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 1610 by gezelter, Wed Oct 20 04:19:55 2004 UTC vs.
Revision 2355 by chuckv, Wed Oct 12 18:59:16 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 1.1 2004-10-20 04:19:55 gezelter Exp $, $Date: 2004-10-20 04:19:55 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $
48	>	!! @version $Id: doForces.F90,v 1.54 2005-10-12 18:59:16 chuckv Exp $, $Date: 2005-10-12 18:59:16 $, $Name: not supported by cvs2svn $, $Revision: 1.54 $
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
59	>	use sticky
60	>	use electrostatic_module
61	>	use reaction_field_module
62		use gb_pair
63	+	use shapes
64		use vector_class
65		use eam
66		use status
#	Line 30 | Line 72 | module doForces
72		PRIVATE
73
74		#define __FORTRAN90
33	–	#include "UseTheForce/fForceField.h"
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.
41	–	logical, save :: havePolicies = .false.
85		logical, save :: haveSIMvariables = .false.
43	–	logical, save :: havePropertyMap = .false.
86		logical, save :: haveSaneForceField = .false.
87	<	logical, save :: FF_uses_LJ
88	<	logical, save :: FF_uses_sticky
89	<	logical, save :: FF_uses_charges
90	<	logical, save :: FF_uses_dipoles
91	<	logical, save :: FF_uses_RF
92	<	logical, save :: FF_uses_GB
87	>	logical, save :: haveInteractionHash = .false.
88	>	logical, save :: haveGtypeCutoffMap = .false.
89	>	logical, save :: haveDefaultCutoffs = .false.
90	>	logical, save :: haveRlist = .false.
91	>
92	>	logical, save :: FF_uses_DirectionalAtoms
93	>	logical, save :: FF_uses_Dipoles
94	>	logical, save :: FF_uses_GayBerne
95		logical, save :: FF_uses_EAM
96	<	logical, save :: SIM_uses_LJ
97	<	logical, save :: SIM_uses_sticky
54	<	logical, save :: SIM_uses_charges
55	<	logical, save :: SIM_uses_dipoles
56	<	logical, save :: SIM_uses_RF
57	<	logical, save :: SIM_uses_GB
96	>
97	>	logical, save :: SIM_uses_DirectionalAtoms
98		logical, save :: SIM_uses_EAM
99		logical, save :: SIM_requires_postpair_calc
100		logical, save :: SIM_requires_prepair_calc
61	–	logical, save :: SIM_uses_directional_atoms
101		logical, save :: SIM_uses_PBC
63	–	logical, save :: SIM_uses_molecular_cutoffs
102
103	<	real(kind=dp), save :: rlist, rlistsq
103	>	integer, save :: electrostaticSummationMethod
104
105		public :: init_FF
106	+	public :: setDefaultCutoffs
107		public :: do_force_loop
108	<	public :: setRlistDF
108	>	public :: createInteractionHash
109	>	public :: createGtypeCutoffMap
110	>	public :: getStickyCut
111	>	public :: getStickyPowerCut
112	>	public :: getGayBerneCut
113	>	public :: getEAMCut
114	>	public :: getShapeCut
115
116		#ifdef PROFILE
117		public :: getforcetime
#	Line 74 | Line 119 | module doForces
119		real :: forceTimeInitial, forceTimeFinal
120		integer :: nLoops
121		#endif
122	+
123	+	!! Variables for cutoff mapping and interaction mapping
124	+	! Bit hash to determine pair-pair interactions.
125	+	integer, dimension(:,:), allocatable :: InteractionHash
126	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
127	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
128	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
129
130	<	type :: Properties
131	<	logical :: is_lj     = .false.
80	<	logical :: is_sticky = .false.
81	<	logical :: is_dp     = .false.
82	<	logical :: is_gb     = .false.
83	<	logical :: is_eam    = .false.
84	<	logical :: is_charge = .false.
85	<	real(kind=DP) :: charge = 0.0_DP
86	<	real(kind=DP) :: dipole_moment = 0.0_DP
87	<	end type Properties
130	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
131	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
132
133	<	type(Properties), dimension(:),allocatable :: PropertyMap
133	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
134	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
135	>	type ::gtypeCutoffs
136	>	real(kind=dp) :: rcut
137	>	real(kind=dp) :: rcutsq
138	>	real(kind=dp) :: rlistsq
139	>	end type gtypeCutoffs
140	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
141
142	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
143	+	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
144	+	real(kind=dp),save :: listSkin
145	+
146		contains
147
148	<	subroutine setRlistDF( this_rlist )
94	<
95	<	real(kind=dp) :: this_rlist
96	<
97	<	rlist = this_rlist
98	<	rlistsq = rlist * rlist
99	<
100	<	haveRlist = .true.
101	<
102	<	end subroutine setRlistDF
103	<
104	<	subroutine createPropertyMap(status)
148	>	subroutine createInteractionHash(status)
149		integer :: nAtypes
150	<	integer :: status
150	>	integer, intent(out) :: status
151		integer :: i
152	<	logical :: thisProperty
153	<	real (kind=DP) :: thisDPproperty
152	>	integer :: j
153	>	integer :: iHash
154	>	!! Test Types
155	>	logical :: i_is_LJ
156	>	logical :: i_is_Elect
157	>	logical :: i_is_Sticky
158	>	logical :: i_is_StickyP
159	>	logical :: i_is_GB
160	>	logical :: i_is_EAM
161	>	logical :: i_is_Shape
162	>	logical :: j_is_LJ
163	>	logical :: j_is_Elect
164	>	logical :: j_is_Sticky
165	>	logical :: j_is_StickyP
166	>	logical :: j_is_GB
167	>	logical :: j_is_EAM
168	>	logical :: j_is_Shape
169	>	real(kind=dp) :: myRcut
170
171	<	status = 0
171	>	status = 0
172
173	+	if (.not. associated(atypes)) then
174	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
175	+	status = -1
176	+	return
177	+	endif
178	+
179		nAtypes = getSize(atypes)
180	<
180	>
181		if (nAtypes == 0) then
182		status = -1
183		return
184		end if
185	<
186	<	if (.not. allocated(PropertyMap)) then
187	<	allocate(PropertyMap(nAtypes))
185	>
186	>	if (.not. allocated(InteractionHash)) then
187	>	allocate(InteractionHash(nAtypes,nAtypes))
188	>	else
189	>	deallocate(InteractionHash)
190	>	allocate(InteractionHash(nAtypes,nAtypes))
191		endif
192
193	+	if (.not. allocated(atypeMaxCutoff)) then
194	+	allocate(atypeMaxCutoff(nAtypes))
195	+	else
196	+	deallocate(atypeMaxCutoff)
197	+	allocate(atypeMaxCutoff(nAtypes))
198	+	endif
199	+
200		do i = 1, nAtypes
201	<	call getElementProperty(atypes, i, "is_LJ", thisProperty)
202	<	PropertyMap(i)%is_LJ = thisProperty
201	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
202	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
203	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
204	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
205	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
206	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
207	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
208
209	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
129	<	PropertyMap(i)%is_Charge = thisProperty
130	<
131	<	if (thisProperty) then
132	<	call getElementProperty(atypes, i, "charge", thisDPproperty)
133	<	PropertyMap(i)%charge = thisDPproperty
134	<	endif
209	>	do j = i, nAtypes
210
211	<	call getElementProperty(atypes, i, "is_DP", thisProperty)
212	<	PropertyMap(i)%is_DP = thisProperty
211	>	iHash = 0
212	>	myRcut = 0.0_dp
213
214	<	if (thisProperty) then
215	<	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
216	<	PropertyMap(i)%dipole_moment = thisDPproperty
217	<	endif
214	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
215	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
216	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
217	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
218	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
219	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
220	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
221
222	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
223	<	PropertyMap(i)%is_Sticky = thisProperty
224	<	call getElementProperty(atypes, i, "is_GB", thisProperty)
225	<	PropertyMap(i)%is_GB = thisProperty
226	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
227	<	PropertyMap(i)%is_EAM = thisProperty
222	>	if (i_is_LJ .and. j_is_LJ) then
223	>	iHash = ior(iHash, LJ_PAIR)
224	>	endif
225	>
226	>	if (i_is_Elect .and. j_is_Elect) then
227	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
228	>	endif
229	>
230	>	if (i_is_Sticky .and. j_is_Sticky) then
231	>	iHash = ior(iHash, STICKY_PAIR)
232	>	endif
233	>
234	>	if (i_is_StickyP .and. j_is_StickyP) then
235	>	iHash = ior(iHash, STICKYPOWER_PAIR)
236	>	endif
237	>
238	>	if (i_is_EAM .and. j_is_EAM) then
239	>	iHash = ior(iHash, EAM_PAIR)
240	>	endif
241	>
242	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
243	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
244	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
245	>
246	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
247	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
248	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
249	>
250	>
251	>	InteractionHash(i,j) = iHash
252	>	InteractionHash(j,i) = iHash
253	>
254	>	end do
255	>
256		end do
257
258	<	havePropertyMap = .true.
