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 1.39 2005-09-07 22:08:39 gezelter Exp $, $Date: 2005-09-07 22:08:39 $, $Name: not supported by cvs2svn $, $Revision: 1.39 $ |
49 |
|
50 |
|
51 |
module doForces |
52 |
use force_globals |
53 |
use simulation |
54 |
use definitions |
55 |
use atype_module |
56 |
use switcheroo |
57 |
use neighborLists |
58 |
use lj |
59 |
use sticky |
60 |
use electrostatic_module |
61 |
use reaction_field |
62 |
use gb_pair |
63 |
use shapes |
64 |
use vector_class |
65 |
use eam |
66 |
use status |
67 |
#ifdef IS_MPI |
68 |
use mpiSimulation |
69 |
#endif |
70 |
|
71 |
implicit none |
72 |
PRIVATE |
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 |
|
83 |
logical, save :: haveNeighborList = .false. |
84 |
logical, save :: haveSIMvariables = .false. |
85 |
logical, save :: haveSaneForceField = .false. |
86 |
logical, save :: haveInteractionHash = .false. |
87 |
logical, save :: haveGtypeCutoffMap = .false. |
88 |
logical, save :: haveRlist = .false. |
89 |
|
90 |
logical, save :: FF_uses_DirectionalAtoms |
91 |
logical, save :: FF_uses_Dipoles |
92 |
logical, save :: FF_uses_GayBerne |
93 |
logical, save :: FF_uses_EAM |
94 |
logical, save :: FF_uses_RF |
95 |
|
96 |
logical, save :: SIM_uses_DirectionalAtoms |
97 |
logical, save :: SIM_uses_EAM |
98 |
logical, save :: SIM_uses_RF |
99 |
logical, save :: SIM_requires_postpair_calc |
100 |
logical, save :: SIM_requires_prepair_calc |
101 |
logical, save :: SIM_uses_PBC |
102 |
|
103 |
integer, save :: corrMethod |
104 |
|
105 |
public :: init_FF |
106 |
public :: setDefaultCutoffs |
107 |
public :: do_force_loop |
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 |
118 |
real, save :: forceTime = 0 |
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 :: groupMaxCutoff |
128 |
integer, dimension(:), allocatable :: groupToGtype |
129 |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
130 |
type ::gtypeCutoffs |
131 |
real(kind=dp) :: rcut |
132 |
real(kind=dp) :: rcutsq |
133 |
real(kind=dp) :: rlistsq |
134 |
end type gtypeCutoffs |
135 |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
136 |
|
137 |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
138 |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
139 |
|
140 |
contains |
141 |
|
142 |
subroutine createInteractionHash(status) |
143 |
integer :: nAtypes |
144 |
integer, intent(out) :: status |
145 |
integer :: i |
146 |
integer :: j |
147 |
integer :: iHash |
148 |
!! Test Types |
149 |
logical :: i_is_LJ |
150 |
logical :: i_is_Elect |
151 |
logical :: i_is_Sticky |
152 |
logical :: i_is_StickyP |
153 |
logical :: i_is_GB |
154 |
logical :: i_is_EAM |
155 |
logical :: i_is_Shape |
156 |
logical :: j_is_LJ |
157 |
logical :: j_is_Elect |
158 |
logical :: j_is_Sticky |
159 |
logical :: j_is_StickyP |
160 |
logical :: j_is_GB |
161 |
logical :: j_is_EAM |
162 |
logical :: j_is_Shape |
163 |
real(kind=dp) :: myRcut |
164 |
|
165 |
status = 0 |
166 |
|
167 |
if (.not. associated(atypes)) then |
168 |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
169 |
status = -1 |
170 |
return |
171 |
endif |
172 |
|
173 |
nAtypes = getSize(atypes) |
174 |
|
175 |
if (nAtypes == 0) then |
176 |
status = -1 |
177 |
return |
178 |
end if |
179 |
|
180 |
if (.not. allocated(InteractionHash)) then |
181 |
allocate(InteractionHash(nAtypes,nAtypes)) |
182 |
endif |
183 |
|
184 |
if (.not. allocated(atypeMaxCutoff)) then |
185 |
allocate(atypeMaxCutoff(nAtypes)) |
186 |
endif |
187 |
|
188 |
do i = 1, nAtypes |
189 |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
190 |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
191 |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
192 |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
193 |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
194 |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
195 |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
196 |
|
197 |
do j = i, nAtypes |
198 |
|
199 |
iHash = 0 |
200 |
myRcut = 0.0_dp |
201 |
|
202 |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
203 |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
204 |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
205 |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
206 |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
207 |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
208 |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
209 |
|
210 |
if (i_is_LJ .and. j_is_LJ) then |
211 |
iHash = ior(iHash, LJ_PAIR) |
212 |
endif |
213 |
|
214 |
if (i_is_Elect .and. j_is_Elect) then |
215 |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
216 |
endif |
217 |
|
218 |
if (i_is_Sticky .and. j_is_Sticky) then |
219 |
iHash = ior(iHash, STICKY_PAIR) |
220 |
endif |
221 |
|
222 |
if (i_is_StickyP .and. j_is_StickyP) then |
223 |
iHash = ior(iHash, STICKYPOWER_PAIR) |
224 |
endif |
225 |
|
226 |
if (i_is_EAM .and. j_is_EAM) then |
227 |
iHash = ior(iHash, EAM_PAIR) |
228 |
endif |
229 |
|
230 |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
231 |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
