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 1.47 2005-09-19 23:21:46 chrisfen Exp $, $Date: 2005-09-19 23:21:46 $, $Name: not supported by cvs2svn $, $Revision: 1.47 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.62 2005-10-23 21:08:02 chrisfen Exp $, $Date: 2005-10-23 21:08:02 $, $Name: not supported by cvs2svn $, $Revision: 1.62 $ |
49 |
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50 |
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51 |
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module doForces |
58 |
|
use lj |
59 |
|
use sticky |
60 |
|
use electrostatic_module |
61 |
< |
use reaction_field_module |
62 |
< |
use gb_pair |
61 |
> |
use gayberne |
62 |
|
use shapes |
63 |
|
use vector_class |
64 |
|
use eam |
85 |
|
logical, save :: haveSaneForceField = .false. |
86 |
|
logical, save :: haveInteractionHash = .false. |
87 |
|
logical, save :: haveGtypeCutoffMap = .false. |
88 |
+ |
logical, save :: haveDefaultCutoffs = .false. |
89 |
|
logical, save :: haveRlist = .false. |
90 |
|
|
91 |
|
logical, save :: FF_uses_DirectionalAtoms |
123 |
|
! Bit hash to determine pair-pair interactions. |
124 |
|
integer, dimension(:,:), allocatable :: InteractionHash |
125 |
|
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
126 |
< |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
127 |
< |
integer, dimension(:), allocatable :: groupToGtype |
128 |
< |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
126 |
> |
real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
127 |
> |
real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
128 |
> |
|
129 |
> |
integer, dimension(:), allocatable, target :: groupToGtypeRow |
130 |
> |
integer, dimension(:), pointer :: groupToGtypeCol => null() |
131 |
> |
|
132 |
> |
real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
133 |
> |
real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
134 |
|
type ::gtypeCutoffs |
135 |
|
real(kind=dp) :: rcut |
136 |
|
real(kind=dp) :: rcutsq |
140 |
|
|
141 |
|
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
142 |
|
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
143 |
+ |
real(kind=dp),save :: listSkin |
144 |
|
|
145 |
|
contains |
146 |
|
|
184 |
|
|
185 |
|
if (.not. allocated(InteractionHash)) then |
186 |
|
allocate(InteractionHash(nAtypes,nAtypes)) |
187 |
+ |
else |
188 |
+ |
deallocate(InteractionHash) |
189 |
+ |
allocate(InteractionHash(nAtypes,nAtypes)) |
190 |
|
endif |
191 |
|
|
192 |
|
if (.not. allocated(atypeMaxCutoff)) then |
193 |
|
allocate(atypeMaxCutoff(nAtypes)) |
194 |
+ |
else |
195 |
+ |
deallocate(atypeMaxCutoff) |
196 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
197 |
|
endif |
198 |
|
|
199 |
|
do i = 1, nAtypes |
270 |
|
logical :: GtypeFound |
271 |
|
|
272 |
|
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
273 |
< |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
273 |
> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
274 |
|
integer :: nGroupsInRow |
275 |
< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
275 |
> |
integer :: nGroupsInCol |
276 |
> |
integer :: nGroupTypesRow,nGroupTypesCol |
277 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
278 |
|
real(kind=dp) :: biggestAtypeCutoff |
279 |
|
|
280 |
|
stat = 0 |
288 |
|
endif |
289 |
|
#ifdef IS_MPI |
290 |
|
nGroupsInRow = getNgroupsInRow(plan_group_row) |
291 |
+ |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
292 |
|
#endif |
293 |
|
nAtypes = getSize(atypes) |
294 |
|
! Set all of the initial cutoffs to zero. |
304 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
305 |
|
|
306 |
|
|
307 |
< |
if (i_is_LJ) then |
308 |
< |
thisRcut = getSigma(i) * 2.5_dp |
309 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
310 |
< |
endif |
