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Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 1729 by chrisfen, Thu Nov 11 21:46:29 2004 UTC vs.
Revision 2273 by gezelter, Thu Aug 11 21:04:03 2005 UTC

#	Line 1 | Line 1
1	+	!!
2	+	!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	+	!!
4	+	!! The University of Notre Dame grants you ("Licensee") a
5	+	!! non-exclusive, royalty free, license to use, modify and
6	+	!! redistribute this software in source and binary code form, provided
7	+	!! that the following conditions are met:
8	+	!!
9	+	!! 1. Acknowledgement of the program authors must be made in any
10	+	!!    publication of scientific results based in part on use of the
11	+	!!    program.  An acceptable form of acknowledgement is citation of
12	+	!!    the article in which the program was described (Matthew
13	+	!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	+	!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	+	!!    Parallel Simulation Engine for Molecular Dynamics,"
16	+	!!    J. Comput. Chem. 26, pp. 252-271 (2005))
17	+	!!
18	+	!! 2. Redistributions of source code must retain the above copyright
19	+	!!    notice, this list of conditions and the following disclaimer.
20	+	!!
21	+	!! 3. Redistributions in binary form must reproduce the above copyright
22	+	!!    notice, this list of conditions and the following disclaimer in the
23	+	!!    documentation and/or other materials provided with the
24	+	!!    distribution.
25	+	!!
26	+	!! This software is provided "AS IS," without a warranty of any
27	+	!! kind. All express or implied conditions, representations and
28	+	!! warranties, including any implied warranty of merchantability,
29	+	!! fitness for a particular purpose or non-infringement, are hereby
30	+	!! excluded.  The University of Notre Dame and its licensors shall not
31	+	!! be liable for any damages suffered by licensee as a result of
32	+	!! using, modifying or distributing the software or its
33	+	!! derivatives. In no event will the University of Notre Dame or its
34	+	!! licensors be liable for any lost revenue, profit or data, or for
35	+	!! direct, indirect, special, consequential, incidental or punitive
36	+	!! damages, however caused and regardless of the theory of liability,
37	+	!! arising out of the use of or inability to use software, even if the
38	+	!! University of Notre Dame has been advised of the possibility of
39	+	!! such damages.
40	+	!!
41	+
42		!! doForces.F90
43		!! module doForces
44		!! Calculates Long Range forces.
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.8 2004-11-11 21:46:29 chrisfen Exp $, $Date: 2004-11-11 21:46:29 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $
48	>	!! @version $Id: doForces.F90,v 1.29 2005-08-11 21:04:03 gezelter Exp $, $Date: 2005-08-11 21:04:03 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $
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
19	<	use charge_charge
59	>	use sticky
60	>	use electrostatic_module
61		use reaction_field
62		use gb_pair
63		use shapes
#	Line 32 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78
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	>
89		logical, save :: FF_uses_DirectionalAtoms
90	<	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
90	>	logical, save :: FF_uses_Dipoles
91		logical, save :: FF_uses_GayBerne
92		logical, save :: FF_uses_EAM
53	–	logical, save :: FF_uses_Shapes
54	–	logical, save :: FF_uses_FLARB
93		logical, save :: FF_uses_RF
94
95		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
96		logical, save :: SIM_uses_EAM
65	–	logical, save :: SIM_uses_Shapes
66	–	logical, save :: SIM_uses_FLARB
97		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
73	–	real(kind=dp), save :: rlist, rlistsq
74	–
102		public :: init_FF
103	+	public :: setDefaultCutoffs
104		public :: do_force_loop
105	<	public :: setRlistDF
105	>	public :: createInteractionHash
106	>	public :: createGtypeCutoffMap
107
108		#ifdef PROFILE
109		public :: getforcetime
#	Line 82 | Line 111 | module doForces
111		real :: forceTimeInitial, forceTimeFinal
112		integer :: nLoops
113		#endif
114	+
115	+	!! Variables for cutoff mapping and interaction mapping
116	+	! Bit hash to determine pair-pair interactions.
117	+	integer, dimension(:,:), allocatable :: InteractionHash
118	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
119	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
120	+	integer, dimension(:), allocatable :: groupToGtype
121	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
122	+	type ::gtypeCutoffs
123	+	real(kind=dp) :: rcut
124	+	real(kind=dp) :: rcutsq
125	+	real(kind=dp) :: rlistsq
126	+	end type gtypeCutoffs
127	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
128
129	<	type :: Properties
130	<	logical :: is_Directional   = .false.
131	<	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
98	<
99	<	type(Properties), dimension(:),allocatable :: PropertyMap
100	<
129	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
130	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
131	>
132		contains
133
134	<	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)
134	>	subroutine createInteractionHash(status)
135		integer :: nAtypes
136	<	integer :: status
136	>	integer, intent(out) :: status
137		integer :: i
138	<	logical :: thisProperty
139	<	real (kind=DP) :: thisDPproperty
138	>	integer :: j
139	>	integer :: iHash
140	>	!! Test Types
141	>	logical :: i_is_LJ
142	>	logical :: i_is_Elect
143	>	logical :: i_is_Sticky
144	>	logical :: i_is_StickyP
145	>	logical :: i_is_GB
146	>	logical :: i_is_EAM
147	>	logical :: i_is_Shape
148	>	logical :: j_is_LJ
149	>	logical :: j_is_Elect
150	>	logical :: j_is_Sticky
151	>	logical :: j_is_StickyP
152	>	logical :: j_is_GB
153	>	logical :: j_is_EAM
154	>	logical :: j_is_Shape
155	>
156	>	status = 0
157
158	<	status = 0
159	<
158	>	if (.not. associated(atypes)) then
159	>	call handleError("atype", "atypes was not present before call of createInteractionHash!")
