ViewVC Help

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

root/group/trunk/OOPSE-4/src/UseTheForce/doForces.F90

Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1729 by chrisfen, Thu Nov 11 21:46:29 2004 UTC vs.
Revision 2530 by chuckv, Fri Dec 30 00:18:28 2005 UTC

#	Line 1 | Line 1
1	+	!!
2	+	!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	+	!!
4	+	!! The University of Notre Dame grants you ("Licensee") a
5	+	!! non-exclusive, royalty free, license to use, modify and
6	+	!! redistribute this software in source and binary code form, provided
7	+	!! that the following conditions are met:
8	+	!!
9	+	!! 1. Acknowledgement of the program authors must be made in any
10	+	!!    publication of scientific results based in part on use of the
11	+	!!    program.  An acceptable form of acknowledgement is citation of
12	+	!!    the article in which the program was described (Matthew
13	+	!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	+	!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	+	!!    Parallel Simulation Engine for Molecular Dynamics,"
16	+	!!    J. Comput. Chem. 26, pp. 252-271 (2005))
17	+	!!
18	+	!! 2. Redistributions of source code must retain the above copyright
19	+	!!    notice, this list of conditions and the following disclaimer.
20	+	!!
21	+	!! 3. Redistributions in binary form must reproduce the above copyright
22	+	!!    notice, this list of conditions and the following disclaimer in the
23	+	!!    documentation and/or other materials provided with the
24	+	!!    distribution.
25	+	!!
26	+	!! This software is provided "AS IS," without a warranty of any
27	+	!! kind. All express or implied conditions, representations and
28	+	!! warranties, including any implied warranty of merchantability,
29	+	!! fitness for a particular purpose or non-infringement, are hereby
30	+	!! excluded.  The University of Notre Dame and its licensors shall not
31	+	!! be liable for any damages suffered by licensee as a result of
32	+	!! using, modifying or distributing the software or its
33	+	!! derivatives. In no event will the University of Notre Dame or its
34	+	!! licensors be liable for any lost revenue, profit or data, or for
35	+	!! direct, indirect, special, consequential, incidental or punitive
36	+	!! damages, however caused and regardless of the theory of liability,
37	+	!! arising out of the use of or inability to use software, even if the
38	+	!! University of Notre Dame has been advised of the possibility of
39	+	!! such damages.
40	+	!!
41	+
42		!! doForces.F90
43		!! module doForces
44		!! Calculates Long Range forces.
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.8 2004-11-11 21:46:29 chrisfen Exp $, $Date: 2004-11-11 21:46:29 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $
48	>	!! @version $Id: doForces.F90,v 1.72 2005-12-30 00:18:28 chuckv Exp $, $Date: 2005-12-30 00:18:28 $, $Name: not supported by cvs2svn $, $Revision: 1.72 $
49
50	+
51		module doForces
52		use force_globals
53		use simulation
#	Line 14 | Line 56 | module doForces
56		use switcheroo
57		use neighborLists
58		use lj
59	<	use sticky_pair
60	<	use dipole_dipole
61	<	use charge_charge
20	<	use reaction_field
21	<	use gb_pair
59	>	use sticky
60	>	use electrostatic_module
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 32 | 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
39	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
42	–	logical, save :: havePropertyMap = .false.
86		logical, save :: haveSaneForceField = .false.
87	<
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
96	<	logical, save :: FF_uses_LennardJones
47	<	logical, save :: FF_uses_Electrostatic
48	<	logical, save :: FF_uses_charges
49	<	logical, save :: FF_uses_dipoles
50	<	logical, save :: FF_uses_sticky
96	>	logical, save :: FF_uses_Dipoles
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
58	–	logical, save :: SIM_uses_LennardJones
59	–	logical, save :: SIM_uses_Electrostatics
60	–	logical, save :: SIM_uses_Charges
61	–	logical, save :: SIM_uses_Dipoles
62	–	logical, save :: SIM_uses_Sticky
63	–	logical, save :: SIM_uses_GayBerne
104		logical, save :: SIM_uses_EAM
105	<	logical, save :: SIM_uses_Shapes
106	<	logical, save :: SIM_uses_FLARB
67	<	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
71	–	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
77	–	public :: setRlistDF
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 82 | 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.
88	<	logical :: is_LennardJones  = .false.
89	<	logical :: is_Electrostatic = .false.
90	<	logical :: is_Charge        = .false.
91	<	logical :: is_Dipole        = .false.
92	<	logical :: is_Sticky        = .false.
93	<	logical :: is_GayBerne      = .false.
94	<	logical :: is_EAM           = .false.
95	<	logical :: is_Shape         = .false.
96	<	logical :: is_FLARB         = .false.
97	<	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 )
104	<
105	<	real(kind=dp) :: this_rlist
106	<
107	<	rlist = this_rlist
108	<	rlistsq = rlist * rlist
109	<
110	<	haveRlist = .true.
111	<
112	<	end subroutine setRlistDF
113	<
114	<	subroutine createPropertyMap(status)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
116	–	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))
191	>
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)
139	<	PropertyMap(i)%is_LennardJones = thisProperty
140	<
141	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
142	<	PropertyMap(i)%is_Electrostatic = thisProperty
217	>	do j = i, nAtypes
218
219	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
220	<	PropertyMap(i)%is_Charge = thisProperty
146	<
147	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
148	<	PropertyMap(i)%is_Dipole = thisProperty
219	>	iHash = 0
220	>	myRcut = 0.0_dp
221
222	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
223	<	PropertyMap(i)%is_Sticky = 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_GayBerne", thisProperty)
233	<	PropertyMap(i)%is_GayBerne = 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_EAM", thisProperty)
245	<	PropertyMap(i)%is_EAM = 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_Shape", thisProperty)
249	<	PropertyMap(i)%is_Shape = 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_FLARB", thisProperty)
253	<	PropertyMap(i)%is_FLARB = thisProperty
252	>	if (i_is_SC .and. j_is_SC) then
253	>	iHash = ior(iHash, SC_PAIR)
254	>	endif
255	>
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	>	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_GayBerne = SimUsesGayBerne()
285	<	SIM_uses_EAM = SimUsesEAM()
179	<	SIM_uses_Shapes = SimUsesShapes()
180	<	SIM_uses_FLARB = SimUsesFLARB()
181	<	SIM_uses_RF = SimUsesRF()
182	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
183	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
184	<	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 :: i_is_SC
285	>	logical :: GtypeFound
286
287	<	haveSIMvariables = .true.
287	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
288	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
289	>	integer :: nGroupsInRow
290	>	integer :: nGroupsInCol
291	>	integer :: nGroupTypesRow,nGroupTypesCol
292	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
293	>	real(kind=dp) :: biggestAtypeCutoff
294
295	<	return
296	<	end subroutine setSimVariables
295	>	if (.not. haveInteractionHash) then
296	>	call createInteractionHash()
297	>	endif
298	>	#ifdef IS_MPI
299	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
300	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
301	>	#endif
302	>	nAtypes = getSize(atypes)
303	>	! Set all of the initial cutoffs to zero.