232 |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
233 |
|
234 |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
235 |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
236 |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
237 |
|
238 |
|
239 |
InteractionHash(i,j) = iHash |
240 |
InteractionHash(j,i) = iHash |
241 |
|
242 |
end do |
243 |
|
244 |
end do |
245 |
|
246 |
haveInteractionHash = .true. |
247 |
end subroutine createInteractionHash |
248 |
|
249 |
subroutine createGtypeCutoffMap(stat) |
250 |
|
251 |
integer, intent(out), optional :: stat |
252 |
logical :: i_is_LJ |
253 |
logical :: i_is_Elect |
254 |
logical :: i_is_Sticky |
255 |
logical :: i_is_StickyP |
256 |
logical :: i_is_GB |
257 |
logical :: i_is_EAM |
258 |
logical :: i_is_Shape |
259 |
logical :: GtypeFound |
260 |
|
261 |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
262 |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
263 |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
264 |
real(kind=dp) :: biggestAtypeCutoff |
265 |
|
266 |
stat = 0 |
267 |
if (.not. haveInteractionHash) then |
268 |
call createInteractionHash(myStatus) |
269 |
if (myStatus .ne. 0) then |
270 |
write(default_error, *) 'createInteractionHash failed in doForces!' |
271 |
stat = -1 |
272 |
return |
273 |
endif |
274 |
endif |
275 |
|
276 |
nAtypes = getSize(atypes) |
277 |
|
278 |
do i = 1, nAtypes |
279 |
if (SimHasAtype(i)) then |
280 |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
281 |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
282 |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
283 |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
284 |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
285 |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
286 |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
287 |
|
288 |
atypeMaxCutoff(i) = 0.0_dp |
289 |
if (i_is_LJ) then |
290 |
thisRcut = getSigma(i) * 2.5_dp |
291 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
292 |
endif |
293 |
if (i_is_Elect) then |
294 |
thisRcut = defaultRcut |
295 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
296 |
endif |
297 |
if (i_is_Sticky) then |
298 |
thisRcut = getStickyCut(i) |
299 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
300 |
endif |
301 |
if (i_is_StickyP) then |
302 |
thisRcut = getStickyPowerCut(i) |
303 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
304 |
endif |
305 |
if (i_is_GB) then |
306 |
thisRcut = getGayBerneCut(i) |
307 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
308 |
endif |
309 |
if (i_is_EAM) then |
310 |
thisRcut = getEAMCut(i) |
311 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
312 |
endif |
313 |
if (i_is_Shape) then |
314 |
thisRcut = getShapeCut(i) |
315 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
316 |
endif |
317 |
|
318 |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
319 |
biggestAtypeCutoff = atypeMaxCutoff(i) |
320 |
endif |
321 |
endif |
322 |
enddo |
323 |
|
324 |
nGroupTypes = 0 |
325 |
|
326 |
istart = 1 |
327 |
#ifdef IS_MPI |
328 |
iend = nGroupsInRow |
329 |
#else |
330 |
iend = nGroups |
331 |
#endif |
332 |
|
333 |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
334 |
if(.not.allocated(groupToGtype)) then |
335 |
allocate(groupToGtype(iend)) |
336 |
allocate(groupMaxCutoff(iend)) |
337 |
allocate(gtypeMaxCutoff(iend)) |
338 |
endif |
339 |
!! first we do a single loop over the cutoff groups to find the |
340 |
!! largest cutoff for any atypes present in this group. We also |
341 |
!! create gtypes at this point. |
342 |
|
343 |
tol = 1.0d-6 |
344 |
|
345 |
do i = istart, iend |
346 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
347 |
groupMaxCutoff(i) = 0.0_dp |
348 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
349 |
atom1 = groupListRow(ia) |
350 |
#ifdef IS_MPI |
351 |
me_i = atid_row(atom1) |
352 |
#else |
353 |
me_i = atid(atom1) |
354 |
#endif |
355 |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
356 |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
357 |
endif |
358 |
enddo |
359 |
|
360 |
if (nGroupTypes.eq.0) then |
361 |
nGroupTypes = nGroupTypes + 1 |
362 |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
363 |
groupToGtype(i) = nGroupTypes |
364 |
else |
365 |
GtypeFound = .false. |
366 |
do g = 1, nGroupTypes |
367 |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
368 |
groupToGtype(i) = g |
369 |
GtypeFound = .true. |
370 |
endif |
371 |
enddo |
372 |
if (.not.GtypeFound) then |
373 |
nGroupTypes = nGroupTypes + 1 |
374 |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
375 |
groupToGtype(i) = nGroupTypes |
376 |
endif |
377 |
endif |
378 |
enddo |
379 |
|
380 |
!! allocate the gtypeCutoffMap here. |
381 |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
382 |
!! then we do a double loop over all the group TYPES to find the cutoff |
383 |
!! map between groups of two types |
384 |
|
385 |
do i = 1, nGroupTypes |
386 |
do j = 1, nGroupTypes |
387 |
|
388 |
select case(cutoffPolicy) |
389 |
case(TRADITIONAL_CUTOFF_POLICY) |
390 |
thisRcut = maxval(gtypeMaxCutoff) |
391 |
case(MIX_CUTOFF_POLICY) |
