45 |
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46 |
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!! @author Charles F. Vardeman II |
47 |
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!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.28 2005-08-09 22:33:37 gezelter Exp $, $Date: 2005-08-09 22:33:37 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $ |
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> |
!! @version $Id: doForces.F90,v 1.50 2005-10-04 19:32:58 chrisfen Exp $, $Date: 2005-10-04 19:32:58 $, $Name: not supported by cvs2svn $, $Revision: 1.50 $ |
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module doForces |
58 |
|
use lj |
59 |
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use sticky |
60 |
|
use electrostatic_module |
61 |
< |
use reaction_field |
61 |
> |
use reaction_field_module |
62 |
|
use gb_pair |
63 |
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use shapes |
64 |
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use vector_class |
73 |
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|
74 |
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#define __FORTRAN90 |
75 |
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#include "UseTheForce/fSwitchingFunction.h" |
76 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
77 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
78 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
79 |
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|
80 |
+ |
|
81 |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
82 |
|
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
83 |
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|
86 |
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logical, save :: haveSaneForceField = .false. |
87 |
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logical, save :: haveInteractionHash = .false. |
88 |
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logical, save :: haveGtypeCutoffMap = .false. |
89 |
+ |
logical, save :: haveDefaultCutoffs = .false. |
90 |
+ |
logical, save :: haveRlist = .false. |
91 |
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|
92 |
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logical, save :: FF_uses_DirectionalAtoms |
93 |
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logical, save :: FF_uses_Dipoles |
94 |
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logical, save :: FF_uses_GayBerne |
95 |
|
logical, save :: FF_uses_EAM |
91 |
– |
logical, save :: FF_uses_RF |
96 |
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|
97 |
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logical, save :: SIM_uses_DirectionalAtoms |
98 |
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logical, save :: SIM_uses_EAM |
95 |
– |
logical, save :: SIM_uses_RF |
99 |
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logical, save :: SIM_requires_postpair_calc |
100 |
|
logical, save :: SIM_requires_prepair_calc |
101 |
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logical, save :: SIM_uses_PBC |
102 |
|
|
103 |
+ |
integer, save :: electrostaticSummationMethod |
104 |
+ |
|
105 |
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public :: init_FF |
106 |
+ |
public :: setDefaultCutoffs |
107 |
|
public :: do_force_loop |
108 |
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public :: createInteractionHash |
109 |
|
public :: createGtypeCutoffMap |
110 |
+ |
public :: getStickyCut |
111 |
+ |
public :: getStickyPowerCut |
112 |
+ |
public :: getGayBerneCut |
113 |
+ |
public :: getEAMCut |
114 |
+ |
public :: getShapeCut |
115 |
|
|
116 |
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#ifdef PROFILE |
117 |
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public :: getforcetime |
133 |
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real(kind=dp) :: rlistsq |
134 |
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end type gtypeCutoffs |
135 |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
136 |
+ |
|
137 |
+ |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
138 |
+ |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
139 |
+ |
real(kind=dp),save :: listSkin |
140 |
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|
141 |
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contains |
142 |
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|
161 |
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logical :: j_is_GB |
162 |