160	>	status = -1
161	>	return
162	>	endif
163	>
164		nAtypes = getSize(atypes)
165	<
165	>
166		if (nAtypes == 0) then
167		status = -1
168		return
169		end if
170	<
171	<	if (.not. allocated(PropertyMap)) then
172	<	allocate(PropertyMap(nAtypes))
170	>
171	>	if (.not. allocated(InteractionHash)) then
172	>	allocate(InteractionHash(nAtypes,nAtypes))
173		endif
174
175	+	if (.not. allocated(atypeMaxCutoff)) then
176	+	allocate(atypeMaxCutoff(nAtypes))
177	+	endif
178	+
179		do i = 1, nAtypes
180	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
181	<	PropertyMap(i)%is_Directional = thisProperty
180	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
181	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
182	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
183	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
184	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
185	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
186	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
187
188	<	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
188	>	do j = i, nAtypes
189
190	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
191	<	PropertyMap(i)%is_Charge = thisProperty
146	<
147	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
148	<	PropertyMap(i)%is_Dipole = thisProperty
190	>	iHash = 0
191	>	myRcut = 0.0_dp
192
193	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
194	<	PropertyMap(i)%is_Sticky = thisProperty
193	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
194	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
195	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
196	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
197	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
198	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
199	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
200
201	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
202	<	PropertyMap(i)%is_GayBerne = thisProperty
201	>	if (i_is_LJ .and. j_is_LJ) then
202	>	iHash = ior(iHash, LJ_PAIR)
203	>	endif
204	>
205	>	if (i_is_Elect .and. j_is_Elect) then
206	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
207	>	endif
208	>
209	>	if (i_is_Sticky .and. j_is_Sticky) then
210	>	iHash = ior(iHash, STICKY_PAIR)
211	>	endif
212
213	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
214	<	PropertyMap(i)%is_EAM = thisProperty
213	>	if (i_is_StickyP .and. j_is_StickyP) then
214	>	iHash = ior(iHash, STICKYPOWER_PAIR)
215	>	endif
216
217	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
218	<	PropertyMap(i)%is_Shape = thisProperty
217	>	if (i_is_EAM .and. j_is_EAM) then
218	>	iHash = ior(iHash, EAM_PAIR)
219	>	endif
220
221	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
222	<	PropertyMap(i)%is_FLARB = thisProperty
221	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
222	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
223	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
224	>
225	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
226	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
227	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
228	>
229	>
230	>	InteractionHash(i,j) = iHash
231	>	InteractionHash(j,i) = iHash
232	>
233	>	end do
234	>
235		end do
236
237	<	havePropertyMap = .true.
237	>	haveInteractionHash = .true.
238	>	end subroutine createInteractionHash
239
240	<	end subroutine createPropertyMap
240	>	subroutine createGtypeCutoffMap()
241
242	+	logical :: i_is_LJ
243	+	logical :: i_is_Elect
244	+	logical :: i_is_Sticky
245	+	logical :: i_is_StickyP
246	+	logical :: i_is_GB
247	+	logical :: i_is_EAM
248	+	logical :: i_is_Shape
249	+
250	+	integer :: myStatus, nAtypes
251	+
252	+	stat = 0
253	+	if (.not. haveInteractionHash) then
254	+	call createInteractionHash(myStatus)
255	+	if (myStatus .ne. 0) then
256	+	write(default_error, *) 'createInteractionHash failed in doForces!'
257	+	stat = -1
258	+	return
259	+	endif
260	+	endif
261	+
262	+	nAtypes = getSize(atypes)
263	+
264	+	do i = 1, nAtypes
265	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
266	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
267	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
268	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
269	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
270	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
271	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
272	+
273	+	if (i_is_LJ) then
274	+	thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER
275	+	if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut
276	+	endif
277	+	if (i_is_Elect) then
278	+	thisCut =
279	+
280	+
281	+
282	+
283	+	haveGtypeCutoffMap = .true.
284	+	end subroutine createGtypeCutoffMap
285	+
286	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
287	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
288	+	integer, intent(in) :: cutPolicy
289	+
290	+	defaultRcut = defRcut
291	+	defaultRsw = defRsw
292	+	defaultRlist = defRlist
293	+	cutoffPolicy = cutPolicy
294	+	end subroutine setDefaultCutoffs
295	+
296	+	subroutine setCutoffPolicy(cutPolicy)
297	+
298	+	integer, intent(in) :: cutPolicy
299	+	cutoffPolicy = cutPolicy
300	+	call createGtypeCutoffMap()
301	+
302	+	end subroutine setDefaultCutoffs
303	+
304	+
305		subroutine setSimVariables()
306		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()
307		SIM_uses_EAM = SimUsesEAM()
179	–	SIM_uses_Shapes = SimUsesShapes()
180	–	SIM_uses_FLARB = SimUsesFLARB()
308		SIM_uses_RF = SimUsesRF()
309		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
310		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 194 | Line 321 | contains
321		integer :: myStatus
322
323		error = 0
197	–
198	–	if (.not. havePropertyMap) then
324
325	<	myStatus = 0
325	>	if (.not. haveInteractionHash) then
326	>	myStatus = 0
327	>	call createInteractionHash(myStatus)
328	>	if (myStatus .ne. 0) then
329	>	write(default_error, *) 'createInteractionHash failed in doForces!'
330	>	error = -1
331	>	return
332	>	endif
333	>	endif
334
335	<	call createPropertyMap(myStatus)
336	<
335	>	if (.not. haveGtypeCutoffMap) then
336	>	myStatus = 0
337	>	call createGtypeCutoffMap(myStatus)
338		if (myStatus .ne. 0) then
339	<	write(default_error, *) 'createPropertyMap failed in doForces!'
339	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
340		error = -1
341		return
342		endif
#	Line 239 | Line 373 | contains
373		#endif
374		return
375		end subroutine doReadyCheck
242	–
376
377	+
378		subroutine init_FF(use_RF_c, thisStat)
379
380		logical, intent(in) :: use_RF_c
#	Line 255 | Line 389 | contains
389
390		!! Fortran's version of a cast:
391		FF_uses_RF = use_RF_c
392	<
392	>
393		!! init_FF is called *after* all of the atom types have been
394		!! defined in atype_module using the new_atype subroutine.
395		!!
396		!! this will scan through the known atypes and figure out what
397		!! interactions are used by the force field.
398	<
398	>
399		FF_uses_DirectionalAtoms = .false.
266	–	FF_uses_LennardJones = .false.