392 |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
393 |
case(MAX_CUTOFF_POLICY) |
394 |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
395 |
case default |
396 |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
397 |
return |
398 |
end select |
399 |
gtypeCutoffMap(i,j)%rcut = thisRcut |
400 |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
401 |
skin = defaultRlist - defaultRcut |
402 |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
403 |
|
404 |
enddo |
405 |
enddo |
406 |
|
407 |
haveGtypeCutoffMap = .true. |
408 |
|
409 |
end subroutine createGtypeCutoffMap |
410 |
|
411 |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
412 |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
413 |
integer, intent(in) :: cutPolicy |
414 |
|
415 |
defaultRcut = defRcut |
416 |
defaultRsw = defRsw |
417 |
defaultRlist = defRlist |
418 |
cutoffPolicy = cutPolicy |
419 |
end subroutine setDefaultCutoffs |
420 |
|
421 |
subroutine setCutoffPolicy(cutPolicy) |
422 |
|
423 |
integer, intent(in) :: cutPolicy |
424 |
cutoffPolicy = cutPolicy |
425 |
call createGtypeCutoffMap() |
426 |
|
427 |
end subroutine setCutoffPolicy |
428 |
|
429 |
|
430 |
subroutine setSimVariables() |
431 |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
432 |
SIM_uses_EAM = SimUsesEAM() |
433 |
SIM_uses_RF = SimUsesRF() |
434 |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
435 |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
436 |
SIM_uses_PBC = SimUsesPBC() |
437 |
|
438 |
haveSIMvariables = .true. |
439 |
|
440 |
return |
441 |
end subroutine setSimVariables |
442 |
|
443 |
subroutine doReadyCheck(error) |
444 |
integer, intent(out) :: error |
445 |
|
446 |
integer :: myStatus |
447 |
|
448 |
error = 0 |
449 |
|
450 |
if (.not. haveInteractionHash) then |
451 |
myStatus = 0 |
452 |
call createInteractionHash(myStatus) |
453 |
if (myStatus .ne. 0) then |
454 |
write(default_error, *) 'createInteractionHash failed in doForces!' |
455 |
error = -1 |
456 |
return |
457 |
endif |
458 |
endif |
459 |
|
460 |
if (.not. haveGtypeCutoffMap) then |
461 |
myStatus = 0 |
462 |
call createGtypeCutoffMap(myStatus) |
463 |
if (myStatus .ne. 0) then |
464 |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
465 |
error = -1 |
466 |
return |
467 |
endif |
468 |
endif |
469 |
|
470 |
if (.not. haveSIMvariables) then |
471 |
call setSimVariables() |
472 |
endif |
473 |
|
474 |
! if (.not. haveRlist) then |
475 |
! write(default_error, *) 'rList has not been set in doForces!' |
476 |
! error = -1 |
477 |
! return |
478 |
! endif |
479 |
|
480 |
if (.not. haveNeighborList) then |
481 |
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
482 |
error = -1 |
483 |
return |
484 |
end if |
485 |
|
486 |
if (.not. haveSaneForceField) then |
487 |
write(default_error, *) 'Force Field is not sane in doForces!' |
488 |
error = -1 |
489 |
return |
490 |
end if |
491 |
|
492 |
#ifdef IS_MPI |
493 |
if (.not. isMPISimSet()) then |
494 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
495 |
error = -1 |
496 |
return |
497 |
endif |
498 |
#endif |
499 |
return |
500 |
end subroutine doReadyCheck |
501 |
|
502 |
|
503 |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
504 |
|
505 |
logical, intent(in) :: use_RF |
506 |
logical, intent(in) :: use_UW |
507 |
logical, intent(in) :: use_DW |
508 |
integer, intent(out) :: thisStat |
509 |
integer :: my_status, nMatches |
510 |
integer :: corrMethod |
511 |
integer, pointer :: MatchList(:) => null() |
512 |
real(kind=dp) :: rcut, rrf, rt, dielect |
513 |
|
514 |
!! assume things are copacetic, unless they aren't |
515 |
thisStat = 0 |
516 |
|
517 |
!! Fortran's version of a cast: |
518 |
FF_uses_RF = use_RF |
519 |
|
520 |
!! set the electrostatic correction method |
521 |
if (use_UW) then |
522 |
corrMethod = 1 |
523 |
elseif (use_DW) then |
524 |
corrMethod = 2 |
525 |
else |
526 |
corrMethod = 0 |
527 |
endif |
528 |
|
529 |
!! init_FF is called *after* all of the atom types have been |
530 |
!! defined in atype_module using the new_atype subroutine. |
531 |
!! |
532 |
!! this will scan through the known atypes and figure out what |
533 |
!! interactions are used by the force field. |
534 |
|
535 |
FF_uses_DirectionalAtoms = .false. |
536 |
FF_uses_Dipoles = .false. |
537 |
FF_uses_GayBerne = .false. |
538 |
FF_uses_EAM = .false. |
539 |
|
540 |
call getMatchingElementList(atypes, "is_Directional", .true., & |
541 |
nMatches, MatchList) |
542 |
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
543 |
|
544 |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
545 |
nMatches, MatchList) |
546 |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
547 |
|
548 |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
549 |
nMatches, MatchList) |
550 |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
551 |
|
552 |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
553 |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
554 |
|
555 |
|
556 |
haveSaneForceField = .true. |
557 |
|
558 |
!! check to make sure the FF_uses_RF setting makes sense |
559 |
|
560 |
if (FF_uses_Dipoles) then |
561 |
