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 1650 by gezelter, Tue Oct 26 22:24:52 2004 UTC vs.
Revision 2405 by chrisfen, Tue Nov 1 19:24:57 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 1.5 2004-10-26 22:24:44 gezelter Exp $, $Date: 2004-10-26 22:24:44 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $
48	>	!! @version $Id: doForces.F90,v 1.65 2005-11-01 19:24:54 chrisfen Exp $, $Date: 2005-11-01 19:24:54 $, $Name: not supported by cvs2svn $, $Revision: 1.65 $
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
#	Line 32 | Line 72 | module doForces
72
73		#define __FORTRAN90
74		#include "UseTheForce/fSwitchingFunction.h"
75	+	#include "UseTheForce/fCutoffPolicy.h"
76	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
77	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
39	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
42	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>	logical, save :: haveDefaultCutoffs = .false.
89	>	logical, save :: haveRlist = .false.
90	>
91		logical, save :: FF_uses_DirectionalAtoms
92	<	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
92	>	logical, save :: FF_uses_Dipoles
93		logical, save :: FF_uses_GayBerne
94		logical, save :: FF_uses_EAM
53	–	logical, save :: FF_uses_Shapes
54	–	logical, save :: FF_uses_FLARB
55	–	logical, save :: FF_uses_RF
95
96		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
97		logical, save :: SIM_uses_EAM
65	–	logical, save :: SIM_uses_Shapes
66	–	logical, save :: SIM_uses_FLARB
67	–	logical, save :: SIM_uses_RF
98		logical, save :: SIM_requires_postpair_calc
99		logical, save :: SIM_requires_prepair_calc
100		logical, save :: SIM_uses_PBC
71	–	logical, save :: SIM_uses_molecular_cutoffs
101
102	<	real(kind=dp), save :: rlist, rlistsq
102	>	integer, save :: electrostaticSummationMethod
103
104		public :: init_FF
105	+	public :: setDefaultCutoffs
106		public :: do_force_loop
107	<	public :: setRlistDF
107	>	public :: createInteractionHash
108	>	public :: createGtypeCutoffMap
109	>	public :: getStickyCut
110	>	public :: getStickyPowerCut
111	>	public :: getGayBerneCut
112	>	public :: getEAMCut
113	>	public :: getShapeCut
114
115		#ifdef PROFILE
116		public :: getforcetime
#	Line 82 | Line 118 | module doForces
118		real :: forceTimeInitial, forceTimeFinal
119		integer :: nLoops
120		#endif
121	+
122	+	!! Variables for cutoff mapping and interaction mapping
123	+	! Bit hash to determine pair-pair interactions.
124	+	integer, dimension(:,:), allocatable :: InteractionHash
125	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
126	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
127	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
128
129	<	type :: Properties
130	<	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
129	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
130	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
131
132	<	type(Properties), dimension(:),allocatable :: PropertyMap
132	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
133	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
134	>	type ::gtypeCutoffs
135	>	real(kind=dp) :: rcut
136	>	real(kind=dp) :: rcutsq
137	>	real(kind=dp) :: rlistsq
138	>	end type gtypeCutoffs
139	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
140
141	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
142	+	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
143	+	real(kind=dp),save :: listSkin
144	+
145		contains
146
147	<	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)
147	>	subroutine createInteractionHash(status)
148		integer :: nAtypes
149	<	integer :: status
149	>	integer, intent(out) :: status
150		integer :: i
151	<	logical :: thisProperty
152	<	real (kind=DP) :: thisDPproperty
151	>	integer :: j
152	>	integer :: iHash
153	>	!! Test Types
154	>	logical :: i_is_LJ
155	>	logical :: i_is_Elect
156	>	logical :: i_is_Sticky
157	>	logical :: i_is_StickyP
158	>	logical :: i_is_GB
159	>	logical :: i_is_EAM
160	>	logical :: i_is_Shape
161	>	logical :: j_is_LJ
162	>	logical :: j_is_Elect
163	>	logical :: j_is_Sticky
164	>	logical :: j_is_StickyP
165	>	logical :: j_is_GB
166	>	logical :: j_is_EAM
167	>	logical :: j_is_Shape
168	>	real(kind=dp) :: myRcut
169
170	<	status = 0
170	>	status = 0
171
172	+	if (.not. associated(atypes)) then
173	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
174	+	status = -1
175	+	return
176	+	endif
177	+
178		nAtypes = getSize(atypes)
179	<
179	>
180		if (nAtypes == 0) then
181		status = -1
182		return
183		end if
184	<
185	<	if (.not. allocated(PropertyMap)) then
186	<	allocate(PropertyMap(nAtypes))
184	>
185	>	if (.not. allocated(InteractionHash)) then
186	>	allocate(InteractionHash(nAtypes,nAtypes))
187	>	else
188	>	deallocate(InteractionHash)
189	>	allocate(InteractionHash(nAtypes,nAtypes))
190		endif
191
192	+	if (.not. allocated(atypeMaxCutoff)) then
193	+	allocate(atypeMaxCutoff(nAtypes))
194	+	else
195	+	deallocate(atypeMaxCutoff)
196	+	allocate(atypeMaxCutoff(nAtypes))
197	+	endif
198	+
199		do i = 1, nAtypes
200	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
201	<	PropertyMap(i)%is_Directional = thisProperty
200	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
201	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
202	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
203	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
204	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
205	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
206	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
207
208	<	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
208	>	do j = i, nAtypes
209
210	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
211	<	PropertyMap(i)%is_Charge = thisProperty
146	<
147	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
148	<	PropertyMap(i)%is_Dipole = thisProperty
210	>	iHash = 0
211	>	myRcut = 0.0_dp
212
213	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
214	<	PropertyMap(i)%is_Sticky = thisProperty
213	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
214	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
215	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
216	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
217	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
218	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
219	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
220
221	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
222	<	PropertyMap(i)%is_GayBerne = thisProperty
221	>	if (i_is_LJ .and. j_is_LJ) then
222	>	iHash = ior(iHash, LJ_PAIR)
223	>	endif
224	>
225	>	if (i_is_Elect .and. j_is_Elect) then
226	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
227	>	endif
228	>
229	>	if (i_is_Sticky .and. j_is_Sticky) then
230	>	iHash = ior(iHash, STICKY_PAIR)
231	>	endif
232
233	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
234	<	PropertyMap(i)%is_EAM = thisProperty
233	>	if (i_is_StickyP .and. j_is_StickyP) then
234	>	iHash = ior(iHash, STICKYPOWER_PAIR)
235	>	endif
236
237	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
238	<	PropertyMap(i)%is_Shape = thisProperty
237	>	if (i_is_EAM .and. j_is_EAM) then
238	>	iHash = ior(iHash, EAM_PAIR)
239	>	endif
240
241	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
242	<	PropertyMap(i)%is_FLARB = thisProperty
241	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
242	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
243	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
244	>
245	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
246	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
247	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
248	>
249	>
250	>	InteractionHash(i,j) = iHash
251	>	InteractionHash(j,i) = iHash
252	>
253	>	end do
254	>
255		end do
256
257	<	havePropertyMap = .true.