311 |
< |
if (i_is_Elect) then |
312 |
< |
thisRcut = defaultRcut |
313 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
314 |
< |
endif |
315 |
< |
if (i_is_Sticky) then |
316 |
< |
thisRcut = getStickyCut(i) |
317 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
318 |
< |
endif |
319 |
< |
if (i_is_StickyP) then |
320 |
< |
thisRcut = getStickyPowerCut(i) |
321 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
322 |
< |
endif |
323 |
< |
if (i_is_GB) then |
324 |
< |
thisRcut = getGayBerneCut(i) |
325 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
326 |
< |
endif |
327 |
< |
if (i_is_EAM) then |
328 |
< |
thisRcut = getEAMCut(i) |
329 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
330 |
< |
endif |
331 |
< |
if (i_is_Shape) then |
332 |
< |
thisRcut = getShapeCut(i) |
333 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
307 |
> |
if (haveDefaultCutoffs) then |
308 |
> |
atypeMaxCutoff(i) = defaultRcut |
309 |
> |
else |
310 |
> |
if (i_is_LJ) then |
311 |
> |
thisRcut = getSigma(i) * 2.5_dp |
312 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
313 |
> |
endif |
314 |
> |
if (i_is_Elect) then |
315 |
> |
thisRcut = defaultRcut |
316 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
317 |
> |
endif |
318 |
> |
if (i_is_Sticky) then |
319 |
> |
thisRcut = getStickyCut(i) |
320 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
321 |
> |
endif |
322 |
> |
if (i_is_StickyP) then |
323 |
> |
thisRcut = getStickyPowerCut(i) |
324 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
325 |
> |
endif |
326 |
> |
if (i_is_GB) then |
327 |
> |
thisRcut = getGayBerneCut(i) |
328 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
329 |
> |
endif |
330 |
> |
if (i_is_EAM) then |
331 |
> |
thisRcut = getEAMCut(i) |
332 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
333 |
> |
endif |
334 |
> |
if (i_is_Shape) then |
335 |
> |
thisRcut = getShapeCut(i) |
336 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
337 |
> |
endif |
338 |
|
endif |
339 |
|
|
340 |
+ |
|
341 |
|
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
342 |
|
biggestAtypeCutoff = atypeMaxCutoff(i) |
343 |
|
endif |
344 |
+ |
|
345 |
|
endif |
346 |
|
enddo |
347 |
|
|
348 |
< |
nGroupTypes = 0 |
348 |
> |
|
349 |
|
|
350 |
|
istart = 1 |
351 |
+ |
jstart = 1 |
352 |
|
#ifdef IS_MPI |
353 |
|
iend = nGroupsInRow |
354 |
+ |
jend = nGroupsInCol |
355 |
|
#else |
356 |
|
iend = nGroups |
357 |
+ |
jend = nGroups |
358 |
|
#endif |
359 |
|
|
360 |
|
!! allocate the groupToGtype and gtypeMaxCutoff here. |
361 |
< |
if(.not.allocated(groupToGtype)) then |
362 |
< |
allocate(groupToGtype(iend)) |
363 |
< |
allocate(groupMaxCutoff(iend)) |
364 |
< |
allocate(gtypeMaxCutoff(iend)) |
365 |
< |
groupMaxCutoff = 0.0_dp |
366 |
< |
gtypeMaxCutoff = 0.0_dp |
361 |
> |
if(.not.allocated(groupToGtypeRow)) then |
362 |
> |
! allocate(groupToGtype(iend)) |
363 |
> |
allocate(groupToGtypeRow(iend)) |
364 |
> |
else |
365 |
> |
deallocate(groupToGtypeRow) |
366 |
> |
allocate(groupToGtypeRow(iend)) |
367 |
> |
endif |
368 |
> |
if(.not.allocated(groupMaxCutoffRow)) then |
369 |
> |
allocate(groupMaxCutoffRow(iend)) |
370 |
> |
else |
371 |
> |
deallocate(groupMaxCutoffRow) |
372 |
> |
allocate(groupMaxCutoffRow(iend)) |
373 |
> |
end if |
374 |
> |
|
375 |
> |
if(.not.allocated(gtypeMaxCutoffRow)) then |
376 |
> |
allocate(gtypeMaxCutoffRow(iend)) |
377 |
> |
else |
378 |
> |
deallocate(gtypeMaxCutoffRow) |
379 |
> |
allocate(gtypeMaxCutoffRow(iend)) |
380 |
|
endif |
381 |
+ |
|
382 |
+ |
|
383 |
+ |
#ifdef IS_MPI |
384 |
+ |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
385 |
+ |
if(.not.associated(groupToGtypeCol)) then |
386 |
+ |
allocate(groupToGtypeCol(jend)) |
387 |
+ |
else |
388 |
+ |
deallocate(groupToGtypeCol) |