if (FF_uses_RF) then |
562 |
dielect = getDielect() |
563 |
call initialize_rf(dielect) |
564 |
endif |
565 |
else |
566 |
if (FF_uses_RF) then |
567 |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
568 |
thisStat = -1 |
569 |
haveSaneForceField = .false. |
570 |
return |
571 |
endif |
572 |
endif |
573 |
|
574 |
if (FF_uses_EAM) then |
575 |
call init_EAM_FF(my_status) |
576 |
if (my_status /= 0) then |
577 |
write(default_error, *) "init_EAM_FF returned a bad status" |
578 |
thisStat = -1 |
579 |
haveSaneForceField = .false. |
580 |
return |
581 |
end if |
582 |
endif |
583 |
|
584 |
if (FF_uses_GayBerne) then |
585 |
call check_gb_pair_FF(my_status) |
586 |
if (my_status .ne. 0) then |
587 |
thisStat = -1 |
588 |
haveSaneForceField = .false. |
589 |
return |
590 |
endif |
591 |
endif |
592 |
|
593 |
if (.not. haveNeighborList) then |
594 |
!! Create neighbor lists |
595 |
call expandNeighborList(nLocal, my_status) |
596 |
if (my_Status /= 0) then |
597 |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
598 |
thisStat = -1 |
599 |
return |
600 |
endif |
601 |
haveNeighborList = .true. |
602 |
endif |
603 |
|
604 |
end subroutine init_FF |
605 |
|
606 |
|
607 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
608 |
!-------------------------------------------------------------> |
609 |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
610 |
do_pot_c, do_stress_c, error) |
611 |
!! Position array provided by C, dimensioned by getNlocal |
612 |
real ( kind = dp ), dimension(3, nLocal) :: q |
613 |
!! molecular center-of-mass position array |
614 |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
615 |
!! Rotation Matrix for each long range particle in simulation. |
616 |
real( kind = dp), dimension(9, nLocal) :: A |
617 |
!! Unit vectors for dipoles (lab frame) |
618 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
619 |
!! Force array provided by C, dimensioned by getNlocal |
620 |
real ( kind = dp ), dimension(3,nLocal) :: f |
621 |
!! Torsion array provided by C, dimensioned by getNlocal |
622 |
real( kind = dp ), dimension(3,nLocal) :: t |
623 |
|
624 |
!! Stress Tensor |
625 |
real( kind = dp), dimension(9) :: tau |
626 |
real ( kind = dp ) :: pot |
627 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
628 |
logical :: do_pot |
629 |
logical :: do_stress |
630 |
logical :: in_switching_region |
631 |
#ifdef IS_MPI |
632 |
real( kind = DP ) :: pot_local |
633 |
integer :: nAtomsInRow |
634 |
integer :: nAtomsInCol |
635 |
integer :: nprocs |
636 |
integer :: nGroupsInRow |
637 |
integer :: nGroupsInCol |
638 |
#endif |
639 |
integer :: natoms |
640 |
logical :: update_nlist |
641 |
integer :: i, j, jstart, jend, jnab |
642 |
integer :: istart, iend |
643 |
integer :: ia, jb, atom1, atom2 |
644 |
integer :: nlist |
645 |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
646 |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
647 |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
648 |
real(kind=dp) :: rfpot, mu_i, virial |
649 |
integer :: me_i, me_j, n_in_i, n_in_j |
650 |
logical :: is_dp_i |
651 |
integer :: neighborListSize |
652 |
integer :: listerror, error |
653 |
integer :: localError |
654 |
integer :: propPack_i, propPack_j |
655 |
integer :: loopStart, loopEnd, loop |
656 |
integer :: iHash |
657 |
real(kind=dp) :: listSkin = 1.0 |
658 |
|
659 |
!! initialize local variables |
660 |
|
661 |
#ifdef IS_MPI |
662 |
pot_local = 0.0_dp |
663 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
664 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
665 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
666 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
667 |
#else |
668 |
natoms = nlocal |
669 |
#endif |
670 |
|
671 |
call doReadyCheck(localError) |
672 |
if ( localError .ne. 0 ) then |
673 |
call handleError("do_force_loop", "Not Initialized") |
674 |
error = -1 |
675 |
return |
676 |
end if |
677 |
call zero_work_arrays() |
678 |
|
679 |
do_pot = do_pot_c |
680 |
do_stress = do_stress_c |
681 |
|
682 |
! Gather all information needed by all force loops: |
683 |
|
684 |
#ifdef IS_MPI |
685 |
|
686 |
call gather(q, q_Row, plan_atom_row_3d) |
687 |
call gather(q, q_Col, plan_atom_col_3d) |
688 |
|
689 |
call gather(q_group, q_group_Row, plan_group_row_3d) |
690 |
call gather(q_group, q_group_Col, plan_group_col_3d) |
691 |
|
692 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
693 |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
694 |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
695 |
|
696 |
call gather(A, A_Row, plan_atom_row_rotation) |
697 |
call gather(A, A_Col, plan_atom_col_rotation) |
698 |
endif |
699 |
|
700 |
#endif |
701 |
|
702 |
!! Begin force loop timing: |
703 |
#ifdef PROFILE |
704 |
call cpu_time(forceTimeInitial) |
705 |
nloops = nloops + 1 |
706 |
#endif |
707 |
|
708 |
loopEnd = PAIR_LOOP |
709 |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
710 |
loopStart = PREPAIR_LOOP |
711 |
else |
712 |
loopStart = PAIR_LOOP |
713 |
endif |
714 |
|
715 |
do loop = loopStart, loopEnd |
716 |
|
717 |
! See if we need to update neighbor lists |