257	>	haveInteractionHash = .true.
258	>	end subroutine createInteractionHash
259
260	<	end subroutine createPropertyMap
260	>	subroutine createGtypeCutoffMap(stat)
261	>
262	>	integer, intent(out), optional :: stat
263	>	logical :: i_is_LJ
264	>	logical :: i_is_Elect
265	>	logical :: i_is_Sticky
266	>	logical :: i_is_StickyP
267	>	logical :: i_is_GB
268	>	logical :: i_is_EAM
269	>	logical :: i_is_Shape
270	>	logical :: GtypeFound
271	>
272	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
273	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
274	>	integer :: nGroupsInRow
275	>	integer :: nGroupsInCol
276	>	integer :: nGroupTypesRow,nGroupTypesCol
277	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
278	>	real(kind=dp) :: biggestAtypeCutoff
279	>
280	>	stat = 0
281	>	if (.not. haveInteractionHash) then
282	>	call createInteractionHash(myStatus)
283	>	if (myStatus .ne. 0) then
284	>	write(default_error, *) 'createInteractionHash failed in doForces!'
285	>	stat = -1
286	>	return
287	>	endif
288	>	endif
289	>	#ifdef IS_MPI
290	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
291	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
292	>	#endif
293	>	nAtypes = getSize(atypes)
294	>	! Set all of the initial cutoffs to zero.
295	>	atypeMaxCutoff = 0.0_dp
296	>	do i = 1, nAtypes
297	>	if (SimHasAtype(i)) then
298	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
299	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
300	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
301	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
302	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
303	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
304	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
305	>
306	>
307	>	if (haveDefaultCutoffs) then
308	>	atypeMaxCutoff(i) = defaultRcut
309	>	else
310	>	if (i_is_LJ) then
311	>	thisRcut = getSigma(i) * 2.5_dp
312	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
313	>	endif
314	>	if (i_is_Elect) then
315	>	thisRcut = defaultRcut
316	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
317	>	endif
318	>	if (i_is_Sticky) then
319	>	thisRcut = getStickyCut(i)
320	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	>	endif
322	>	if (i_is_StickyP) then
323	>	thisRcut = getStickyPowerCut(i)
324	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	>	endif
326	>	if (i_is_GB) then
327	>	thisRcut = getGayBerneCut(i)
328	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	>	endif
330	>	if (i_is_EAM) then
331	>	thisRcut = getEAMCut(i)
332	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	>	endif
334	>	if (i_is_Shape) then
335	>	thisRcut = getShapeCut(i)
336	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	>	endif
338	>	endif
339	>
340	>
341	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
342	>	biggestAtypeCutoff = atypeMaxCutoff(i)
343	>	endif
344	>
345	>	endif
346	>	enddo
347	>
348	>
349	>
350	>	istart = 1
351	>	jstart = 1
352	>	#ifdef IS_MPI
353	>	iend = nGroupsInRow
354	>	jend = nGroupsInCol
355	>	#else
356	>	iend = nGroups
357	>	jend = nGroups
358	>	#endif
359	>
360	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
361	>	if(.not.allocated(groupToGtypeRow)) then
362	>	!  allocate(groupToGtype(iend))
363	>	allocate(groupToGtypeRow(iend))
364	>	else
365	>	deallocate(groupToGtypeRow)
366	>	allocate(groupToGtypeRow(iend))
367	>	endif
368	>	if(.not.allocated(groupMaxCutoffRow)) then
369	>	allocate(groupMaxCutoffRow(iend))
370	>	else
371	>	deallocate(groupMaxCutoffRow)
372	>	allocate(groupMaxCutoffRow(iend))
373	>	end if
374	>
375	>	if(.not.allocated(gtypeMaxCutoffRow)) then
376	>	allocate(gtypeMaxCutoffRow(iend))
377	>	else
378	>	deallocate(gtypeMaxCutoffRow)
379	>	allocate(gtypeMaxCutoffRow(iend))
380	>	endif
381	>
382	>
383	>	#ifdef IS_MPI
384	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
385	>	if(.not.associated(groupToGtypeCol)) then
386	>	allocate(groupToGtypeCol(jend))
387	>	else
388	>	deallocate(groupToGtypeCol)
389	>	allocate(groupToGtypeCol(jend))
390	>	end if
391	>
392	>	if(.not.associated(groupToGtypeCol)) then
393	>	allocate(groupToGtypeCol(jend))
394	>	else
395	>	deallocate(groupToGtypeCol)
396	>	allocate(groupToGtypeCol(jend))
397	>	end if
398	>	if(.not.associated(gtypeMaxCutoffCol)) then
399	>	allocate(gtypeMaxCutoffCol(jend))
400	>	else
401	>	deallocate(gtypeMaxCutoffCol)
402	>	allocate(gtypeMaxCutoffCol(jend))
403	>	end if
404	>
405	>	groupMaxCutoffCol = 0.0_dp
406	>	gtypeMaxCutoffCol = 0.0_dp
407	>
408	>	#endif
409	>	groupMaxCutoffRow = 0.0_dp
410	>	gtypeMaxCutoffRow = 0.0_dp
411	>
412	>
413	>	!! first we do a single loop over the cutoff groups to find the
414	>	!! largest cutoff for any atypes present in this group.  We also
415	>	!! create gtypes at this point.
416	>
417	>	tol = 1.0d-6
418	>	nGroupTypesRow = 0
419	>
420	>	do i = istart, iend
421	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
422	>	groupMaxCutoffRow(i) = 0.0_dp
423	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
424	>	atom1 = groupListRow(ia)
425	>	#ifdef IS_MPI
426	>	me_i = atid_row(atom1)
427	>	#else
428	>	me_i = atid(atom1)
429	>	#endif
430	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
431	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
432	>	endif
433	>	enddo
434	>
435	>	if (nGroupTypesRow.eq.0) then
436	>	nGroupTypesRow = nGroupTypesRow + 1
437	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
438	>	groupToGtypeRow(i) = nGroupTypesRow
439	>	else
440	>	GtypeFound = .false.
441	>	do g = 1, nGroupTypesRow
442	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
443	>	groupToGtypeRow(i) = g
444	>	GtypeFound = .true.
445	>	endif
446	>	enddo
447	>	if (.not.GtypeFound) then
448	>	nGroupTypesRow = nGroupTypesRow + 1
449	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
450	>	groupToGtypeRow(i) = nGroupTypesRow
451	>	endif
452	>	endif
453	>	enddo
454
455	+	#ifdef IS_MPI
456	+	do j = jstart, jend
457	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
458	+	groupMaxCutoffCol(j) = 0.0_dp
459	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
460	+	atom1 = groupListCol(ja)
461	+
462	+	me_j = atid_col(atom1)
463	+
464	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
465	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
466	+	endif
467	+	enddo
468	+
469	+	if (nGroupTypesCol.eq.0) then
470	+	nGroupTypesCol = nGroupTypesCol + 1
471	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
472	+	groupToGtypeCol(j) = nGroupTypesCol
473	+	else
474	+	GtypeFound = .false.
475	+	do g = 1, nGroupTypesCol
476	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
477	+	groupToGtypeCol(j) = g
478	+	GtypeFound = .true.