389 |
+ |
allocate(groupToGtypeCol(jend)) |
390 |
+ |
end if |
391 |
+ |
|
392 |
+ |
if(.not.associated(groupToGtypeCol)) then |
393 |
+ |
allocate(groupToGtypeCol(jend)) |
394 |
+ |
else |
395 |
+ |
deallocate(groupToGtypeCol) |
396 |
+ |
allocate(groupToGtypeCol(jend)) |
397 |
+ |
end if |
398 |
+ |
if(.not.associated(gtypeMaxCutoffCol)) then |
399 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
400 |
+ |
else |
401 |
+ |
deallocate(gtypeMaxCutoffCol) |
402 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
403 |
+ |
end if |
404 |
+ |
|
405 |
+ |
groupMaxCutoffCol = 0.0_dp |
406 |
+ |
gtypeMaxCutoffCol = 0.0_dp |
407 |
+ |
|
408 |
+ |
#endif |
409 |
+ |
groupMaxCutoffRow = 0.0_dp |
410 |
+ |
gtypeMaxCutoffRow = 0.0_dp |
411 |
+ |
|
412 |
+ |
|
413 |
|
!! first we do a single loop over the cutoff groups to find the |
414 |
|
!! largest cutoff for any atypes present in this group. We also |
415 |
|
!! create gtypes at this point. |
416 |
|
|
417 |
|
tol = 1.0d-6 |
418 |
< |
|
418 |
> |
nGroupTypesRow = 0 |
419 |
> |
|
420 |
|
do i = istart, iend |
421 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
422 |
< |
groupMaxCutoff(i) = 0.0_dp |
422 |
> |
groupMaxCutoffRow(i) = 0.0_dp |
423 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
424 |
|
atom1 = groupListRow(ia) |
425 |
|
#ifdef IS_MPI |
427 |
|
#else |
428 |
|
me_i = atid(atom1) |
429 |
|
#endif |
430 |
< |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
431 |
< |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
430 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
431 |
> |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
432 |
|
endif |
433 |
|
enddo |
434 |
|
|
435 |
< |
if (nGroupTypes.eq.0) then |
436 |
< |
nGroupTypes = nGroupTypes + 1 |
437 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
438 |
< |
groupToGtype(i) = nGroupTypes |
435 |
> |
if (nGroupTypesRow.eq.0) then |
436 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
437 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
438 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
439 |
|
else |
440 |
|
GtypeFound = .false. |
441 |
< |
do g = 1, nGroupTypes |
442 |
< |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
443 |
< |
groupToGtype(i) = g |
441 |
> |
do g = 1, nGroupTypesRow |
442 |
> |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
443 |
> |
groupToGtypeRow(i) = g |
444 |
|
GtypeFound = .true. |
445 |
|
endif |
446 |
|
enddo |
447 |
|
if (.not.GtypeFound) then |
448 |
< |
nGroupTypes = nGroupTypes + 1 |
449 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
450 |
< |
groupToGtype(i) = nGroupTypes |
448 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
449 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
450 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
451 |
|
endif |
452 |
|
endif |
453 |
|
enddo |
454 |
|
|
455 |
+ |
#ifdef IS_MPI |
456 |
+ |
do j = jstart, jend |
457 |
+ |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
458 |
+ |
groupMaxCutoffCol(j) = 0.0_dp |
459 |
+ |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
460 |
+ |
atom1 = groupListCol(ja) |
461 |
+ |
|
462 |
+ |
me_j = atid_col(atom1) |
463 |
+ |
|
464 |
+ |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
465 |
+ |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
466 |
+ |
endif |
467 |
+ |
enddo |
468 |
+ |
|
469 |
+ |
if (nGroupTypesCol.eq.0) then |
470 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
471 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
472 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
473 |
+ |
else |
474 |
+ |
GtypeFound = .false. |
475 |
+ |
do g = 1, nGroupTypesCol |
476 |
+ |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
477 |
+ |
groupToGtypeCol(j) = g |
478 |
+ |
