45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.48 2005-09-21 17:20:10 chrisfen Exp $, $Date: 2005-09-21 17:20:10 $, $Name: not supported by cvs2svn $, $Revision: 1.48 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.51 2005-10-10 21:20:46 chuckv Exp $, $Date: 2005-10-10 21:20:46 $, $Name: not supported by cvs2svn $, $Revision: 1.51 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
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 |
127 |
> |
real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
128 |
> |
real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
129 |
> |
|
130 |
> |
integer, dimension(:), allocatable, target :: groupToGtypeRow |
131 |
> |
integer, dimension(:), pointer :: groupToGtypeCol => null() |
132 |
> |
|
133 |
> |
real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
134 |
> |
real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
135 |
|
type ::gtypeCutoffs |
136 |
|
real(kind=dp) :: rcut |
137 |
|
real(kind=dp) :: rcutsq |
141 |
|
|
142 |
|
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
143 |
|
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
144 |
+ |
real(kind=dp),save :: listSkin |
145 |
|
|
146 |
|
contains |
147 |
|
|
265 |
|
logical :: GtypeFound |
266 |
|
|
267 |
|
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
268 |
< |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
268 |
> |
integer :: n_in_i, me_i, ia, g, atom1 |
269 |
|
integer :: nGroupsInRow |
270 |
< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
270 |
> |
integer :: nGroupsInCol |
271 |
> |
integer :: nGroupTypesRow,nGroupTypesCol |
272 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
273 |
|
real(kind=dp) :: biggestAtypeCutoff |
274 |
|
|
275 |
|
stat = 0 |
283 |
|
endif |
284 |
|
#ifdef IS_MPI |
285 |
|
nGroupsInRow = getNgroupsInRow(plan_group_row) |
286 |
+ |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
287 |
|
#endif |
288 |
|
nAtypes = getSize(atypes) |
289 |
|
! Set all of the initial cutoffs to zero. |
340 |
|
endif |
341 |
|
enddo |
342 |
|
|
343 |
< |
nGroupTypes = 0 |
343 |
> |
|
344 |
|
|
345 |
|
istart = 1 |
346 |
+ |
jstart = 1 |
347 |
|
#ifdef IS_MPI |
348 |
|
iend = nGroupsInRow |
349 |
+ |
jend = nGroupsInCol |
350 |
|
#else |
351 |
|
iend = nGroups |
352 |
+ |
jend = nGroups |
353 |
|
#endif |
354 |
|
|
355 |
|
!! allocate the groupToGtype and gtypeMaxCutoff here. |
356 |
< |
if(.not.allocated(groupToGtype)) then |
357 |
< |
allocate(groupToGtype(iend)) |
358 |
< |
allocate(groupMaxCutoff(iend)) |
359 |
< |
allocate(gtypeMaxCutoff(iend)) |
360 |
< |
groupMaxCutoff = 0.0_dp |
361 |
< |
gtypeMaxCutoff = 0.0_dp |
356 |
> |
if(.not.allocated(groupToGtypeRow)) then |
357 |
> |
! allocate(groupToGtype(iend)) |
358 |
> |
allocate(groupToGtypeRow(iend)) |
359 |
> |
else |
360 |
> |
deallocate(groupToGtypeRow) |
361 |
> |
allocate(groupToGtypeRow(iend)) |
362 |
|
endif |
363 |
+ |
if(.not.allocated(groupMaxCutoffRow)) then |
364 |
+ |
allocate(groupMaxCutoffRow(iend)) |
365 |
+ |
else |
366 |
+ |
deallocate(groupMaxCutoffRow) |
367 |
+ |
allocate(groupMaxCutoffRow(iend)) |
368 |
+ |
end if |
369 |
+ |
|
370 |
+ |
if(.not.allocated(gtypeMaxCutoffRow)) then |
371 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
372 |
+ |
else |
373 |
+ |
deallocate(gtypeMaxCutoffRow) |
374 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
375 |
+ |
endif |
376 |
+ |
|
377 |
+ |
|
378 |
+ |
#ifdef IS_MPI |
379 |
+ |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
380 |
+ |
if(.not.allocated(groupToGtypeCol)) then |
381 |
+ |