479	+	endif
480	+	enddo
481	+	if (.not.GtypeFound) then
482	+	nGroupTypesCol = nGroupTypesCol + 1
483	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
484	+	groupToGtypeCol(j) = nGroupTypesCol
485	+	endif
486	+	endif
487	+	enddo
488	+
489	+	#else
490	+	! Set pointers to information we just found
491	+	nGroupTypesCol = nGroupTypesRow
492	+	groupToGtypeCol => groupToGtypeRow
493	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
494	+	groupMaxCutoffCol => groupMaxCutoffRow
495	+	#endif
496	+
497	+
498	+
499	+
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	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
523	+	skin = defaultRlist - defaultRcut
524	+	listSkin = skin ! set neighbor list skin thickness
525	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
526	+
527	+	! sanity check
528	+
529	+	if (haveDefaultCutoffs) then
530	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
531	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
532	+	endif
533	+	endif
534	+	enddo
535	+	enddo
536	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
537	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
538	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
539	+	#ifdef IS_MPI
540	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
541	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
542	+	#endif
543	+	groupMaxCutoffCol => null()
544	+	gtypeMaxCutoffCol => null()
545	+
546	+	haveGtypeCutoffMap = .true.
547	+	end subroutine createGtypeCutoffMap
548	+
549	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
550	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
551	+	integer, intent(in) :: cutPolicy
552	+
553	+	defaultRcut = defRcut
554	+	defaultRsw = defRsw
555	+	defaultRlist = defRlist
556	+	cutoffPolicy = cutPolicy
557	+
558	+	haveDefaultCutoffs = .true.
559	+	end subroutine setDefaultCutoffs
560	+
561	+	subroutine setCutoffPolicy(cutPolicy)
562	+
563	+	integer, intent(in) :: cutPolicy
564	+	cutoffPolicy = cutPolicy
565	+	call createGtypeCutoffMap()
566	+	end subroutine setCutoffPolicy
567	+
568	+
569		subroutine setSimVariables()
570		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
172	–	SIM_uses_LennardJones = SimUsesLennardJones()
173	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
174	–	SIM_uses_Charges = SimUsesCharges()
175	–	SIM_uses_Dipoles = SimUsesDipoles()
176	–	SIM_uses_Sticky = SimUsesSticky()
177	–	SIM_uses_GayBerne = SimUsesGayBerne()
571		SIM_uses_EAM = SimUsesEAM()
179	–	SIM_uses_Shapes = SimUsesShapes()
180	–	SIM_uses_FLARB = SimUsesFLARB()
181	–	SIM_uses_RF = SimUsesRF()
572		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
573		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
574		SIM_uses_PBC = SimUsesPBC()
#	Line 194 | Line 584 | contains
584		integer :: myStatus
585
586		error = 0
197	–
198	–	if (.not. havePropertyMap) then
587
588	<	myStatus = 0
588	>	if (.not. haveInteractionHash) then
589	>	myStatus = 0
590	>	call createInteractionHash(myStatus)
591	>	if (myStatus .ne. 0) then
592	>	write(default_error, *) 'createInteractionHash failed in doForces!'
593	>	error = -1
594	>	return
595	>	endif
596	>	endif
597
598	<	call createPropertyMap(myStatus)
599	<
598	>	if (.not. haveGtypeCutoffMap) then
599	>	myStatus = 0
600	>	call createGtypeCutoffMap(myStatus)
601		if (myStatus .ne. 0) then
602	<	write(default_error, *) 'createPropertyMap failed in doForces!'
602	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
603		error = -1
604		return
605		endif
#	Line 212 | Line 609 | contains
609		call setSimVariables()
610		endif
611
612	<	if (.not. haveRlist) then
613	<	write(default_error, *) 'rList has not been set in doForces!'
614	<	error = -1
615	<	return
616	<	endif
612	>	!  if (.not. haveRlist) then
613	>	!     write(default_error, *) 'rList has not been set in doForces!'
614	>	!     error = -1
615	>	!     return
616	>	!  endif
617
618		if (.not. haveNeighborList) then
619		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 239 | Line 636 | contains
636		#endif
637		return
638		end subroutine doReadyCheck
242	–
639
244	–	subroutine init_FF(use_RF_c, thisStat)
640
641	<	logical, intent(in) :: use_RF_c
641	>	subroutine init_FF(thisESM, thisStat)
642
643	+	integer, intent(in) :: thisESM
644		integer, intent(out) :: thisStat
645		integer :: my_status, nMatches
646		integer, pointer :: MatchList(:) => null()
251	–	real(kind=dp) :: rcut, rrf, rt, dielect
647
648		!! assume things are copacetic, unless they aren't
649		thisStat = 0
650
651	<	!! Fortran's version of a cast:
652	<	FF_uses_RF = use_RF_c
258	<
651	>	electrostaticSummationMethod = thisESM
652	>
653		!! init_FF is called *after* all of the atom types have been
654		!! defined in atype_module using the new_atype subroutine.
655		!!
656		!! this will scan through the known atypes and figure out what
657		!! interactions are used by the force field.
658	<
658	>
659		FF_uses_DirectionalAtoms = .false.
266	–	FF_uses_LennardJones = .false.
267	–	FF_uses_Electrostatic = .false.
268	–	FF_uses_Charges = .false.
660		FF_uses_Dipoles = .false.
270	–	FF_uses_Sticky = .false.
661		FF_uses_GayBerne = .false.
662		FF_uses_EAM = .false.
663	<	FF_uses_Shapes = .false.
274	<	FF_uses_FLARB = .false.
275	<
663	>
664		call getMatchingElementList(atypes, "is_Directional", .true., &
665		nMatches, MatchList)
666		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
667
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	–
668		call getMatchingElementList(atypes, "is_Dipole", .true., &
669		nMatches, MatchList)
670	<	if (nMatches .gt. 0) then
300	<	FF_uses_dipoles = .true.
301	<	FF_uses_electrostatic = .true.
302	<	FF_uses_DirectionalAtoms = .true.
303	<	endif
304	<
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
670	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
671
672		call getMatchingElementList(atypes, "is_GayBerne", .true., &
673		nMatches, MatchList)
674	<	if (nMatches .gt. 0) then
675	<	FF_uses_GayBerne = .true.
316	<	FF_uses_DirectionalAtoms = .true.
317	<	endif
318	<
674	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
675	>
676		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
677		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
678
329	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
330	–	nMatches, MatchList)
331	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
679
333	–	!! Assume sanity (for the sake of argument)
680		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
681
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	–
682		if (FF_uses_EAM) then
683	<	call init_EAM_FF(my_status)
683	>	call init_EAM_FF(my_status)
684		if (my_status /= 0) then
685		write(default_error, *) "init_EAM_FF returned a bad status"
686		thisStat = -1
#	Line 368 | Line 689 | contains
689		end if
690		endif
691
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	–
692		if (.not. haveNeighborList) then
693		!! Create neighbor lists
694		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 698 | contains
698		return
699		endif
700		haveNeighborList = .true.