267	–	FF_uses_Electrostatic = .false.
268	–	FF_uses_Charges = .false.
400		FF_uses_Dipoles = .false.
270	–	FF_uses_Sticky = .false.
401		FF_uses_GayBerne = .false.
402		FF_uses_EAM = .false.
403	<	FF_uses_Shapes = .false.
274	<	FF_uses_FLARB = .false.
275	<
403	>
404		call getMatchingElementList(atypes, "is_Directional", .true., &
405		nMatches, MatchList)
406		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
407
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	–
408		call getMatchingElementList(atypes, "is_Dipole", .true., &
409		nMatches, MatchList)
410	<	if (nMatches .gt. 0) then
300	<	FF_uses_dipoles = .true.
301	<	FF_uses_electrostatic = .true.
302	<	FF_uses_DirectionalAtoms = .true.
303	<	endif
410	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
411
305	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
306	–	MatchList)
307	–	if (nMatches .gt. 0) then
308	–	FF_uses_Sticky = .true.
309	–	FF_uses_DirectionalAtoms = .true.
310	–	endif
311	–
412		call getMatchingElementList(atypes, "is_GayBerne", .true., &
413		nMatches, MatchList)
414	<	if (nMatches .gt. 0) then
415	<	FF_uses_GayBerne = .true.
316	<	FF_uses_DirectionalAtoms = .true.
317	<	endif
318	<
414	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
415	>
416		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
417		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
418
329	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
330	–	nMatches, MatchList)
331	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
419
333	–	!! Assume sanity (for the sake of argument)
420		haveSaneForceField = .true.
421	<
421	>
422		!! check to make sure the FF_uses_RF setting makes sense
423	<
424	<	if (FF_uses_dipoles) then
423	>
424	>	if (FF_uses_Dipoles) then
425		if (FF_uses_RF) then
426		dielect = getDielect()
427		call initialize_rf(dielect)
#	Line 347 | Line 433 | contains
433		haveSaneForceField = .false.
434		return
435		endif
350	–	endif
351	–
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
436		endif
437
438		if (FF_uses_EAM) then
439	<	call init_EAM_FF(my_status)
439	>	call init_EAM_FF(my_status)
440		if (my_status /= 0) then
441		write(default_error, *) "init_EAM_FF returned a bad status"
442		thisStat = -1
#	Line 377 | Line 454 | contains
454		endif
455		endif
456
380	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
381	–	endif
382	–
457		if (.not. haveNeighborList) then
458		!! Create neighbor lists
459		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 463 | contains
463		return
464		endif
465		haveNeighborList = .true.
466	<	endif
467	<
466	>	endif
467	>
468		end subroutine init_FF
395	–
469
470	+
471		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
472		!------------------------------------------------------------->
473	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
473	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
474		do_pot_c, do_stress_c, error)
475		!! Position array provided by C, dimensioned by getNlocal
476		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 479 | contains
479		!! Rotation Matrix for each long range particle in simulation.
480		real( kind = dp), dimension(9, nLocal) :: A
481		!! Unit vectors for dipoles (lab frame)
482	<	real( kind = dp ), dimension(3,nLocal) :: u_l
482	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
483		!! Force array provided by C, dimensioned by getNlocal
484		real ( kind = dp ), dimension(3,nLocal) :: f
485		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 443 | Line 517 | contains
517		integer :: localError
518		integer :: propPack_i, propPack_j
519		integer :: loopStart, loopEnd, loop
520	<
520	>	integer :: iHash
521		real(kind=dp) :: listSkin = 1.0
522	<
522	>
523		!! initialize local variables
524	<
524	>
525		#ifdef IS_MPI
526		pot_local = 0.0_dp
527		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 531 | contains
531		#else
532		natoms = nlocal
533		#endif
534	<
534	>
535		call doReadyCheck(localError)
536		if ( localError .ne. 0 ) then
537		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 539 | contains
539		return
540		end if
541		call zero_work_arrays()
542	<
542	>
543		do_pot = do_pot_c
544		do_stress = do_stress_c
545	<
545	>
546		! Gather all information needed by all force loops:
547	<
547	>
548		#ifdef IS_MPI
549	<
549	>
550		call gather(q, q_Row, plan_atom_row_3d)
551		call gather(q, q_Col, plan_atom_col_3d)
552
553		call gather(q_group, q_group_Row, plan_group_row_3d)
554		call gather(q_group, q_group_Col, plan_group_col_3d)
555	<
555	>
556		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
557	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
558	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
559	<
557	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
558	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
559	>
560		call gather(A, A_Row, plan_atom_row_rotation)
561		call gather(A, A_Col, plan_atom_col_rotation)
562		endif
563	<
563	>
564		#endif
565	<
565	>
566		!! Begin force loop timing:
567		#ifdef PROFILE
568		call cpu_time(forceTimeInitial)
569		nloops = nloops + 1
570		#endif
571	<
571	>
572		loopEnd = PAIR_LOOP
573		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
574		loopStart = PREPAIR_LOOP
#	Line 509 | Line 583 | contains
583		if (loop .eq. loopStart) then
584		#ifdef IS_MPI
585		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
586	<	update_nlist)
586	>	update_nlist)
587		#else
588		call checkNeighborList(nGroups, q_group, listSkin, &
589	<	update_nlist)
589	>	update_nlist)
590		#endif
591		endif
592	<
592	>
593		if (update_nlist) then
594		!! save current configuration and construct neighbor list
595		#ifdef IS_MPI
#	Line 526 | Line 600 | contains
600		neighborListSize = size(list)
601		nlist = 0
602		endif
603	<
603	>
604		istart = 1
605		#ifdef IS_MPI
606		iend = nGroupsInRow
#	Line 535 | Line 609 | contains
609		#endif
610		outer: do i = istart, iend
611
612	+	#ifdef IS_MPI
613	+	me_i = atid_row(i)
614	+	#else
615	+	me_i = atid(i)
616	+	#endif
617	+
618		if (update_nlist) point(i) = nlist + 1
619	<
619	>
620		n_in_i = groupStartRow(i+1) - groupStartRow(i)
621	<
621	>
622		if (update_nlist) then
623		#ifdef IS_MPI
624		jstart = 1
#	Line 553 | Line 633 | contains
633		! make sure group i has neighbors
634		if (jstart .gt. jend) cycle outer