304	>	atypeMaxCutoff = 0.0_dp
305	>	do i = 1, nAtypes
306	>	if (SimHasAtype(i)) then
307	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
308	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
309	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
310	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
311	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
312	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
313	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
314	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
315	>
316	>	if (haveDefaultCutoffs) then
317	>	atypeMaxCutoff(i) = defaultRcut
318	>	else
319	>	if (i_is_LJ) then
320	>	thisRcut = getSigma(i) * 2.5_dp
321	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
322	>	endif
323	>	if (i_is_Elect) then
324	>	thisRcut = defaultRcut
325	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
326	>	endif
327	>	if (i_is_Sticky) then
328	>	thisRcut = getStickyCut(i)
329	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
330	>	endif
331	>	if (i_is_StickyP) then
332	>	thisRcut = getStickyPowerCut(i)
333	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
334	>	endif
335	>	if (i_is_GB) then
336	>	thisRcut = getGayBerneCut(i)
337	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
338	>	endif
339	>	if (i_is_EAM) then
340	>	thisRcut = getEAMCut(i)
341	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
342	>	endif
343	>	if (i_is_Shape) then
344	>	thisRcut = getShapeCut(i)
345	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
346	>	endif
347	>	if (i_is_SC) then
348	>	thisRcut = getSCCut(i)
349	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
350	>	endif
351	>	endif
352	>
353	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
354	>	biggestAtypeCutoff = atypeMaxCutoff(i)
355	>	endif
356
357	<	subroutine doReadyCheck(error)
358	<	integer, intent(out) :: error
357	>	endif
358	>	enddo
359	>
360	>	istart = 1
361	>	jstart = 1
362	>	#ifdef IS_MPI
363	>	iend = nGroupsInRow
364	>	jend = nGroupsInCol
365	>	#else
366	>	iend = nGroups
367	>	jend = nGroups
368	>	#endif
369	>
370	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
371	>	if(.not.allocated(groupToGtypeRow)) then
372	>	!  allocate(groupToGtype(iend))
373	>	allocate(groupToGtypeRow(iend))
374	>	else
375	>	deallocate(groupToGtypeRow)
376	>	allocate(groupToGtypeRow(iend))
377	>	endif
378	>	if(.not.allocated(groupMaxCutoffRow)) then
379	>	allocate(groupMaxCutoffRow(iend))
380	>	else
381	>	deallocate(groupMaxCutoffRow)
382	>	allocate(groupMaxCutoffRow(iend))
383	>	end if
384
385	<	integer :: myStatus
385	>	if(.not.allocated(gtypeMaxCutoffRow)) then
386	>	allocate(gtypeMaxCutoffRow(iend))
387	>	else
388	>	deallocate(gtypeMaxCutoffRow)
389	>	allocate(gtypeMaxCutoffRow(iend))
390	>	endif
391
392	<	error = 0
392	>
393	>	#ifdef IS_MPI
394	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
395	>	if(.not.associated(groupToGtypeCol)) then
396	>	allocate(groupToGtypeCol(jend))
397	>	else
398	>	deallocate(groupToGtypeCol)
399	>	allocate(groupToGtypeCol(jend))
400	>	end if
401	>
402	>	if(.not.associated(groupToGtypeCol)) then
403	>	allocate(groupToGtypeCol(jend))
404	>	else
405	>	deallocate(groupToGtypeCol)
406	>	allocate(groupToGtypeCol(jend))
407	>	end if
408	>	if(.not.associated(gtypeMaxCutoffCol)) then
409	>	allocate(gtypeMaxCutoffCol(jend))
410	>	else
411	>	deallocate(gtypeMaxCutoffCol)
412	>	allocate(gtypeMaxCutoffCol(jend))
413	>	end if
414	>
415	>	groupMaxCutoffCol = 0.0_dp
416	>	gtypeMaxCutoffCol = 0.0_dp
417	>
418	>	#endif
419	>	groupMaxCutoffRow = 0.0_dp
420	>	gtypeMaxCutoffRow = 0.0_dp
421	>
422	>
423	>	!! first we do a single loop over the cutoff groups to find the
424	>	!! largest cutoff for any atypes present in this group.  We also
425	>	!! create gtypes at this point.
426
427	<	if (.not. havePropertyMap) then
427	>	tol = 1.0d-6
428	>	nGroupTypesRow = 0
429
430	<	myStatus = 0
430	>	do i = istart, iend
431	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
432	>	groupMaxCutoffRow(i) = 0.0_dp
433	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
434	>	atom1 = groupListRow(ia)
435	>	#ifdef IS_MPI
436	>	me_i = atid_row(atom1)
437	>	#else
438	>	me_i = atid(atom1)
439	>	#endif
440	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
441	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
442	>	endif
443	>	enddo
444	>	if (nGroupTypesRow.eq.0) then
445	>	nGroupTypesRow = nGroupTypesRow + 1
446	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
447	>	groupToGtypeRow(i) = nGroupTypesRow
448	>	else
449	>	GtypeFound = .false.
450	>	do g = 1, nGroupTypesRow
451	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
452	>	groupToGtypeRow(i) = g
453	>	GtypeFound = .true.
454	>	endif
455	>	enddo
456	>	if (.not.GtypeFound) then
457	>	nGroupTypesRow = nGroupTypesRow + 1
458	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
459	>	groupToGtypeRow(i) = nGroupTypesRow
460	>	endif
461	>	endif
462	>	enddo
463
464	<	call createPropertyMap(myStatus)
464	>	#ifdef IS_MPI
465	>	do j = jstart, jend
466	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
467	>	groupMaxCutoffCol(j) = 0.0_dp
468	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
469	>	atom1 = groupListCol(ja)
470
471	<	if (myStatus .ne. 0) then
472	<	write(default_error, *) 'createPropertyMap failed in doForces!'
473	<	error = -1
474	<	return
471	>	me_j = atid_col(atom1)
472	>
473	>	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
474	>	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
475	>	endif
476	>	enddo
477	>
478	>	if (nGroupTypesCol.eq.0) then
479	>	nGroupTypesCol = nGroupTypesCol + 1
480	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
481	>	groupToGtypeCol(j) = nGroupTypesCol
482	>	else
483	>	GtypeFound = .false.
484	>	do g = 1, nGroupTypesCol
485	>	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
486	>	groupToGtypeCol(j) = g
487	>	GtypeFound = .true.
488	>	endif
489	>	enddo
490	>	if (.not.GtypeFound) then
491	>	nGroupTypesCol = nGroupTypesCol + 1
492	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
493	>	groupToGtypeCol(j) = nGroupTypesCol
494	>	endif
495		endif
496	+	enddo
497	+
498	+	#else
499	+	! Set pointers to information we just found
500	+	nGroupTypesCol = nGroupTypesRow
501	+	groupToGtypeCol => groupToGtypeRow
502	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
503	+	groupMaxCutoffCol => groupMaxCutoffRow
504	+	#endif
505	+
506	+	!! allocate the gtypeCutoffMap here.
507	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
508	+	!! then we do a double loop over all the group TYPES to find the cutoff
509	+	!! map between groups of two types
510	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
511	+
512	+	do i = 1, nGroupTypesRow
513	+	do j = 1, nGroupTypesCol
514	+
515	+	select case(cutoffPolicy)
516	+	case(TRADITIONAL_CUTOFF_POLICY)
517	+	thisRcut = tradRcut
518	+	case(MIX_CUTOFF_POLICY)
519	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
520	+	case(MAX_CUTOFF_POLICY)
521	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
522	+	case default
523	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
524	+	return
525	+	end select
526	+	gtypeCutoffMap(i,j)%rcut = thisRcut
527	+
528	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
529	+
530	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
531	+
532	+	if (.not.haveSkinThickness) then
533	+	skinThickness = 1.0_dp
534	+	endif
535	+
536	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
537	+
538	+	! sanity check
539	+
540	+	if (haveDefaultCutoffs) then
541	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
542	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
543	+	endif
544	+	endif
545	+	enddo
546	+	enddo
547	+
548	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
549	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
550	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
551	+	#ifdef IS_MPI
552	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
553	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
554	+	#endif
555	+	groupMaxCutoffCol => null()
556	+	gtypeMaxCutoffCol => null()
557	+
558	+	haveGtypeCutoffMap = .true.
559	+	end subroutine createGtypeCutoffMap
560	+
561	+	subroutine setCutoffs(defRcut, defRsw)
562	+
563	+	real(kind=dp),intent(in) :: defRcut, defRsw
564	+	character(len = statusMsgSize) :: errMsg
565	+	integer :: localError
566	+
567	+	defaultRcut = defRcut
568	+	defaultRsw = defRsw
569	+
570	+	defaultDoShift = .false.