701	<	endif
702	<
701	>	endif
702	>
703		end subroutine init_FF
395	–
704
705	+
706		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
707		!------------------------------------------------------------->
708	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
708	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
709		do_pot_c, do_stress_c, error)
710		!! Position array provided by C, dimensioned by getNlocal
711		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 714 | contains
714		!! Rotation Matrix for each long range particle in simulation.
715		real( kind = dp), dimension(9, nLocal) :: A
716		!! Unit vectors for dipoles (lab frame)
717	<	real( kind = dp ), dimension(3,nLocal) :: u_l
717	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
718		!! Force array provided by C, dimensioned by getNlocal
719		real ( kind = dp ), dimension(3,nLocal) :: f
720		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 413 | Line 722 | contains
722
723		!! Stress Tensor
724		real( kind = dp), dimension(9) :: tau
725	<	real ( kind = dp ) :: pot
725	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
726		logical ( kind = 2) :: do_pot_c, do_stress_c
727		logical :: do_pot
728		logical :: do_stress
729		logical :: in_switching_region
730		#ifdef IS_MPI
731	<	real( kind = DP ) :: pot_local
731	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
732		integer :: nAtomsInRow
733		integer :: nAtomsInCol
734		integer :: nprocs
#	Line 434 | Line 743 | contains
743		integer :: nlist
744		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
745		real( kind = DP ) :: sw, dswdr, swderiv, mf
746	+	real( kind = DP ) :: rVal
747		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
748		real(kind=dp) :: rfpot, mu_i, virial
749		integer :: me_i, me_j, n_in_i, n_in_j
#	Line 443 | Line 753 | contains
753		integer :: localError
754		integer :: propPack_i, propPack_j
755		integer :: loopStart, loopEnd, loop
756	+	integer :: iHash
757	+	integer :: i1
758	+
759
447	–	real(kind=dp) :: listSkin = 1.0
448	–
760		!! initialize local variables
761	<
761	>
762		#ifdef IS_MPI
763		pot_local = 0.0_dp
764		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 768 | contains
768		#else
769		natoms = nlocal
770		#endif
771	<
771	>
772		call doReadyCheck(localError)
773		if ( localError .ne. 0 ) then
774		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 776 | contains
776		return
777		end if
778		call zero_work_arrays()
779	<
779	>
780		do_pot = do_pot_c
781		do_stress = do_stress_c
782	<
782	>
783		! Gather all information needed by all force loops:
784	<
784	>
785		#ifdef IS_MPI
786	<
786	>
787		call gather(q, q_Row, plan_atom_row_3d)
788		call gather(q, q_Col, plan_atom_col_3d)
789
790		call gather(q_group, q_group_Row, plan_group_row_3d)
791		call gather(q_group, q_group_Col, plan_group_col_3d)
792	<
792	>
793		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
794	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
795	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
796	<
794	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
795	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
796	>
797		call gather(A, A_Row, plan_atom_row_rotation)
798		call gather(A, A_Col, plan_atom_col_rotation)
799		endif
800	<
800	>
801		#endif
802	<
802	>
803		!! Begin force loop timing:
804		#ifdef PROFILE
805		call cpu_time(forceTimeInitial)
806		nloops = nloops + 1
807		#endif
808	<
808	>
809		loopEnd = PAIR_LOOP
810		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
811		loopStart = PREPAIR_LOOP
#	Line 509 | Line 820 | contains
820		if (loop .eq. loopStart) then
821		#ifdef IS_MPI
822		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
823	<	update_nlist)
823	>	update_nlist)
824		#else
825		call checkNeighborList(nGroups, q_group, listSkin, &
826	<	update_nlist)
826	>	update_nlist)
827		#endif
828		endif
829	<
829	>
830		if (update_nlist) then
831		!! save current configuration and construct neighbor list
832		#ifdef IS_MPI
#	Line 526 | Line 837 | contains
837		neighborListSize = size(list)
838		nlist = 0
839		endif
840	<
840	>
841		istart = 1
842		#ifdef IS_MPI
843		iend = nGroupsInRow
#	Line 536 | Line 847 | contains
847		outer: do i = istart, iend
848
849		if (update_nlist) point(i) = nlist + 1
850	<
850	>
851		n_in_i = groupStartRow(i+1) - groupStartRow(i)
852	<
852	>
853		if (update_nlist) then
854		#ifdef IS_MPI
855		jstart = 1
#	Line 553 | Line 864 | contains
864		! make sure group i has neighbors
865		if (jstart .gt. jend) cycle outer
866		endif
867	<
867	>
868		do jnab = jstart, jend
869		if (update_nlist) then
870		j = jnab
#	Line 562 | Line 873 | contains
873		endif
874
875		#ifdef IS_MPI
876	+	me_j = atid_col(j)
877		call get_interatomic_vector(q_group_Row(:,i), &
878		q_group_Col(:,j), d_grp, rgrpsq)
879		#else
880	+	me_j = atid(j)
881		call get_interatomic_vector(q_group(:,i), &
882		q_group(:,j), d_grp, rgrpsq)
883	<	#endif
883	>	#endif
884
885	<	if (rgrpsq < rlistsq) then
885	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
886		if (update_nlist) then
887		nlist = nlist + 1
888	<
888	>
889		if (nlist > neighborListSize) then
890		#ifdef IS_MPI
891		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 899 | contains
899		end if
900		neighborListSize = size(list)
901		endif
902	<
902	>
903		list(nlist) = j
904		endif
905	<
905	>
906		if (loop .eq. PAIR_LOOP) then
907		vij = 0.0d0
908		fij(1:3) = 0.0d0
909		endif
910	<
910	>
911		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
912		in_switching_region)
913	<
913	>
914		n_in_j = groupStartCol(j+1) - groupStartCol(j)
915	<
915	>
916		do ia = groupStartRow(i), groupStartRow(i+1)-1
917	<
917	>
918		atom1 = groupListRow(ia)
919	<
919	>
920		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
921	<
921	>
922		atom2 = groupListCol(jb)
923	+
924	+	if (skipThisPair(atom1, atom2))  cycle inner
925
611	–	if (skipThisPair(atom1, atom2)) cycle inner
612	–
926		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
927		d_atm(1:3) = d_grp(1:3)
928		ratmsq = rgrpsq
#	Line 627 | Line 940 | contains
940		#ifdef IS_MPI
941		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
942		rgrpsq, d_grp, do_pot, do_stress, &
943	<	u_l, A, f, t, pot_local)
943	>	eFrame, A, f, t, pot_local)
944		#else
945		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
946		rgrpsq, d_grp, do_pot, do_stress, &
947	<	u_l, A, f, t, pot)
947	>	eFrame, A, f, t, pot)
948		#endif
949		else
950		#ifdef IS_MPI
951		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
952	<	do_pot, &
953	<	u_l, A, f, t, pot_local, vpair, fpair)
952	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
953	>	fpair, d_grp, rgrp)
954		#else
955		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
956	<	do_pot,  &
957	<	u_l, A, f, t, pot, vpair, fpair)
956	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
957	>	d_grp, rgrp)
958		#endif
959
960		vij = vij + vpair
#	Line 649 | Line 962 | contains
962		endif
963		enddo inner
964		enddo
965	<
965	>
966		if (loop .eq. PAIR_LOOP) then
967		if (in_switching_region) then
968		swderiv = vij*dswdr/rgrp
969		fij(1) = fij(1) + swderiv*d_grp(1)
970		fij(2) = fij(2) + swderiv*d_grp(2)
971		fij(3) = fij(3) + swderiv*d_grp(3)
972	<
972	>
973		do ia=groupStartRow(i), groupStartRow(i+1)-1
974		atom1=groupListRow(ia)
975		mf = mfactRow(atom1)
#	Line 670 | Line 983 | contains
983		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
984		#endif
985		enddo
986	<
986	>
987		do jb=groupStartCol(j), groupStartCol(j+1)-1
988		atom2=groupListCol(jb)
989		mf = mfactCol(atom2)
#	Line 685 | Line 998 | contains
998		#endif
999		enddo
1000		endif
1001	<
1001	>
1002		if (do_stress) call add_stress_tensor(d_grp, fij)
1003		endif
1004		end if
1005		enddo
1006	+
1007		enddo outer
1008	<
1008	>
1009		if (update_nlist) then
1010		#ifdef IS_MPI
1011		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 1019 | contains
1019		update_nlist = .false.