635		endif
636	<
636	>
637		do jnab = jstart, jend
638		if (update_nlist) then
639		j = jnab
#	Line 562 | Line 642 | contains
642		endif
643
644		#ifdef IS_MPI
645	+	me_j = atid_col(j)
646		call get_interatomic_vector(q_group_Row(:,i), &
647		q_group_Col(:,j), d_grp, rgrpsq)
648		#else
649	+	me_j = atid(j)
650		call get_interatomic_vector(q_group(:,i), &
651		q_group(:,j), d_grp, rgrpsq)
652		#endif
653
654	<	if (rgrpsq < rlistsq) then
654	>	if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
655		if (update_nlist) then
656		nlist = nlist + 1
657	<
657	>
658		if (nlist > neighborListSize) then
659		#ifdef IS_MPI
660		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 668 | contains
668		end if
669		neighborListSize = size(list)
670		endif
671	<
671	>
672		list(nlist) = j
673		endif
674	<
674	>
675		if (loop .eq. PAIR_LOOP) then
676		vij = 0.0d0
677		fij(1:3) = 0.0d0
678		endif
679	<
679	>
680		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
681		in_switching_region)
682	<
682	>
683		n_in_j = groupStartCol(j+1) - groupStartCol(j)
684	<
684	>
685		do ia = groupStartRow(i), groupStartRow(i+1)-1
686	<
686	>
687		atom1 = groupListRow(ia)
688	<
688	>
689		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
690	<
690	>
691		atom2 = groupListCol(jb)
692	<
692	>
693		if (skipThisPair(atom1, atom2)) cycle inner
694
695		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 627 | Line 709 | contains
709		#ifdef IS_MPI
710		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
711		rgrpsq, d_grp, do_pot, do_stress, &
712	<	u_l, A, f, t, pot_local)
712	>	eFrame, A, f, t, pot_local)
713		#else
714		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
715		rgrpsq, d_grp, do_pot, do_stress, &
716	<	u_l, A, f, t, pot)
716	>	eFrame, A, f, t, pot)
717		#endif
718		else
719		#ifdef IS_MPI
720		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
721		do_pot, &
722	<	u_l, A, f, t, pot_local, vpair, fpair)
722	>	eFrame, A, f, t, pot_local, vpair, fpair)
723		#else
724		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
725		do_pot,  &
726	<	u_l, A, f, t, pot, vpair, fpair)
726	>	eFrame, A, f, t, pot, vpair, fpair)
727		#endif
728
729		vij = vij + vpair
#	Line 649 | Line 731 | contains
731		endif
732		enddo inner
733		enddo
734	<
734	>
735		if (loop .eq. PAIR_LOOP) then
736		if (in_switching_region) then
737		swderiv = vij*dswdr/rgrp
738		fij(1) = fij(1) + swderiv*d_grp(1)
739		fij(2) = fij(2) + swderiv*d_grp(2)
740		fij(3) = fij(3) + swderiv*d_grp(3)
741	<
741	>
742		do ia=groupStartRow(i), groupStartRow(i+1)-1
743		atom1=groupListRow(ia)
744		mf = mfactRow(atom1)
#	Line 670 | Line 752 | contains
752		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
753		#endif
754		enddo
755	<
755	>
756		do jb=groupStartCol(j), groupStartCol(j+1)-1
757		atom2=groupListCol(jb)
758		mf = mfactCol(atom2)
#	Line 685 | Line 767 | contains
767		#endif
768		enddo
769		endif
770	<
770	>
771		if (do_stress) call add_stress_tensor(d_grp, fij)
772		endif
773		end if
774		enddo
775		enddo outer
776	<
776	>
777		if (update_nlist) then
778		#ifdef IS_MPI
779		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 787 | contains
787		update_nlist = .false.
788		endif
789		endif
790	<
790	>
791		if (loop .eq. PREPAIR_LOOP) then
792		call do_preforce(nlocal, pot)
793		endif
794	<
794	>
795		enddo
796	<
796	>
797		!! Do timing
798		#ifdef PROFILE
799		call cpu_time(forceTimeFinal)
800		forceTime = forceTime + forceTimeFinal - forceTimeInitial
801		#endif
802	<
802	>
803		#ifdef IS_MPI
804		!!distribute forces
805	<
805	>
806		f_temp = 0.0_dp
807		call scatter(f_Row,f_temp,plan_atom_row_3d)
808		do i = 1,nlocal
809		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
810		end do
811	<
811	>
812		f_temp = 0.0_dp
813		call scatter(f_Col,f_temp,plan_atom_col_3d)
814		do i = 1,nlocal
815		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
816		end do
817	<
817	>
818		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
819		t_temp = 0.0_dp
820		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 823 | contains
823		end do
824		t_temp = 0.0_dp
825		call scatter(t_Col,t_temp,plan_atom_col_3d)
826	<
826	>
827		do i = 1,nlocal
828		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
829		end do
830		endif
831	<
831	>
832		if (do_pot) then
833		! scatter/gather pot_row into the members of my column
834		call scatter(pot_Row, pot_Temp, plan_atom_row)
835	<
835	>
836		! scatter/gather pot_local into all other procs
837		! add resultant to get total pot
838		do i = 1, nlocal
839		pot_local = pot_local + pot_Temp(i)
840		enddo
841	<
841	>
842		pot_Temp = 0.0_DP
843	<
843	>
844		call scatter(pot_Col, pot_Temp, plan_atom_col)
845		do i = 1, nlocal
846		pot_local = pot_local + pot_Temp(i)
847		enddo
848	<
848	>
849		endif
850		#endif
851	<
851	>
852		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
853	<
853	>
854		if (FF_uses_RF .and. SIM_uses_RF) then
855	<
855	>
856		#ifdef IS_MPI
857		call scatter(rf_Row,rf,plan_atom_row_3d)
858		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 778 | Line 860 | contains
860		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
861		end do
862		#endif
863	<
863	>
864		do i = 1, nLocal
865	<
865	>
866		rfpot = 0.0_DP
867		#ifdef IS_MPI
868		me_i = atid_row(i)
869		#else
870		me_i = atid(i)
871		#endif
872	+	iHash = InteractionHash(me_i,me_j)
873
874	<	if (PropertyMap(me_i)%is_Dipole) then
875	<
874	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
875	>
876		mu_i = getDipoleMoment(me_i)
877	<
877	>
878		!! The reaction field needs to include a self contribution
879		!! to the field:
880	<	call accumulate_self_rf(i, mu_i, u_l)
880	>	call accumulate_self_rf(i, mu_i, eFrame)
881		!! Get the reaction field contribution to the
882		!! potential and torques:
883	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
883	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
884		#ifdef IS_MPI
885		pot_local = pot_local + rfpot
886		#else
887		pot = pot + rfpot
888	<
888	>
889		#endif
890	<	endif
890	>	endif
891		enddo
892		endif
893		endif
894	<
895	<
894	>
895	>
896		#ifdef IS_MPI
897	<
897	>
898		if (do_pot) then
899		pot = pot + pot_local
900		!! we assume the c code will do the allreduce to get the total potential
901		!! we could do it right here if we needed to...