571	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
572	+
573	+	write(errMsg, *) &
574	+	'cutoffRadius and switchingRadius are set to the same', newline &
575	+	// tab, 'value.  OOPSE will use shifted ', newline &
576	+	// tab, 'potentials instead of switching functions.'
577	+
578	+	call handleInfo("setCutoffs", errMsg)
579	+
580	+	defaultDoShift = .true.
581	+
582	+	endif
583	+
584	+	localError = 0
585	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
586	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
587	+	call setCutoffEAM( defaultRcut, localError)
588	+	if (localError /= 0) then
589	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
590	+	call handleError("setCutoffs", errMsg)
591	+	end if
592	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
593	+
594	+	haveDefaultCutoffs = .true.
595	+	haveGtypeCutoffMap = .false.
596	+	end subroutine setCutoffs
597	+
598	+	subroutine cWasLame()
599	+
600	+	VisitCutoffsAfterComputing = .true.
601	+	return
602	+
603	+	end subroutine cWasLame
604	+
605	+	subroutine setCutoffPolicy(cutPolicy)
606	+
607	+	integer, intent(in) :: cutPolicy
608	+
609	+	cutoffPolicy = cutPolicy
610	+	haveCutoffPolicy = .true.
611	+	haveGtypeCutoffMap = .false.
612	+
613	+	end subroutine setCutoffPolicy
614	+
615	+	subroutine setElectrostaticMethod( thisESM )
616	+
617	+	integer, intent(in) :: thisESM
618	+
619	+	electrostaticSummationMethod = thisESM
620	+	haveElectrostaticSummationMethod = .true.
621	+
622	+	end subroutine setElectrostaticMethod
623	+
624	+	subroutine setSkinThickness( thisSkin )
625	+
626	+	real(kind=dp), intent(in) :: thisSkin
627	+
628	+	skinThickness = thisSkin
629	+	haveSkinThickness = .true.
630	+	haveGtypeCutoffMap = .false.
631	+
632	+	end subroutine setSkinThickness
633	+
634	+	subroutine setSimVariables()
635	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
636	+	SIM_uses_EAM = SimUsesEAM()
637	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
638	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
639	+	SIM_uses_PBC = SimUsesPBC()
640	+
641	+	haveSIMvariables = .true.
642	+
643	+	return
644	+	end subroutine setSimVariables
645	+
646	+	subroutine doReadyCheck(error)
647	+	integer, intent(out) :: error
648	+
649	+	integer :: myStatus
650	+
651	+	error = 0
652	+
653	+	if (.not. haveInteractionHash) then
654	+	call createInteractionHash()
655		endif
656
657	+	if (.not. haveGtypeCutoffMap) then
658	+	call createGtypeCutoffMap()
659	+	endif
660	+
661	+
662	+	if (VisitCutoffsAfterComputing) then
663	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
664	+	endif
665	+
666	+
667		if (.not. haveSIMvariables) then
668		call setSimVariables()
669		endif
670
671	<	if (.not. haveRlist) then
672	<	write(default_error, *) 'rList has not been set in doForces!'
673	<	error = -1
674	<	return
675	<	endif
671	>	!  if (.not. haveRlist) then
672	>	!     write(default_error, *) 'rList has not been set in doForces!'
673	>	!     error = -1
674	>	!     return
675	>	!  endif
676
677		if (.not. haveNeighborList) then
678		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 239 | Line 695 | contains
695		#endif
696		return
697		end subroutine doReadyCheck
242	–
698
244	–	subroutine init_FF(use_RF_c, thisStat)
699
700	<	logical, intent(in) :: use_RF_c
700	>	subroutine init_FF(thisStat)
701
702		integer, intent(out) :: thisStat
703		integer :: my_status, nMatches
704		integer, pointer :: MatchList(:) => null()
251	–	real(kind=dp) :: rcut, rrf, rt, dielect
705
706		!! assume things are copacetic, unless they aren't
707		thisStat = 0
708
256	–	!! Fortran's version of a cast:
257	–	FF_uses_RF = use_RF_c
258	–
709		!! init_FF is called *after* all of the atom types have been
710		!! defined in atype_module using the new_atype subroutine.
711		!!
712		!! this will scan through the known atypes and figure out what
713		!! interactions are used by the force field.
714	<
714	>
715		FF_uses_DirectionalAtoms = .false.
266	–	FF_uses_LennardJones = .false.
267	–	FF_uses_Electrostatic = .false.
268	–	FF_uses_Charges = .false.
716		FF_uses_Dipoles = .false.
270	–	FF_uses_Sticky = .false.
717		FF_uses_GayBerne = .false.
718		FF_uses_EAM = .false.
719	<	FF_uses_Shapes = .false.
274	<	FF_uses_FLARB = .false.
275	<
719	>
720		call getMatchingElementList(atypes, "is_Directional", .true., &
721		nMatches, MatchList)
722		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
723
280	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
281	–	nMatches, MatchList)
282	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
283	–
284	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
285	–	nMatches, MatchList)
286	–	if (nMatches .gt. 0) then
287	–	FF_uses_Electrostatic = .true.
288	–	endif
289	–
290	–	call getMatchingElementList(atypes, "is_Charge", .true., &
291	–	nMatches, MatchList)
292	–	if (nMatches .gt. 0) then
293	–	FF_uses_charges = .true.
294	–	FF_uses_electrostatic = .true.
295	–	endif
296	–
724		call getMatchingElementList(atypes, "is_Dipole", .true., &
725		nMatches, MatchList)
726	<	if (nMatches .gt. 0) then
300	<	FF_uses_dipoles = .true.
301	<	FF_uses_electrostatic = .true.
302	<	FF_uses_DirectionalAtoms = .true.
303	<	endif
726	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
727
305	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
306	–	MatchList)
307	–	if (nMatches .gt. 0) then
308	–	FF_uses_Sticky = .true.
309	–	FF_uses_DirectionalAtoms = .true.
310	–	endif
311	–
728		call getMatchingElementList(atypes, "is_GayBerne", .true., &
729		nMatches, MatchList)
730	<	if (nMatches .gt. 0) then
731	<	FF_uses_GayBerne = .true.
316	<	FF_uses_DirectionalAtoms = .true.
317	<	endif
318	<
730	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
731	>
732		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
733		if (nMatches .gt. 0) FF_uses_EAM = .true.
321	–
322	–	call getMatchingElementList(atypes, "is_Shape", .true., &
323	–	nMatches, MatchList)
324	–	if (nMatches .gt. 0) then
325	–	FF_uses_Shapes = .true.
326	–	FF_uses_DirectionalAtoms = .true.
327	–	endif
734
329	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
330	–	nMatches, MatchList)
331	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
735
333	–	!! Assume sanity (for the sake of argument)
736		haveSaneForceField = .true.
335	–
336	–	!! check to make sure the FF_uses_RF setting makes sense
337	–
338	–	if (FF_uses_dipoles) then
339	–	if (FF_uses_RF) then
340	–	dielect = getDielect()
341	–	call initialize_rf(dielect)
342	–	endif
343	–	else
344	–	if (FF_uses_RF) then
345	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
346	–	thisStat = -1
347	–	haveSaneForceField = .false.
348	–	return
349	–	endif
350	–	endif
737
352	–	if (FF_uses_sticky) then
353	–	call check_sticky_FF(my_status)
354	–	if (my_status /= 0) then
355	–	thisStat = -1
356	–	haveSaneForceField = .false.
357	–	return
358	–	end if
359	–	endif
360	–
738		if (FF_uses_EAM) then
739	<	call init_EAM_FF(my_status)
739	>	call init_EAM_FF(my_status)
740		if (my_status /= 0) then
741		write(default_error, *) "init_EAM_FF returned a bad status"
742		thisStat = -1
#	Line 368 | Line 745 | contains
745		end if
746		endif
747
371	–	if (FF_uses_GayBerne) then
372	–	call check_gb_pair_FF(my_status)
373	–	if (my_status .ne. 0) then
374	–	thisStat = -1
375	–	haveSaneForceField = .false.