258	>	haveInteractionHash = .true.
259	>	end subroutine createInteractionHash
260
261	<	end subroutine createPropertyMap
261	>	subroutine createGtypeCutoffMap(stat)
262	>
263	>	integer, intent(out), optional :: stat
264	>	logical :: i_is_LJ
265	>	logical :: i_is_Elect
266	>	logical :: i_is_Sticky
267	>	logical :: i_is_StickyP
268	>	logical :: i_is_GB
269	>	logical :: i_is_EAM
270	>	logical :: i_is_Shape
271	>	logical :: GtypeFound
272	>
273	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
274	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
275	>	integer :: nGroupsInRow
276	>	integer :: nGroupsInCol
277	>	integer :: nGroupTypesRow,nGroupTypesCol
278	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
279	>	real(kind=dp) :: biggestAtypeCutoff
280	>
281	>	stat = 0
282	>	if (.not. haveInteractionHash) then
283	>	call createInteractionHash(myStatus)
284	>	if (myStatus .ne. 0) then
285	>	write(default_error, *) 'createInteractionHash failed in doForces!'
286	>	stat = -1
287	>	return
288	>	endif
289	>	endif
290	>	#ifdef IS_MPI
291	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
292	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
293	>	#endif
294	>	nAtypes = getSize(atypes)
295	>	! Set all of the initial cutoffs to zero.
296	>	atypeMaxCutoff = 0.0_dp
297	>	do i = 1, nAtypes
298	>	if (SimHasAtype(i)) then
299	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
300	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
301	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
302	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
303	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
304	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
305	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
306	>
307	>
308	>	if (haveDefaultCutoffs) then
309	>	atypeMaxCutoff(i) = defaultRcut
310	>	else
311	>	if (i_is_LJ) then
312	>	thisRcut = getSigma(i) * 2.5_dp
313	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
314	>	endif
315	>	if (i_is_Elect) then
316	>	thisRcut = defaultRcut
317	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
318	>	endif
319	>	if (i_is_Sticky) then
320	>	thisRcut = getStickyCut(i)
321	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
322	>	endif
323	>	if (i_is_StickyP) then
324	>	thisRcut = getStickyPowerCut(i)
325	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
326	>	endif
327	>	if (i_is_GB) then
328	>	thisRcut = getGayBerneCut(i)
329	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
330	>	endif
331	>	if (i_is_EAM) then
332	>	thisRcut = getEAMCut(i)
333	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
334	>	endif
335	>	if (i_is_Shape) then
336	>	thisRcut = getShapeCut(i)
337	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
338	>	endif
339	>	endif
340	>
341	>
342	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
343	>	biggestAtypeCutoff = atypeMaxCutoff(i)
344	>	endif
345	>
346	>	endif
347	>	enddo
348	>
349	>
350	>
351	>	istart = 1
352	>	jstart = 1
353	>	#ifdef IS_MPI
354	>	iend = nGroupsInRow
355	>	jend = nGroupsInCol
356	>	#else
357	>	iend = nGroups
358	>	jend = nGroups
359	>	#endif
360	>
361	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
362	>	if(.not.allocated(groupToGtypeRow)) then
363	>	!  allocate(groupToGtype(iend))
364	>	allocate(groupToGtypeRow(iend))
365	>	else
366	>	deallocate(groupToGtypeRow)
367	>	allocate(groupToGtypeRow(iend))
368	>	endif
369	>	if(.not.allocated(groupMaxCutoffRow)) then
370	>	allocate(groupMaxCutoffRow(iend))
371	>	else
372	>	deallocate(groupMaxCutoffRow)
373	>	allocate(groupMaxCutoffRow(iend))
374	>	end if
375	>
376	>	if(.not.allocated(gtypeMaxCutoffRow)) then
377	>	allocate(gtypeMaxCutoffRow(iend))
378	>	else
379	>	deallocate(gtypeMaxCutoffRow)
380	>	allocate(gtypeMaxCutoffRow(iend))
381	>	endif
382	>
383	>
384	>	#ifdef IS_MPI
385	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
386	>	if(.not.associated(groupToGtypeCol)) then
387	>	allocate(groupToGtypeCol(jend))
388	>	else
389	>	deallocate(groupToGtypeCol)
390	>	allocate(groupToGtypeCol(jend))
391	>	end if
392	>
393	>	if(.not.associated(groupToGtypeCol)) then
394	>	allocate(groupToGtypeCol(jend))
395	>	else
396	>	deallocate(groupToGtypeCol)
397	>	allocate(groupToGtypeCol(jend))
398	>	end if
399	>	if(.not.associated(gtypeMaxCutoffCol)) then
400	>	allocate(gtypeMaxCutoffCol(jend))
401	>	else
402	>	deallocate(gtypeMaxCutoffCol)
403	>	allocate(gtypeMaxCutoffCol(jend))
404	>	end if
405	>
406	>	groupMaxCutoffCol = 0.0_dp
407	>	gtypeMaxCutoffCol = 0.0_dp
408	>
409	>	#endif
410	>	groupMaxCutoffRow = 0.0_dp
411	>	gtypeMaxCutoffRow = 0.0_dp
412	>
413	>
414	>	!! first we do a single loop over the cutoff groups to find the
415	>	!! largest cutoff for any atypes present in this group.  We also
416	>	!! create gtypes at this point.
417	>
418	>	tol = 1.0d-6
419	>	nGroupTypesRow = 0
420	>
421	>	do i = istart, iend
422	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
423	>	groupMaxCutoffRow(i) = 0.0_dp
424	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
425	>	atom1 = groupListRow(ia)
426	>	#ifdef IS_MPI
427	>	me_i = atid_row(atom1)
428	>	#else
429	>	me_i = atid(atom1)
430	>	#endif
431	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
432	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
433	>	endif
434	>	enddo
435
436	+	if (nGroupTypesRow.eq.0) then
437	+	nGroupTypesRow = nGroupTypesRow + 1
438	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
439	+	groupToGtypeRow(i) = nGroupTypesRow
440	+	else
441	+	GtypeFound = .false.
442	+	do g = 1, nGroupTypesRow
443	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
444	+	groupToGtypeRow(i) = g
445	+	GtypeFound = .true.