1020		endif
1021		endif
1022	<
1022	>
1023		if (loop .eq. PREPAIR_LOOP) then
1024		call do_preforce(nlocal, pot)
1025		endif
1026	<
1026	>
1027		enddo
1028	<
1028	>
1029		!! Do timing
1030		#ifdef PROFILE
1031		call cpu_time(forceTimeFinal)
1032		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1033		#endif
1034	<
1034	>
1035		#ifdef IS_MPI
1036		!!distribute forces
1037	<
1037	>
1038		f_temp = 0.0_dp
1039		call scatter(f_Row,f_temp,plan_atom_row_3d)
1040		do i = 1,nlocal
1041		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1042		end do
1043	<
1043	>
1044		f_temp = 0.0_dp
1045		call scatter(f_Col,f_temp,plan_atom_col_3d)
1046		do i = 1,nlocal
1047		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1048		end do
1049	<
1049	>
1050		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1051		t_temp = 0.0_dp
1052		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 1055 | contains
1055		end do
1056		t_temp = 0.0_dp
1057		call scatter(t_Col,t_temp,plan_atom_col_3d)
1058	<
1058	>
1059		do i = 1,nlocal
1060		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1061		end do
1062		endif
1063	<
1063	>
1064		if (do_pot) then
1065		! scatter/gather pot_row into the members of my column
1066	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1067	<
1066	>	do i = 1,LR_POT_TYPES
1067	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1068	>	end do
1069		! scatter/gather pot_local into all other procs
1070		! add resultant to get total pot
1071		do i = 1, nlocal
1072	<	pot_local = pot_local + pot_Temp(i)
1072	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1073	>	+ pot_Temp(1:LR_POT_TYPES,i)
1074		enddo
1075	<
1075	>
1076		pot_Temp = 0.0_DP
1077	<
1078	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1077	>	do i = 1,LR_POT_TYPES
1078	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1079	>	end do
1080		do i = 1, nlocal
1081	<	pot_local = pot_local + pot_Temp(i)
1081	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1082	>	+ pot_Temp(1:LR_POT_TYPES,i)
1083		enddo
1084	<
1084	>
1085		endif
1086		#endif
1087	<
1088	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1089	<
772	<	if (FF_uses_RF .and. SIM_uses_RF) then
1087	>
1088	>	if (SIM_requires_postpair_calc) then
1089	>	do i = 1, nlocal
1090
1091	<	#ifdef IS_MPI
1092	<	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
1091	>	! we loop only over the local atoms, so we don't need row and column
1092	>	! lookups for the types
1093
1094	<	do i = 1, nLocal
1095	<
1096	<	rfpot = 0.0_DP
1094	>	me_i = atid(i)
1095	>
1096	>	! is the atom electrostatic?  See if it would have an
1097	>	! electrostatic interaction with itself
1098	>	iHash = InteractionHash(me_i,me_i)
1099	>
1100	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1101		#ifdef IS_MPI
1102	<	me_i = atid_row(i)
1102	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1103	>	t, do_pot)
1104		#else
1105	<	me_i = atid(i)
1105	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1106	>	t, do_pot)
1107		#endif
1108	+	endif
1109	+
1110	+
1111	+	!!$          if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1112
1113	<	if (PropertyMap(me_i)%is_Dipole) then
1113	>	! loop over the excludes to accumulate RF stuff we've
1114	>	! left out of the normal pair loop
1115	>
1116	>	do i1 = 1, nSkipsForAtom(i)
1117	>	j = skipsForAtom(i, i1)
1118
1119	<	mu_i = getDipoleMoment(me_i)
1120	<
1121	<	!! The reaction field needs to include a self contribution
1122	<	!! to the field:
1123	<	call accumulate_self_rf(i, mu_i, u_l)
1124	<	!! Get the reaction field contribution to the
1125	<	!! potential and torques:
800	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1119	>	! prevent overcounting of the skips
1120	>	if (i.lt.j) then
1121	>	call get_interatomic_vector(q(:,i), &
1122	>	q(:,j), d_atm, ratmsq)
1123	>	rVal = dsqrt(ratmsq)
1124	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1125	>	in_switching_region)
1126		#ifdef IS_MPI
1127	<	pot_local = pot_local + rfpot
1127	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1128	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1129		#else
1130	<	pot = pot + rfpot
1131	<
1130	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1131	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1132		#endif
1133	<	endif
1134	<	enddo
1135	<	endif
1133	>	endif
1134	>	enddo
1135	>	!!$          endif
1136	>	enddo
1137		endif
1138
812	–
1139		#ifdef IS_MPI
1140
1141		if (do_pot) then
1142	<	pot = pot + pot_local
1143	<	!! 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...