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logical :: j_is_EAM |
163 |
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logical :: j_is_Shape |
164 |
< |
|
164 |
> |
real(kind=dp) :: myRcut |
165 |
> |
|
166 |
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status = 0 |
167 |
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|
168 |
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if (.not. associated(atypes)) then |
195 |
|
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
196 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
197 |
|
|
182 |
– |
if (i_is_LJ) then |
183 |
– |
thisCut = getDefaultLJCutoff(i) |
184 |
– |
if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
185 |
– |
endif |
186 |
– |
|
187 |
– |
|
188 |
– |
|
198 |
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do j = i, nAtypes |
199 |
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|
200 |
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iHash = 0 |
247 |
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haveInteractionHash = .true. |
248 |
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end subroutine createInteractionHash |
249 |
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|
250 |
< |
subroutine createGtypeCutoffMap(defaultRcut, defaultSkinThickness, stat) |
242 |
< |
|
243 |
< |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
244 |
< |
integer, intent(out) :: stat |
250 |
> |
subroutine createGtypeCutoffMap(stat) |
251 |
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|
252 |
< |
integer :: myStatus, nAtypes |
252 |
> |
integer, intent(out), optional :: stat |
253 |
> |
logical :: i_is_LJ |
254 |
> |
logical :: i_is_Elect |
255 |
> |
logical :: i_is_Sticky |
256 |
> |
logical :: i_is_StickyP |
257 |
> |
logical :: i_is_GB |
258 |
> |
logical :: i_is_EAM |
259 |
> |
logical :: i_is_Shape |
260 |
> |
logical :: GtypeFound |
261 |
|
|
262 |
+ |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
263 |
+ |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
264 |
+ |
integer :: nGroupsInRow |
265 |
+ |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
266 |
+ |
real(kind=dp) :: biggestAtypeCutoff |
267 |
+ |
|
268 |
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stat = 0 |
269 |
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if (.not. haveInteractionHash) then |
270 |
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call createInteractionHash(myStatus) |
274 |
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return |
275 |
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endif |
276 |
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endif |
277 |
< |
|
277 |
> |
#ifdef IS_MPI |
278 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
279 |
> |
#endif |
280 |
|
nAtypes = getSize(atypes) |
281 |
< |
|
281 |
> |
! Set all of the initial cutoffs to zero. |
282 |
> |
atypeMaxCutoff = 0.0_dp |
283 |
|
do i = 1, nAtypes |
284 |
< |
|
285 |
< |
atypeMaxCutoff(i) = |
284 |
> |
if (SimHasAtype(i)) then |
285 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
286 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
287 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
288 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
289 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
290 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
291 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
292 |
> |
|
293 |
> |
|
294 |
> |
if (haveDefaultCutoffs) then |
295 |
> |
atypeMaxCutoff(i) = defaultRcut |
296 |
> |
else |
297 |
> |
if (i_is_LJ) then |
298 |
> |
thisRcut = getSigma(i) * 2.5_dp |
299 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
300 |
> |
endif |
301 |
> |
if (i_is_Elect) then |
302 |
> |
thisRcut = defaultRcut |
303 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
304 |
> |
endif |
305 |
> |
if (i_is_Sticky) then |
306 |
> |
thisRcut = getStickyCut(i) |
307 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
308 |
> |
endif |
309 |
> |
if (i_is_StickyP) then |
310 |
> |
thisRcut = getStickyPowerCut(i) |
311 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
312 |
> |
endif |
313 |
> |
if (i_is_GB) then |
314 |
> |
thisRcut = getGayBerneCut(i) |
315 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
316 |
> |
endif |
317 |
> |
if (i_is_EAM) then |
318 |
> |
thisRcut = getEAMCut(i) |
319 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
320 |
> |
endif |
321 |
> |
if (i_is_Shape) then |
322 |
> |
thisRcut = getShapeCut(i) |