446	+	endif
447	+	enddo
448	+	if (.not.GtypeFound) then
449	+	nGroupTypesRow = nGroupTypesRow + 1
450	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
451	+	groupToGtypeRow(i) = nGroupTypesRow
452	+	endif
453	+	endif
454	+	enddo
455	+
456	+	#ifdef IS_MPI
457	+	do j = jstart, jend
458	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
459	+	groupMaxCutoffCol(j) = 0.0_dp
460	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
461	+	atom1 = groupListCol(ja)
462	+
463	+	me_j = atid_col(atom1)
464	+
465	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
466	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
467	+	endif
468	+	enddo
469	+
470	+	if (nGroupTypesCol.eq.0) then
471	+	nGroupTypesCol = nGroupTypesCol + 1
472	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
473	+	groupToGtypeCol(j) = nGroupTypesCol
474	+	else
475	+	GtypeFound = .false.
476	+	do g = 1, nGroupTypesCol
477	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
478	+	groupToGtypeCol(j) = g
479	+	GtypeFound = .true.
480	+	endif
481	+	enddo
482	+	if (.not.GtypeFound) then
483	+	nGroupTypesCol = nGroupTypesCol + 1
484	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
485	+	groupToGtypeCol(j) = nGroupTypesCol
486	+	endif
487	+	endif
488	+	enddo
489	+
490	+	#else
491	+	! Set pointers to information we just found
492	+	nGroupTypesCol = nGroupTypesRow
493	+	groupToGtypeCol => groupToGtypeRow
494	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
495	+	groupMaxCutoffCol => groupMaxCutoffRow
496	+	#endif
497	+
498	+
499	+
500	+
501	+
502	+	!! allocate the gtypeCutoffMap here.
503	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
504	+	!! then we do a double loop over all the group TYPES to find the cutoff
505	+	!! map between groups of two types
506	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
507	+
508	+	do i = 1, nGroupTypesRow
509	+	do j = 1, nGroupTypesCol
510	+
511	+	select case(cutoffPolicy)
512	+	case(TRADITIONAL_CUTOFF_POLICY)
513	+	thisRcut = tradRcut
514	+	case(MIX_CUTOFF_POLICY)
515	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
516	+	case(MAX_CUTOFF_POLICY)
517	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
518	+	case default
519	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
520	+	return
521	+	end select
522	+	gtypeCutoffMap(i,j)%rcut = thisRcut
523	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
524	+	skin = defaultRlist - defaultRcut
525	+	listSkin = skin ! set neighbor list skin thickness
526	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
527	+
528	+	! sanity check
529	+
530	+	if (haveDefaultCutoffs) then
531	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
532	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
533	+	endif
534	+	endif
535	+	enddo
536	+	enddo
537	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
538	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
539	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
540	+	#ifdef IS_MPI
541	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
542	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
543	+	#endif
544	+	groupMaxCutoffCol => null()
545	+	gtypeMaxCutoffCol => null()
546	+
547	+	haveGtypeCutoffMap = .true.
548	+	end subroutine createGtypeCutoffMap
549	+
550	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
551	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
552	+	integer, intent(in) :: cutPolicy
553	+
554	+	defaultRcut = defRcut
555	+	defaultRsw = defRsw
556	+	defaultRlist = defRlist
557	+	cutoffPolicy = cutPolicy
558	+
559	+	haveDefaultCutoffs = .true.
560	+	end subroutine setDefaultCutoffs
561	+
562	+	subroutine setCutoffPolicy(cutPolicy)
563	+
564	+	integer, intent(in) :: cutPolicy
565	+	cutoffPolicy = cutPolicy
566	+	call createGtypeCutoffMap()
567	+	end subroutine setCutoffPolicy
568	+
569	+
570		subroutine setSimVariables()
571	<	SIM_uses_LJ = SimUsesLJ()
158	<	SIM_uses_sticky = SimUsesSticky()
159	<	SIM_uses_charges = SimUsesCharges()
160	<	SIM_uses_dipoles = SimUsesDipoles()
161	<	SIM_uses_RF = SimUsesRF()
162	<	SIM_uses_GB = SimUsesGB()
571	>	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
572		SIM_uses_EAM = SimUsesEAM()
573		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
574		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
166	–	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
575		SIM_uses_PBC = SimUsesPBC()
168	–	!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs()
576
577		haveSIMvariables = .true.
578
#	Line 178 | Line 585 | contains
585		integer :: myStatus
586
587		error = 0
181	–
182	–	if (.not. havePropertyMap) then
588
589	<	myStatus = 0
589	>	if (.not. haveInteractionHash) then
590	>	myStatus = 0
591	>	call createInteractionHash(myStatus)
592	>	if (myStatus .ne. 0) then
593	>	write(default_error, *) 'createInteractionHash failed in doForces!'
594	>	error = -1
595	>	return
596	>	endif
597	>	endif
598
599	<	call createPropertyMap(myStatus)
600	<
599	>	if (.not. haveGtypeCutoffMap) then
600	>	myStatus = 0
601	>	call createGtypeCutoffMap(myStatus)
602		if (myStatus .ne. 0) then
603	<	write(default_error, *) 'createPropertyMap failed in doForces!'
603	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
604		error = -1
605		return
606		endif
#	Line 196 | Line 610 | contains
610		call setSimVariables()
611		endif
612
613	<	if (.not. haveRlist) then
614	<	write(default_error, *) 'rList has not been set in doForces!'
615	<	error = -1
616	<	return
617	<	endif
613	>	!  if (.not. haveRlist) then
614	>	!     write(default_error, *) 'rList has not been set in doForces!'
615	>	!     error = -1
616	>	!     return
617	>	!  endif
618
205	–	if (SIM_uses_LJ .and. FF_uses_LJ) then
206	–	if (.not. havePolicies) then
207	–	write(default_error, *) 'LJ mixing Policies have not been set in doForces!'
208	–	error = -1
209	–	return
210	–	endif
211	–	endif
212	–
619		if (.not. haveNeighborList) then
620		write(default_error, *) 'neighbor list has not been initialized in doForces!'
621		error = -1
#	Line 231 | Line 637 | contains
637		#endif
638		return
639		end subroutine doReadyCheck
234	–
640
236	–	subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat)
641
642	<	integer, intent(in) :: LJMIXPOLICY
239	<	logical, intent(in) :: use_RF_c
642	>	subroutine init_FF(thisESM, thisStat)
643
644	+	integer, intent(in) :: thisESM
645		integer, intent(out) :: thisStat
646		integer :: my_status, nMatches
647		integer, pointer :: MatchList(:) => null()
#	Line 246 | Line 650 | contains
650		!! assume things are copacetic, unless they aren't
651		thisStat = 0
652
653	<	!! Fortran's version of a cast:
654	<	FF_uses_RF = use_RF_c
251	<
653	>	electrostaticSummationMethod = thisESM
654	>
655		!! init_FF is called *after* all of the atom types have been
656		!! defined in atype_module using the new_atype subroutine.
657		!!
658		!! this will scan through the known atypes and figure out what
659		!! interactions are used by the force field.
660	<
661	<	FF_uses_LJ = .false.
662	<	FF_uses_sticky = .false.
663	<	FF_uses_charges = .false.
261	<	FF_uses_dipoles = .false.
262	<	FF_uses_GB = .false.
660	>
661	>	FF_uses_DirectionalAtoms = .false.
662	>	FF_uses_Dipoles = .false.
663	>	FF_uses_GayBerne = .false.
664		FF_uses_EAM = .false.
264	–
265	–	call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
266	–	if (nMatches .gt. 0) FF_uses_LJ = .true.
665
666	<	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
667	<	if (nMatches .gt. 0) FF_uses_charges = .true.
666	>	call getMatchingElementList(atypes, "is_Directional", .true., &
667	>	nMatches, MatchList)
668	>	if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
669
670	<	call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
671	<	if (nMatches .gt. 0) FF_uses_dipoles = .true.
670	>	call getMatchingElementList(atypes, "is_Dipole", .true., &
671	>	nMatches, MatchList)
672	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
673
674	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
675	<	MatchList)
676	<	if (nMatches .gt. 0) FF_uses_Sticky = .true.