376	–	return
377	–	endif
378	–	endif
379	–
380	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
381	–	endif
382	–
748		if (.not. haveNeighborList) then
749		!! Create neighbor lists
750		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 754 | contains
754		return
755		endif
756		haveNeighborList = .true.
757	<	endif
758	<
757	>	endif
758	>
759		end subroutine init_FF
395	–
760
761	+
762		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
763		!------------------------------------------------------------->
764	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
764	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
765		do_pot_c, do_stress_c, error)
766		!! Position array provided by C, dimensioned by getNlocal
767		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 770 | contains
770		!! Rotation Matrix for each long range particle in simulation.
771		real( kind = dp), dimension(9, nLocal) :: A
772		!! Unit vectors for dipoles (lab frame)
773	<	real( kind = dp ), dimension(3,nLocal) :: u_l
773	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
774		!! Force array provided by C, dimensioned by getNlocal
775		real ( kind = dp ), dimension(3,nLocal) :: f
776		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 413 | Line 778 | contains
778
779		!! Stress Tensor
780		real( kind = dp), dimension(9) :: tau
781	<	real ( kind = dp ) :: pot
781	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
782		logical ( kind = 2) :: do_pot_c, do_stress_c
783		logical :: do_pot
784		logical :: do_stress
785		logical :: in_switching_region
786		#ifdef IS_MPI
787	<	real( kind = DP ) :: pot_local
787	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
788		integer :: nAtomsInRow
789		integer :: nAtomsInCol
790		integer :: nprocs
#	Line 434 | Line 799 | contains
799		integer :: nlist
800		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
801		real( kind = DP ) :: sw, dswdr, swderiv, mf
802	+	real( kind = DP ) :: rVal
803		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
804		real(kind=dp) :: rfpot, mu_i, virial
805	+	real(kind=dp):: rCut
806		integer :: me_i, me_j, n_in_i, n_in_j
807		logical :: is_dp_i
808		integer :: neighborListSize
#	Line 443 | Line 810 | contains
810		integer :: localError
811		integer :: propPack_i, propPack_j
812		integer :: loopStart, loopEnd, loop
813	+	integer :: iHash
814	+	integer :: i1
815	+
816
447	–	real(kind=dp) :: listSkin = 1.0
448	–
817		!! initialize local variables
818	<
818	>
819		#ifdef IS_MPI
820		pot_local = 0.0_dp
821		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 825 | contains
825		#else
826		natoms = nlocal
827		#endif
828	<
828	>
829		call doReadyCheck(localError)
830		if ( localError .ne. 0 ) then
831		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 833 | contains
833		return
834		end if
835		call zero_work_arrays()
836	<
836	>
837		do_pot = do_pot_c
838		do_stress = do_stress_c
839	<
839	>
840		! Gather all information needed by all force loops:
841	<
841	>
842		#ifdef IS_MPI
843	<
843	>
844		call gather(q, q_Row, plan_atom_row_3d)
845		call gather(q, q_Col, plan_atom_col_3d)
846
847		call gather(q_group, q_group_Row, plan_group_row_3d)
848		call gather(q_group, q_group_Col, plan_group_col_3d)
849	<
849	>
850		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
851	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
852	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
853	<
851	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
852	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
853	>
854		call gather(A, A_Row, plan_atom_row_rotation)
855		call gather(A, A_Col, plan_atom_col_rotation)
856		endif
857	<
857	>
858		#endif
859	<
859	>
860		!! Begin force loop timing:
861		#ifdef PROFILE
862		call cpu_time(forceTimeInitial)
863		nloops = nloops + 1
864		#endif
865	<
865	>
866		loopEnd = PAIR_LOOP
867		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
868		loopStart = PREPAIR_LOOP
#	Line 508 | Line 876 | contains
876		! (but only on the first time through):
877		if (loop .eq. loopStart) then
878		#ifdef IS_MPI
879	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
880	<	update_nlist)
879	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
880	>	update_nlist)
881		#else
882	<	call checkNeighborList(nGroups, q_group, listSkin, &
883	<	update_nlist)
882	>	call checkNeighborList(nGroups, q_group, skinThickness, &
883	>	update_nlist)
884		#endif
885		endif
886	<
886	>
887		if (update_nlist) then
888		!! save current configuration and construct neighbor list
889		#ifdef IS_MPI
#	Line 526 | Line 894 | contains
894		neighborListSize = size(list)
895		nlist = 0
896		endif
897	<
897	>
898		istart = 1
899		#ifdef IS_MPI
900		iend = nGroupsInRow
#	Line 536 | Line 904 | contains
904		outer: do i = istart, iend
905
906		if (update_nlist) point(i) = nlist + 1
907	<
907	>
908		n_in_i = groupStartRow(i+1) - groupStartRow(i)
909	<
909	>
910		if (update_nlist) then
911		#ifdef IS_MPI
912		jstart = 1
#	Line 553 | Line 921 | contains
921		! make sure group i has neighbors
922		if (jstart .gt. jend) cycle outer
923		endif
924	<
924	>
925		do jnab = jstart, jend
926		if (update_nlist) then
927		j = jnab
#	Line 562 | Line 930 | contains
930		endif
931
932		#ifdef IS_MPI
933	+	me_j = atid_col(j)
934		call get_interatomic_vector(q_group_Row(:,i), &
935		q_group_Col(:,j), d_grp, rgrpsq)
936		#else
937	+	me_j = atid(j)
938		call get_interatomic_vector(q_group(:,i), &
939		q_group(:,j), d_grp, rgrpsq)
940	<	#endif
940	>	#endif
941
942	<	if (rgrpsq < rlistsq) then
942	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
943		if (update_nlist) then
944		nlist = nlist + 1
945	<
945	>
946		if (nlist > neighborListSize) then
947		#ifdef IS_MPI
948		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 956 | contains
956		end if
957		neighborListSize = size(list)
958		endif
959	<
959	>
960		list(nlist) = j
961		endif
962	+
963	+
964
965	<	if (loop .eq. PAIR_LOOP) then
966	<	vij = 0.0d0
967	<	fij(1:3) = 0.0d0
968	<	endif
969	<
970	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
971	<	in_switching_region)
600	<
601	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
602	<
603	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
965	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
966	>
967	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
968	>	if (loop .eq. PAIR_LOOP) then
969	>	vij = 0.0d0
970	>	fij(1:3) = 0.0d0
971	>	endif
972
973	<	atom1 = groupListRow(ia)
973	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
974	>	group_switch, in_switching_region)
975
976	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
976	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
977	>
978	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
979
980	<	atom2 = groupListCol(jb)
980	>	atom1 = groupListRow(ia)
981
982	<	if (skipThisPair(atom1, atom2)) cycle inner
983	<
984	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
985	<	d_atm(1:3) = d_grp(1:3)
986	<	ratmsq = rgrpsq
987	<	else
982	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
983	>
984	>	atom2 = groupListCol(jb)
985	>
986	>	if (skipThisPair(atom1, atom2))  cycle inner
987	>
988	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
989	>	d_atm(1:3) = d_grp(1:3)
990	>	ratmsq = rgrpsq
991	>	else
992		#ifdef IS_MPI
993	<	call get_interatomic_vector(q_Row(:,atom1), &
994	<	q_Col(:,atom2), d_atm, ratmsq)
993	>	call get_interatomic_vector(q_Row(:,atom1), &
994	>	q_Col(:,atom2), d_atm, ratmsq)
995		#else
996	<	call get_interatomic_vector(q(:,atom1), &
997	<	q(:,atom2), d_atm, ratmsq)
996	>	call get_interatomic_vector(q(:,atom1), &
997	>	q(:,atom2), d_atm, ratmsq)
998		#endif
999	<	endif
1000	<
1001	<	if (loop .eq. PREPAIR_LOOP) then
999	>	endif
1000	>
1001	>	if (loop .eq. PREPAIR_LOOP) then
1002		#ifdef IS_MPI
1003	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1004	<	rgrpsq, d_grp, do_pot, do_stress, &
1005	<	u_l, A, f, t, pot_local)
1003	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1004	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1005	>	eFrame, A, f, t, pot_local)
1006		#else
1007	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1008	<	rgrpsq, d_grp, do_pot, do_stress, &
1009	<	u_l, A, f, t, pot)
1007	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1008	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1009	>	eFrame, A, f, t, pot)
1010		#endif
1011	<	else
1011	>	else