GtypeFound = .true. |
479 |
+ |
endif |
480 |
+ |
enddo |
481 |
+ |
if (.not.GtypeFound) then |
482 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
483 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
484 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
485 |
+ |
endif |
486 |
+ |
endif |
487 |
+ |
enddo |
488 |
+ |
|
489 |
+ |
#else |
490 |
+ |
! Set pointers to information we just found |
491 |
+ |
nGroupTypesCol = nGroupTypesRow |
492 |
+ |
groupToGtypeCol => groupToGtypeRow |
493 |
+ |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
494 |
+ |
groupMaxCutoffCol => groupMaxCutoffRow |
495 |
+ |
#endif |
496 |
+ |
|
497 |
+ |
|
498 |
+ |
|
499 |
+ |
|
500 |
+ |
|
501 |
|
!! allocate the gtypeCutoffMap here. |
502 |
< |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
502 |
> |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
503 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
504 |
|
!! map between groups of two types |
505 |
< |
|
506 |
< |
do i = 1, nGroupTypes |
507 |
< |
do j = 1, nGroupTypes |
505 |
> |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
506 |
> |
|
507 |
> |
do i = 1, nGroupTypesRow |
508 |
> |
do j = 1, nGroupTypesCol |
509 |
|
|
510 |
|
select case(cutoffPolicy) |
511 |
|
case(TRADITIONAL_CUTOFF_POLICY) |
512 |
< |
thisRcut = maxval(gtypeMaxCutoff) |
512 |
> |
thisRcut = tradRcut |
513 |
|
case(MIX_CUTOFF_POLICY) |
514 |
< |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
514 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
515 |
|
case(MAX_CUTOFF_POLICY) |
516 |
< |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
516 |
> |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
517 |
|
case default |
518 |
|
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
519 |
|
return |
521 |
|
gtypeCutoffMap(i,j)%rcut = thisRcut |
522 |
|
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
523 |
|
skin = defaultRlist - defaultRcut |
524 |
+ |
listSkin = skin ! set neighbor list skin thickness |
525 |
|
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
526 |
|
|
527 |
+ |
! sanity check |
528 |
+ |
|
529 |
+ |
if (haveDefaultCutoffs) then |
530 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
531 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
532 |
+ |
endif |
533 |
+ |
endif |
534 |
|
enddo |
535 |
|
enddo |
536 |
+ |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
537 |
+ |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
538 |
+ |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
539 |
+ |
#ifdef IS_MPI |
540 |
+ |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
541 |
+ |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
542 |
+ |
#endif |
543 |
+ |
groupMaxCutoffCol => null() |
544 |
+ |
gtypeMaxCutoffCol => null() |
545 |
|
|
546 |
|
haveGtypeCutoffMap = .true. |
547 |
|
end subroutine createGtypeCutoffMap |
554 |
|
defaultRsw = defRsw |
555 |
|
defaultRlist = defRlist |
556 |
|
cutoffPolicy = cutPolicy |
557 |
+ |
|
558 |
+ |
haveDefaultCutoffs = .true. |
559 |
|
end subroutine setDefaultCutoffs |
560 |
|
|
561 |
|
subroutine setCutoffPolicy(cutPolicy) |
680 |
|
|
681 |
|
haveSaneForceField = .true. |
682 |
|
|
547 |
– |
!! check to make sure the reaction field setting makes sense |
548 |
– |
|
549 |
– |
if (FF_uses_Dipoles) then |
550 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
551 |
– |
dielect = getDielect() |
552 |
– |
call initialize_rf(dielect) |
553 |
– |
endif |
554 |
– |
else |
555 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
556 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
557 |
– |
thisStat = -1 |
558 |
– |
haveSaneForceField = .false. |
559 |
– |
return |
560 |
– |
endif |
561 |
– |
endif |
562 |
– |
|
683 |
|
if (FF_uses_EAM) then |
684 |
|
call init_EAM_FF(my_status) |
