		integer, intent(out) :: error
643
#	Line 249 | Line 645 | contains
645
646		error = 0
647
648	<	if (.not. havePropertyMap) then
648	>	if (.not. haveInteractionHash) then
649	>	call createInteractionHash()
650	>	endif
651
652	<	myStatus = 0
652	>	if (.not. haveGtypeCutoffMap) then
653	>	call createGtypeCutoffMap()
654	>	endif
655
256	–	call createPropertyMap(myStatus)
656
657	<	if (myStatus .ne. 0) then
658	<	write(default_error, *) 'createPropertyMap failed in doForces!'
260	<	error = -1
261	<	return
262	<	endif
657	>	if (VisitCutoffsAfterComputing) then
658	>	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
659		endif
660
661	+
662		if (.not. haveSIMvariables) then
663		call setSimVariables()
664		endif
665
666	<	if (.not. haveRlist) then
667	<	write(default_error, *) 'rList has not been set in doForces!'
668	<	error = -1
669	<	return
670	<	endif
666	>	!  if (.not. haveRlist) then
667	>	!     write(default_error, *) 'rList has not been set in doForces!'
668	>	!     error = -1
669	>	!     return
670	>	!  endif
671
672		if (.not. haveNeighborList) then
673		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 295 | Line 692 | contains
692		end subroutine doReadyCheck
693
694
695	<	subroutine init_FF(use_RF_c, thisStat)
695	>	subroutine init_FF(thisStat)
696
300	–	logical, intent(in) :: use_RF_c
301	–
697		integer, intent(out) :: thisStat
698		integer :: my_status, nMatches
699		integer, pointer :: MatchList(:) => null()
305	–	real(kind=dp) :: rcut, rrf, rt, dielect
700
701		!! assume things are copacetic, unless they aren't
702		thisStat = 0
703
310	–	!! Fortran's version of a cast:
311	–	FF_uses_RF = use_RF_c
312	–
704		!! init_FF is called *after* all of the atom types have been
705		!! defined in atype_module using the new_atype subroutine.
706		!!
#	Line 317 | Line 708 | contains
708		!! interactions are used by the force field.
709
710		FF_uses_DirectionalAtoms = .false.
320	–	FF_uses_LennardJones = .false.
321	–	FF_uses_Electrostatics = .false.
322	–	FF_uses_Charges = .false.
711		FF_uses_Dipoles = .false.
324	–	FF_uses_Sticky = .false.
325	–	FF_uses_StickyPower = .false.
712		FF_uses_GayBerne = .false.
713		FF_uses_EAM = .false.
328	–	FF_uses_Shapes = .false.
329	–	FF_uses_FLARB = .false.
714
715		call getMatchingElementList(atypes, "is_Directional", .true., &
716		nMatches, MatchList)
717		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
334	–
335	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
336	–	nMatches, MatchList)
337	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
718
339	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
340	–	nMatches, MatchList)
341	–	if (nMatches .gt. 0) then
342	–	FF_uses_Electrostatics = .true.
343	–	endif
344	–
345	–	call getMatchingElementList(atypes, "is_Charge", .true., &
346	–	nMatches, MatchList)
347	–	if (nMatches .gt. 0) then
348	–	FF_uses_Charges = .true.
349	–	FF_uses_Electrostatics = .true.
350	–	endif
351	–
719		call getMatchingElementList(atypes, "is_Dipole", .true., &
720		nMatches, MatchList)
721	<	if (nMatches .gt. 0) then
355	<	FF_uses_Dipoles = .true.
356	<	FF_uses_Electrostatics = .true.
357	<	FF_uses_DirectionalAtoms = .true.
358	<	endif
359	<
360	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
361	<	nMatches, MatchList)
362	<	if (nMatches .gt. 0) then
363	<	FF_uses_Quadrupoles = .true.
364	<	FF_uses_Electrostatics = .true.
365	<	FF_uses_DirectionalAtoms = .true.
366	<	endif
367	<
368	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
369	<	MatchList)
370	<	if (nMatches .gt. 0) then
371	<	FF_uses_Sticky = .true.
372	<	FF_uses_DirectionalAtoms = .true.
373	<	endif
374	<
375	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
376	<	MatchList)
377	<	if (nMatches .gt. 0) then
378	<	FF_uses_StickyPower = .true.