718 |
! (but only on the first time through): |
719 |
if (loop .eq. loopStart) then |
720 |
#ifdef IS_MPI |
721 |
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
722 |
update_nlist) |
723 |
#else |
724 |
call checkNeighborList(nGroups, q_group, listSkin, & |
725 |
update_nlist) |
726 |
#endif |
727 |
endif |
728 |
|
729 |
if (update_nlist) then |
730 |
!! save current configuration and construct neighbor list |
731 |
#ifdef IS_MPI |
732 |
call saveNeighborList(nGroupsInRow, q_group_row) |
733 |
#else |
734 |
call saveNeighborList(nGroups, q_group) |
735 |
#endif |
736 |
neighborListSize = size(list) |
737 |
nlist = 0 |
738 |
endif |
739 |
|
740 |
istart = 1 |
741 |
#ifdef IS_MPI |
742 |
iend = nGroupsInRow |
743 |
#else |
744 |
iend = nGroups - 1 |
745 |
#endif |
746 |
outer: do i = istart, iend |
747 |
|
748 |
if (update_nlist) point(i) = nlist + 1 |
749 |
|
750 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
751 |
|
752 |
if (update_nlist) then |
753 |
#ifdef IS_MPI |
754 |
jstart = 1 |
755 |
jend = nGroupsInCol |
756 |
#else |
757 |
jstart = i+1 |
758 |
jend = nGroups |
759 |
#endif |
760 |
else |
761 |
jstart = point(i) |
762 |
jend = point(i+1) - 1 |
763 |
! make sure group i has neighbors |
764 |
if (jstart .gt. jend) cycle outer |
765 |
endif |
766 |
|
767 |
do jnab = jstart, jend |
768 |
if (update_nlist) then |
769 |
j = jnab |
770 |
else |
771 |
j = list(jnab) |
772 |
endif |
773 |
|
774 |
#ifdef IS_MPI |
775 |
me_j = atid_col(j) |
776 |
call get_interatomic_vector(q_group_Row(:,i), & |
777 |
q_group_Col(:,j), d_grp, rgrpsq) |
778 |
#else |
779 |
me_j = atid(j) |
780 |
call get_interatomic_vector(q_group(:,i), & |
781 |
q_group(:,j), d_grp, rgrpsq) |
782 |
#endif |
783 |
|
784 |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
785 |
if (update_nlist) then |
786 |
nlist = nlist + 1 |
787 |
|
788 |
if (nlist > neighborListSize) then |
789 |
#ifdef IS_MPI |
790 |
call expandNeighborList(nGroupsInRow, listerror) |
791 |
#else |
792 |
call expandNeighborList(nGroups, listerror) |
793 |
#endif |
794 |
if (listerror /= 0) then |
795 |
error = -1 |
796 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
797 |
return |
798 |
end if |
799 |
neighborListSize = size(list) |
800 |
endif |
801 |
|
802 |
list(nlist) = j |
803 |
endif |
804 |
|
805 |
if (loop .eq. PAIR_LOOP) then |
806 |
vij = 0.0d0 |
807 |
fij(1:3) = 0.0d0 |
808 |
endif |
809 |
|
810 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
811 |
in_switching_region) |
812 |
|
813 |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
814 |
|
815 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
816 |
|
817 |
atom1 = groupListRow(ia) |
818 |
|
819 |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
820 |
|
821 |
atom2 = groupListCol(jb) |
822 |
|
823 |
if (skipThisPair(atom1, atom2)) cycle inner |
824 |
|
825 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
826 |
d_atm(1:3) = d_grp(1:3) |
827 |
ratmsq = rgrpsq |
828 |
else |
829 |
#ifdef IS_MPI |
830 |
call get_interatomic_vector(q_Row(:,atom1), & |
831 |
q_Col(:,atom2), d_atm, ratmsq) |
832 |
#else |
833 |
call get_interatomic_vector(q(:,atom1), & |
834 |
q(:,atom2), d_atm, ratmsq) |
835 |
#endif |
836 |
endif |
837 |
|
838 |
if (loop .eq. PREPAIR_LOOP) then |
839 |
#ifdef IS_MPI |
840 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
841 |
rgrpsq, d_grp, do_pot, do_stress, & |
842 |
eFrame, A, f, t, pot_local) |
843 |
#else |
844 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
845 |
rgrpsq, d_grp, do_pot, do_stress, & |
846 |
eFrame, A, f, t, pot) |
847 |
#endif |
848 |
else |
849 |
#ifdef IS_MPI |
850 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
851 |
do_pot, & |
852 |
eFrame, A, f, t, pot_local, vpair, fpair) |
853 |
#else |
854 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
855 |
do_pot, & |
856 |
eFrame, A, f, t, pot, vpair, fpair) |
857 |
#endif |
858 |
|
859 |
vij = vij + vpair |
860 |
fij(1:3) = fij(1:3) + fpair(1:3) |
861 |
endif |
862 |
enddo inner |
863 |
enddo |
864 |
|
865 |
if (loop .eq. PAIR_LOOP) then |
866 |
if (in_switching_region) then |
867 |
swderiv = vij*dswdr/rgrp |
868 |
fij(1) = fij(1) + swderiv*d_grp(1) |
869 |
fij(2) = fij(2) + swderiv*d_grp(2) |
870 |
fij(3) = fij(3) + swderiv*d_grp(3) |
871 |
|
872 |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
873 |
atom1=groupListRow(ia) |
874 |
mf = mfactRow(atom1) |
875 |
#ifdef IS_MPI |
876 |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
877 |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
878 |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
879 |
#else |
880 |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
881 |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
882 |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
883 |
#endif |
884 |
enddo |
885 |
|
886 |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
887 |
atom2=groupListCol(jb) |
888 |
mf = mfactCol(atom2) |
889 |
#ifdef IS_MPI |
890 |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
891 |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
892 |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
893 |