677	<
278	<	call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList)
279	<	if (nMatches .gt. 0) FF_uses_GB = .true.
280	<
674	>	call getMatchingElementList(atypes, "is_GayBerne", .true., &
675	>	nMatches, MatchList)
676	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
677	>
678		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
679		if (nMatches .gt. 0) FF_uses_EAM = .true.
680	<
681	<	!! Assume sanity (for the sake of argument)
680	>
681	>
682		haveSaneForceField = .true.
683
684	<	!! check to make sure the FF_uses_RF setting makes sense
685	<
686	<	if (FF_uses_dipoles) then
687	<	if (FF_uses_RF) then
684	>	!! check to make sure the reaction field setting makes sense
685	>
686	>	if (FF_uses_Dipoles) then
687	>	if (electrostaticSummationMethod == REACTION_FIELD) then
688		dielect = getDielect()
689		call initialize_rf(dielect)
690		endif
691		else
692	<	if (FF_uses_RF) then
692	>	if (electrostaticSummationMethod == REACTION_FIELD) then
693		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
694		thisStat = -1
695		haveSaneForceField = .false.
696		return
697		endif
301	–	endif
302	–
303	–	if (FF_uses_LJ) then
304	–
305	–	select case (LJMIXPOLICY)
306	–	case (LB_MIXING_RULE)
307	–	call init_lj_FF(LB_MIXING_RULE, my_status)
308	–	case (EXPLICIT_MIXING_RULE)
309	–	call init_lj_FF(EXPLICIT_MIXING_RULE, my_status)
310	–	case default
311	–	write(default_error,*) 'unknown LJ Mixing Policy!'
312	–	thisStat = -1
313	–	haveSaneForceField = .false.
314	–	return
315	–	end select
316	–	if (my_status /= 0) then
317	–	thisStat = -1
318	–	haveSaneForceField = .false.
319	–	return
320	–	end if
321	–	havePolicies = .true.
698		endif
699
324	–	if (FF_uses_sticky) then
325	–	call check_sticky_FF(my_status)
326	–	if (my_status /= 0) then
327	–	thisStat = -1
328	–	haveSaneForceField = .false.
329	–	return
330	–	end if
331	–	endif
332	–
333	–
700		if (FF_uses_EAM) then
701	<	call init_EAM_FF(my_status)
701	>	call init_EAM_FF(my_status)
702		if (my_status /= 0) then
703		write(default_error, *) "init_EAM_FF returned a bad status"
704		thisStat = -1
#	Line 341 | Line 707 | contains
707		end if
708		endif
709
710	<	if (FF_uses_GB) then
710	>	if (FF_uses_GayBerne) then
711		call check_gb_pair_FF(my_status)
712		if (my_status .ne. 0) then
713		thisStat = -1
#	Line 350 | Line 716 | contains
716		endif
717		endif
718
353	–	if (FF_uses_GB .and. FF_uses_LJ) then
354	–	endif
719		if (.not. haveNeighborList) then
720		!! Create neighbor lists
721		call expandNeighborList(nLocal, my_status)
#	Line 363 | Line 727 | contains
727		haveNeighborList = .true.
728		endif
729
366	–
367	–
730		end subroutine init_FF
369	–
731
732	+
733		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
734		!------------------------------------------------------------->
735	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
735	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
736		do_pot_c, do_stress_c, error)
737		!! Position array provided by C, dimensioned by getNlocal
738		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 379 | Line 741 | contains
741		!! Rotation Matrix for each long range particle in simulation.
742		real( kind = dp), dimension(9, nLocal) :: A
743		!! Unit vectors for dipoles (lab frame)
744	<	real( kind = dp ), dimension(3,nLocal) :: u_l
744	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
745		!! Force array provided by C, dimensioned by getNlocal
746		real ( kind = dp ), dimension(3,nLocal) :: f
747		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 387 | Line 749 | contains
749
750		!! Stress Tensor
751		real( kind = dp), dimension(9) :: tau
752	<	real ( kind = dp ) :: pot
752	>	real ( kind = dp ),dimension(POT_ARRAY_SIZE) :: pot
753		logical ( kind = 2) :: do_pot_c, do_stress_c
754		logical :: do_pot
755		logical :: do_stress
756		logical :: in_switching_region
757		#ifdef IS_MPI
758	<	real( kind = DP ) :: pot_local
758	>	real( kind = DP ), dimension(POT_ARRAY_SIZE) :: pot_local
759		integer :: nAtomsInRow
760		integer :: nAtomsInCol
761		integer :: nprocs
#	Line 417 | Line 779 | contains
779		integer :: localError
780		integer :: propPack_i, propPack_j
781		integer :: loopStart, loopEnd, loop
782	+	integer :: iHash
783	+
784
421	–	real(kind=dp) :: listSkin = 1.0
422	–
785		!! initialize local variables
786	<
786	>
787		#ifdef IS_MPI
788		pot_local = 0.0_dp
789		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 431 | Line 793 | contains
793		#else
794		natoms = nlocal
795		#endif
796	<
796	>
797		call doReadyCheck(localError)
798		if ( localError .ne. 0 ) then
799		call handleError("do_force_loop", "Not Initialized")
#	Line 439 | Line 801 | contains
801		return
802		end if
803		call zero_work_arrays()
804	<
804	>
805		do_pot = do_pot_c
806		do_stress = do_stress_c
807	<
807	>
808		! Gather all information needed by all force loops:
809	<
809	>
810		#ifdef IS_MPI
811	<
811	>
812		call gather(q, q_Row, plan_atom_row_3d)
813		call gather(q, q_Col, plan_atom_col_3d)
814
815		call gather(q_group, q_group_Row, plan_group_row_3d)
816		call gather(q_group, q_group_Col, plan_group_col_3d)
817	<
818	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
819	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
820	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
821	<
817	>
818	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
819	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
820	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
821	>
822		call gather(A, A_Row, plan_atom_row_rotation)
823		call gather(A, A_Col, plan_atom_col_rotation)
824		endif
825	<
825	>
826		#endif
827	<
827	>
828		!! Begin force loop timing:
829		#ifdef PROFILE
830		call cpu_time(forceTimeInitial)
831		nloops = nloops + 1
832		#endif
833	<
833	>
834		loopEnd = PAIR_LOOP
835		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
836		loopStart = PREPAIR_LOOP
#	Line 483 | Line 845 | contains
845		if (loop .eq. loopStart) then
846		#ifdef IS_MPI
847		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
848	<	update_nlist)
848	>	update_nlist)
849		#else
850		call checkNeighborList(nGroups, q_group, listSkin, &
851	<	update_nlist)
851	>	update_nlist)
852		#endif
853		endif
854	<
854	>
855		if (update_nlist) then
856		!! save current configuration and construct neighbor list
857		#ifdef IS_MPI
#	Line 500 | Line 862 | contains
862		neighborListSize = size(list)
863		nlist = 0
864		endif
865	<
865	>
866		istart = 1
867		#ifdef IS_MPI
868		iend = nGroupsInRow
#	Line 510 | Line 872 | contains
872		outer: do i = istart, iend
873
874		if (update_nlist) point(i) = nlist + 1
875	<
875	>
876		n_in_i = groupStartRow(i+1) - groupStartRow(i)
877	<
877	>
878		if (update_nlist) then
879		#ifdef IS_MPI
880		jstart = 1
#	Line 527 | Line 889 | contains
889		! make sure group i has neighbors
890		if (jstart .gt. jend) cycle outer
891		endif