902		endif
903	<
903	>
904		if (do_stress) then
905		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
906		mpi_comm_world,mpi_err)
907		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
908		mpi_comm_world,mpi_err)
909		endif
910	<
910	>
911		#else
912	<
912	>
913		if (do_stress) then
914		tau = tau_Temp
915		virial = virial_Temp
916		endif
917	<
917	>
918		#endif
919	<
919	>
920		end subroutine do_force_loop
921	<
921	>
922		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
923	<	u_l, A, f, t, pot, vpair, fpair)
923	>	eFrame, A, f, t, pot, vpair, fpair)
924
925		real( kind = dp ) :: pot, vpair, sw
926		real( kind = dp ), dimension(3) :: fpair
927		real( kind = dp ), dimension(nLocal)   :: mfact
928	<	real( kind = dp ), dimension(3,nLocal) :: u_l
928	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
929		real( kind = dp ), dimension(9,nLocal) :: A
930		real( kind = dp ), dimension(3,nLocal) :: f
931		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 852 | Line 935 | contains
935		real ( kind = dp ), intent(inout) :: rijsq
936		real ( kind = dp )                :: r
937		real ( kind = dp ), intent(inout) :: d(3)
938	+	real ( kind = dp ) :: ebalance
939		integer :: me_i, me_j
940
941	+	integer :: iHash
942	+
943		r = sqrt(rijsq)
944		vpair = 0.0d0
945		fpair(1:3) = 0.0d0
#	Line 866 | Line 952 | contains
952		me_j = atid(j)
953		#endif
954
955	<	!    write(*,*) i, j, me_i, me_j
956	<
957	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
958	<
873	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
874	<	PropertyMap(me_j)%is_LennardJones ) then
875	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
876	<	endif
877	<
955	>	iHash = InteractionHash(me_i, me_j)
956	>
957	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
958	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
959		endif
960	<
961	<	if (FF_uses_charges .and. SIM_uses_charges) then
962	<
963	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
964	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
965	<	pot, f, do_pot)
960	>
961	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
962	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
963	>	pot, eFrame, f, t, do_pot)
964	>
965	>	if (FF_uses_RF .and. SIM_uses_RF) then
966	>
967	>	! CHECK ME (RF needs to know about all electrostatic types)
968	>	call accumulate_rf(i, j, r, eFrame, sw)
969	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
970		endif
971	<
971	>
972		endif
888	–
889	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
890	–
891	–	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
892	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
893	–	pot, u_l, f, t, do_pot)
894	–	if (FF_uses_RF .and. SIM_uses_RF) then
895	–	call accumulate_rf(i, j, r, u_l, sw)
896	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
897	–	endif
898	–	endif
973
974	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
975	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
976	+	pot, A, f, t, do_pot)
977		endif
978
979	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
980	<
981	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
905	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
906	<	pot, A, f, t, do_pot)
907	<	endif
908	<
979	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
980	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
981	>	pot, A, f, t, do_pot)
982		endif
983
984	<
985	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
986	<
914	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
915	<	PropertyMap(me_j)%is_GayBerne) then
916	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
917	<	pot, u_l, f, t, do_pot)
918	<	endif
919	<
984	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
985	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
986	>	pot, A, f, t, do_pot)
987		endif
988
989	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
990	<
991	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
925	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
926	<	do_pot)
927	<	endif
928	<
989	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
990	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
991	>	!           pot, A, f, t, do_pot)
992		endif
993
994	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
995	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
996	+	do_pot)
997	+	endif
998
999	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
999	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1000	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1001	>	pot, A, f, t, do_pot)
1002	>	endif
1003
1004	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1005	<	if ( PropertyMap(me_i)%is_Shape .and. &
1006	<	PropertyMap(me_j)%is_Shape ) then
937	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
938	<	pot, A, f, t, do_pot)
939	<	endif
940	<
1004	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1005	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1006	>	pot, A, f, t, do_pot)
1007		endif
1008
1009		end subroutine do_pair
1010
1011		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1012	<	do_pot, do_stress, u_l, A, f, t, pot)
1012	>	do_pot, do_stress, eFrame, A, f, t, pot)
1013
1014	<	real( kind = dp ) :: pot, sw
1015	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1016	<	real (kind=dp), dimension(9,nLocal) :: A
1017	<	real (kind=dp), dimension(3,nLocal) :: f
1018	<	real (kind=dp), dimension(3,nLocal) :: t
953	<
954	<	logical, intent(inout) :: do_pot, do_stress