1012		#ifdef IS_MPI
1013	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1014	<	do_pot, &
1015	<	u_l, A, f, t, pot_local, vpair, fpair)
1013	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1014	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1015	>	fpair, d_grp, rgrp, rCut)
1016		#else
1017	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1018	<	do_pot,  &
1019	<	u_l, A, f, t, pot, vpair, fpair)
1020	<	#endif
1017	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1018	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1019	>	d_grp, rgrp, rCut)
1020	>	#endif
1021	>	vij = vij + vpair
1022	>	fij(1:3) = fij(1:3) + fpair(1:3)
1023	>	endif
1024	>	enddo inner
1025	>	enddo
1026
1027	<	vij = vij + vpair
1028	<	fij(1:3) = fij(1:3) + fpair(1:3)
1029	<	endif
1030	<	enddo inner
1031	<	enddo
1032	<
1033	<	if (loop .eq. PAIR_LOOP) then
1034	<	if (in_switching_region) then
1035	<	swderiv = vij*dswdr/rgrp
1036	<	fij(1) = fij(1) + swderiv*d_grp(1)
657	<	fij(2) = fij(2) + swderiv*d_grp(2)
658	<	fij(3) = fij(3) + swderiv*d_grp(3)
659	<
660	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
661	<	atom1=groupListRow(ia)
662	<	mf = mfactRow(atom1)
1027	>	if (loop .eq. PAIR_LOOP) then
1028	>	if (in_switching_region) then
1029	>	swderiv = vij*dswdr/rgrp
1030	>	fij(1) = fij(1) + swderiv*d_grp(1)
1031	>	fij(2) = fij(2) + swderiv*d_grp(2)
1032	>	fij(3) = fij(3) + swderiv*d_grp(3)
1033	>
1034	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1035	>	atom1=groupListRow(ia)
1036	>	mf = mfactRow(atom1)
1037		#ifdef IS_MPI
1038	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1039	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1040	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1038	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1039	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1040	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1041		#else
1042	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1043	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1044	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1042	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1043	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1044	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1045		#endif
1046	<	enddo
1047	<
1048	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1049	<	atom2=groupListCol(jb)
1050	<	mf = mfactCol(atom2)
1046	>	enddo
1047	>
1048	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1049	>	atom2=groupListCol(jb)
1050	>	mf = mfactCol(atom2)
1051		#ifdef IS_MPI
1052	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1053	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1054	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1052	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1053	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1054	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1055		#else
1056	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1057	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1058	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1056	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1057	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1058	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1059		#endif
1060	<	enddo
1060	>	enddo
1061	>	endif
1062	>
1063	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1064		endif
688	–
689	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1065		endif
1066	<	end if
1066	>	endif
1067		enddo
1068	+
1069		enddo outer
1070	<
1070	>
1071		if (update_nlist) then
1072		#ifdef IS_MPI
1073		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 1081 | contains
1081		update_nlist = .false.
1082		endif
1083		endif
1084	<
1084	>
1085		if (loop .eq. PREPAIR_LOOP) then
1086		call do_preforce(nlocal, pot)
1087		endif
1088	<
1088	>
1089		enddo
1090	<
1090	>
1091		!! Do timing
1092		#ifdef PROFILE
1093		call cpu_time(forceTimeFinal)
1094		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1095		#endif
1096	<
1096	>
1097		#ifdef IS_MPI
1098		!!distribute forces
1099	<
1099	>
1100		f_temp = 0.0_dp
1101		call scatter(f_Row,f_temp,plan_atom_row_3d)
1102		do i = 1,nlocal
1103		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1104		end do
1105	<
1105	>
1106		f_temp = 0.0_dp
1107		call scatter(f_Col,f_temp,plan_atom_col_3d)
1108		do i = 1,nlocal
1109		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1110		end do
1111	<
1111	>
1112		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1113		t_temp = 0.0_dp
1114		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 1117 | contains
1117		end do
1118		t_temp = 0.0_dp
1119		call scatter(t_Col,t_temp,plan_atom_col_3d)
1120	<
1120	>
1121		do i = 1,nlocal
1122		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1123		end do
1124		endif
1125	<
1125	>
1126		if (do_pot) then
1127		! scatter/gather pot_row into the members of my column
1128	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1129	<
1128	>	do i = 1,LR_POT_TYPES
1129	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1130	>	end do
1131		! scatter/gather pot_local into all other procs
1132		! add resultant to get total pot
1133		do i = 1, nlocal
1134	<	pot_local = pot_local + pot_Temp(i)
1134	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1135	>	+ pot_Temp(1:LR_POT_TYPES,i)
1136		enddo
1137	<
1137	>
1138		pot_Temp = 0.0_DP
1139	<
1140	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1139	>	do i = 1,LR_POT_TYPES
1140	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1141	>	end do
1142		do i = 1, nlocal
1143	<	pot_local = pot_local + pot_Temp(i)
1143	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1144	>	+ pot_Temp(1:LR_POT_TYPES,i)
1145		enddo
1146	<
1146	>
1147		endif
1148		#endif
1149	<
1150	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1151	<
772	<	if (FF_uses_RF .and. SIM_uses_RF) then
1149	>
1150	>	if (SIM_requires_postpair_calc) then
1151	>	do i = 1, nlocal
1152
1153	<	#ifdef IS_MPI
1154	<	call scatter(rf_Row,rf,plan_atom_row_3d)
776	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
777	<	do i = 1,nlocal
778	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
779	<	end do
780	<	#endif
1153	>	! we loop only over the local atoms, so we don't need row and column
1154	>	! lookups for the types
1155
1156	<	do i = 1, nLocal
1157	<
1158	<	rfpot = 0.0_DP
1156	>	me_i = atid(i)
1157	>
1158	>	! is the atom electrostatic?  See if it would have an
1159	>	! electrostatic interaction with itself
1160	>	iHash = InteractionHash(me_i,me_i)
1161	>
1162	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1163		#ifdef IS_MPI
1164	<	me_i = atid_row(i)
1164	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1165	>	t, do_pot)
1166		#else
1167	<	me_i = atid(i)
1167	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1168	>	t, do_pot)
1169		#endif
1170	+	endif
1171	+
1172	+
1173	+	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1174
1175	<	if (PropertyMap(me_i)%is_Dipole) then
1175	>	! loop over the excludes to accumulate RF stuff we've
1176	>	! left out of the normal pair loop
1177	>
1178	>	do i1 = 1, nSkipsForAtom(i)
1179	>	j = skipsForAtom(i, i1)
1180
1181	<	mu_i = getDipoleMoment(me_i)
1182	<
1183	<	!! The reaction field needs to include a self contribution
1184	<	!! to the field:
1185	<	call accumulate_self_rf(i, mu_i, u_l)
1186	<	!! Get the reaction field contribution to the
1187	<	!! potential and torques:
800	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1181	>	! prevent overcounting of the skips
1182	>	if (i.lt.j) then
1183	>	call get_interatomic_vector(q(:,i), &
1184	>	q(:,j), d_atm, ratmsq)
1185	>	rVal = dsqrt(ratmsq)
1186	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1187	>	in_switching_region)
1188		#ifdef IS_MPI
1189	<	pot_local = pot_local + rfpot
1189	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1190	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1191		#else
1192	<	pot = pot + rfpot
1193	<
1192	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1193	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1194		#endif
1195	<	endif
1196	<	enddo
1197	<	endif
1195	>	endif
1196	>	enddo
1197	>	endif
1198	>	enddo
1199		endif
1200
812	–
1201		#ifdef IS_MPI
1202
1203		if (do_pot) then
1204	<	pot = pot + pot_local
1205	<	!! we assume the c code will do the allreduce to get the total potential
818	<	!! we could do it right here if we needed to...