323 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
324 |
> |
endif |
325 |
> |
endif |
326 |
> |
|
327 |
> |
|
328 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
329 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
330 |
> |
endif |
331 |
|
|
332 |
+ |
endif |
333 |
+ |
enddo |
334 |
+ |
|
335 |
+ |
nGroupTypes = 0 |
336 |
|
|
337 |
+ |
istart = 1 |
338 |
+ |
#ifdef IS_MPI |
339 |
+ |
iend = nGroupsInRow |
340 |
+ |
#else |
341 |
+ |
iend = nGroups |
342 |
+ |
#endif |
343 |
+ |
|
344 |
+ |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
345 |
+ |
if(.not.allocated(groupToGtype)) then |
346 |
+ |
allocate(groupToGtype(iend)) |
347 |
+ |
allocate(groupMaxCutoff(iend)) |
348 |
+ |
allocate(gtypeMaxCutoff(iend)) |
349 |
+ |
groupMaxCutoff = 0.0_dp |
350 |
+ |
gtypeMaxCutoff = 0.0_dp |
351 |
+ |
endif |
352 |
+ |
!! first we do a single loop over the cutoff groups to find the |
353 |
+ |
!! largest cutoff for any atypes present in this group. We also |
354 |
+ |
!! create gtypes at this point. |
355 |
+ |
|
356 |
+ |
tol = 1.0d-6 |
357 |
+ |
|
358 |
+ |
do i = istart, iend |
359 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
360 |
+ |
groupMaxCutoff(i) = 0.0_dp |
361 |
+ |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
362 |
+ |
atom1 = groupListRow(ia) |
363 |
+ |
#ifdef IS_MPI |
364 |
+ |
me_i = atid_row(atom1) |
365 |
+ |
#else |
366 |
+ |
me_i = atid(atom1) |
367 |
+ |
#endif |
368 |
+ |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
369 |
+ |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
370 |
+ |
endif |
371 |
+ |
enddo |
372 |
|
|
373 |
+ |
if (nGroupTypes.eq.0) then |
374 |
+ |
nGroupTypes = nGroupTypes + 1 |
375 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
376 |
+ |
groupToGtype(i) = nGroupTypes |
377 |
+ |
else |
378 |
+ |
GtypeFound = .false. |
379 |
+ |
do g = 1, nGroupTypes |
380 |
+ |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
381 |
+ |
groupToGtype(i) = g |
382 |
+ |
GtypeFound = .true. |
383 |
+ |
endif |
384 |
+ |
enddo |
385 |
+ |
if (.not.GtypeFound) then |
386 |
+ |
nGroupTypes = nGroupTypes + 1 |
387 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
388 |
+ |
groupToGtype(i) = nGroupTypes |
389 |
+ |
endif |
390 |
+ |
endif |
391 |
+ |
enddo |
392 |
|
|
393 |
+ |
!! allocate the gtypeCutoffMap here. |
394 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
395 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
396 |
+ |
!! map between groups of two types |
397 |
+ |
|
398 |
+ |
do i = 1, nGroupTypes |
399 |
+ |
do j = 1, nGroupTypes |
400 |
+ |
|
401 |
+ |
select case(cutoffPolicy) |
402 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
403 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
404 |
+ |
case(MIX_CUTOFF_POLICY) |
405 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
406 |
+ |
case(MAX_CUTOFF_POLICY) |
407 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
408 |
+ |
case default |
409 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
410 |
+ |
return |
411 |
+ |
end select |
412 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
413 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
414 |
+ |
skin = defaultRlist - defaultRcut |
415 |
+ |
listSkin = skin ! set neighbor list skin thickness |
416 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
417 |
|
|
418 |
< |
haveGtypeCutoffMap = .true. |
418 |
> |
! sanity check |
419 |
> |
|
420 |
> |
if (haveDefaultCutoffs) then |
421 |
> |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
422 |
> |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
423 |
> |
endif |
424 |
> |
endif |
425 |
> |
enddo |
426 |
> |
enddo |
427 |
> |
|
428 |
> |
haveGtypeCutoffMap = .true. |
429 |
|
end subroutine createGtypeCutoffMap |
430 |
+ |
|
431 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
432 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
433 |
+ |
integer, intent(in) :: cutPolicy |
434 |
|
|
435 |
+ |
defaultRcut = defRcut |
436 |
+ |
defaultRsw = defRsw |
437 |
+ |
defaultRlist = defRlist |
438 |
+ |
cutoffPolicy = cutPolicy |
439 |
+ |
|
440 |
+ |
haveDefaultCutoffs = .true. |
441 |
+ |
end subroutine setDefaultCutoffs |
442 |
+ |
|
443 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
444 |
+ |
|
445 |
+ |
integer, intent(in) :: cutPolicy |
446 |
+ |
cutoffPolicy = cutPolicy |
447 |
+ |
call createGtypeCutoffMap() |
448 |
+ |
end subroutine setCutoffPolicy |
449 |
+ |
|
450 |
+ |
|
451 |
|
subroutine setSimVariables() |
452 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