892	<
892	>
893		do jnab = jstart, jend
894		if (update_nlist) then
895		j = jnab
#	Line 536 | Line 898 | contains
898		endif
899
900		#ifdef IS_MPI
901	+	me_j = atid_col(j)
902		call get_interatomic_vector(q_group_Row(:,i), &
903		q_group_Col(:,j), d_grp, rgrpsq)
904		#else
905	+	me_j = atid(j)
906		call get_interatomic_vector(q_group(:,i), &
907		q_group(:,j), d_grp, rgrpsq)
908	<	#endif
908	>	#endif
909
910	<	if (rgrpsq < rlistsq) then
910	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
911		if (update_nlist) then
912		nlist = nlist + 1
913	<
913	>
914		if (nlist > neighborListSize) then
915		#ifdef IS_MPI
916		call expandNeighborList(nGroupsInRow, listerror)
#	Line 560 | Line 924 | contains
924		end if
925		neighborListSize = size(list)
926		endif
927	<
927	>
928		list(nlist) = j
929		endif
930	<
930	>
931		if (loop .eq. PAIR_LOOP) then
932		vij = 0.0d0
933		fij(1:3) = 0.0d0
934		endif
935	<
935	>
936		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
937		in_switching_region)
938	<
938	>
939		n_in_j = groupStartCol(j+1) - groupStartCol(j)
940	<
940	>
941		do ia = groupStartRow(i), groupStartRow(i+1)-1
942	<
942	>
943		atom1 = groupListRow(ia)
944	<
944	>
945		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
946	<
946	>
947		atom2 = groupListCol(jb)
948	<
948	>
949		if (skipThisPair(atom1, atom2)) cycle inner
950
951		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 601 | Line 965 | contains
965		#ifdef IS_MPI
966		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
967		rgrpsq, d_grp, do_pot, do_stress, &
968	<	u_l, A, f, t, pot_local)
968	>	eFrame, A, f, t, pot_local)
969		#else
970		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
971		rgrpsq, d_grp, do_pot, do_stress, &
972	<	u_l, A, f, t, pot)
972	>	eFrame, A, f, t, pot)
973		#endif
974		else
975		#ifdef IS_MPI
976		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
977		do_pot, &
978	<	u_l, A, f, t, pot_local, vpair, fpair)
978	>	eFrame, A, f, t, pot_local, vpair, fpair)
979		#else
980		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
981		do_pot,  &
982	<	u_l, A, f, t, pot, vpair, fpair)
982	>	eFrame, A, f, t, pot, vpair, fpair)
983		#endif
984
985		vij = vij + vpair
#	Line 623 | Line 987 | contains
987		endif
988		enddo inner
989		enddo
990	<
990	>
991		if (loop .eq. PAIR_LOOP) then
992		if (in_switching_region) then
993		swderiv = vij*dswdr/rgrp
994		fij(1) = fij(1) + swderiv*d_grp(1)
995		fij(2) = fij(2) + swderiv*d_grp(2)
996		fij(3) = fij(3) + swderiv*d_grp(3)
997	<
997	>
998		do ia=groupStartRow(i), groupStartRow(i+1)-1
999		atom1=groupListRow(ia)
1000		mf = mfactRow(atom1)
#	Line 644 | Line 1008 | contains
1008		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1009		#endif
1010		enddo
1011	<
1011	>
1012		do jb=groupStartCol(j), groupStartCol(j+1)-1
1013		atom2=groupListCol(jb)
1014		mf = mfactCol(atom2)
#	Line 659 | Line 1023 | contains
1023		#endif
1024		enddo
1025		endif
1026	<
1026	>
1027		if (do_stress) call add_stress_tensor(d_grp, fij)
1028		endif
1029		end if
1030		enddo
1031	+
1032		enddo outer
1033	<
1033	>
1034		if (update_nlist) then
1035		#ifdef IS_MPI
1036		point(nGroupsInRow + 1) = nlist + 1
#	Line 679 | Line 1044 | contains
1044		update_nlist = .false.
1045		endif
1046		endif
1047	<
1047	>
1048		if (loop .eq. PREPAIR_LOOP) then
1049		call do_preforce(nlocal, pot)
1050		endif
1051	<
1051	>
1052		enddo
1053	<
1053	>
1054		!! Do timing
1055		#ifdef PROFILE
1056		call cpu_time(forceTimeFinal)
1057		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1058		#endif
1059	<
1059	>
1060		#ifdef IS_MPI
1061		!!distribute forces
1062	<
1062	>
1063		f_temp = 0.0_dp
1064		call scatter(f_Row,f_temp,plan_atom_row_3d)
1065		do i = 1,nlocal
1066		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1067		end do
1068	<
1068	>
1069		f_temp = 0.0_dp
1070		call scatter(f_Col,f_temp,plan_atom_col_3d)
1071		do i = 1,nlocal
1072		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1073		end do
1074	<
1075	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
1074	>
1075	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1076		t_temp = 0.0_dp
1077		call scatter(t_Row,t_temp,plan_atom_row_3d)
1078		do i = 1,nlocal
#	Line 715 | Line 1080 | contains
1080		end do
1081		t_temp = 0.0_dp
1082		call scatter(t_Col,t_temp,plan_atom_col_3d)
1083	<
1083	>
1084		do i = 1,nlocal
1085		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1086		end do
1087		endif
1088	<
1088	>
1089		if (do_pot) then
1090		! scatter/gather pot_row into the members of my column
1091		call scatter(pot_Row, pot_Temp, plan_atom_row)
1092	<
1092	>
1093		! scatter/gather pot_local into all other procs
1094		! add resultant to get total pot
1095		do i = 1, nlocal
1096		pot_local = pot_local + pot_Temp(i)
1097		enddo
1098	<
1098	>
1099		pot_Temp = 0.0_DP
1100	<
1100	>
1101		call scatter(pot_Col, pot_Temp, plan_atom_col)
1102		do i = 1, nlocal
1103		pot_local = pot_local + pot_Temp(i)
1104		enddo
1105	<
1105	>
1106		endif
1107		#endif
1108	<
1108	>
1109		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1110	<
1111	<	if (FF_uses_RF .and. SIM_uses_RF) then
1112	<
1110	>
1111	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1112	>
1113		#ifdef IS_MPI
1114		call scatter(rf_Row,rf,plan_atom_row_3d)
1115		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 752 | Line 1117 | contains
1117		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1118		end do
1119		#endif
1120	<
1120	>
1121		do i = 1, nLocal
1122	<
1122	>
1123		rfpot = 0.0_DP
1124		#ifdef IS_MPI
1125		me_i = atid_row(i)
1126		#else
1127		me_i = atid(i)
1128		#endif
1129	+	iHash = InteractionHash(me_i,me_j)
1130
1131	<	if (PropertyMap(me_i)%is_DP) then
1132	<
1133	<	mu_i = PropertyMap(me_i)%dipole_moment
1134	<
1131	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1132	>
1133	>	mu_i = getDipoleMoment(me_i)
1134	>
1135		!! The reaction field needs to include a self contribution
1136		!! to the field:
1137	<	call accumulate_self_rf(i, mu_i, u_l)
1137	>	call accumulate_self_rf(i, mu_i, eFrame)
1138		!! Get the reaction field contribution to the
1139		!! potential and torques:
1140	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1140	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1141		#ifdef IS_MPI
1142	<	pot_local = pot_local + rfpot
1142	>	pot_local(RF_POT) = pot_local(RF_POT) + rfpot
1143		#else
1144	<	pot = pot + rfpot
1145	<
1144	>	pot(RF_POT) = pot(RF_POT) + rfpot
1145	>
1146		#endif
1147	<	endif
1147	>	endif
1148		enddo
1149		endif
1150		endif
1151	<
1152	<
1151	>
1152	>
1153		#ifdef IS_MPI
1154	<
1154	>
1155		if (do_pot) then
1156	<	pot = pot + pot_local
1156	>	pot(1:SIZE_POT_ARRAY) = pot(1:SIZE_POT_ARRAY) &
1157	>	+ pot_local(1:SIZE_POT_ARRAY)
1158		!! we assume the c code will do the allreduce to get the total potential
1159		!! we could do it right here if we needed to...