379	<	FF_uses_DirectionalAtoms = .true.
380	<	endif
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
385	<	FF_uses_GayBerne = .true.
386	<	FF_uses_DirectionalAtoms = .true.
387	<	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
392	–	call getMatchingElementList(atypes, "is_Shape", .true., &
393	–	nMatches, MatchList)
394	–	if (nMatches .gt. 0) then
395	–	FF_uses_Shapes = .true.
396	–	FF_uses_DirectionalAtoms = .true.
397	–	endif
730
399	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
400	–	nMatches, MatchList)
401	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
402	–
403	–	!! Assume sanity (for the sake of argument)
731		haveSaneForceField = .true.
732
406	–	!! check to make sure the FF_uses_RF setting makes sense
407	–
408	–	if (FF_uses_dipoles) then
409	–	if (FF_uses_RF) then
410	–	dielect = getDielect()
411	–	call initialize_rf(dielect)
412	–	endif
413	–	else
414	–	if (FF_uses_RF) then
415	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
416	–	thisStat = -1
417	–	haveSaneForceField = .false.
418	–	return
419	–	endif
420	–	endif
421	–
422	–	!sticky module does not contain check_sticky_FF anymore
423	–	!if (FF_uses_sticky) then
424	–	!   call check_sticky_FF(my_status)
425	–	!   if (my_status /= 0) then
426	–	!      thisStat = -1
427	–	!      haveSaneForceField = .false.
428	–	!      return
429	–	!   end if
430	–	!endif
431	–
733		if (FF_uses_EAM) then
734		call init_EAM_FF(my_status)
735		if (my_status /= 0) then
#	Line 439 | Line 740 | contains
740		end if
741		endif
742
442	–	if (FF_uses_GayBerne) then
443	–	call check_gb_pair_FF(my_status)
444	–	if (my_status .ne. 0) then
445	–	thisStat = -1
446	–	haveSaneForceField = .false.
447	–	return
448	–	endif
449	–	endif
450	–
451	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
452	–	endif
453	–
743		if (.not. haveNeighborList) then
744		!! Create neighbor lists
745		call expandNeighborList(nLocal, my_status)
#	Line 484 | Line 773 | contains
773
774		!! Stress Tensor
775		real( kind = dp), dimension(9) :: tau
776	<	real ( kind = dp ) :: pot
776	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
777		logical ( kind = 2) :: do_pot_c, do_stress_c
778		logical :: do_pot
779		logical :: do_stress
780		logical :: in_switching_region
781		#ifdef IS_MPI
782	<	real( kind = DP ) :: pot_local
782	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
783		integer :: nAtomsInRow
784		integer :: nAtomsInCol
785		integer :: nprocs
#	Line 505 | Line 794 | contains
794		integer :: nlist
795		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
796		real( kind = DP ) :: sw, dswdr, swderiv, mf
797	+	real( kind = DP ) :: rVal
798		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
799		real(kind=dp) :: rfpot, mu_i, virial
800	+	real(kind=dp):: rCut
801		integer :: me_i, me_j, n_in_i, n_in_j
802		logical :: is_dp_i
803		integer :: neighborListSize
#	Line 514 | Line 805 | contains
805		integer :: localError
806		integer :: propPack_i, propPack_j
807		integer :: loopStart, loopEnd, loop
808	+	integer :: iHash
809	+	integer :: i1
810	+
811
518	–	real(kind=dp) :: listSkin = 1.0
519	–
812		!! initialize local variables
813
814		#ifdef IS_MPI
#	Line 579 | Line 871 | contains
871		! (but only on the first time through):
872		if (loop .eq. loopStart) then
873		#ifdef IS_MPI
874	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
874	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
875		update_nlist)
876		#else
877	<	call checkNeighborList(nGroups, q_group, listSkin, &
877	>	call checkNeighborList(nGroups, q_group, skinThickness, &
878		update_nlist)
879		#endif
880		endif
#	Line 633 | Line 925 | contains
925		endif
926
927		#ifdef IS_MPI
928	+	me_j = atid_col(j)
929		call get_interatomic_vector(q_group_Row(:,i), &
930		q_group_Col(:,j), d_grp, rgrpsq)
931		#else
932	+	me_j = atid(j)
933		call get_interatomic_vector(q_group(:,i), &
934		q_group(:,j), d_grp, rgrpsq)
935	<	#endif
935	>	#endif
936
937	<	if (rgrpsq < rlistsq) then
937	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
938		if (update_nlist) then
939		nlist = nlist + 1
940
#	Line 660 | Line 954 | contains
954
955		list(nlist) = j
956		endif
957	+
958
959	<	if (loop .eq. PAIR_LOOP) then
960	<	vij = 0.0d0
666	<	fij(1:3) = 0.0d0
667	<	endif
959	>
960	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
961
962	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