#else |
894 |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
895 |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
896 |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
897 |
#endif |
898 |
enddo |
899 |
endif |
900 |
|
901 |
if (do_stress) call add_stress_tensor(d_grp, fij) |
902 |
endif |
903 |
end if |
904 |
enddo |
905 |
enddo outer |
906 |
|
907 |
if (update_nlist) then |
908 |
#ifdef IS_MPI |
909 |
point(nGroupsInRow + 1) = nlist + 1 |
910 |
#else |
911 |
point(nGroups) = nlist + 1 |
912 |
#endif |
913 |
if (loop .eq. PREPAIR_LOOP) then |
914 |
! we just did the neighbor list update on the first |
915 |
! pass, so we don't need to do it |
916 |
! again on the second pass |
917 |
update_nlist = .false. |
918 |
endif |
919 |
endif |
920 |
|
921 |
if (loop .eq. PREPAIR_LOOP) then |
922 |
call do_preforce(nlocal, pot) |
923 |
endif |
924 |
|
925 |
enddo |
926 |
|
927 |
!! Do timing |
928 |
#ifdef PROFILE |
929 |
call cpu_time(forceTimeFinal) |
930 |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
931 |
#endif |
932 |
|
933 |
#ifdef IS_MPI |
934 |
!!distribute forces |
935 |
|
936 |
f_temp = 0.0_dp |
937 |
call scatter(f_Row,f_temp,plan_atom_row_3d) |
938 |
do i = 1,nlocal |
939 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
940 |
end do |
941 |
|
942 |
f_temp = 0.0_dp |
943 |
call scatter(f_Col,f_temp,plan_atom_col_3d) |
944 |
do i = 1,nlocal |
945 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
946 |
end do |
947 |
|
948 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
949 |
t_temp = 0.0_dp |
950 |
call scatter(t_Row,t_temp,plan_atom_row_3d) |
951 |
do i = 1,nlocal |
952 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
953 |
end do |
954 |
t_temp = 0.0_dp |
955 |
call scatter(t_Col,t_temp,plan_atom_col_3d) |
956 |
|
957 |
do i = 1,nlocal |
958 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
959 |
end do |
960 |
endif |
961 |
|
962 |
if (do_pot) then |
963 |
! scatter/gather pot_row into the members of my column |
964 |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
965 |
|
966 |
! scatter/gather pot_local into all other procs |
967 |
! add resultant to get total pot |
968 |
do i = 1, nlocal |
969 |
pot_local = pot_local + pot_Temp(i) |
970 |
enddo |
971 |
|
972 |
pot_Temp = 0.0_DP |
973 |
|
974 |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
975 |
do i = 1, nlocal |
976 |
pot_local = pot_local + pot_Temp(i) |
977 |
enddo |
978 |
|
979 |
endif |
980 |
#endif |
981 |
|
982 |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
983 |
|
984 |
if (FF_uses_RF .and. SIM_uses_RF) then |
985 |
|
986 |
#ifdef IS_MPI |
987 |
call scatter(rf_Row,rf,plan_atom_row_3d) |
988 |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
989 |
do i = 1,nlocal |
990 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
991 |
end do |
992 |
#endif |
993 |
|
994 |
do i = 1, nLocal |
995 |
|
996 |
rfpot = 0.0_DP |
997 |
#ifdef IS_MPI |
998 |
me_i = atid_row(i) |
999 |
#else |
1000 |
me_i = atid(i) |
1001 |
#endif |
1002 |
iHash = InteractionHash(me_i,me_j) |
1003 |
|
1004 |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1005 |
|
1006 |
mu_i = getDipoleMoment(me_i) |
1007 |
|
1008 |
!! The reaction field needs to include a self contribution |
1009 |
!! to the field: |
1010 |
call accumulate_self_rf(i, mu_i, eFrame) |
1011 |
!! Get the reaction field contribution to the |
1012 |
!! potential and torques: |
1013 |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1014 |
#ifdef IS_MPI |
1015 |
pot_local = pot_local + rfpot |
1016 |
#else |
1017 |
pot = pot + rfpot |
1018 |
|
1019 |
#endif |
1020 |
endif |
1021 |
enddo |
1022 |
endif |
1023 |
endif |
1024 |
|
1025 |
|
1026 |
#ifdef IS_MPI |
1027 |
|
1028 |
if (do_pot) then |
1029 |
pot = pot + pot_local |
1030 |
!! we assume the c code will do the allreduce to get the total potential |
1031 |
!! we could do it right here if we needed to... |
1032 |
endif |
1033 |
|
1034 |
if (do_stress) then |
1035 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1036 |
mpi_comm_world,mpi_err) |
1037 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1038 |
mpi_comm_world,mpi_err) |
1039 |
endif |
1040 |
|
1041 |
#else |
1042 |
|
1043 |
if (do_stress) then |
1044 |
tau = tau_Temp |
1045 |
virial = virial_Temp |
1046 |
endif |
1047 |
|
1048 |
#endif |
1049 |
|
1050 |
end subroutine do_force_loop |
1051 |
|
1052 |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1053 |
eFrame, A, f, t, pot, vpair, fpair) |
1054 |
|
1055 |
real( kind = dp ) :: pot, vpair, sw |
1056 |
real( kind = dp ), dimension(3) :: fpair |
1057 |
real( kind = dp ), dimension(nLocal) :: mfact |
1058 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1059 |
real( kind = dp ), dimension(9,nLocal) :: A |
1060 |
real( kind = dp ), dimension(3,nLocal) :: f |
1061 |
real( kind = dp ), dimension(3,nLocal) :: t |
1062 |
|
1063 |
logical, intent(inout) :: do_pot |
1064 |
integer, intent(in) :: i, j |
1065 |
real ( kind = dp ), intent(inout) :: rijsq |
1066 |
real ( kind = dp ) :: r |
1067 |
real ( kind = dp ), intent(inout) :: d(3) |
1068 |
real ( kind = dp ) :: ebalance |
1069 |
integer :: me_i, me_j |