1160		endif
1161	<
1161	>
1162		if (do_stress) then
1163		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1164		mpi_comm_world,mpi_err)
1165		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1166		mpi_comm_world,mpi_err)
1167		endif
1168	<
1168	>
1169		#else
1170	<
1170	>
1171		if (do_stress) then
1172		tau = tau_Temp
1173		virial = virial_Temp
1174		endif
1175	<
1175	>
1176		#endif
1177	<
1177	>
1178		end subroutine do_force_loop
1179	<
1179	>
1180		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1181	<	u_l, A, f, t, pot, vpair, fpair)
1181	>	eFrame, A, f, t, pot, vpair, fpair)
1182
1183	<	real( kind = dp ) :: pot, vpair, sw
1183	>	real( kind = dp ) :: vpair, sw
1184	>	real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot
1185		real( kind = dp ), dimension(3) :: fpair
1186		real( kind = dp ), dimension(nLocal)   :: mfact
1187	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1187	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1188		real( kind = dp ), dimension(9,nLocal) :: A
1189		real( kind = dp ), dimension(3,nLocal) :: f
1190		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 828 | Line 1196 | contains
1196		real ( kind = dp ), intent(inout) :: d(3)
1197		integer :: me_i, me_j
1198
1199	+	integer :: iHash
1200	+
1201		r = sqrt(rijsq)
1202		vpair = 0.0d0
1203		fpair(1:3) = 0.0d0
#	Line 839 | Line 1209 | contains
1209		me_i = atid(i)
1210		me_j = atid(j)
1211		#endif
842	–
843	–	if (FF_uses_LJ .and. SIM_uses_LJ) then
844	–
845	–	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
846	–	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
847	–	endif
848	–
849	–	endif
850	–
851	–	if (FF_uses_charges .and. SIM_uses_charges) then
852	–
853	–	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
854	–	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
855	–	endif
856	–
857	–	endif
858	–
859	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
860	–
861	–	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
862	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
863	–	do_pot)
864	–	if (FF_uses_RF .and. SIM_uses_RF) then
865	–	call accumulate_rf(i, j, r, u_l, sw)
866	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
867	–	endif
868	–	endif
1212
1213	+	iHash = InteractionHash(me_i, me_j)
1214	+
1215	+	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1216	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(LJ_POT), f, do_pot)
1217		endif
1218
1219	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1219	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1220	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1221	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1222
1223	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1224	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
1225	<	do_pot)
1223	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1224	>
1225	>	! CHECK ME (RF needs to know about all electrostatic types)
1226	>	call accumulate_rf(i, j, r, eFrame, sw)
1227	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1228		endif
1229
1230		endif
1231
1232	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1233	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1234	+	pot(STICKY_POT), A, f, t, do_pot)
1235	+	endif
1236
1237	<	if (FF_uses_GB .and. SIM_uses_GB) then
1238	<
1239	<	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
1240	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
886	<	do_pot)
887	<	endif
1237	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1238	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1239	>	pot(STICKYPOWER_POT), A, f, t, do_pot)
1240	>	endif
1241
1242	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1243	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1244	+	pot(GAYBERNE_POT), A, f, t, do_pot)
1245		endif
1246	<
1247	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1248	<
1249	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
894	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
895	<	do_pot)
896	<	endif
897	<
1246	>
1247	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1248	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1249	>	!           pot(GAYBERNE_LJ_POT), A, f, t, do_pot)
1250		endif
1251	+
1252	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1253	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(EAM_POT), f, &
1254	+	do_pot)
1255	+	endif
1256	+
1257	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1258	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1259	+	pot(SHAPE_POT), A, f, t, do_pot)
1260	+	endif
1261	+
1262	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1263	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1264	+	pot(SHAPE_LJ_POT), A, f, t, do_pot)
1265	+	endif
1266
1267		end subroutine do_pair
1268
1269		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1270	<	do_pot, do_stress, u_l, A, f, t, pot)
1270	>	do_pot, do_stress, eFrame, A, f, t, pot)
1271
1272	<	real( kind = dp ) :: pot, sw
1273	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1274	<	real (kind=dp), dimension(9,nLocal) :: A
1275	<	real (kind=dp), dimension(3,nLocal) :: f
1276	<	real (kind=dp), dimension(3,nLocal) :: t
1277	<
911	<	logical, intent(inout) :: do_pot, do_stress
912	<	integer, intent(in) :: i, j
913	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
914	<	real ( kind = dp )                :: r, rc
915	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
916	<
917	<	logical :: is_EAM_i, is_EAM_j
918	<
919	<	integer :: me_i, me_j
920	<
1272	>	real( kind = dp ) :: sw
1273	>	real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot
1274	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1275	>	real (kind=dp), dimension(9,nLocal) :: A
1276	>	real (kind=dp), dimension(3,nLocal) :: f
1277	>	real (kind=dp), dimension(3,nLocal) :: t
1278
1279	+	logical, intent(inout) :: do_pot, do_stress
1280	+	integer, intent(in) :: i, j
1281	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1282	+	real ( kind = dp )                :: r, rc
1283	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1284	+
1285	+	integer :: me_i, me_j, iHash
1286	+
1287		r = sqrt(rijsq)
923	–	if (SIM_uses_molecular_cutoffs) then
924	–	rc = sqrt(rcijsq)
925	–	else
926	–	rc = r
927	–	endif
928	–
1288
1289		#ifdef IS_MPI
1290	<	me_i = atid_row(i)
1291	<	me_j = atid_col(j)
1290	>	me_i = atid_row(i)
1291	>	me_j = atid_col(j)
1292		#else
1293	<	me_i = atid(i)
1294	<	me_j = atid(j)
1293	>	me_i = atid(i)
1294	>	me_j = atid(j)
1295		#endif
937	–
938	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
939	–
940	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
941	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
942	–
943	–	endif
944	–
945	–	end subroutine do_prepair
946	–
947	–
948	–	subroutine do_preforce(nlocal,pot)
949	–	integer :: nlocal
950	–	real( kind = dp ) :: pot
951	–
952	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
953	–	call calc_EAM_preforce_Frho(nlocal,pot)
954	–	endif
955	–
956	–
957	–	end subroutine do_preforce
958	–
959	–
960	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
961	–
962	–	real (kind = dp), dimension(3) :: q_i
963	–	real (kind = dp), dimension(3) :: q_j
964	–	real ( kind = dp ), intent(out) :: r_sq
965	–	real( kind = dp ) :: d(3), scaled(3)
966	–	integer i
967	–
968	–	d(1:3) = q_j(1:3) - q_i(1:3)
969	–
970	–	! Wrap back into periodic box if necessary
971	–	if ( SIM_uses_PBC ) then
972	–
973	–	if( .not.boxIsOrthorhombic ) then
974	–	! calc the scaled coordinates.
975	–
976	–	scaled = matmul(HmatInv, d)
977	–
978	–	! wrap the scaled coordinates
979	–
980	–	scaled = scaled  - anint(scaled)
981	–
982	–
983	–	! calc the wrapped real coordinates from the wrapped scaled
984	–	! coordinates
985	–
986	–	d = matmul(Hmat,scaled)
987	–
988	–	else
989	–	! calc the scaled coordinates.