963	<	in_switching_region)
964	<
965	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
966	<
967	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
968	<
969	<	atom1 = groupListRow(ia)
970	<
971	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
972	<
973	<	atom2 = groupListCol(jb)
974	<
975	<	if (skipThisPair(atom1, atom2)) cycle inner
976	<
977	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
978	<	d_atm(1:3) = d_grp(1:3)
979	<	ratmsq = rgrpsq
980	<	else
962	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
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, &
969	>	group_switch, 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
987		#ifdef IS_MPI
988	<	call get_interatomic_vector(q_Row(:,atom1), &
989	<	q_Col(:,atom2), d_atm, ratmsq)
988	>	call get_interatomic_vector(q_Row(:,atom1), &
989	>	q_Col(:,atom2), d_atm, ratmsq)
990		#else
991	<	call get_interatomic_vector(q(:,atom1), &
992	<	q(:,atom2), d_atm, ratmsq)
991	>	call get_interatomic_vector(q(:,atom1), &
992	>	q(:,atom2), d_atm, ratmsq)
993		#endif
994	<	endif
995	<
996	<	if (loop .eq. PREPAIR_LOOP) then
994	>	endif
995	>
996	>	if (loop .eq. PREPAIR_LOOP) then
997		#ifdef IS_MPI
998	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
999	<	rgrpsq, d_grp, do_pot, do_stress, &
1000	<	eFrame, A, f, t, pot_local)
998	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
999	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1000	>	eFrame, A, f, t, pot_local)
1001		#else
1002	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1003	<	rgrpsq, d_grp, do_pot, do_stress, &
1004	<	eFrame, A, f, t, pot)
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)
1005		#endif
1006	<	else
1006	>	else
1007		#ifdef IS_MPI
1008	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1009	<	do_pot, &
1010	<	eFrame, A, f, t, pot_local, vpair, fpair)
1008	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1009	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1010	>	fpair, d_grp, rgrp, rCut)
1011		#else
1012	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1013	<	do_pot,  &
1014	<	eFrame, A, f, t, pot, vpair, fpair)
1012	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1013	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1014	>	d_grp, rgrp, rCut)
1015		#endif
1016	+	vij = vij + vpair
1017	+	fij(1:3) = fij(1:3) + fpair(1:3)
1018	+	endif
1019	+	enddo inner
1020	+	enddo
1021
1022	<	vij = vij + vpair
1023	<	fij(1:3) = fij(1:3) + fpair(1:3)
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)
728	<	fij(2) = fij(2) + swderiv*d_grp(2)
729	<	fij(3) = fij(3) + swderiv*d_grp(3)
730	<
731	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
732	<	atom1=groupListRow(ia)
733	<	mf = mfactRow(atom1)
1022	>	if (loop .eq. PAIR_LOOP) then
1023	>	if (in_switching_region) then
1024	>	swderiv = vij*dswdr/rgrp
1025	>	fij(1) = fij(1) + swderiv*d_grp(1)
1026	>	fij(2) = fij(2) + swderiv*d_grp(2)
1027	>	fij(3) = fij(3) + swderiv*d_grp(3)
1028	>
1029	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1030	>	atom1=groupListRow(ia)
1031	>	mf = mfactRow(atom1)
1032		#ifdef IS_MPI
1033	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1034	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1035	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1033	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1034	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1035	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1036		#else
1037	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1038	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1039	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1037	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1038	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1039	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1040		#endif
1041	<	enddo
1042	<
1043	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1044	<	atom2=groupListCol(jb)
1045	<	mf = mfactCol(atom2)
1041	>	enddo
1042	>
1043	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1044	>	atom2=groupListCol(jb)
1045	>	mf = mfactCol(atom2)
1046		#ifdef IS_MPI
1047	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1048	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1049	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1047	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1048	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1049	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1050		#else