685 |
|
if (my_status /= 0) then |
690 |
|
end if |
691 |
|
endif |
692 |
|
|
573 |
– |
if (FF_uses_GayBerne) then |
574 |
– |
call check_gb_pair_FF(my_status) |
575 |
– |
if (my_status .ne. 0) then |
576 |
– |
thisStat = -1 |
577 |
– |
haveSaneForceField = .false. |
578 |
– |
return |
579 |
– |
endif |
580 |
– |
endif |
581 |
– |
|
693 |
|
if (.not. haveNeighborList) then |
694 |
|
!! Create neighbor lists |
695 |
|
call expandNeighborList(nLocal, my_status) |
723 |
|
|
724 |
|
!! Stress Tensor |
725 |
|
real( kind = dp), dimension(9) :: tau |
726 |
< |
real ( kind = dp ) :: pot |
726 |
> |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
727 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
728 |
|
logical :: do_pot |
729 |
|
logical :: do_stress |
730 |
|
logical :: in_switching_region |
731 |
|
#ifdef IS_MPI |
732 |
< |
real( kind = DP ) :: pot_local |
732 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
733 |
|
integer :: nAtomsInRow |
734 |
|
integer :: nAtomsInCol |
735 |
|
integer :: nprocs |
754 |
|
integer :: propPack_i, propPack_j |
755 |
|
integer :: loopStart, loopEnd, loop |
756 |
|
integer :: iHash |
757 |
< |
real(kind=dp) :: listSkin = 1.0 |
757 |
> |
integer :: ig |
758 |
> |
|
759 |
|
|
760 |
|
!! initialize local variables |
761 |
|
|
880 |
|
me_j = atid(j) |
881 |
|
call get_interatomic_vector(q_group(:,i), & |
882 |
|
q_group(:,j), d_grp, rgrpsq) |
883 |
< |
#endif |
883 |
> |
#endif |
884 |
|
|
885 |
< |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
885 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
886 |
|
if (update_nlist) then |
887 |
|
nlist = nlist + 1 |
888 |
|
|
949 |
|
else |
950 |
|
#ifdef IS_MPI |
951 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
952 |
< |
do_pot, & |
953 |
< |
eFrame, A, f, t, pot_local, vpair, fpair) |
952 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
953 |
> |
fpair, d_grp, rgrp) |
954 |
|
#else |
955 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
956 |
< |
do_pot, & |
957 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
956 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
957 |
> |
d_grp, rgrp) |
958 |
|
#endif |
959 |
|
|
960 |
|
vij = vij + vpair |
1003 |
|
endif |
1004 |
|
end if |
1005 |
|
enddo |
1006 |
+ |
|
1007 |
|
enddo outer |
1008 |
|
|
1009 |
|
if (update_nlist) then |
1063 |
|
|
1064 |
|
if (do_pot) then |
1065 |
|
! scatter/gather pot_row into the members of my column |
1066 |
< |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
1067 |
< |
|
1066 |
> |
do i = 1,LR_POT_TYPES |
1067 |
> |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1068 |
> |
end do |
1069 |
|
! scatter/gather pot_local into all other procs |
1070 |
|
! add resultant to get total pot |
1071 |
|
do i = 1, nlocal |
1072 |
< |
pot_local = pot_local + pot_Temp(i) |
1072 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1073 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1074 |
|
enddo |
1075 |
|
|
1076 |
|
pot_Temp = 0.0_DP |
1077 |
< |
|
1078 |
< |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
1077 |
> |
do i = 1,LR_POT_TYPES |
1078 |
> |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1079 |
> |
end do |
1080 |
|
do i = 1, nlocal |
1081 |
< |
pot_local = pot_local + pot_Temp(i) |
1081 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1082 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1083 |
|
enddo |
1084 |
|
|
1085 |
|
endif |
1086 |
|
#endif |
1087 |
|
|
1088 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1088 |
> |
if (SIM_requires_postpair_calc) then |
1089 |
> |
do i = 1, nlocal |
1090 |
> |
|
1091 |
> |
! we loop only over the local atoms, so we don't need row and column |
1092 |
> |
! lookups for the types |
1093 |
|
|
1094 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1095 |