1204	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1205	>	mpi_comm_world,mpi_err)
1206		endif
1207
1208		if (do_stress) then
#	Line 833 | Line 1220 | contains
1220		endif
1221
1222		#endif
1223	<
1223	>
1224		end subroutine do_force_loop
1225	<
1225	>
1226		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1227	<	u_l, A, f, t, pot, vpair, fpair)
1227	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1228
1229	<	real( kind = dp ) :: pot, vpair, sw
1229	>	real( kind = dp ) :: vpair, sw
1230	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1231		real( kind = dp ), dimension(3) :: fpair
1232		real( kind = dp ), dimension(nLocal)   :: mfact
1233	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1233	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1234		real( kind = dp ), dimension(9,nLocal) :: A
1235		real( kind = dp ), dimension(3,nLocal) :: f
1236		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 850 | Line 1238 | contains
1238		logical, intent(inout) :: do_pot
1239		integer, intent(in) :: i, j
1240		real ( kind = dp ), intent(inout) :: rijsq
1241	<	real ( kind = dp )                :: r
1241	>	real ( kind = dp ), intent(inout) :: r_grp
1242		real ( kind = dp ), intent(inout) :: d(3)
1243	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1244	+	real ( kind = dp ), intent(inout) :: rCut
1245	+	real ( kind = dp ) :: r
1246		integer :: me_i, me_j
1247
1248	+	integer :: iHash
1249	+
1250		r = sqrt(rijsq)
1251		vpair = 0.0d0
1252		fpair(1:3) = 0.0d0
#	Line 866 | Line 1259 | contains
1259		me_j = atid(j)
1260		#endif
1261
1262	<	!    write(*,*) i, j, me_i, me_j
1262	>	iHash = InteractionHash(me_i, me_j)
1263
1264	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1265	<
1266	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
874	<	PropertyMap(me_j)%is_LennardJones ) then
875	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
876	<	endif
877	<
1264	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1265	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1266	>	pot(VDW_POT), f, do_pot)
1267		endif
1268
1269	<	if (FF_uses_charges .and. SIM_uses_charges) then
1270	<
1271	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
883	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
884	<	pot, f, do_pot)
885	<	endif
886	<
1269	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1270	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1271	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1272		endif
1273
1274	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1275	<
1276	<	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
1277	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1278	<	pot, u_l, f, t, do_pot)
1279	<	if (FF_uses_RF .and. SIM_uses_RF) then
1280	<	call accumulate_rf(i, j, r, u_l, sw)
1281	<	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
1282	<	endif
1283	<	endif
1274	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1275	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1276	>	pot(HB_POT), A, f, t, do_pot)
1277	>	endif
1278	>
1279	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1280	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1281	>	pot(HB_POT), A, f, t, do_pot)
1282	>	endif
1283	>
1284	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1285	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1286	>	pot(VDW_POT), A, f, t, do_pot)
1287	>	endif
1288	>
1289	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1290	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1291	>	pot(VDW_POT), A, f, t, do_pot)
1292	>	endif
1293	>
1294	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1295	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1296	>	pot(METALLIC_POT), f, do_pot)
1297	>	endif
1298	>
1299	>	if ( iand(iHash, SHAPE_PAIR).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	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1305	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1306	>	pot(VDW_POT), A, f, t, do_pot)
1307	>	endif
1308
1309	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1310	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1311	+	pot(METALLIC_POT), f, do_pot)
1312		endif
1313
1314	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1314	>
1315	>
1316	>	end subroutine do_pair
1317
1318	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1319	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
906	<	pot, A, f, t, do_pot)
907	<	endif
908	<
909	<	endif
1318	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1319	>	do_pot, do_stress, eFrame, A, f, t, pot)
1320
1321	+	real( kind = dp ) :: sw
1322	+	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1323	+	real( kind = dp ), dimension(9,nLocal) :: eFrame
1324	+	real (kind=dp), dimension(9,nLocal) :: A
1325	+	real (kind=dp), dimension(3,nLocal) :: f
1326	+	real (kind=dp), dimension(3,nLocal) :: t
1327
1328	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1329	<
1330	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
1331	<	PropertyMap(me_j)%is_GayBerne) then
1332	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1333	<	pot, u_l, f, t, do_pot)
1334	<	endif
1335	<
1328	>	logical, intent(inout) :: do_pot, do_stress
1329	>	integer, intent(in) :: i, j
1330	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1331	>	real ( kind = dp )                :: r, rc
1332	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1333	>
1334	>	integer :: me_i, me_j, iHash
1335	>
1336	>	r = sqrt(rijsq)
1337	>
1338	>	#ifdef IS_MPI
1339	>	me_i = atid_row(i)
1340	>	me_j = atid_col(j)
1341	>	#else
1342	>	me_i = atid(i)
1343	>	me_j = atid(j)
1344	>	#endif
1345	>
1346	>	iHash = InteractionHash(me_i, me_j)
1347	>
1348	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1349	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1350		endif
1351	+
1352	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1353	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1354	+	endif
1355
1356	+	end subroutine do_prepair
1357	+
1358	+
1359	+	subroutine do_preforce(nlocal,pot)
1360	+	integer :: nlocal
1361	+	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1362	+
1363		if (FF_uses_EAM .and. SIM_uses_EAM) then
1364	<
924	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
925	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
926	<	do_pot)
927	<	endif
928	<
1364	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1365		endif
1366	+	if (FF_uses_SC .and. SIM_uses_SC) then
1367	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1368	+	endif
1369
1370
1371	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1371	>	end subroutine do_preforce
1372
1373	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1374	<	if ( PropertyMap(me_i)%is_Shape .and. &
1375	<	PropertyMap(me_j)%is_Shape ) then
1376	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1377	<	pot, A, f, t, do_pot)
1373	>
1374	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1375	>
1376	>	real (kind = dp), dimension(3) :: q_i
1377	>	real (kind = dp), dimension(3) :: q_j
1378	>	real ( kind = dp ), intent(out) :: r_sq
1379	>	real( kind = dp ) :: d(3), scaled(3)
1380	>	integer i
1381	>
1382	>	d(1:3) = q_j(1:3) - q_i(1:3)
1383	>
1384	>	! Wrap back into periodic box if necessary
1385	>	if ( SIM_uses_PBC ) then
1386	>
1387	>	if( .not.boxIsOrthorhombic ) then
1388	>	! calc the scaled coordinates.
1389	>
1390	>	scaled = matmul(HmatInv, d)
1391	>
1392	>	! wrap the scaled coordinates
1393	>
1394	>	scaled = scaled  - anint(scaled)
1395	>
1396	>
1397	>	! calc the wrapped real coordinates from the wrapped scaled
1398	>	! coordinates
1399	>
1400	>	d = matmul(Hmat,scaled)
1401	>
1402	>	else
1403	>	! calc the scaled coordinates.