990	–
991	–	do i = 1, 3
992	–	scaled(i) = d(i) * HmatInv(i,i)
993	–
994	–	! wrap the scaled coordinates
995	–
996	–	scaled(i) = scaled(i) - anint(scaled(i))
997	–
998	–	! calc the wrapped real coordinates from the wrapped scaled
999	–	! coordinates
1000	–
1001	–	d(i) = scaled(i)*Hmat(i,i)
1002	–	enddo
1003	–	endif
1004	–
1005	–	endif
1006	–
1007	–	r_sq = dot_product(d,d)
1008	–
1009	–	end subroutine get_interatomic_vector
1010	–
1011	–	subroutine zero_work_arrays()
1012	–
1013	–	#ifdef IS_MPI
1014	–
1015	–	q_Row = 0.0_dp
1016	–	q_Col = 0.0_dp
1296
1297	<	q_group_Row = 0.0_dp
1298	<	q_group_Col = 0.0_dp
1299	<
1300	<	u_l_Row = 0.0_dp
1301	<	u_l_Col = 0.0_dp
1302	<
1303	<	A_Row = 0.0_dp
1304	<	A_Col = 0.0_dp
1305	<
1306	<	f_Row = 0.0_dp
1307	<	f_Col = 0.0_dp
1308	<	f_Temp = 0.0_dp
1309	<
1310	<	t_Row = 0.0_dp
1311	<	t_Col = 0.0_dp
1312	<	t_Temp = 0.0_dp
1313	<
1314	<	pot_Row = 0.0_dp
1315	<	pot_Col = 0.0_dp
1316	<	pot_Temp = 0.0_dp
1317	<
1318	<	rf_Row = 0.0_dp
1319	<	rf_Col = 0.0_dp
1320	<	rf_Temp = 0.0_dp
1321	<
1322	<	#endif
1323	<
1324	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1325	<	call clean_EAM()
1326	<	endif
1327	<
1328	<	rf = 0.0_dp
1329	<	tau_Temp = 0.0_dp
1330	<	virial_Temp = 0.0_dp
1331	<	end subroutine zero_work_arrays
1332	<
1333	<	function skipThisPair(atom1, atom2) result(skip_it)
1334	<	integer, intent(in) :: atom1
1335	<	integer, intent(in), optional :: atom2
1336	<	logical :: skip_it
1337	<	integer :: unique_id_1, unique_id_2
1338	<	integer :: me_i,me_j
1339	<	integer :: i
1340	<
1341	<	skip_it = .false.
1342	<
1343	<	!! there are a number of reasons to skip a pair or a particle
1344	<	!! mostly we do this to exclude atoms who are involved in short
1345	<	!! range interactions (bonds, bends, torsions), but we also need
1346	<	!! to exclude some overcounted interactions that result from
1347	<	!! the parallel decomposition
1348	<
1349	<	#ifdef IS_MPI
1350	<	!! in MPI, we have to look up the unique IDs for each atom
1351	<	unique_id_1 = AtomRowToGlobal(atom1)
1352	<	#else
1353	<	!! in the normal loop, the atom numbers are unique
1354	<	unique_id_1 = atom1
1297	>	iHash = InteractionHash(me_i, me_j)
1298	>
1299	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1300	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1301	>	endif
1302	>
1303	>	end subroutine do_prepair
1304	>
1305	>
1306	>	subroutine do_preforce(nlocal,pot)
1307	>	integer :: nlocal
1308	>	real( kind = dp ),dimension(POT_ARRAY_SIZE) :: pot
1309	>
1310	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1311	>	call calc_EAM_preforce_Frho(nlocal,pot(EAM_POT))
1312	>	endif
1313	>
1314	>
1315	>	end subroutine do_preforce
1316	>
1317	>
1318	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1319	>
1320	>	real (kind = dp), dimension(3) :: q_i
1321	>	real (kind = dp), dimension(3) :: q_j
1322	>	real ( kind = dp ), intent(out) :: r_sq
1323	>	real( kind = dp ) :: d(3), scaled(3)
1324	>	integer i
1325	>
1326	>	d(1:3) = q_j(1:3) - q_i(1:3)
1327	>
1328	>	! Wrap back into periodic box if necessary
1329	>	if ( SIM_uses_PBC ) then
1330	>
1331	>	if( .not.boxIsOrthorhombic ) then
1332	>	! calc the scaled coordinates.
1333	>
1334	>	scaled = matmul(HmatInv, d)
1335	>
1336	>	! wrap the scaled coordinates
1337	>
1338	>	scaled = scaled  - anint(scaled)
1339	>
1340	>
1341	>	! calc the wrapped real coordinates from the wrapped scaled
1342	>	! coordinates
1343	>
1344	>	d = matmul(Hmat,scaled)
1345	>
1346	>	else
1347	>	! calc the scaled coordinates.
1348	>
1349	>	do i = 1, 3
1350	>	scaled(i) = d(i) * HmatInv(i,i)
1351	>
1352	>	! wrap the scaled coordinates
1353	>
1354	>	scaled(i) = scaled(i) - anint(scaled(i))
1355	>
1356	>	! calc the wrapped real coordinates from the wrapped scaled
1357	>	! coordinates
1358	>
1359	>	d(i) = scaled(i)*Hmat(i,i)
1360	>	enddo
1361	>	endif
1362	>
1363	>	endif
1364	>
1365	>	r_sq = dot_product(d,d)
1366	>
1367	>	end subroutine get_interatomic_vector
1368	>
1369	>	subroutine zero_work_arrays()
1370	>
1371	>	#ifdef IS_MPI
1372	>
1373	>	q_Row = 0.0_dp
1374	>	q_Col = 0.0_dp
1375	>
1376	>	q_group_Row = 0.0_dp
1377	>	q_group_Col = 0.0_dp
1378	>
1379	>	eFrame_Row = 0.0_dp
1380	>	eFrame_Col = 0.0_dp
1381	>
1382	>	A_Row = 0.0_dp
1383	>	A_Col = 0.0_dp
1384	>
1385	>	f_Row = 0.0_dp
1386	>	f_Col = 0.0_dp
1387	>	f_Temp = 0.0_dp
1388	>
1389	>	t_Row = 0.0_dp
1390	>	t_Col = 0.0_dp
1391	>	t_Temp = 0.0_dp
1392	>
1393	>	pot_Row = 0.0_dp
1394	>	pot_Col = 0.0_dp
1395	>	pot_Temp = 0.0_dp
1396	>
1397	>	rf_Row = 0.0_dp
1398	>	rf_Col = 0.0_dp
1399	>	rf_Temp = 0.0_dp
1400	>
1401		#endif
1402	<
1403	<	!! We were called with only one atom, so just check the global exclude
1404	<	!! list for this atom
1405	<	if (.not. present(atom2)) then
1406	<	do i = 1, nExcludes_global
1407	<	if (excludesGlobal(i) == unique_id_1) then
1408	<	skip_it = .true.
1409	<	return
1410	<	end if
1411	<	end do
1412	<	return
1413	<	end if
1414	<
1402	>
1403	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1404	>	call clean_EAM()
1405	>	endif
1406	>
1407	>	rf = 0.0_dp
1408	>	tau_Temp = 0.0_dp
1409	>	virial_Temp = 0.0_dp
1410	>	end subroutine zero_work_arrays
1411	>
1412	>	function skipThisPair(atom1, atom2) result(skip_it)
1413	>	integer, intent(in) :: atom1
1414	>	integer, intent(in), optional :: atom2
1415	>	logical :: skip_it
1416	>	integer :: unique_id_1, unique_id_2
1417	>	integer :: me_i,me_j
1418	>	integer :: i
1419	>
1420	>	skip_it = .false.