< |
|
1094 |
> |
me_i = atid(i) |
1095 |
> |
|
1096 |
> |
! is the atom electrostatic? See if it would have an |
1097 |
> |
! electrostatic interaction with itself |
1098 |
> |
iHash = InteractionHash(me_i,me_i) |
1099 |
> |
|
1100 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1101 |
|
#ifdef IS_MPI |
1102 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
1103 |
< |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
978 |
< |
do i = 1,nlocal |
979 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
980 |
< |
end do |
981 |
< |
#endif |
982 |
< |
|
983 |
< |
do i = 1, nLocal |
984 |
< |
|
985 |
< |
rfpot = 0.0_DP |
986 |
< |
#ifdef IS_MPI |
987 |
< |
me_i = atid_row(i) |
1102 |
> |
call rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
1103 |
> |
t, do_pot) |
1104 |
|
#else |
1105 |
< |
me_i = atid(i) |
1105 |
> |
call rf_self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
1106 |
> |
t, do_pot) |
1107 |
|
#endif |
1108 |
< |
iHash = InteractionHash(me_i,me_j) |
1109 |
< |
|
993 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
994 |
< |
|
995 |
< |
mu_i = getDipoleMoment(me_i) |
996 |
< |
|
997 |
< |
!! The reaction field needs to include a self contribution |
998 |
< |
!! to the field: |
999 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
1000 |
< |
!! Get the reaction field contribution to the |
1001 |
< |
!! potential and torques: |
1002 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1003 |
< |
#ifdef IS_MPI |
1004 |
< |
pot_local = pot_local + rfpot |
1005 |
< |
#else |
1006 |
< |
pot = pot + rfpot |
1007 |
< |
|
1008 |
< |
#endif |
1009 |
< |
endif |
1010 |
< |
enddo |
1011 |
< |
endif |
1108 |
> |
endif |
1109 |
> |
enddo |
1110 |
|
endif |
1111 |
< |
|
1014 |
< |
|
1111 |
> |
|
1112 |
|
#ifdef IS_MPI |
1113 |
< |
|
1113 |
> |
|
1114 |
|
if (do_pot) then |
1115 |
< |
pot = pot + pot_local |
1116 |
< |
!! we assume the c code will do the allreduce to get the total potential |
1020 |
< |
!! we could do it right here if we needed to... |
1115 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
1116 |
> |
mpi_comm_world,mpi_err) |
1117 |
|
endif |
1118 |
< |
|
1118 |
> |
|
1119 |
|
if (do_stress) then |
1120 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1121 |
|
mpi_comm_world,mpi_err) |
1122 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1123 |
|
mpi_comm_world,mpi_err) |
1124 |
|
endif |
1125 |
< |
|
1125 |
> |
|
1126 |
|
#else |
1127 |
< |
|
1127 |
> |
|
1128 |
|
if (do_stress) then |
1129 |
|
tau = tau_Temp |
1130 |
|
virial = virial_Temp |
1131 |
|
endif |
1132 |
< |
|
1132 |
> |
|
1133 |
|
#endif |
1134 |
< |
|
1134 |
> |
|
1135 |
|
end subroutine do_force_loop |
1136 |
|
|
1137 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1138 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
1138 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp) |
1139 |
|
|
1140 |
< |
real( kind = dp ) :: pot, vpair, sw |
1140 |
> |
real( kind = dp ) :: vpair, sw |
1141 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1142 |
|
real( kind = dp ), dimension(3) :: fpair |
1143 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1144 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1149 |
|
logical, intent(inout) :: do_pot |
1150 |
|
integer, intent(in) :: i, j |
1151 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1152 |
< |
real ( kind = dp ) :: r |
1152 |
> |
real ( kind = dp ), intent(inout) :: r_grp |
1153 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1154 |
+ |
real ( kind = dp ), intent(inout) :: d_grp(3) |
1155 |
+ |
real ( kind = dp ) :: r |
1156 |
|
integer :: me_i, me_j |
1157 |
|
|
1158 |
|
integer :: iHash |
1172 |
|
iHash = InteractionHash(me_i, me_j) |
1173 |
|
|
1174 |
|