1070 |
|
1071 |
integer :: iHash |
1072 |
|
1073 |
r = sqrt(rijsq) |
1074 |
vpair = 0.0d0 |
1075 |
fpair(1:3) = 0.0d0 |
1076 |
|
1077 |
#ifdef IS_MPI |
1078 |
me_i = atid_row(i) |
1079 |
me_j = atid_col(j) |
1080 |
#else |
1081 |
me_i = atid(i) |
1082 |
me_j = atid(j) |
1083 |
#endif |
1084 |
|
1085 |
iHash = InteractionHash(me_i, me_j) |
1086 |
|
1087 |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1088 |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1089 |
endif |
1090 |
|
1091 |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1092 |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1093 |
pot, eFrame, f, t, do_pot, corrMethod) |
1094 |
|
1095 |
if (FF_uses_RF .and. SIM_uses_RF) then |
1096 |
|
1097 |
! CHECK ME (RF needs to know about all electrostatic types) |
1098 |
call accumulate_rf(i, j, r, eFrame, sw) |
1099 |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
1100 |
endif |
1101 |
|
1102 |
endif |
1103 |
|
1104 |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1105 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1106 |
pot, A, f, t, do_pot) |
1107 |
endif |
1108 |
|
1109 |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1110 |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1111 |
pot, A, f, t, do_pot) |
1112 |
endif |
1113 |
|
1114 |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1115 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1116 |
pot, A, f, t, do_pot) |
1117 |
endif |
1118 |
|
1119 |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1120 |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1121 |
! pot, A, f, t, do_pot) |
1122 |
endif |
1123 |
|
1124 |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1125 |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1126 |
do_pot) |
1127 |
endif |
1128 |
|
1129 |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1130 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1131 |
pot, A, f, t, do_pot) |
1132 |
endif |
1133 |
|
1134 |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1135 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1136 |
pot, A, f, t, do_pot) |
1137 |
endif |
1138 |
|
1139 |
end subroutine do_pair |
1140 |
|
1141 |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1142 |
do_pot, do_stress, eFrame, A, f, t, pot) |
1143 |
|
1144 |
real( kind = dp ) :: pot, sw |
1145 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1146 |
real (kind=dp), dimension(9,nLocal) :: A |
1147 |
real (kind=dp), dimension(3,nLocal) :: f |
1148 |
real (kind=dp), dimension(3,nLocal) :: t |
1149 |
|
1150 |
logical, intent(inout) :: do_pot, do_stress |
1151 |
integer, intent(in) :: i, j |
1152 |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
1153 |
real ( kind = dp ) :: r, rc |
1154 |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1155 |
|
1156 |
integer :: me_i, me_j, iHash |
1157 |
|
1158 |
#ifdef IS_MPI |
1159 |
me_i = atid_row(i) |
1160 |
me_j = atid_col(j) |
1161 |
#else |
1162 |
me_i = atid(i) |
1163 |
me_j = atid(j) |
1164 |
#endif |
1165 |
|
1166 |
iHash = InteractionHash(me_i, me_j) |
1167 |
|
1168 |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1169 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1170 |
endif |
1171 |
|
1172 |
end subroutine do_prepair |
1173 |
|
1174 |
|
1175 |
subroutine do_preforce(nlocal,pot) |
1176 |
integer :: nlocal |
1177 |
real( kind = dp ) :: pot |
1178 |
|
1179 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1180 |
call calc_EAM_preforce_Frho(nlocal,pot) |
1181 |
endif |
1182 |
|
1183 |
|
1184 |
end subroutine do_preforce |
1185 |
|
1186 |
|
1187 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1188 |
|
1189 |
real (kind = dp), dimension(3) :: q_i |
1190 |
real (kind = dp), dimension(3) :: q_j |
1191 |
real ( kind = dp ), intent(out) :: r_sq |
1192 |
real( kind = dp ) :: d(3), scaled(3) |
1193 |
integer i |
1194 |
|
1195 |
d(1:3) = q_j(1:3) - q_i(1:3) |
1196 |
|
1197 |
! Wrap back into periodic box if necessary |
1198 |
if ( SIM_uses_PBC ) then |
1199 |
|
1200 |
if( .not.boxIsOrthorhombic ) then |
1201 |
! calc the scaled coordinates. |
1202 |
|
1203 |
scaled = matmul(HmatInv, d) |
1204 |
|
1205 |
! wrap the scaled coordinates |
1206 |
|
1207 |
scaled = scaled - anint(scaled) |
1208 |
|
1209 |
|
1210 |
! calc the wrapped real coordinates from the wrapped scaled |
1211 |
! coordinates |
1212 |
|
1213 |
d = matmul(Hmat,scaled) |
1214 |
|
1215 |
else |
1216 |
! calc the scaled coordinates. |
1217 |
|
1218 |
do i = 1, 3 |
1219 |
scaled(i) = d(i) * HmatInv(i,i) |
1220 |
|
1221 |
! wrap the scaled coordinates |
1222 |
|
1223 |
scaled(i) = scaled(i) - anint(scaled(i)) |
1224 |
|
1225 |
! calc the wrapped real coordinates from the wrapped scaled |
1226 |
! coordinates |
1227 |
|
1228 |
d(i) = scaled(i)*Hmat(i,i) |
1229 |
enddo |
1230 |
endif |
1231 |
|
1232 |
endif |
1233 |
|
1234 |
r_sq = dot_product(d,d) |
1235 |
|
1236 |
end subroutine get_interatomic_vector |
1237 |
|
1238 |
subroutine zero_work_arrays() |
1239 |
|
1240 |
#ifdef IS_MPI |
1241 |
|
1242 |
q_Row = 0.0_dp |
1243 |
q_Col = 0.0_dp |
1244 |
|
1245 |
q_group_Row = 0.0_dp |
1246 |
q_group_Col = 0.0_dp |