1404	>
1405	>	do i = 1, 3
1406	>	scaled(i) = d(i) * HmatInv(i,i)
1407	>
1408	>	! wrap the scaled coordinates
1409	>
1410	>	scaled(i) = scaled(i) - anint(scaled(i))
1411	>
1412	>	! calc the wrapped real coordinates from the wrapped scaled
1413	>	! coordinates
1414	>
1415	>	d(i) = scaled(i)*Hmat(i,i)
1416	>	enddo
1417		endif
1418	<
1418	>
1419		endif
942	–
943	–	end subroutine do_pair
1420
1421	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
946	<	do_pot, do_stress, u_l, A, f, t, pot)
1421	>	r_sq = dot_product(d,d)
1422
1423	<	real( kind = dp ) :: pot, sw
949	<	real( kind = dp ), dimension(3,nLocal) :: u_l
950	<	real (kind=dp), dimension(9,nLocal) :: A
951	<	real (kind=dp), dimension(3,nLocal) :: f
952	<	real (kind=dp), dimension(3,nLocal) :: t
953	<
954	<	logical, intent(inout) :: do_pot, do_stress
955	<	integer, intent(in) :: i, j
956	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
957	<	real ( kind = dp )                :: r, rc
958	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
959	<
960	<	logical :: is_EAM_i, is_EAM_j
961	<
962	<	integer :: me_i, me_j
963	<
1423	>	end subroutine get_interatomic_vector
1424
1425	<	r = sqrt(rijsq)
966	<	if (SIM_uses_molecular_cutoffs) then
967	<	rc = sqrt(rcijsq)
968	<	else
969	<	rc = r
970	<	endif
971	<
1425	>	subroutine zero_work_arrays()
1426
1427	<	#ifdef IS_MPI
1428	<	me_i = atid_row(i)
1429	<	me_j = atid_col(j)
1430	<	#else
1431	<	me_i = atid(i)
1432	<	me_j = atid(j)
1433	<	#endif
980	<
981	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
982	<
983	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
984	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
985	<
986	<	endif
987	<
988	<	end subroutine do_prepair
989	<
990	<
991	<	subroutine do_preforce(nlocal,pot)
992	<	integer :: nlocal
993	<	real( kind = dp ) :: pot
994	<
995	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
996	<	call calc_EAM_preforce_Frho(nlocal,pot)
997	<	endif
998	<
999	<
1000	<	end subroutine do_preforce
1001	<
1002	<
1003	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1004	<
1005	<	real (kind = dp), dimension(3) :: q_i
1006	<	real (kind = dp), dimension(3) :: q_j
1007	<	real ( kind = dp ), intent(out) :: r_sq
1008	<	real( kind = dp ) :: d(3), scaled(3)
1009	<	integer i
1010	<
1011	<	d(1:3) = q_j(1:3) - q_i(1:3)
1012	<
1013	<	! Wrap back into periodic box if necessary
1014	<	if ( SIM_uses_PBC ) then
1015	<
1016	<	if( .not.boxIsOrthorhombic ) then
1017	<	! calc the scaled coordinates.
1018	<
1019	<	scaled = matmul(HmatInv, d)
1020	<
1021	<	! wrap the scaled coordinates
1022	<
1023	<	scaled = scaled  - anint(scaled)
1024	<
1025	<
1026	<	! calc the wrapped real coordinates from the wrapped scaled
1027	<	! coordinates
1028	<
1029	<	d = matmul(Hmat,scaled)
1030	<
1031	<	else
1032	<	! calc the scaled coordinates.
1033	<
1034	<	do i = 1, 3
1035	<	scaled(i) = d(i) * HmatInv(i,i)
1036	<
1037	<	! wrap the scaled coordinates
1038	<
1039	<	scaled(i) = scaled(i) - anint(scaled(i))
1040	<
1041	<	! calc the wrapped real coordinates from the wrapped scaled
1042	<	! coordinates
1043	<
1044	<	d(i) = scaled(i)*Hmat(i,i)
1045	<	enddo
1046	<	endif
1047	<
1048	<	endif
1049	<
1050	<	r_sq = dot_product(d,d)
1051	<
1052	<	end subroutine get_interatomic_vector
1053	<
1054	<	subroutine zero_work_arrays()
1055	<
1056	<	#ifdef IS_MPI
1057	<
1058	<	q_Row = 0.0_dp
1059	<	q_Col = 0.0_dp
1427	>	#ifdef IS_MPI
1428	>
1429	>	q_Row = 0.0_dp
1430	>	q_Col = 0.0_dp
1431	>
1432	>	q_group_Row = 0.0_dp
1433	>	q_group_Col = 0.0_dp
1434
1435	<	q_group_Row = 0.0_dp
1436	<	q_group_Col = 0.0_dp
1437	<
1438	<	u_l_Row = 0.0_dp
1439	<	u_l_Col = 0.0_dp
1440	<
1441	<	A_Row = 0.0_dp
1442	<	A_Col = 0.0_dp
1443	<
1444	<	f_Row = 0.0_dp
1445	<	f_Col = 0.0_dp
1446	<	f_Temp = 0.0_dp
1447	<
1448	<	t_Row = 0.0_dp
1449	<	t_Col = 0.0_dp
1450	<	t_Temp = 0.0_dp
1451	<
1452	<	pot_Row = 0.0_dp
1079	<	pot_Col = 0.0_dp
1080	<	pot_Temp = 0.0_dp
1081	<
1082	<	rf_Row = 0.0_dp
1083	<	rf_Col = 0.0_dp
1084	<	rf_Temp = 0.0_dp
1085	<
1435	>	eFrame_Row = 0.0_dp
1436	>	eFrame_Col = 0.0_dp
1437	>
1438	>	A_Row = 0.0_dp
1439	>	A_Col = 0.0_dp
1440	>
1441	>	f_Row = 0.0_dp
1442	>	f_Col = 0.0_dp
1443	>	f_Temp = 0.0_dp
1444	>
1445	>	t_Row = 0.0_dp
1446	>	t_Col = 0.0_dp
1447	>	t_Temp = 0.0_dp
1448	>
1449	>	pot_Row = 0.0_dp
1450	>	pot_Col = 0.0_dp
1451	>	pot_Temp = 0.0_dp
1452	>
1453		#endif
1454	<
1455	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1456	<	call clean_EAM()
1457	<	endif
1458	<
1459	<	rf = 0.0_dp
1460	<	tau_Temp = 0.0_dp
1461	<	virial_Temp = 0.0_dp
1462	<	end subroutine zero_work_arrays
1463	<
1464	<	function skipThisPair(atom1, atom2) result(skip_it)
1465	<	integer, intent(in) :: atom1
1466	<	integer, intent(in), optional :: atom2
1467	<	logical :: skip_it
1468	<	integer :: unique_id_1, unique_id_2
1469	<	integer :: me_i,me_j
1470	<	integer :: i
1471	<
1472	<	skip_it = .false.
1473	<
1474	<	!! there are a number of reasons to skip a pair or a particle
1475	<	!! mostly we do this to exclude atoms who are involved in short
1476	<	!! range interactions (bonds, bends, torsions), but we also need
1477	<	!! to exclude some overcounted interactions that result from
1478	<	!! the parallel decomposition
1112	<
1454	>
1455	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1456	>	call clean_EAM()
1457	>	endif
1458	>
1459	>	tau_Temp = 0.0_dp
1460	>	virial_Temp = 0.0_dp
1461	>	end subroutine zero_work_arrays
1462	>
1463	>	function skipThisPair(atom1, atom2) result(skip_it)
1464	>	integer, intent(in) :: atom1
1465	>	integer, intent(in), optional :: atom2
1466	>	logical :: skip_it
1467	>	integer :: unique_id_1, unique_id_2
1468	>	integer :: me_i,me_j
1469	>	integer :: i
1470	>
1471	>	skip_it = .false.
1472	>
1473	>	!! there are a number of reasons to skip a pair or a particle
1474	>	!! mostly we do this to exclude atoms who are involved in short
1475	>	!! range interactions (bonds, bends, torsions), but we also need
1476	>	!! to exclude some overcounted interactions that result from
1477	>	!! the parallel decomposition
1478	>
1479		#ifdef IS_MPI
1480	<	!! in MPI, we have to look up the unique IDs for each atom
1481	<	unique_id_1 = AtomRowToGlobal(atom1)
1480	>	!! in MPI, we have to look up the unique IDs for each atom
1481	>	unique_id_1 = AtomRowToGlobal(atom1)
1482		#else
1483	<	!! in the normal loop, the atom numbers are unique
1484	<	unique_id_1 = atom1
1483	>	!! in the normal loop, the atom numbers are unique
1484	>	unique_id_1 = atom1
1485		#endif
1486	<
1487	<	!! We were called with only one atom, so just check the global exclude
1488	<	!! list for this atom
1489	<	if (.not. present(atom2)) then
1490	<	do i = 1, nExcludes_global
1491	<	if (excludesGlobal(i) == unique_id_1) then
1492	<	skip_it = .true.