955	<	integer, intent(in) :: i, j
956	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
957	<	real ( kind = dp )                :: r, rc
958	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
959	<
960	<	logical :: is_EAM_i, is_EAM_j
961	<
962	<	integer :: me_i, me_j
963	<
1014	>	real( kind = dp ) :: pot, sw
1015	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1016	>	real (kind=dp), dimension(9,nLocal) :: A
1017	>	real (kind=dp), dimension(3,nLocal) :: f
1018	>	real (kind=dp), dimension(3,nLocal) :: t
1019
1020	<	r = sqrt(rijsq)
1021	<	if (SIM_uses_molecular_cutoffs) then
1022	<	rc = sqrt(rcijsq)
1023	<	else
1024	<	rc = r
970	<	endif
971	<
1020	>	logical, intent(inout) :: do_pot, do_stress
1021	>	integer, intent(in) :: i, j
1022	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1023	>	real ( kind = dp )                :: r, rc
1024	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1025
1026	+	integer :: me_i, me_j, iHash
1027	+
1028		#ifdef IS_MPI
1029	<	me_i = atid_row(i)
1030	<	me_j = atid_col(j)
1029	>	me_i = atid_row(i)
1030	>	me_j = atid_col(j)
1031		#else
1032	<	me_i = atid(i)
1033	<	me_j = atid(j)
1032	>	me_i = atid(i)
1033	>	me_j = atid(j)
1034		#endif
980	–
981	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
982	–
983	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
984	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
985	–
986	–	endif
987	–
988	–	end subroutine do_prepair
989	–
990	–
991	–	subroutine do_preforce(nlocal,pot)
992	–	integer :: nlocal
993	–	real( kind = dp ) :: pot
994	–
995	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
996	–	call calc_EAM_preforce_Frho(nlocal,pot)
997	–	endif
998	–
999	–
1000	–	end subroutine do_preforce
1001	–
1002	–
1003	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1004	–
1005	–	real (kind = dp), dimension(3) :: q_i
1006	–	real (kind = dp), dimension(3) :: q_j
1007	–	real ( kind = dp ), intent(out) :: r_sq
1008	–	real( kind = dp ) :: d(3), scaled(3)
1009	–	integer i
1010	–
1011	–	d(1:3) = q_j(1:3) - q_i(1:3)
1012	–
1013	–	! Wrap back into periodic box if necessary
1014	–	if ( SIM_uses_PBC ) then
1015	–
1016	–	if( .not.boxIsOrthorhombic ) then
1017	–	! calc the scaled coordinates.
1018	–
1019	–	scaled = matmul(HmatInv, d)
1020	–
1021	–	! wrap the scaled coordinates
1022	–
1023	–	scaled = scaled  - anint(scaled)
1024	–
1025	–
1026	–	! calc the wrapped real coordinates from the wrapped scaled
1027	–	! coordinates
1028	–
1029	–	d = matmul(Hmat,scaled)
1030	–
1031	–	else
1032	–	! calc the scaled coordinates.
1033	–
1034	–	do i = 1, 3
1035	–	scaled(i) = d(i) * HmatInv(i,i)
1036	–
1037	–	! wrap the scaled coordinates
1038	–
1039	–	scaled(i) = scaled(i) - anint(scaled(i))
1040	–
1041	–	! calc the wrapped real coordinates from the wrapped scaled
1042	–	! coordinates
1043	–
1044	–	d(i) = scaled(i)*Hmat(i,i)
1045	–	enddo
1046	–	endif
1047	–
1048	–	endif
1049	–
1050	–	r_sq = dot_product(d,d)
1051	–
1052	–	end subroutine get_interatomic_vector
1053	–
1054	–	subroutine zero_work_arrays()
1055	–
1056	–	#ifdef IS_MPI
1057	–
1058	–	q_Row = 0.0_dp
1059	–	q_Col = 0.0_dp
1035
1036	<	q_group_Row = 0.0_dp
1037	<	q_group_Col = 0.0_dp
1038	<
1039	<	u_l_Row = 0.0_dp
1040	<	u_l_Col = 0.0_dp
1041	<
1042	<	A_Row = 0.0_dp
1043	<	A_Col = 0.0_dp
1044	<
1045	<	f_Row = 0.0_dp
1046	<	f_Col = 0.0_dp
1047	<	f_Temp = 0.0_dp
1048	<
1049	<	t_Row = 0.0_dp
1050	<	t_Col = 0.0_dp
1051	<	t_Temp = 0.0_dp
1052	<
1053	<	pot_Row = 0.0_dp
1054	<	pot_Col = 0.0_dp
1055	<	pot_Temp = 0.0_dp
1056	<
1057	<	rf_Row = 0.0_dp
1058	<	rf_Col = 0.0_dp
1059	<	rf_Temp = 0.0_dp
1060	<
1061	<	#endif
1062	<
1063	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1064	<	call clean_EAM()
1065	<	endif
1066	<
1067	<	rf = 0.0_dp
1068	<	tau_Temp = 0.0_dp
1069	<	virial_Temp = 0.0_dp
1070	<	end subroutine zero_work_arrays
1071	<
1072	<	function skipThisPair(atom1, atom2) result(skip_it)
1073	<	integer, intent(in) :: atom1
1074	<	integer, intent(in), optional :: atom2
1075	<	logical :: skip_it
1076	<	integer :: unique_id_1, unique_id_2
1077	<	integer :: me_i,me_j
1078	<	integer :: i
1079	<
1080	<	skip_it = .false.
1081	<
1082	<	!! there are a number of reasons to skip a pair or a particle
1083	<	!! mostly we do this to exclude atoms who are involved in short
1084	<	!! range interactions (bonds, bends, torsions), but we also need
1085	<	!! to exclude some overcounted interactions that result from
1086	<	!! the parallel decomposition
1087	<
1036	>	iHash = InteractionHash(me_i, me_j)
1037	>
1038	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1039	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1040	>	endif
1041	>
1042	>	end subroutine do_prepair
1043	>
1044	>
1045	>	subroutine do_preforce(nlocal,pot)
1046	>	integer :: nlocal
1047	>	real( kind = dp ) :: pot
1048	>
1049	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1050	>	call calc_EAM_preforce_Frho(nlocal,pot)
1051	>	endif
1052	>
1053	>
1054	>	end subroutine do_preforce
1055	>
1056	>
1057	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1058	>
1059	>	real (kind = dp), dimension(3) :: q_i
1060	>	real (kind = dp), dimension(3) :: q_j
1061	>	real ( kind = dp ), intent(out) :: r_sq
1062	>	real( kind = dp ) :: d(3), scaled(3)
1063	>	integer i
1064	>
1065	>	d(1:3) = q_j(1:3) - q_i(1:3)
1066	>
1067	>	! Wrap back into periodic box if necessary
1068	>	if ( SIM_uses_PBC ) then
1069	>
1070	>	if( .not.boxIsOrthorhombic ) then
1071	>	! calc the scaled coordinates.