1142	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1143	>	mpi_comm_world,mpi_err)
1144		endif
1145
1146		if (do_stress) then
#	Line 833 | Line 1158 | contains
1158		endif
1159
1160		#endif
1161	<
1161	>
1162		end subroutine do_force_loop
1163	<
1163	>
1164		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1165	<	u_l, A, f, t, pot, vpair, fpair)
1165	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1166
1167	<	real( kind = dp ) :: pot, vpair, sw
1167	>	real( kind = dp ) :: vpair, sw
1168	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1169		real( kind = dp ), dimension(3) :: fpair
1170		real( kind = dp ), dimension(nLocal)   :: mfact
1171	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1171	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1172		real( kind = dp ), dimension(9,nLocal) :: A
1173		real( kind = dp ), dimension(3,nLocal) :: f
1174		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 850 | Line 1176 | contains
1176		logical, intent(inout) :: do_pot
1177		integer, intent(in) :: i, j
1178		real ( kind = dp ), intent(inout) :: rijsq
1179	<	real ( kind = dp )                :: r
1179	>	real ( kind = dp ), intent(inout) :: r_grp
1180		real ( kind = dp ), intent(inout) :: d(3)
1181	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1182	+	real ( kind = dp ) :: r
1183		integer :: me_i, me_j
1184
1185	+	integer :: iHash
1186	+
1187		r = sqrt(rijsq)
1188		vpair = 0.0d0
1189		fpair(1:3) = 0.0d0
#	Line 865 | Line 1195 | contains
1195		me_i = atid(i)
1196		me_j = atid(j)
1197		#endif
1198	+
1199	+	iHash = InteractionHash(me_i, me_j)
1200
1201	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1202	<
1203	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
872	<	PropertyMap(me_j)%is_LennardJones ) then
873	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
874	<	endif
875	<
1201	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1202	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1203	>	pot(VDW_POT), f, do_pot)
1204		endif
1205
1206	<	if (FF_uses_charges .and. SIM_uses_charges) then
1207	<
1208	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
881	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
882	<	pot, f, do_pot)
883	<	endif
884	<
1206	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1207	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1208	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1209		endif
1210
1211	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1212	<
1213	<	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
890	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
891	<	pot, u_l, f, t, do_pot)
892	<	if (FF_uses_RF .and. SIM_uses_RF) then
893	<	call accumulate_rf(i, j, r, u_l, sw)
894	<	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
895	<	endif
896	<	endif
897	<
1211	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1212	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1213	>	pot(HB_POT), A, f, t, do_pot)
1214		endif
1215	<
1216	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1217	<
1218	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
903	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
904	<	pot, A, f, t, do_pot)
905	<	endif
906	<
1215	>
1216	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1217	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1218	>	pot(HB_POT), A, f, t, do_pot)
1219		endif
1220	<
1221	<
1222	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1223	<
912	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
913	<	PropertyMap(me_j)%is_GayBerne) then
914	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
915	<	pot, u_l, f, t, do_pot)
916	<	endif
917	<
1220	>
1221	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1222	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1223	>	pot(VDW_POT), A, f, t, do_pot)
1224		endif
1225
1226	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1227	<
1228	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
923	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
924	<	do_pot)
925	<	endif
926	<
1226	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1227	>	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1228	>	pot(VDW_POT), A, f, t, do_pot)
1229		endif
1230	<
1231	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1232	<
1233	<	if ( PropertyMap(me_i)%is_Shape .and. &
932	<	PropertyMap(me_j)%is_Shape ) then
933	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
934	<	pot, A, f, t, do_pot)
935	<	endif
936	<
1230	>
1231	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1232	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1233	>	pot(METALLIC_POT), f, do_pot)
1234		endif
1235
1236	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1237	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1238	+	pot(VDW_POT), A, f, t, do_pot)
1239	+	endif
1240	+
1241	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1242	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1243	+	pot(VDW_POT), A, f, t, do_pot)
1244	+	endif
1245	+
1246		end subroutine do_pair
1247
1248		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1249	<	do_pot, do_stress, u_l, A, f, t, pot)
1249	>	do_pot, do_stress, eFrame, A, f, t, pot)
1250
1251	<	real( kind = dp ) :: pot, sw
1252	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1253	<	real (kind=dp), dimension(9,nLocal) :: A
1254	<	real (kind=dp), dimension(3,nLocal) :: f
1255	<	real (kind=dp), dimension(3,nLocal) :: t
1256	<
950	<	logical, intent(inout) :: do_pot, do_stress
951	<	integer, intent(in) :: i, j
952	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
953	<	real ( kind = dp )                :: r, rc
954	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
955	<
956	<	logical :: is_EAM_i, is_EAM_j
957	<
958	<	integer :: me_i, me_j
959	<
1251	>	real( kind = dp ) :: sw
1252	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1253	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1254	>	real (kind=dp), dimension(9,nLocal) :: A
1255	>	real (kind=dp), dimension(3,nLocal) :: f
1256	>	real (kind=dp), dimension(3,nLocal) :: t
1257
1258	+	logical, intent(inout) :: do_pot, do_stress
1259	+	integer, intent(in) :: i, j
1260	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1261	+	real ( kind = dp )                :: r, rc
1262	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1263	+
1264	+	integer :: me_i, me_j, iHash
1265	+
1266		r = sqrt(rijsq)
962	–	if (SIM_uses_molecular_cutoffs) then
963	–	rc = sqrt(rcijsq)
964	–	else
965	–	rc = r
966	–	endif
967	–
1267
1268		#ifdef IS_MPI
1269	<	me_i = atid_row(i)
1270	<	me_j = atid_col(j)
1269	>	me_i = atid_row(i)
1270	>	me_j = atid_col(j)
1271		#else
1272	<	me_i = atid(i)
1273	<	me_j = atid(j)
1272	>	me_i = atid(i)
1273	>	me_j = atid(j)
1274		#endif
976	–
977	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
978	–
979	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
980	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
981	–
982	–	endif
983	–
984	–	end subroutine do_prepair
985	–
986	–
987	–	subroutine do_preforce(nlocal,pot)
988	–	integer :: nlocal
989	–	real( kind = dp ) :: pot
990	–
991	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
992	–	call calc_EAM_preforce_Frho(nlocal,pot)
993	–	endif
994	–
995	–
996	–	end subroutine do_preforce
997	–
998	–
999	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1000	–
1001	–	real (kind = dp), dimension(3) :: q_i
1002	–	real (kind = dp), dimension(3) :: q_j
1003	–	real ( kind = dp ), intent(out) :: r_sq
1004	–	real( kind = dp ) :: d(3), scaled(3)
1005	–	integer i
1006	–
1007	–	d(1:3) = q_j(1:3) - q_i(1:3)
1008	–
1009	–	! Wrap back into periodic box if necessary
1010	–	if ( SIM_uses_PBC ) then
1011	–
1012	–	if( .not.boxIsOrthorhombic ) then
1013	–	! calc the scaled coordinates.
1014	–
1015	–	scaled = matmul(HmatInv, d)
1016	–
1017	–	! wrap the scaled coordinates
1018	–
1019	–	scaled = scaled  - anint(scaled)
1020	–
1021	–
1022	–	! calc the wrapped real coordinates from the wrapped scaled
1023	–	! coordinates
1024	–
1025	–	d = matmul(Hmat,scaled)
1026	–
1027	–	else
1028	–	! calc the scaled coordinates.