allocate(groupToGtypeCol(jend)) |
382 |
+ |
else |
383 |
+ |
deallocate(groupToGtypeCol) |
384 |
+ |
allocate(groupToGtypeCol(jend)) |
385 |
+ |
end if |
386 |
+ |
|
387 |
+ |
if(.not.allocated(groupToGtypeCol)) then |
388 |
+ |
allocate(groupToGtypeCol(jend)) |
389 |
+ |
else |
390 |
+ |
deallocate(groupToGtypeCol) |
391 |
+ |
allocate(groupToGtypeCol(jend)) |
392 |
+ |
end if |
393 |
+ |
if(.not.allocated(gtypeMaxCutoffCol)) then |
394 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
395 |
+ |
else |
396 |
+ |
deallocate(gtypeMaxCutoffCol) |
397 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
398 |
+ |
end if |
399 |
+ |
|
400 |
+ |
groupMaxCutoffCol = 0.0_dp |
401 |
+ |
gtypeMaxCutoffCol = 0.0_dp |
402 |
+ |
|
403 |
+ |
#endif |
404 |
+ |
groupMaxCutoffRow = 0.0_dp |
405 |
+ |
gtypeMaxCutoffRow = 0.0_dp |
406 |
+ |
|
407 |
+ |
|
408 |
|
!! first we do a single loop over the cutoff groups to find the |
409 |
|
!! largest cutoff for any atypes present in this group. We also |
410 |
|
!! create gtypes at this point. |
411 |
|
|
412 |
|
tol = 1.0d-6 |
413 |
< |
|
413 |
> |
nGroupTypesRow = 0 |
414 |
> |
|
415 |
|
do i = istart, iend |
416 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
417 |
< |
groupMaxCutoff(i) = 0.0_dp |
417 |
> |
groupMaxCutoffRow(i) = 0.0_dp |
418 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
419 |
|
atom1 = groupListRow(ia) |
420 |
|
#ifdef IS_MPI |
422 |
|
#else |
423 |
|
me_i = atid(atom1) |
424 |
|
#endif |
425 |
< |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
426 |
< |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
425 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
426 |
> |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
427 |
|
endif |
428 |
|
enddo |
429 |
|
|
430 |
< |
if (nGroupTypes.eq.0) then |
431 |
< |
nGroupTypes = nGroupTypes + 1 |
432 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
433 |
< |
groupToGtype(i) = nGroupTypes |
430 |
> |
if (nGroupTypesRow.eq.0) then |
431 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
432 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
433 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
434 |
|
else |
435 |
|
GtypeFound = .false. |
436 |
< |
do g = 1, nGroupTypes |
437 |
< |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
438 |
< |
groupToGtype(i) = g |
436 |
> |
do g = 1, nGroupTypesRow |
437 |
> |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
438 |
> |
groupToGtypeRow(i) = g |
439 |
|
GtypeFound = .true. |
440 |
|
endif |
441 |
|
enddo |
442 |
|
if (.not.GtypeFound) then |
443 |
< |
nGroupTypes = nGroupTypes + 1 |
444 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
445 |
< |
groupToGtype(i) = nGroupTypes |
443 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
444 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
445 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
446 |
> |
endif |
447 |
> |
endif |
448 |
> |
enddo |
449 |
> |
|
450 |
> |
#ifdef IS_MPI |
451 |
> |
do j = jstart, jend |
452 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
453 |
> |
groupMaxCutoffCol(j) = 0.0_dp |
454 |
> |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
455 |
> |
atom1 = groupListCol(ja) |
456 |
> |
|
457 |
> |
me_j = atid_col(atom1) |
458 |
> |
|
459 |
> |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
460 |
> |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
461 |
> |
endif |
462 |
> |
enddo |
463 |
> |
|
464 |
> |
if (nGroupTypesCol.eq.0) then |
465 |
> |
nGroupTypesCol = nGroupTypesCol + 1 |
466 |
> |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