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1175 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1175 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1176 |
> |
pot(VDW_POT), f, do_pot) |
1177 |
|
endif |
1178 |
|
|
1179 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1180 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1181 |
< |
pot, eFrame, f, t, do_pot) |
1082 |
< |
|
1083 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1084 |
< |
|
1085 |
< |
! CHECK ME (RF needs to know about all electrostatic types) |
1086 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
1087 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
1088 |
< |
endif |
1089 |
< |
|
1181 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1182 |
|
endif |
1183 |
|
|
1184 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1185 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1186 |
< |
pot, A, f, t, do_pot) |
1186 |
> |
pot(HB_POT), A, f, t, do_pot) |
1187 |
|
endif |
1188 |
|
|
1189 |
|
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1190 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1191 |
< |
pot, A, f, t, do_pot) |
1191 |
> |
pot(HB_POT), A, f, t, do_pot) |
1192 |
|
endif |
1193 |
|
|
1194 |
|
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1195 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1196 |
< |
pot, A, f, t, do_pot) |
1196 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1197 |
|
endif |
1198 |
|
|
1199 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1200 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1201 |
< |
! pot, A, f, t, do_pot) |
1200 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1201 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1202 |
|
endif |
1203 |
|
|
1204 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1205 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1206 |
< |
do_pot) |
1205 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1206 |
> |
pot(METALLIC_POT), f, do_pot) |
1207 |
|
endif |
1208 |
|
|
1209 |
|
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1210 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1211 |
< |
pot, A, f, t, do_pot) |
1211 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1212 |
|
endif |
1213 |
|
|
1214 |
|
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1215 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1216 |
< |
pot, A, f, t, do_pot) |
1216 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1217 |
|
endif |
1218 |
|
|
1219 |
|
end subroutine do_pair |
1221 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1222 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
1223 |
|
|
1224 |
< |
real( kind = dp ) :: pot, sw |
1224 |
> |
real( kind = dp ) :: sw |
1225 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1226 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1227 |
|
real (kind=dp), dimension(9,nLocal) :: A |
1228 |
|
real (kind=dp), dimension(3,nLocal) :: f |
1257 |
|
|
1258 |
|
subroutine do_preforce(nlocal,pot) |
1259 |
|
integer :: nlocal |
1260 |
< |
real( kind = dp ) :: pot |
1260 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1261 |
|
|
1262 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1263 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
1263 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1264 |
|
endif |
1265 |
|
|
1266 |
|
|
1453 |
|
doesit = FF_uses_EAM |
1454 |
|
end function FF_RequiresPrepairCalc |
1455 |
|
|
1363 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
1364 |
– |
logical :: doesit |
1365 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1366 |
– |
end function FF_RequiresPostpairCalc |
1367 |
– |
|
1456 |
|
#ifdef PROFILE |
1457 |
|
function getforcetime() result(totalforcetime) |
1458 |
|
real(kind=dp) :: totalforcetime |