1029	–
1030	–	do i = 1, 3
1031	–	scaled(i) = d(i) * HmatInv(i,i)
1032	–
1033	–	! wrap the scaled coordinates
1034	–
1035	–	scaled(i) = scaled(i) - anint(scaled(i))
1036	–
1037	–	! calc the wrapped real coordinates from the wrapped scaled
1038	–	! coordinates
1039	–
1040	–	d(i) = scaled(i)*Hmat(i,i)
1041	–	enddo
1042	–	endif
1043	–
1044	–	endif
1045	–
1046	–	r_sq = dot_product(d,d)
1047	–
1048	–	end subroutine get_interatomic_vector
1049	–
1050	–	subroutine zero_work_arrays()
1051	–
1052	–	#ifdef IS_MPI
1053	–
1054	–	q_Row = 0.0_dp
1055	–	q_Col = 0.0_dp
1275
1276	<	q_group_Row = 0.0_dp
1277	<	q_group_Col = 0.0_dp
1278	<
1279	<	u_l_Row = 0.0_dp
1280	<	u_l_Col = 0.0_dp
1281	<
1282	<	A_Row = 0.0_dp
1283	<	A_Col = 0.0_dp
1284	<
1285	<	f_Row = 0.0_dp
1286	<	f_Col = 0.0_dp
1287	<	f_Temp = 0.0_dp
1288	<
1289	<	t_Row = 0.0_dp
1290	<	t_Col = 0.0_dp
1291	<	t_Temp = 0.0_dp
1292	<
1293	<	pot_Row = 0.0_dp
1294	<	pot_Col = 0.0_dp
1295	<	pot_Temp = 0.0_dp
1296	<
1297	<	rf_Row = 0.0_dp
1298	<	rf_Col = 0.0_dp
1299	<	rf_Temp = 0.0_dp
1300	<
1276	>	iHash = InteractionHash(me_i, me_j)
1277	>
1278	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1279	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1280	>	endif
1281	>
1282	>	end subroutine do_prepair
1283	>
1284	>
1285	>	subroutine do_preforce(nlocal,pot)
1286	>	integer :: nlocal
1287	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1288	>
1289	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1290	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1291	>	endif
1292	>
1293	>
1294	>	end subroutine do_preforce
1295	>
1296	>
1297	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1298	>
1299	>	real (kind = dp), dimension(3) :: q_i
1300	>	real (kind = dp), dimension(3) :: q_j
1301	>	real ( kind = dp ), intent(out) :: r_sq
1302	>	real( kind = dp ) :: d(3), scaled(3)
1303	>	integer i
1304	>
1305	>	d(1:3) = q_j(1:3) - q_i(1:3)
1306	>
1307	>	! Wrap back into periodic box if necessary
1308	>	if ( SIM_uses_PBC ) then
1309	>
1310	>	if( .not.boxIsOrthorhombic ) then
1311	>	! calc the scaled coordinates.
1312	>
1313	>	scaled = matmul(HmatInv, d)
1314	>
1315	>	! wrap the scaled coordinates
1316	>
1317	>	scaled = scaled  - anint(scaled)
1318	>
1319	>
1320	>	! calc the wrapped real coordinates from the wrapped scaled
1321	>	! coordinates
1322	>
1323	>	d = matmul(Hmat,scaled)
1324	>
1325	>	else
1326	>	! calc the scaled coordinates.
1327	>
1328	>	do i = 1, 3
1329	>	scaled(i) = d(i) * HmatInv(i,i)
1330	>
1331	>	! wrap the scaled coordinates
1332	>
1333	>	scaled(i) = scaled(i) - anint(scaled(i))
1334	>
1335	>	! calc the wrapped real coordinates from the wrapped scaled
1336	>	! coordinates
1337	>
1338	>	d(i) = scaled(i)*Hmat(i,i)
1339	>	enddo
1340	>	endif
1341	>
1342	>	endif
1343	>
1344	>	r_sq = dot_product(d,d)
1345	>
1346	>	end subroutine get_interatomic_vector
1347	>
1348	>	subroutine zero_work_arrays()
1349	>
1350	>	#ifdef IS_MPI
1351	>
1352	>	q_Row = 0.0_dp
1353	>	q_Col = 0.0_dp
1354	>
1355	>	q_group_Row = 0.0_dp
1356	>	q_group_Col = 0.0_dp
1357	>
1358	>	eFrame_Row = 0.0_dp
1359	>	eFrame_Col = 0.0_dp
1360	>
1361	>	A_Row = 0.0_dp
1362	>	A_Col = 0.0_dp
1363	>
1364	>	f_Row = 0.0_dp
1365	>	f_Col = 0.0_dp
1366	>	f_Temp = 0.0_dp
1367	>
1368	>	t_Row = 0.0_dp
1369	>	t_Col = 0.0_dp
1370	>	t_Temp = 0.0_dp
1371	>
1372	>	pot_Row = 0.0_dp
1373	>	pot_Col = 0.0_dp
1374	>	pot_Temp = 0.0_dp
1375	>
1376		#endif
1377	<
1378	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1379	<	call clean_EAM()
1380	<	endif
1381	<
1382	<	rf = 0.0_dp
1383	<	tau_Temp = 0.0_dp
1384	<	virial_Temp = 0.0_dp
1385	<	end subroutine zero_work_arrays
1386	<
1387	<	function skipThisPair(atom1, atom2) result(skip_it)
1388	<	integer, intent(in) :: atom1
1389	<	integer, intent(in), optional :: atom2
1390	<	logical :: skip_it
1391	<	integer :: unique_id_1, unique_id_2
1392	<	integer :: me_i,me_j
1393	<	integer :: i
1394	<
1395	<	skip_it = .false.
1396	<
1397	<	!! there are a number of reasons to skip a pair or a particle
1398	<	!! mostly we do this to exclude atoms who are involved in short
1399	<	!! range interactions (bonds, bends, torsions), but we also need
1400	<	!! to exclude some overcounted interactions that result from
1401	<	!! the parallel decomposition
1402	<
1377	>
1378	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1379	>	call clean_EAM()
1380	>	endif
1381	>
1382	>	rf = 0.0_dp
1383	>	tau_Temp = 0.0_dp
1384	>	virial_Temp = 0.0_dp
1385	>	end subroutine zero_work_arrays
1386	>
1387	>	function skipThisPair(atom1, atom2) result(skip_it)
1388	>	integer, intent(in) :: atom1
1389	>	integer, intent(in), optional :: atom2
1390	>	logical :: skip_it
1391	>	integer :: unique_id_1, unique_id_2
1392	>	integer :: me_i,me_j
1393	>	integer :: i
1394	>
1395	>	skip_it = .false.
1396	>
1397	>	!! there are a number of reasons to skip a pair or a particle
1398	>	!! mostly we do this to exclude atoms who are involved in short
1399	>	!! range interactions (bonds, bends, torsions), but we also need
1400	>	!! to exclude some overcounted interactions that result from
1401	>	!! the parallel decomposition
1402	>
1403		#ifdef IS_MPI
1404	<	!! in MPI, we have to look up the unique IDs for each atom
1405	<	unique_id_1 = AtomRowToGlobal(atom1)
1404	>	!! in MPI, we have to look up the unique IDs for each atom
1405	>	unique_id_1 = AtomRowToGlobal(atom1)
1406		#else
1407	<	!! in the normal loop, the atom numbers are unique
1408	<	unique_id_1 = atom1
1407	>	!! in the normal loop, the atom numbers are unique
1408	>	unique_id_1 = atom1
1409		#endif
1410	<
1411	<	!! We were called with only one atom, so just check the global exclude
1412	<	!! list for this atom
1413	<	if (.not. present(atom2)) then
1414	<	do i = 1, nExcludes_global
1415	<	if (excludesGlobal(i) == unique_id_1) then
1416	<	skip_it = .true.
1417	<	return
1418	<	end if
1419	<	end do
1420	<	return
1421	<	end if
1422	<
1410	>
1411	>	!! We were called with only one atom, so just check the global exclude
1412	>	!! list for this atom
1413	>	if (.not. present(atom2)) then
1414	>	do i = 1, nExcludes_global
1415	>	if (excludesGlobal(i) == unique_id_1) then
1416	>	skip_it = .true.