1051	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1052	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1053	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1051	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1052	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1053	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1054		#endif
1055	<	enddo
1056	<	endif
1055	>	enddo
1056	>	endif
1057
1058	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1058	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1059	>	endif
1060		endif
1061	<	end if
1061	>	endif
1062		enddo
1063	+
1064		enddo outer
1065
1066		if (update_nlist) then
#	Line 820 | Line 1120 | contains
1120
1121		if (do_pot) then
1122		! scatter/gather pot_row into the members of my column
1123	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1124	<
1123	>	do i = 1,LR_POT_TYPES
1124	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1125	>	end do
1126		! scatter/gather pot_local into all other procs
1127		! add resultant to get total pot
1128		do i = 1, nlocal
1129	<	pot_local = pot_local + pot_Temp(i)
1129	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1130	>	+ pot_Temp(1:LR_POT_TYPES,i)
1131		enddo
1132
1133		pot_Temp = 0.0_DP
1134	<
1135	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1134	>	do i = 1,LR_POT_TYPES
1135	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1136	>	end do
1137		do i = 1, nlocal
1138	<	pot_local = pot_local + pot_Temp(i)
1138	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1139	>	+ pot_Temp(1:LR_POT_TYPES,i)
1140		enddo
1141
1142		endif
1143		#endif
1144
1145	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1146	<
1147	<	if (FF_uses_RF .and. SIM_uses_RF) then
1145	>	if (SIM_requires_postpair_calc) then
1146	>	do i = 1, nlocal
1147	>
1148	>	! we loop only over the local atoms, so we don't need row and column
1149	>	! lookups for the types
1150	>
1151	>	me_i = atid(i)
1152	>
1153	>	! is the atom electrostatic?  See if it would have an
1154	>	! electrostatic interaction with itself
1155	>	iHash = InteractionHash(me_i,me_i)
1156
1157	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1158		#ifdef IS_MPI
1159	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1160	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
848	<	do i = 1,nlocal
849	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
850	<	end do
851	<	#endif
852	<
853	<	do i = 1, nLocal
854	<
855	<	rfpot = 0.0_DP
856	<	#ifdef IS_MPI
857	<	me_i = atid_row(i)
1159	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1160	>	t, do_pot)
1161		#else
1162	<	me_i = atid(i)
1162	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1163	>	t, do_pot)
1164		#endif
1165	<
1166	<	if (PropertyMap(me_i)%is_Dipole) then
1167	<
1168	<	mu_i = getDipoleMoment(me_i)
1169	<
1170	<	!! The reaction field needs to include a self contribution
1171	<	!! to the field:
1172	<	call accumulate_self_rf(i, mu_i, eFrame)
1173	<	!! Get the reaction field contribution to the
1174	<	!! potential and torques:
1175	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1165	>	endif
1166	>
1167	>
1168	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1169	>
1170	>	! loop over the excludes to accumulate RF stuff we've
1171	>	! left out of the normal pair loop
1172	>
1173	>	do i1 = 1, nSkipsForAtom(i)
1174	>	j = skipsForAtom(i, i1)
1175	>
1176	>	! prevent overcounting of the skips
1177	>	if (i.lt.j) then
1178	>	call get_interatomic_vector(q(:,i), &
1179	>	q(:,j), d_atm, ratmsq)
1180	>	rVal = dsqrt(ratmsq)
1181	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1182	>	in_switching_region)
1183		#ifdef IS_MPI
1184	<	pot_local = pot_local + rfpot
1184	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1185	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1186		#else
1187	<	pot = pot + rfpot
1188	<
1187	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1188	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1189		#endif
1190	<	endif
1191	<	enddo
1192	<	endif
1190	>	endif
1191	>	enddo
1192	>	endif
1193	>	enddo
1194		endif
1195	<
883	<
1195	>
1196		#ifdef IS_MPI
1197	<
1197	>
1198		if (do_pot) then
1199	<	pot = pot + pot_local
1200	<	!! we assume the c code will do the allreduce to get the total potential
889	<	!! we could do it right here if we needed to...