1247 |
|
1248 |
eFrame_Row = 0.0_dp |
1249 |
eFrame_Col = 0.0_dp |
1250 |
|
1251 |
A_Row = 0.0_dp |
1252 |
A_Col = 0.0_dp |
1253 |
|
1254 |
f_Row = 0.0_dp |
1255 |
f_Col = 0.0_dp |
1256 |
f_Temp = 0.0_dp |
1257 |
|
1258 |
t_Row = 0.0_dp |
1259 |
t_Col = 0.0_dp |
1260 |
t_Temp = 0.0_dp |
1261 |
|
1262 |
pot_Row = 0.0_dp |
1263 |
pot_Col = 0.0_dp |
1264 |
pot_Temp = 0.0_dp |
1265 |
|
1266 |
rf_Row = 0.0_dp |
1267 |
rf_Col = 0.0_dp |
1268 |
rf_Temp = 0.0_dp |
1269 |
|
1270 |
#endif |
1271 |
|
1272 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1273 |
call clean_EAM() |
1274 |
endif |
1275 |
|
1276 |
rf = 0.0_dp |
1277 |
tau_Temp = 0.0_dp |
1278 |
virial_Temp = 0.0_dp |
1279 |
end subroutine zero_work_arrays |
1280 |
|
1281 |
function skipThisPair(atom1, atom2) result(skip_it) |
1282 |
integer, intent(in) :: atom1 |
1283 |
integer, intent(in), optional :: atom2 |
1284 |
logical :: skip_it |
1285 |
integer :: unique_id_1, unique_id_2 |
1286 |
integer :: me_i,me_j |
1287 |
integer :: i |
1288 |
|
1289 |
skip_it = .false. |
1290 |
|
1291 |
!! there are a number of reasons to skip a pair or a particle |
1292 |
!! mostly we do this to exclude atoms who are involved in short |
1293 |
!! range interactions (bonds, bends, torsions), but we also need |
1294 |
!! to exclude some overcounted interactions that result from |
1295 |
!! the parallel decomposition |
1296 |
|
1297 |
#ifdef IS_MPI |
1298 |
!! in MPI, we have to look up the unique IDs for each atom |
1299 |
unique_id_1 = AtomRowToGlobal(atom1) |
1300 |
#else |
1301 |
!! in the normal loop, the atom numbers are unique |
1302 |
unique_id_1 = atom1 |
1303 |
#endif |
1304 |
|
1305 |
!! We were called with only one atom, so just check the global exclude |
1306 |
!! list for this atom |
1307 |
if (.not. present(atom2)) then |
1308 |
do i = 1, nExcludes_global |
1309 |
if (excludesGlobal(i) == unique_id_1) then |
1310 |
skip_it = .true. |
1311 |
return |
1312 |
end if |
1313 |
end do |
1314 |
return |
1315 |
end if |
1316 |
|
1317 |
#ifdef IS_MPI |
1318 |
unique_id_2 = AtomColToGlobal(atom2) |
1319 |
#else |
1320 |
unique_id_2 = atom2 |
1321 |
#endif |
1322 |
|
1323 |
#ifdef IS_MPI |
1324 |
!! this situation should only arise in MPI simulations |
1325 |
if (unique_id_1 == unique_id_2) then |
1326 |
skip_it = .true. |
1327 |
return |
1328 |
end if |
1329 |
|
1330 |
!! this prevents us from doing the pair on multiple processors |
1331 |
if (unique_id_1 < unique_id_2) then |
1332 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1333 |
skip_it = .true. |
1334 |
return |
1335 |
endif |
1336 |
else |
1337 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1338 |
skip_it = .true. |
1339 |
return |
1340 |
endif |
1341 |
endif |
1342 |
#endif |
1343 |
|
1344 |
!! the rest of these situations can happen in all simulations: |
1345 |
do i = 1, nExcludes_global |
1346 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1347 |
(excludesGlobal(i) == unique_id_2)) then |
1348 |
skip_it = .true. |
1349 |
return |
1350 |
endif |
1351 |
enddo |
1352 |
|
1353 |
do i = 1, nSkipsForAtom(atom1) |
1354 |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1355 |
skip_it = .true. |
1356 |
return |
1357 |
endif |
1358 |
end do |
1359 |
|
1360 |
return |
1361 |
end function skipThisPair |
1362 |
|
1363 |
function FF_UsesDirectionalAtoms() result(doesit) |
1364 |
logical :: doesit |
1365 |
doesit = FF_uses_DirectionalAtoms |
1366 |
end function FF_UsesDirectionalAtoms |
1367 |
|
1368 |
function FF_RequiresPrepairCalc() result(doesit) |
1369 |
logical :: doesit |
1370 |
doesit = FF_uses_EAM |
1371 |
end function FF_RequiresPrepairCalc |
1372 |
|
1373 |
function FF_RequiresPostpairCalc() result(doesit) |
1374 |
logical :: doesit |
1375 |
doesit = FF_uses_RF |
1376 |
end function FF_RequiresPostpairCalc |
1377 |
|
1378 |
#ifdef PROFILE |
1379 |
function getforcetime() result(totalforcetime) |
1380 |
real(kind=dp) :: totalforcetime |
1381 |
totalforcetime = forcetime |
1382 |
end function getforcetime |
1383 |
#endif |
1384 |
|
1385 |
!! This cleans componets of force arrays belonging only to fortran |
1386 |
|
1387 |
subroutine add_stress_tensor(dpair, fpair) |
1388 |
|
1389 |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1390 |
|
1391 |
! because the d vector is the rj - ri vector, and |
1392 |
! because fx, fy, fz are the force on atom i, we need a |
1393 |
! negative sign here: |
1394 |
|
1395 |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1396 |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1397 |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1398 |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1399 |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1400 |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1401 |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1402 |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1403 |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1404 |
|
1405 |
virial_Temp = virial_Temp + & |
1406 |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1407 |
|
1408 |
end subroutine add_stress_tensor |
1409 |
|
1410 |
end module doForces |