1417	>	return
1418	>	end if
1419	>	end do
1420	>	return
1421	>	end if
1422	>
1423		#ifdef IS_MPI
1424	<	unique_id_2 = AtomColToGlobal(atom2)
1424	>	unique_id_2 = AtomColToGlobal(atom2)
1425		#else
1426	<	unique_id_2 = atom2
1426	>	unique_id_2 = atom2
1427		#endif
1428	<
1428	>
1429		#ifdef IS_MPI
1430	<	!! this situation should only arise in MPI simulations
1431	<	if (unique_id_1 == unique_id_2) then
1432	<	skip_it = .true.
1433	<	return
1434	<	end if
1435	<
1436	<	!! this prevents us from doing the pair on multiple processors
1437	<	if (unique_id_1 < unique_id_2) then
1438	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1439	<	skip_it = .true.
1440	<	return
1441	<	endif
1442	<	else
1443	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1444	<	skip_it = .true.
1445	<	return
1446	<	endif
1447	<	endif
1430	>	!! this situation should only arise in MPI simulations
1431	>	if (unique_id_1 == unique_id_2) then
1432	>	skip_it = .true.
1433	>	return
1434	>	end if
1435	>
1436	>	!! this prevents us from doing the pair on multiple processors
1437	>	if (unique_id_1 < unique_id_2) then
1438	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1439	>	skip_it = .true.
1440	>	return
1441	>	endif
1442	>	else
1443	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1444	>	skip_it = .true.
1445	>	return
1446	>	endif
1447	>	endif
1448		#endif
1449	<
1450	<	!! the rest of these situations can happen in all simulations:
1451	<	do i = 1, nExcludes_global
1452	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1453	<	(excludesGlobal(i) == unique_id_2)) then
1454	<	skip_it = .true.
1455	<	return
1456	<	endif
1457	<	enddo
1458	<
1459	<	do i = 1, nSkipsForAtom(atom1)
1460	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1461	<	skip_it = .true.
1462	<	return
1463	<	endif
1464	<	end do
1465	<
1466	<	return
1467	<	end function skipThisPair
1468	<
1469	<	function FF_UsesDirectionalAtoms() result(doesit)
1470	<	logical :: doesit
1471	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1472	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1473	<	end function FF_UsesDirectionalAtoms
1474	<
1475	<	function FF_RequiresPrepairCalc() result(doesit)
1476	<	logical :: doesit
1477	<	doesit = FF_uses_EAM
1478	<	end function FF_RequiresPrepairCalc
1185	<
1186	<	function FF_RequiresPostpairCalc() result(doesit)
1187	<	logical :: doesit
1188	<	doesit = FF_uses_RF
1189	<	end function FF_RequiresPostpairCalc
1190	<
1449	>
1450	>	!! the rest of these situations can happen in all simulations:
1451	>	do i = 1, nExcludes_global
1452	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1453	>	(excludesGlobal(i) == unique_id_2)) then
1454	>	skip_it = .true.
1455	>	return
1456	>	endif
1457	>	enddo
1458	>
1459	>	do i = 1, nSkipsForAtom(atom1)
1460	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1461	>	skip_it = .true.
1462	>	return
1463	>	endif
1464	>	end do
1465	>
1466	>	return
1467	>	end function skipThisPair
1468	>
1469	>	function FF_UsesDirectionalAtoms() result(doesit)
1470	>	logical :: doesit
1471	>	doesit = FF_uses_DirectionalAtoms
1472	>	end function FF_UsesDirectionalAtoms
1473	>
1474	>	function FF_RequiresPrepairCalc() result(doesit)
1475	>	logical :: doesit
1476	>	doesit = FF_uses_EAM
1477	>	end function FF_RequiresPrepairCalc
1478	>
1479		#ifdef PROFILE
1480	<	function getforcetime() result(totalforcetime)
1481	<	real(kind=dp) :: totalforcetime
1482	<	totalforcetime = forcetime
1483	<	end function getforcetime
1480	>	function getforcetime() result(totalforcetime)
1481	>	real(kind=dp) :: totalforcetime
1482	>	totalforcetime = forcetime
1483	>	end function getforcetime
1484		#endif
1197	–
1198	–	!! This cleans componets of force arrays belonging only to fortran
1485
1486	<	subroutine add_stress_tensor(dpair, fpair)
1201	<
1202	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1203	<
1204	<	! because the d vector is the rj - ri vector, and
1205	<	! because fx, fy, fz are the force on atom i, we need a
1206	<	! negative sign here:
1207	<
1208	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1209	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1210	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1211	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1212	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1213	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1214	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1215	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1216	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1217	<
1218	<	virial_Temp = virial_Temp + &
1219	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1220	<
1221	<	end subroutine add_stress_tensor
1222	<
1223	<	end module doForces
1486	>	!! This cleans componets of force arrays belonging only to fortran
1487
1488	<	!! Interfaces for C programs to module....
1488	>	subroutine add_stress_tensor(dpair, fpair)
1489
1490	<	subroutine initFortranFF(use_RF_c, thisStat)
1228	<	use doForces, ONLY: init_FF
1229	<	logical, intent(in) :: use_RF_c
1490	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1491
1492	<	integer, intent(out) :: thisStat
1493	<	call init_FF(use_RF_c, thisStat)
1492	>	! because the d vector is the rj - ri vector, and
1493	>	! because fx, fy, fz are the force on atom i, we need a
1494	>	! negative sign here:
1495
1496	<	end subroutine initFortranFF
1496	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1497	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1498	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1499	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1500	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1501	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1502	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1503	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1504	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1505
1506	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1507	<	do_pot_c, do_stress_c, error)
1238	<
1239	<	use definitions, ONLY: dp
1240	<	use simulation
1241	<	use doForces, ONLY: do_force_loop
1242	<	!! Position array provided by C, dimensioned by getNlocal
1243	<	real ( kind = dp ), dimension(3, nLocal) :: q
1244	<	!! molecular center-of-mass position array
1245	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1246	<	!! Rotation Matrix for each long range particle in simulation.
1247	<	real( kind = dp), dimension(9, nLocal) :: A
1248	<	!! Unit vectors for dipoles (lab frame)
1249	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1250	<	!! Force array provided by C, dimensioned by getNlocal
1251	<	real ( kind = dp ), dimension(3,nLocal) :: f
1252	<	!! Torsion array provided by C, dimensioned by getNlocal
1253	<	real( kind = dp ), dimension(3,nLocal) :: t
1506	>	virial_Temp = virial_Temp + &
1507	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1508
1509	<	!! Stress Tensor
1510	<	real( kind = dp), dimension(9) :: tau
1511	<	real ( kind = dp ) :: pot
1258	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1259	<	integer :: error
1260	<
1261	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1262	<	do_pot_c, do_stress_c, error)
1263	<
1264	<	end subroutine doForceloop
1509	>	end subroutine add_stress_tensor
1510	>
1511	>	end module doForces

Diff Legend

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