453 |
|
SIM_uses_EAM = SimUsesEAM() |
274 |
– |
SIM_uses_RF = SimUsesRF() |
454 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
455 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
456 |
|
SIM_uses_PBC = SimUsesPBC() |
491 |
|
call setSimVariables() |
492 |
|
endif |
493 |
|
|
494 |
< |
if (.not. haveRlist) then |
495 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
496 |
< |
error = -1 |
497 |
< |
return |
498 |
< |
endif |
494 |
> |
! if (.not. haveRlist) then |
495 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
496 |
> |
! error = -1 |
497 |
> |
! return |
498 |
> |
! endif |
499 |
|
|
500 |
|
if (.not. haveNeighborList) then |
501 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
520 |
|
end subroutine doReadyCheck |
521 |
|
|
522 |
|
|
523 |
< |
subroutine init_FF(use_RF_c, thisStat) |
523 |
> |
subroutine init_FF(thisESM, thisStat) |
524 |
|
|
525 |
< |
logical, intent(in) :: use_RF_c |
347 |
< |
|
525 |
> |
integer, intent(in) :: thisESM |
526 |
|
integer, intent(out) :: thisStat |
527 |
|
integer :: my_status, nMatches |
528 |
|
integer, pointer :: MatchList(:) => null() |
531 |
|
!! assume things are copacetic, unless they aren't |
532 |
|
thisStat = 0 |
533 |
|
|
534 |
< |
!! Fortran's version of a cast: |
357 |
< |
FF_uses_RF = use_RF_c |
534 |
> |
electrostaticSummationMethod = thisESM |
535 |
|
|
536 |
|
!! init_FF is called *after* all of the atom types have been |
537 |
|
!! defined in atype_module using the new_atype subroutine. |
562 |
|
|
563 |
|
haveSaneForceField = .true. |
564 |
|
|
565 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
565 |
> |
!! check to make sure the reaction field setting makes sense |
566 |
|
|
567 |
|
if (FF_uses_Dipoles) then |
568 |
< |
if (FF_uses_RF) then |
568 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
569 |
|
dielect = getDielect() |
570 |
|
call initialize_rf(dielect) |
571 |
|
endif |
572 |
|
else |
573 |
< |
if (FF_uses_RF) then |
573 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
574 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
575 |
|
thisStat = -1 |
576 |
|
haveSaneForceField = .false. |
661 |
|
integer :: propPack_i, propPack_j |
662 |
|
integer :: loopStart, loopEnd, loop |
663 |
|
integer :: iHash |
664 |
< |
real(kind=dp) :: listSkin = 1.0 |
664 |
> |
|
665 |
|
|
666 |
|
!! initialize local variables |
667 |
|
|
751 |
|
iend = nGroups - 1 |
752 |
|
#endif |
753 |
|
outer: do i = istart, iend |
577 |
– |
|
578 |
– |
#ifdef IS_MPI |
579 |
– |
me_i = atid_row(i) |
580 |
– |
#else |
581 |
– |
me_i = atid(i) |
582 |
– |
#endif |
754 |
|
|
755 |
|
if (update_nlist) point(i) = nlist + 1 |
756 |
|
|
786 |
|
me_j = atid(j) |
787 |
|
call get_interatomic_vector(q_group(:,i), & |
788 |
|
q_group(:,j), d_grp, rgrpsq) |
789 |
< |
#endif |
789 |
> |
#endif |
790 |
|
|
791 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
791 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
792 |
|
if (update_nlist) then |
793 |
|
nlist = nlist + 1 |
794 |
|
|
909 |
|
endif |
910 |
|
end if |
911 |
|
enddo |
912 |
+ |
|
913 |
|
enddo outer |
914 |
|
|
915 |
|
if (update_nlist) then |
989 |
|
|
990 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
991 |
|
|
992 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
992 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
993 |
|
|
994 |
|
#ifdef IS_MPI |
995 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1073 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1074 |
|
real ( kind = dp ) :: r |
1075 |
|
real ( kind = dp ), intent(inout) :: d(3) |
904 |
– |
real ( kind = dp ) :: ebalance |
1076 |
|
integer :: me_i, me_j |
1077 |
|
|
1078 |
|
integer :: iHash |
1099 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1100 |
|
pot, eFrame, f, t, do_pot) |
1101 |
|
|
1102 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1102 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1103 |
|
|
1104 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
1105 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
1162 |
|
|
1163 |
|
integer :: me_i, me_j, iHash |
1164 |
|
|
1165 |
+ |
r = sqrt(rijsq) |
1166 |
+ |
|
1167 |
|
#ifdef IS_MPI |
1168 |
|
me_i = atid_row(i) |
1169 |
|
me_j = atid_col(j) |
1381 |
|
|
1382 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1383 |
|
logical :: doesit |
1384 |
< |
doesit = FF_uses_RF |
1384 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1385 |
|
end function FF_RequiresPostpairCalc |
1386 |
|
|
1387 |
|
#ifdef PROFILE |