467 |
> |
groupToGtypeCol(j) = nGroupTypesCol |
468 |
> |
else |
469 |
> |
GtypeFound = .false. |
470 |
> |
do g = 1, nGroupTypesCol |
471 |
> |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
472 |
> |
groupToGtypeCol(j) = g |
473 |
> |
GtypeFound = .true. |
474 |
> |
endif |
475 |
> |
enddo |
476 |
> |
if (.not.GtypeFound) then |
477 |
> |
nGroupTypesCol = nGroupTypesCol + 1 |
478 |
> |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
479 |
> |
groupToGtypeCol(j) = nGroupTypesCol |
480 |
|
endif |
481 |
|
endif |
482 |
|
enddo |
483 |
|
|
484 |
+ |
#else |
485 |
+ |
! Set pointers to information we just found |
486 |
+ |
nGroupTypesCol = nGroupTypesRow |
487 |
+ |
groupToGtypeCol => groupToGtypeRow |
488 |
+ |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
489 |
+ |
groupMaxCutoffCol => groupMaxCutoffRow |
490 |
+ |
#endif |
491 |
+ |
|
492 |
+ |
|
493 |
+ |
|
494 |
+ |
|
495 |
+ |
|
496 |
|
!! allocate the gtypeCutoffMap here. |
497 |
< |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
497 |
> |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
498 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
499 |
|
!! map between groups of two types |
500 |
< |
|
501 |
< |
do i = 1, nGroupTypes |
502 |
< |
do j = 1, nGroupTypes |
500 |
> |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
501 |
> |
|
502 |
> |
do i = 1, nGroupTypesRow |
503 |
> |
do j = 1, nGroupTypesCol |
504 |
|
|
505 |
|
select case(cutoffPolicy) |
506 |
|
case(TRADITIONAL_CUTOFF_POLICY) |
507 |
< |
thisRcut = maxval(gtypeMaxCutoff) |
507 |
> |
thisRcut = tradRcut |
508 |
|
case(MIX_CUTOFF_POLICY) |
509 |
< |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
509 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
510 |
|
case(MAX_CUTOFF_POLICY) |
511 |
< |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
511 |
> |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
512 |
|
case default |
513 |
|
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
514 |
|
return |
516 |
|
gtypeCutoffMap(i,j)%rcut = thisRcut |
517 |
|
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
518 |
|
skin = defaultRlist - defaultRcut |
519 |
+ |
listSkin = skin ! set neighbor list skin thickness |
520 |
|
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
521 |
|
|
522 |
|
! sanity check |
528 |
|
endif |
529 |
|
enddo |
530 |
|
enddo |
531 |
< |
|
531 |
> |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
532 |
> |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
533 |
> |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
534 |
> |
#ifdef IS_MPI |
535 |
> |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
536 |
> |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
537 |
> |
#endif |
538 |
> |
groupMaxCutoffCol => null() |
539 |
> |
gtypeMaxCutoffCol => null() |
540 |
> |
|
541 |
|
haveGtypeCutoffMap = .true. |
542 |
|
end subroutine createGtypeCutoffMap |
543 |
|
|
774 |
|
integer :: propPack_i, propPack_j |
775 |
|
integer :: loopStart, loopEnd, loop |
776 |
|
integer :: iHash |
777 |
< |
real(kind=dp) :: listSkin = 1.0 |
777 |
> |
|
778 |
|
|
779 |
|
!! initialize local variables |
780 |
|
|
901 |
|
q_group(:,j), d_grp, rgrpsq) |
902 |
|
#endif |
903 |
|
|
904 |
< |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
904 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
905 |
|
if (update_nlist) then |
906 |
|
nlist = nlist + 1 |
907 |
|
|
1022 |
|
endif |
1023 |
|
end if |
1024 |
|
enddo |
1025 |
+ |
|
1026 |
|
enddo outer |
1027 |
|
|
1028 |
|
if (update_nlist) then |