1072	>
1073	>	scaled = matmul(HmatInv, d)
1074	>
1075	>	! wrap the scaled coordinates
1076	>
1077	>	scaled = scaled  - anint(scaled)
1078	>
1079	>
1080	>	! calc the wrapped real coordinates from the wrapped scaled
1081	>	! coordinates
1082	>
1083	>	d = matmul(Hmat,scaled)
1084	>
1085	>	else
1086	>	! calc the scaled coordinates.
1087	>
1088	>	do i = 1, 3
1089	>	scaled(i) = d(i) * HmatInv(i,i)
1090	>
1091	>	! wrap the scaled coordinates
1092	>
1093	>	scaled(i) = scaled(i) - anint(scaled(i))
1094	>
1095	>	! calc the wrapped real coordinates from the wrapped scaled
1096	>	! coordinates
1097	>
1098	>	d(i) = scaled(i)*Hmat(i,i)
1099	>	enddo
1100	>	endif
1101	>
1102	>	endif
1103	>
1104	>	r_sq = dot_product(d,d)
1105	>
1106	>	end subroutine get_interatomic_vector
1107	>
1108	>	subroutine zero_work_arrays()
1109	>
1110		#ifdef IS_MPI
1111	<	!! in MPI, we have to look up the unique IDs for each atom
1112	<	unique_id_1 = AtomRowToGlobal(atom1)
1113	<	#else
1114	<	!! in the normal loop, the atom numbers are unique
1115	<	unique_id_1 = atom1
1111	>
1112	>	q_Row = 0.0_dp
1113	>	q_Col = 0.0_dp
1114	>
1115	>	q_group_Row = 0.0_dp
1116	>	q_group_Col = 0.0_dp
1117	>
1118	>	eFrame_Row = 0.0_dp
1119	>	eFrame_Col = 0.0_dp
1120	>
1121	>	A_Row = 0.0_dp
1122	>	A_Col = 0.0_dp
1123	>
1124	>	f_Row = 0.0_dp
1125	>	f_Col = 0.0_dp
1126	>	f_Temp = 0.0_dp
1127	>
1128	>	t_Row = 0.0_dp
1129	>	t_Col = 0.0_dp
1130	>	t_Temp = 0.0_dp
1131	>
1132	>	pot_Row = 0.0_dp
1133	>	pot_Col = 0.0_dp
1134	>	pot_Temp = 0.0_dp
1135	>
1136	>	rf_Row = 0.0_dp
1137	>	rf_Col = 0.0_dp
1138	>	rf_Temp = 0.0_dp
1139	>
1140		#endif
1141	<
1142	<	!! We were called with only one atom, so just check the global exclude
1143	<	!! list for this atom
1144	<	if (.not. present(atom2)) then
1145	<	do i = 1, nExcludes_global
1146	<	if (excludesGlobal(i) == unique_id_1) then
1147	<	skip_it = .true.
1148	<	return
1149	<	end if
1150	<	end do
1151	<	return
1152	<	end if
1153	<
1141	>
1142	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1143	>	call clean_EAM()
1144	>	endif
1145	>
1146	>	rf = 0.0_dp
1147	>	tau_Temp = 0.0_dp
1148	>	virial_Temp = 0.0_dp
1149	>	end subroutine zero_work_arrays
1150	>
1151	>	function skipThisPair(atom1, atom2) result(skip_it)
1152	>	integer, intent(in) :: atom1
1153	>	integer, intent(in), optional :: atom2
1154	>	logical :: skip_it
1155	>	integer :: unique_id_1, unique_id_2
1156	>	integer :: me_i,me_j
1157	>	integer :: i
1158	>
1159	>	skip_it = .false.
1160	>
1161	>	!! there are a number of reasons to skip a pair or a particle
1162	>	!! mostly we do this to exclude atoms who are involved in short
1163	>	!! range interactions (bonds, bends, torsions), but we also need
1164	>	!! to exclude some overcounted interactions that result from
1165	>	!! the parallel decomposition
1166	>
1167		#ifdef IS_MPI
1168	<	unique_id_2 = AtomColToGlobal(atom2)
1168	>	!! in MPI, we have to look up the unique IDs for each atom
1169	>	unique_id_1 = AtomRowToGlobal(atom1)
1170		#else
1171	<	unique_id_2 = atom2
1171	>	!! in the normal loop, the atom numbers are unique
1172	>	unique_id_1 = atom1
1173		#endif
1174	<
1174	>
1175	>	!! We were called with only one atom, so just check the global exclude
1176	>	!! list for this atom
1177	>	if (.not. present(atom2)) then
1178	>	do i = 1, nExcludes_global
1179	>	if (excludesGlobal(i) == unique_id_1) then
1180	>	skip_it = .true.
1181	>	return
1182	>	end if
1183	>	end do
1184	>	return
1185	>	end if
1186	>
1187		#ifdef IS_MPI
1188	<	!! this situation should only arise in MPI simulations
1189	<	if (unique_id_1 == unique_id_2) then
1190	<	skip_it = .true.
1143	<	return
1144	<	end if
1145	<
1146	<	!! this prevents us from doing the pair on multiple processors
1147	<	if (unique_id_1 < unique_id_2) then
1148	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1149	<	skip_it = .true.
1150	<	return
1151	<	endif
1152	<	else
1153	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1154	<	skip_it = .true.
1155	<	return
1156	<	endif
1157	<	endif
1188	>	unique_id_2 = AtomColToGlobal(atom2)
1189	>	#else
1190	>	unique_id_2 = atom2
1191		#endif
1192	<
1193	<	!! the rest of these situations can happen in all simulations:
1194	<	do i = 1, nExcludes_global
1195	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1196	<	(excludesGlobal(i) == unique_id_2)) then
1197	<	skip_it = .true.