1421	>
1422	>	!! there are a number of reasons to skip a pair or a particle
1423	>	!! mostly we do this to exclude atoms who are involved in short
1424	>	!! range interactions (bonds, bends, torsions), but we also need
1425	>	!! to exclude some overcounted interactions that result from
1426	>	!! the parallel decomposition
1427	>
1428		#ifdef IS_MPI
1429	<	unique_id_2 = AtomColToGlobal(atom2)
1429	>	!! in MPI, we have to look up the unique IDs for each atom
1430	>	unique_id_1 = AtomRowToGlobal(atom1)
1431		#else
1432	<	unique_id_2 = atom2
1432	>	!! in the normal loop, the atom numbers are unique
1433	>	unique_id_1 = atom1
1434		#endif
1435	<
1435	>
1436	>	!! We were called with only one atom, so just check the global exclude
1437	>	!! list for this atom
1438	>	if (.not. present(atom2)) then
1439	>	do i = 1, nExcludes_global
1440	>	if (excludesGlobal(i) == unique_id_1) then
1441	>	skip_it = .true.
1442	>	return
1443	>	end if
1444	>	end do
1445	>	return
1446	>	end if
1447	>
1448		#ifdef IS_MPI
1449	<	!! this situation should only arise in MPI simulations
1450	<	if (unique_id_1 == unique_id_2) then
1451	<	skip_it = .true.
1100	<	return
1101	<	end if
1102	<
1103	<	!! this prevents us from doing the pair on multiple processors
1104	<	if (unique_id_1 < unique_id_2) then
1105	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1106	<	skip_it = .true.
1107	<	return
1108	<	endif
1109	<	else
1110	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1111	<	skip_it = .true.
1112	<	return
1113	<	endif
1114	<	endif
1449	>	unique_id_2 = AtomColToGlobal(atom2)
1450	>	#else
1451	>	unique_id_2 = atom2
1452		#endif
1453	<
1454	<	!! the rest of these situations can happen in all simulations:
1455	<	do i = 1, nExcludes_global
1456	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1457	<	(excludesGlobal(i) == unique_id_2)) then
1458	<	skip_it = .true.
1459	<	return
1460	<	endif
1461	<	enddo
1462	<
1463	<	do i = 1, nSkipsForAtom(atom1)
1464	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1465	<	skip_it = .true.
1466	<	return
1467	<	endif
1468	<	end do
1469	<
1470	<	return
1471	<	end function skipThisPair
1472	<
1473	<	function FF_UsesDirectionalAtoms() result(doesit)
1474	<	logical :: doesit
1475	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1476	<	FF_uses_GB .or. FF_uses_RF
1477	<	end function FF_UsesDirectionalAtoms
1478	<
1479	<	function FF_RequiresPrepairCalc() result(doesit)
1480	<	logical :: doesit
1481	<	doesit = FF_uses_EAM
1482	<	end function FF_RequiresPrepairCalc
1483	<
1484	<	function FF_RequiresPostpairCalc() result(doesit)
1485	<	logical :: doesit
1486	<	doesit = FF_uses_RF
1487	<	end function FF_RequiresPostpairCalc
1488	<
1453	>
1454	>	#ifdef IS_MPI
1455	>	!! this situation should only arise in MPI simulations
1456	>	if (unique_id_1 == unique_id_2) then
1457	>	skip_it = .true.
1458	>	return
1459	>	end if
1460	>
1461	>	!! this prevents us from doing the pair on multiple processors
1462	>	if (unique_id_1 < unique_id_2) then
1463	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1464	>	skip_it = .true.
1465	>	return
1466	>	endif
1467	>	else
1468	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1469	>	skip_it = .true.
1470	>	return
1471	>	endif
1472	>	endif
1473	>	#endif
1474	>
1475	>	!! the rest of these situations can happen in all simulations:
1476	>	do i = 1, nExcludes_global
1477	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1478	>	(excludesGlobal(i) == unique_id_2)) then
1479	>	skip_it = .true.
1480	>	return
1481	>	endif
1482	>	enddo
1483	>
1484	>	do i = 1, nSkipsForAtom(atom1)
1485	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1486	>	skip_it = .true.
1487	>	return
1488	>	endif
1489	>	end do
1490	>
1491	>	return
1492	>	end function skipThisPair
1493	>
1494	>	function FF_UsesDirectionalAtoms() result(doesit)
1495	>	logical :: doesit
1496	>	doesit = FF_uses_DirectionalAtoms
1497	>	end function FF_UsesDirectionalAtoms
1498	>
1499	>	function FF_RequiresPrepairCalc() result(doesit)
1500	>	logical :: doesit
1501	>	doesit = FF_uses_EAM
1502	>	end function FF_RequiresPrepairCalc
1503	>
1504	>	function FF_RequiresPostpairCalc() result(doesit)
1505	>	logical :: doesit
1506	>	if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1507	>	end function FF_RequiresPostpairCalc
1508	>
1509		#ifdef PROFILE
1510	<	function getforcetime() result(totalforcetime)
1511	<	real(kind=dp) :: totalforcetime
1512	<	totalforcetime = forcetime
1513	<	end function getforcetime
1510	>	function getforcetime() result(totalforcetime)
1511	>	real(kind=dp) :: totalforcetime
1512	>	totalforcetime = forcetime
1513	>	end function getforcetime
1514		#endif
1158	–
1159	–	!! This cleans componets of force arrays belonging only to fortran
1515
1516	<	subroutine add_stress_tensor(dpair, fpair)
1162	<
1163	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1164	<
1165	<	! because the d vector is the rj - ri vector, and
1166	<	! because fx, fy, fz are the force on atom i, we need a
1167	<	! negative sign here:
1168	<
1169	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1170	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1171	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1172	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1173	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1174	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1175	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1176	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1177	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1178	<
1179	<	virial_Temp = virial_Temp + &
1180	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1181	<
1182	<	end subroutine add_stress_tensor
1183	<
1184	<	end module doForces
1516	>	!! This cleans componets of force arrays belonging only to fortran
1517
1518	<	!! Interfaces for C programs to module....
1518	>	subroutine add_stress_tensor(dpair, fpair)
1519
1520	<	subroutine initFortranFF(LJMIXPOLICY, use_RF_c, thisStat)
1189	<	use doForces, ONLY: init_FF
1190	<	integer, intent(in) :: LJMIXPOLICY
1191	<	logical, intent(in) :: use_RF_c
1520	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1521
1522	<	integer, intent(out) :: thisStat
1523	<	call init_FF(LJMIXPOLICY, use_RF_c, thisStat)
1522	>	! because the d vector is the rj - ri vector, and
1523	>	! because fx, fy, fz are the force on atom i, we need a
1524	>	! negative sign here:
1525
1526	<	end subroutine initFortranFF
1526	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1527	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1528	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1529	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1530	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1531	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1532	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1533	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1534	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1535
1536	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1537	<	do_pot_c, do_stress_c, error)
1200	<
1201	<	use definitions, ONLY: dp
1202	<	use simulation
1203	<	use doForces, ONLY: do_force_loop
1204	<	!! Position array provided by C, dimensioned by getNlocal
1205	<	real ( kind = dp ), dimension(3, nLocal) :: q
1206	<	!! molecular center-of-mass position array
1207	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1208	<	!! Rotation Matrix for each long range particle in simulation.
1209	<	real( kind = dp), dimension(9, nLocal) :: A
1210	<	!! Unit vectors for dipoles (lab frame)
1211	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1212	<	!! Force array provided by C, dimensioned by getNlocal
1213	<	real ( kind = dp ), dimension(3,nLocal) :: f
1214	<	!! Torsion array provided by C, dimensioned by getNlocal
1215	<	real( kind = dp ), dimension(3,nLocal) :: t
1536	>	virial_Temp = virial_Temp + &
1537	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1538
1539	<	!! Stress Tensor
1540	<	real( kind = dp), dimension(9) :: tau
1541	<	real ( kind = dp ) :: pot
1220	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1221	<	integer :: error
1222	<
1223	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1224	<	do_pot_c, do_stress_c, error)
1225	<
1226	<	end subroutine doForceloop
1539	>	end subroutine add_stress_tensor
1540	>
1541	>	end module doForces

Diff Legend

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