1199	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1200	>	mpi_comm_world,mpi_err)
1201		endif
1202	<
1202	>
1203		if (do_stress) then
1204		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1205		mpi_comm_world,mpi_err)
1206		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1207		mpi_comm_world,mpi_err)
1208		endif
1209	<
1209	>
1210		#else
1211	<
1211	>
1212		if (do_stress) then
1213		tau = tau_Temp
1214		virial = virial_Temp
1215		endif
1216	<
1216	>
1217		#endif
1218	<
1218	>
1219		end subroutine do_force_loop
1220
1221		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1222	<	eFrame, A, f, t, pot, vpair, fpair)
1222	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1223
1224	<	real( kind = dp ) :: pot, vpair, sw
1224	>	real( kind = dp ) :: vpair, sw
1225	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1226		real( kind = dp ), dimension(3) :: fpair
1227		real( kind = dp ), dimension(nLocal)   :: mfact
1228		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 921 | Line 1233 | contains
1233		logical, intent(inout) :: do_pot
1234		integer, intent(in) :: i, j
1235		real ( kind = dp ), intent(inout) :: rijsq
1236	<	real ( kind = dp )                :: r
1236	>	real ( kind = dp ), intent(inout) :: r_grp
1237		real ( kind = dp ), intent(inout) :: d(3)
1238	<	real ( kind = dp ) :: ebalance
1238	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1239	>	real ( kind = dp ), intent(inout) :: rCut
1240	>	real ( kind = dp ) :: r
1241		integer :: me_i, me_j
1242
1243	+	integer :: iHash
1244	+
1245		r = sqrt(rijsq)
1246		vpair = 0.0d0
1247		fpair(1:3) = 0.0d0
#	Line 938 | Line 1254 | contains
1254		me_j = atid(j)
1255		#endif
1256
1257	<	!    write(*,*) i, j, me_i, me_j
1258	<
1259	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1260	<
1261	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
946	<	PropertyMap(me_j)%is_LennardJones ) then
947	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
948	<	endif
949	<
1257	>	iHash = InteractionHash(me_i, me_j)
1258	>
1259	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1260	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1261	>	pot(VDW_POT), f, do_pot)
1262		endif
1263	<
1264	<	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1265	<
1266	<	if (PropertyMap(me_i)%is_Electrostatic .and. &
955	<	PropertyMap(me_j)%is_Electrostatic) then
956	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
957	<	pot, eFrame, f, t, do_pot)
958	<	endif
959	<
960	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
961	<	if ( PropertyMap(me_i)%is_Dipole .and. &
962	<	PropertyMap(me_j)%is_Dipole) then
963	<	if (FF_uses_RF .and. SIM_uses_RF) then
964	<	call accumulate_rf(i, j, r, eFrame, sw)
965	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
966	<	endif
967	<	endif
968	<	endif
1263	>
1264	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1265	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1266	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1267		endif
1268	<
1269	<
1270	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1271	<
974	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
975	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
976	<	pot, A, f, t, do_pot)
977	<	endif
978	<
1268	>
1269	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1270	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1271	>	pot(HB_POT), A, f, t, do_pot)
1272		endif
1273	<
1274	<	if (FF_uses_StickyPower .and. SIM_uses_stickypower) then
1275	<	if ( PropertyMap(me_i)%is_StickyPower .and. &
1276	<	PropertyMap(me_j)%is_StickyPower) then
984	<	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
985	<	pot, A, f, t, do_pot)
986	<	endif
1273	>
1274	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1275	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1276	>	pot(HB_POT), A, f, t, do_pot)
1277		endif
1278
1279	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1280	<
1281	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
992	<	PropertyMap(me_j)%is_GayBerne) then
993	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
994	<	pot, A, f, t, do_pot)
995	<	endif
996	<
1279	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1280	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1281	>	pot(VDW_POT), A, f, t, do_pot)
1282		endif
1283	<
1284	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1285	<
1286	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
1002	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1003	<	do_pot)
1004	<	endif
1005	<
1283	>
1284	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1285	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1286	>	pot(VDW_POT), A, f, t, do_pot)
1287		endif
1288	+
1289	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1290	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1291	+	pot(METALLIC_POT), f, do_pot)