1198	<	return
1199	<	endif
1200	<	enddo
1201	<
1202	<	do i = 1, nSkipsForAtom(atom1)
1203	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1204	<	skip_it = .true.
1205	<	return
1206	<	endif
1207	<	end do
1208	<
1209	<	return
1210	<	end function skipThisPair
1211	<
1212	<	function FF_UsesDirectionalAtoms() result(doesit)
1213	<	logical :: doesit
1214	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1215	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1216	<	end function FF_UsesDirectionalAtoms
1217	<
1218	<	function FF_RequiresPrepairCalc() result(doesit)
1219	<	logical :: doesit
1220	<	doesit = FF_uses_EAM
1221	<	end function FF_RequiresPrepairCalc
1222	<
1223	<	function FF_RequiresPostpairCalc() result(doesit)
1224	<	logical :: doesit
1225	<	doesit = FF_uses_RF
1226	<	end function FF_RequiresPostpairCalc
1227	<
1192	>
1193	>	#ifdef IS_MPI
1194	>	!! this situation should only arise in MPI simulations
1195	>	if (unique_id_1 == unique_id_2) then
1196	>	skip_it = .true.
1197	>	return
1198	>	end if
1199	>
1200	>	!! this prevents us from doing the pair on multiple processors
1201	>	if (unique_id_1 < unique_id_2) then
1202	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1203	>	skip_it = .true.
1204	>	return
1205	>	endif
1206	>	else
1207	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1208	>	skip_it = .true.
1209	>	return
1210	>	endif
1211	>	endif
1212	>	#endif
1213	>
1214	>	!! the rest of these situations can happen in all simulations:
1215	>	do i = 1, nExcludes_global
1216	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1217	>	(excludesGlobal(i) == unique_id_2)) then
1218	>	skip_it = .true.
1219	>	return
1220	>	endif
1221	>	enddo
1222	>
1223	>	do i = 1, nSkipsForAtom(atom1)
1224	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1225	>	skip_it = .true.
1226	>	return
1227	>	endif
1228	>	end do
1229	>
1230	>	return
1231	>	end function skipThisPair
1232	>
1233	>	function FF_UsesDirectionalAtoms() result(doesit)
1234	>	logical :: doesit
1235	>	doesit = FF_uses_DirectionalAtoms
1236	>	end function FF_UsesDirectionalAtoms
1237	>
1238	>	function FF_RequiresPrepairCalc() result(doesit)
1239	>	logical :: doesit
1240	>	doesit = FF_uses_EAM
1241	>	end function FF_RequiresPrepairCalc
1242	>
1243	>	function FF_RequiresPostpairCalc() result(doesit)
1244	>	logical :: doesit
1245	>	doesit = FF_uses_RF
1246	>	end function FF_RequiresPostpairCalc
1247	>
1248		#ifdef PROFILE
1249	<	function getforcetime() result(totalforcetime)
1250	<	real(kind=dp) :: totalforcetime
1251	<	totalforcetime = forcetime
1252	<	end function getforcetime
1249	>	function getforcetime() result(totalforcetime)
1250	>	real(kind=dp) :: totalforcetime
1251	>	totalforcetime = forcetime
1252	>	end function getforcetime
1253		#endif
1201	–
1202	–	!! This cleans componets of force arrays belonging only to fortran
1254
1255	<	subroutine add_stress_tensor(dpair, fpair)
1205	<
1206	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1207	<
1208	<	! because the d vector is the rj - ri vector, and
1209	<	! because fx, fy, fz are the force on atom i, we need a
1210	<	! negative sign here:
1211	<
1212	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1213	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1214	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1215	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1216	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1217	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1218	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1219	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1220	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1221	<
1222	<	virial_Temp = virial_Temp + &
1223	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1224	<
1225	<	end subroutine add_stress_tensor
1226	<
1227	<	end module doForces
1255	>	!! This cleans componets of force arrays belonging only to fortran
1256
1257	<	!! Interfaces for C programs to module....
1257	>	subroutine add_stress_tensor(dpair, fpair)
1258
1259	<	subroutine initFortranFF(use_RF_c, thisStat)
1232	<	use doForces, ONLY: init_FF
1233	<	logical, intent(in) :: use_RF_c
1259	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1260
1261	<	integer, intent(out) :: thisStat
1262	<	call init_FF(use_RF_c, thisStat)
1261	>	! because the d vector is the rj - ri vector, and
1262	>	! because fx, fy, fz are the force on atom i, we need a
1263	>	! negative sign here:
1264
1265	<	end subroutine initFortranFF
1265	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1266	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1267	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1268	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1269	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1270	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1271	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1272	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1273	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1274
1275	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1276	<	do_pot_c, do_stress_c, error)
1242	<
1243	<	use definitions, ONLY: dp
1244	<	use simulation
1245	<	use doForces, ONLY: do_force_loop
1246	<	!! Position array provided by C, dimensioned by getNlocal
1247	<	real ( kind = dp ), dimension(3, nLocal) :: q
1248	<	!! molecular center-of-mass position array
1249	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1250	<	!! Rotation Matrix for each long range particle in simulation.
1251	<	real( kind = dp), dimension(9, nLocal) :: A
1252	<	!! Unit vectors for dipoles (lab frame)
1253	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1254	<	!! Force array provided by C, dimensioned by getNlocal
1255	<	real ( kind = dp ), dimension(3,nLocal) :: f
1256	<	!! Torsion array provided by C, dimensioned by getNlocal
1257	<	real( kind = dp ), dimension(3,nLocal) :: t
1275	>	virial_Temp = virial_Temp + &
1276	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1277
1278	<	!! Stress Tensor
1279	<	real( kind = dp), dimension(9) :: tau
1280	<	real ( kind = dp ) :: pot
1262	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1263	<	integer :: error
1264	<
1265	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1266	<	do_pot_c, do_stress_c, error)
1267	<
1268	<	end subroutine doForceloop
1278	>	end subroutine add_stress_tensor
1279	>
1280	>	end module doForces

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