1493	<	return
1494	<	end if
1495	<	end do
1496	<	return
1497	<	end if
1498	<
1486	>
1487	>	!! We were called with only one atom, so just check the global exclude
1488	>	!! list for this atom
1489	>	if (.not. present(atom2)) then
1490	>	do i = 1, nExcludes_global
1491	>	if (excludesGlobal(i) == unique_id_1) then
1492	>	skip_it = .true.
1493	>	return
1494	>	end if
1495	>	end do
1496	>	return
1497	>	end if
1498	>
1499		#ifdef IS_MPI
1500	<	unique_id_2 = AtomColToGlobal(atom2)
1500	>	unique_id_2 = AtomColToGlobal(atom2)
1501		#else
1502	<	unique_id_2 = atom2
1502	>	unique_id_2 = atom2
1503		#endif
1504	<
1504	>
1505		#ifdef IS_MPI
1506	<	!! this situation should only arise in MPI simulations
1507	<	if (unique_id_1 == unique_id_2) then
1508	<	skip_it = .true.
1509	<	return
1510	<	end if
1511	<
1512	<	!! this prevents us from doing the pair on multiple processors
1513	<	if (unique_id_1 < unique_id_2) then
1514	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1515	<	skip_it = .true.
1516	<	return
1517	<	endif
1518	<	else
1519	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1520	<	skip_it = .true.
1521	<	return
1522	<	endif
1523	<	endif
1506	>	!! this situation should only arise in MPI simulations
1507	>	if (unique_id_1 == unique_id_2) then
1508	>	skip_it = .true.
1509	>	return
1510	>	end if
1511	>
1512	>	!! this prevents us from doing the pair on multiple processors
1513	>	if (unique_id_1 < unique_id_2) then
1514	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1515	>	skip_it = .true.
1516	>	return
1517	>	endif
1518	>	else
1519	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1520	>	skip_it = .true.
1521	>	return
1522	>	endif
1523	>	endif
1524		#endif
1525	<
1526	<	!! the rest of these situations can happen in all simulations:
1527	<	do i = 1, nExcludes_global
1528	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1529	<	(excludesGlobal(i) == unique_id_2)) then
1530	<	skip_it = .true.
1531	<	return
1532	<	endif
1533	<	enddo
1534	<
1535	<	do i = 1, nSkipsForAtom(atom1)
1536	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1537	<	skip_it = .true.
1538	<	return
1539	<	endif
1540	<	end do
1541	<
1542	<	return
1543	<	end function skipThisPair
1544	<
1545	<	function FF_UsesDirectionalAtoms() result(doesit)
1546	<	logical :: doesit
1547	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1548	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1549	<	end function FF_UsesDirectionalAtoms
1550	<
1551	<	function FF_RequiresPrepairCalc() result(doesit)
1552	<	logical :: doesit
1553	<	doesit = FF_uses_EAM
1554	<	end function FF_RequiresPrepairCalc
1555	<
1190	<	function FF_RequiresPostpairCalc() result(doesit)
1191	<	logical :: doesit
1192	<	doesit = FF_uses_RF
1193	<	end function FF_RequiresPostpairCalc
1194	<
1525	>
1526	>	!! the rest of these situations can happen in all simulations:
1527	>	do i = 1, nExcludes_global
1528	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1529	>	(excludesGlobal(i) == unique_id_2)) then
1530	>	skip_it = .true.
1531	>	return
1532	>	endif
1533	>	enddo
1534	>
1535	>	do i = 1, nSkipsForAtom(atom1)
1536	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1537	>	skip_it = .true.
1538	>	return
1539	>	endif
1540	>	end do
1541	>
1542	>	return
1543	>	end function skipThisPair
1544	>
1545	>	function FF_UsesDirectionalAtoms() result(doesit)
1546	>	logical :: doesit
1547	>	doesit = FF_uses_DirectionalAtoms
1548	>	end function FF_UsesDirectionalAtoms
1549	>
1550	>	function FF_RequiresPrepairCalc() result(doesit)
1551	>	logical :: doesit
1552	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1553	>	.or. FF_uses_MEAM
1554	>	end function FF_RequiresPrepairCalc
1555	>
1556		#ifdef PROFILE
1557	<	function getforcetime() result(totalforcetime)
1558	<	real(kind=dp) :: totalforcetime
1559	<	totalforcetime = forcetime
1560	<	end function getforcetime
1557	>	function getforcetime() result(totalforcetime)
1558	>	real(kind=dp) :: totalforcetime
1559	>	totalforcetime = forcetime
1560	>	end function getforcetime
1561		#endif
1201	–
1202	–	!! This cleans componets of force arrays belonging only to fortran
1562
1563	<	subroutine add_stress_tensor(dpair, fpair)
1205	<
1206	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1207	<
1208	<	! because the d vector is the rj - ri vector, and
1209	<	! because fx, fy, fz are the force on atom i, we need a
1210	<	! negative sign here:
1211	<
1212	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1213	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1214	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1215	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1216	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1217	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1218	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1219	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1220	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1221	<
1222	<	virial_Temp = virial_Temp + &
1223	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1224	<
1225	<	end subroutine add_stress_tensor
1226	<
1227	<	end module doForces
1563	>	!! This cleans componets of force arrays belonging only to fortran
1564
1565	<	!! Interfaces for C programs to module....
1565	>	subroutine add_stress_tensor(dpair, fpair)
1566
1567	<	subroutine initFortranFF(use_RF_c, thisStat)
1232	<	use doForces, ONLY: init_FF
1233	<	logical, intent(in) :: use_RF_c
1567	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1568
1569	<	integer, intent(out) :: thisStat
1570	<	call init_FF(use_RF_c, thisStat)
1569	>	! because the d vector is the rj - ri vector, and
1570	>	! because fx, fy, fz are the force on atom i, we need a
1571	>	! negative sign here:
1572
1573	<	end subroutine initFortranFF
1573	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1574	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1575	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1576	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1577	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1578	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1579	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1580	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1581	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1582
1583	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1584	<	do_pot_c, do_stress_c, error)
1242	<
1243	<	use definitions, ONLY: dp
1244	<	use simulation
1245	<	use doForces, ONLY: do_force_loop
1246	<	!! Position array provided by C, dimensioned by getNlocal
1247	<	real ( kind = dp ), dimension(3, nLocal) :: q
1248	<	!! molecular center-of-mass position array
1249	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1250	<	!! Rotation Matrix for each long range particle in simulation.
1251	<	real( kind = dp), dimension(9, nLocal) :: A
1252	<	!! Unit vectors for dipoles (lab frame)
1253	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1254	<	!! Force array provided by C, dimensioned by getNlocal
1255	<	real ( kind = dp ), dimension(3,nLocal) :: f
1256	<	!! Torsion array provided by C, dimensioned by getNlocal
1257	<	real( kind = dp ), dimension(3,nLocal) :: t
1583	>	virial_Temp = virial_Temp + &
1584	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1585
1586	<	!! Stress Tensor
1587	<	real( kind = dp), dimension(9) :: tau
1588	<	real ( kind = dp ) :: pot
1262	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1263	<	integer :: error
1264	<
1265	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1266	<	do_pot_c, do_stress_c, error)
1267	<
1268	<	end subroutine doForceloop
1586	>	end subroutine add_stress_tensor
1587	>
1588	>	end module doForces

Diff Legend

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