1292	+	endif
1293	+
1294	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1295	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1296	+	pot(VDW_POT), A, f, t, do_pot)
1297	+	endif
1298	+
1299	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1300	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1301	+	pot(VDW_POT), A, f, t, do_pot)
1302	+	endif
1303
1304	<
1305	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1306	<
1011	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1012	<	if ( PropertyMap(me_i)%is_Shape .and. &
1013	<	PropertyMap(me_j)%is_Shape ) then
1014	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1015	<	pot, A, f, t, do_pot)
1016	<	endif
1017	<	if ( (PropertyMap(me_i)%is_Shape .and. &
1018	<	PropertyMap(me_j)%is_LennardJones) .or. &
1019	<	(PropertyMap(me_i)%is_LennardJones .and. &
1020	<	PropertyMap(me_j)%is_Shape) ) then
1021	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1022	<	pot, A, f, t, do_pot)
1023	<	endif
1304	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1305	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1306	>	pot(METALLIC_POT), f, do_pot)
1307		endif
1308
1309	+
1310	+
1311		end subroutine do_pair
1312
1313	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1313	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1314		do_pot, do_stress, eFrame, A, f, t, pot)
1315
1316	<	real( kind = dp ) :: pot, sw
1316	>	real( kind = dp ) :: sw
1317	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1318		real( kind = dp ), dimension(9,nLocal) :: eFrame
1319		real (kind=dp), dimension(9,nLocal) :: A
1320		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1036 | Line 1322 | contains
1322
1323		logical, intent(inout) :: do_pot, do_stress
1324		integer, intent(in) :: i, j
1325	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1325	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1326		real ( kind = dp )                :: r, rc
1327		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1328
1329	<	logical :: is_EAM_i, is_EAM_j
1329	>	integer :: me_i, me_j, iHash
1330
1045	–	integer :: me_i, me_j
1046	–
1047	–
1331		r = sqrt(rijsq)
1049	–	if (SIM_uses_molecular_cutoffs) then
1050	–	rc = sqrt(rcijsq)
1051	–	else
1052	–	rc = r
1053	–	endif
1332
1055	–
1333		#ifdef IS_MPI
1334		me_i = atid_row(i)
1335		me_j = atid_col(j)
#	Line 1061 | Line 1338 | contains
1338		me_j = atid(j)
1339		#endif
1340
1341	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1341	>	iHash = InteractionHash(me_i, me_j)
1342
1343	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1344	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1068	<
1343	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1344	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1345		endif
1346
1347	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1348	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1349	+	endif
1350	+
1351		end subroutine do_prepair
1352
1353
1354		subroutine do_preforce(nlocal,pot)
1355		integer :: nlocal
1356	<	real( kind = dp ) :: pot
1356	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1357
1358		if (FF_uses_EAM .and. SIM_uses_EAM) then
1359	<	call calc_EAM_preforce_Frho(nlocal,pot)
1359	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1360		endif
1361	+	if (FF_uses_SC .and. SIM_uses_SC) then
1362	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1363	+	endif
1364
1365
1366		end subroutine do_preforce
#	Line 1162 | Line 1445 | contains
1445		pot_Col = 0.0_dp
1446		pot_Temp = 0.0_dp
1447
1165	–	rf_Row = 0.0_dp
1166	–	rf_Col = 0.0_dp
1167	–	rf_Temp = 0.0_dp
1168	–
1448		#endif
1449
1450		if (FF_uses_EAM .and. SIM_uses_EAM) then
1451		call clean_EAM()
1452		endif
1453
1175	–	rf = 0.0_dp
1454		tau_Temp = 0.0_dp
1455		virial_Temp = 0.0_dp
1456		end subroutine zero_work_arrays
#	Line 1261 | Line 1539 | contains
1539
1540		function FF_UsesDirectionalAtoms() result(doesit)
1541		logical :: doesit
1542	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1265	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1266	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1542	>	doesit = FF_uses_DirectionalAtoms
1543		end function FF_UsesDirectionalAtoms
1544
1545		function FF_RequiresPrepairCalc() result(doesit)
1546		logical :: doesit
1547	<	doesit = FF_uses_EAM
1547	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1548	>	.or. FF_uses_MEAM
1549		end function FF_RequiresPrepairCalc
1550
1274	–	function FF_RequiresPostpairCalc() result(doesit)
1275	–	logical :: doesit
1276	–	doesit = FF_uses_RF
1277	–	end function FF_RequiresPostpairCalc
1278	–
1551		#ifdef PROFILE
1552		function getforcetime() result(totalforcetime)
1553		real(kind=dp) :: totalforcetime

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines