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 1.46 2005-09-18 20:45:38 chrisfen Exp $, $Date: 2005-09-18 20:45:38 $, $Name: not supported by cvs2svn $, $Revision: 1.46 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.54 2005-10-12 18:59:16 chuckv Exp $, $Date: 2005-10-12 18:59:16 $, $Name: not supported by cvs2svn $, $Revision: 1.54 $ |
49 |
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50 |
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51 |
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module doForces |
75 |
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#include "UseTheForce/fSwitchingFunction.h" |
76 |
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#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 |
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|
81 |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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 |
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logical, save :: haveRlist = .false. |
91 |
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|
92 |
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logical, save :: FF_uses_DirectionalAtoms |
124 |
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! Bit hash to determine pair-pair interactions. |
125 |
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integer, dimension(:,:), allocatable :: InteractionHash |
126 |
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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 |
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type ::gtypeCutoffs |
136 |
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real(kind=dp) :: rcut |
137 |
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real(kind=dp) :: rcutsq |
141 |
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|
142 |
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
143 |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
144 |
+ |
real(kind=dp),save :: listSkin |
145 |
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|
146 |
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contains |
147 |
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|
185 |
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|
186 |
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if (.not. allocated(InteractionHash)) then |
187 |
|
allocate(InteractionHash(nAtypes,nAtypes)) |
188 |
+ |
else |
189 |
+ |
deallocate(InteractionHash) |
190 |
+ |
allocate(InteractionHash(nAtypes,nAtypes)) |
191 |
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endif |
192 |
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|
193 |
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if (.not. allocated(atypeMaxCutoff)) then |
194 |
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allocate(atypeMaxCutoff(nAtypes)) |
195 |
+ |
else |
196 |
+ |
deallocate(atypeMaxCutoff) |
197 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
198 |
|
endif |
199 |
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|
200 |
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do i = 1, nAtypes |
271 |
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logical :: GtypeFound |
272 |
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|
273 |
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
274 |
< |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
274 |
> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
275 |
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integer :: nGroupsInRow |
276 |
< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
276 |
> |
integer :: nGroupsInCol |
277 |
> |
integer :: nGroupTypesRow,nGroupTypesCol |
278 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
279 |
|
real(kind=dp) :: biggestAtypeCutoff |
280 |
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|
281 |
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stat = 0 |
289 |
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endif |
290 |
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#ifdef IS_MPI |
291 |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
292 |
+ |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
293 |
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#endif |
294 |
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nAtypes = getSize(atypes) |
295 |
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! Set all of the initial cutoffs to zero. |
305 |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
306 |
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|
307 |
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|
308 |
< |
if (i_is_LJ) then |
309 |
< |
thisRcut = getSigma(i) * 2.5_dp |
310 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
311 |
< |
endif |
312 |
< |
if (i_is_Elect) then |
313 |
< |
thisRcut = defaultRcut |
314 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
315 |
< |
endif |
316 |
< |
if (i_is_Sticky) then |
317 |
< |
thisRcut = getStickyCut(i) |
318 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
319 |
< |
endif |
320 |
< |
if (i_is_StickyP) then |
321 |
< |
thisRcut = getStickyPowerCut(i) |
322 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
323 |
< |
endif |
324 |
< |
if (i_is_GB) then |
325 |
< |
thisRcut = getGayBerneCut(i) |
326 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
327 |
< |
endif |
328 |
< |
if (i_is_EAM) then |
329 |
< |
thisRcut = getEAMCut(i) |
330 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
331 |
< |
endif |
332 |
< |
if (i_is_Shape) then |
333 |
< |
thisRcut = getShapeCut(i) |
334 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
308 |
> |
if (haveDefaultCutoffs) then |
309 |
> |
atypeMaxCutoff(i) = defaultRcut |
310 |
> |
else |
311 |
> |
if (i_is_LJ) then |
312 |
> |
thisRcut = getSigma(i) * 2.5_dp |
313 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
314 |
> |
endif |
315 |
> |
if (i_is_Elect) then |
316 |
> |
thisRcut = defaultRcut |
317 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
318 |
> |
endif |
319 |
> |
if (i_is_Sticky) then |
320 |
> |
thisRcut = getStickyCut(i) |
321 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
322 |
> |
endif |
323 |
> |
if (i_is_StickyP) then |
324 |
> |
thisRcut = getStickyPowerCut(i) |
325 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
326 |
> |
endif |
327 |
> |
if (i_is_GB) then |
328 |
> |
thisRcut = getGayBerneCut(i) |
329 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
330 |
> |
endif |
331 |
> |
if (i_is_EAM) then |
332 |
> |
thisRcut = getEAMCut(i) |
333 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
334 |
> |
endif |
335 |
> |
if (i_is_Shape) then |
336 |
> |
thisRcut = getShapeCut(i) |
337 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
338 |
> |
endif |
339 |
|
endif |
340 |
|
|
341 |
+ |
|
342 |
|
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
343 |
|
biggestAtypeCutoff = atypeMaxCutoff(i) |
344 |
|
endif |
345 |
+ |
|
346 |
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endif |
347 |
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enddo |
348 |
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|
349 |
< |
nGroupTypes = 0 |
349 |
> |
|
350 |
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|
351 |
|
istart = 1 |
352 |
+ |
jstart = 1 |
353 |
|
#ifdef IS_MPI |
354 |
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iend = nGroupsInRow |
355 |
+ |
jend = nGroupsInCol |
356 |
|
#else |
357 |
|
iend = nGroups |
358 |
+ |
jend = nGroups |
359 |
|
#endif |
360 |
|
|
361 |
|
!! allocate the groupToGtype and gtypeMaxCutoff here. |
362 |
< |
if(.not.allocated(groupToGtype)) then |
363 |
< |
allocate(groupToGtype(iend)) |
364 |
< |
allocate(groupMaxCutoff(iend)) |
365 |
< |
allocate(gtypeMaxCutoff(iend)) |
366 |
< |
groupMaxCutoff = 0.0_dp |
367 |
< |
gtypeMaxCutoff = 0.0_dp |
362 |
> |
if(.not.allocated(groupToGtypeRow)) then |
363 |
> |
! allocate(groupToGtype(iend)) |
364 |
> |
allocate(groupToGtypeRow(iend)) |
365 |
> |
else |
366 |
> |
deallocate(groupToGtypeRow) |
367 |
> |
allocate(groupToGtypeRow(iend)) |
368 |
|
endif |
369 |
+ |
if(.not.allocated(groupMaxCutoffRow)) then |
370 |
+ |
allocate(groupMaxCutoffRow(iend)) |
371 |
+ |
else |
372 |
+ |
deallocate(groupMaxCutoffRow) |
373 |
+ |
allocate(groupMaxCutoffRow(iend)) |
374 |
+ |
end if |
375 |
+ |
|
376 |
+ |
if(.not.allocated(gtypeMaxCutoffRow)) then |
377 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
378 |
+ |
else |
379 |
+ |
deallocate(gtypeMaxCutoffRow) |
380 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
381 |
+ |
endif |
382 |
+ |
|
383 |
+ |
|
384 |
+ |
#ifdef IS_MPI |
385 |
+ |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
386 |
+ |
if(.not.associated(groupToGtypeCol)) then |
387 |
+ |
allocate(groupToGtypeCol(jend)) |
388 |
+ |
else |
389 |
+ |
deallocate(groupToGtypeCol) |
390 |
+ |
allocate(groupToGtypeCol(jend)) |
391 |
+ |
end if |
392 |
+ |
|
393 |
+ |
if(.not.associated(groupToGtypeCol)) then |
394 |
+ |
allocate(groupToGtypeCol(jend)) |
395 |
+ |
else |
396 |
+ |
deallocate(groupToGtypeCol) |
397 |
+ |
allocate(groupToGtypeCol(jend)) |
398 |
+ |
end if |
399 |
+ |
if(.not.associated(gtypeMaxCutoffCol)) then |
400 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
401 |
+ |
else |
402 |
+ |
deallocate(gtypeMaxCutoffCol) |
403 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
404 |
+ |
end if |
405 |
+ |
|
406 |
+ |
groupMaxCutoffCol = 0.0_dp |
407 |
+ |
gtypeMaxCutoffCol = 0.0_dp |
408 |
+ |
|
409 |
+ |
#endif |
410 |
+ |
groupMaxCutoffRow = 0.0_dp |
411 |
+ |
gtypeMaxCutoffRow = 0.0_dp |
412 |
+ |
|
413 |
+ |
|
414 |
|
!! first we do a single loop over the cutoff groups to find the |
415 |
|
!! largest cutoff for any atypes present in this group. We also |
416 |
|
!! create gtypes at this point. |
417 |
|
|
418 |
|
tol = 1.0d-6 |
419 |
< |
|
419 |
> |
nGroupTypesRow = 0 |
420 |
> |
|
421 |
|
do i = istart, iend |
422 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
423 |
< |
groupMaxCutoff(i) = 0.0_dp |
423 |
> |
groupMaxCutoffRow(i) = 0.0_dp |
424 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
425 |
|
atom1 = groupListRow(ia) |
426 |
|
#ifdef IS_MPI |
428 |
|
#else |
429 |
|
me_i = atid(atom1) |
430 |
|
#endif |
431 |
< |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
432 |
< |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
431 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
432 |
> |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
433 |
|
endif |
434 |
|
enddo |
435 |
|
|
436 |
< |
if (nGroupTypes.eq.0) then |
437 |
< |
nGroupTypes = nGroupTypes + 1 |
438 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
439 |
< |
groupToGtype(i) = nGroupTypes |
436 |
> |
if (nGroupTypesRow.eq.0) then |
437 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
438 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
439 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
440 |
|
else |
441 |
|
GtypeFound = .false. |
442 |
< |
do g = 1, nGroupTypes |
443 |
< |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
444 |
< |
groupToGtype(i) = g |
442 |
> |
do g = 1, nGroupTypesRow |
443 |
> |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
444 |
> |
groupToGtypeRow(i) = g |
445 |
|
GtypeFound = .true. |
446 |
|
endif |
447 |
|
enddo |
448 |
|
if (.not.GtypeFound) then |
449 |
< |
nGroupTypes = nGroupTypes + 1 |
450 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
451 |
< |
groupToGtype(i) = nGroupTypes |
449 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
450 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
451 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
452 |
|
endif |
453 |
|
endif |
454 |
|
enddo |
455 |
|
|
456 |
+ |
#ifdef IS_MPI |
457 |
+ |
do j = jstart, jend |
458 |
+ |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
459 |
+ |
groupMaxCutoffCol(j) = 0.0_dp |
460 |
+ |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
461 |
+ |
atom1 = groupListCol(ja) |
462 |
+ |
|
463 |
+ |
me_j = atid_col(atom1) |
464 |
+ |
|
465 |
+ |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
466 |
+ |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
467 |
+ |
endif |
468 |
+ |
enddo |
469 |
+ |
|
470 |
+ |
if (nGroupTypesCol.eq.0) then |
471 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
472 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
473 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
474 |
+ |
else |
475 |
+ |
GtypeFound = .false. |
476 |
+ |
do g = 1, nGroupTypesCol |
477 |
+ |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
478 |
+ |
groupToGtypeCol(j) = g |
479 |
+ |
GtypeFound = .true. |
480 |
+ |
endif |
481 |
+ |
enddo |
482 |
+ |
if (.not.GtypeFound) then |
483 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
484 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
485 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
486 |
+ |
endif |
487 |
+ |
endif |
488 |
+ |
enddo |
489 |
+ |
|
490 |
+ |
#else |
491 |
+ |
! Set pointers to information we just found |
492 |
+ |
nGroupTypesCol = nGroupTypesRow |
493 |
+ |
groupToGtypeCol => groupToGtypeRow |
494 |
+ |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
495 |
+ |
groupMaxCutoffCol => groupMaxCutoffRow |
496 |
+ |
#endif |
497 |
+ |
|
498 |
+ |
|
499 |
+ |
|
500 |
+ |
|
501 |
+ |
|
502 |
|
!! allocate the gtypeCutoffMap here. |
503 |
< |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
503 |
> |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
504 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
505 |
|
!! map between groups of two types |
506 |
< |
|
507 |
< |
do i = 1, nGroupTypes |
508 |
< |
do j = 1, nGroupTypes |
506 |
> |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
507 |
> |
|
508 |
> |
do i = 1, nGroupTypesRow |
509 |
> |
do j = 1, nGroupTypesCol |
510 |
|
|
511 |
|
select case(cutoffPolicy) |
512 |
|
case(TRADITIONAL_CUTOFF_POLICY) |
513 |
< |
thisRcut = maxval(gtypeMaxCutoff) |
513 |
> |
thisRcut = tradRcut |
514 |
|
case(MIX_CUTOFF_POLICY) |
515 |
< |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
515 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
516 |
|
case(MAX_CUTOFF_POLICY) |
517 |
< |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
517 |
> |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
518 |
|
case default |
519 |
|
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
520 |
|
return |
522 |
|
gtypeCutoffMap(i,j)%rcut = thisRcut |
523 |
|
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
524 |
|
skin = defaultRlist - defaultRcut |
525 |
+ |
listSkin = skin ! set neighbor list skin thickness |
526 |
|
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
527 |
|
|
528 |
+ |
! sanity check |
529 |
+ |
|
530 |
+ |
if (haveDefaultCutoffs) then |
531 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
532 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
533 |
+ |
endif |
534 |
+ |
endif |
535 |
|
enddo |
536 |
|
enddo |
537 |
+ |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
538 |
+ |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
539 |
+ |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
540 |
+ |
#ifdef IS_MPI |
541 |
+ |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
542 |
+ |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
543 |
+ |
#endif |
544 |
+ |
groupMaxCutoffCol => null() |
545 |
+ |
gtypeMaxCutoffCol => null() |
546 |
|
|
547 |
|
haveGtypeCutoffMap = .true. |
548 |
|
end subroutine createGtypeCutoffMap |
555 |
|
defaultRsw = defRsw |
556 |
|
defaultRlist = defRlist |
557 |
|
cutoffPolicy = cutPolicy |
558 |
+ |
|
559 |
+ |
haveDefaultCutoffs = .true. |
560 |
|
end subroutine setDefaultCutoffs |
561 |
|
|
562 |
|
subroutine setCutoffPolicy(cutPolicy) |
642 |
|
subroutine init_FF(thisESM, thisStat) |
643 |
|
|
644 |
|
integer, intent(in) :: thisESM |
507 |
– |
real(kind=dp), intent(in) :: dampingAlpha |
645 |
|
integer, intent(out) :: thisStat |
646 |
|
integer :: my_status, nMatches |
647 |
|
integer, pointer :: MatchList(:) => null() |
684 |
|
!! check to make sure the reaction field setting makes sense |
685 |
|
|
686 |
|
if (FF_uses_Dipoles) then |
687 |
< |
if (electrostaticSummationMethod == 3) then |
687 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
688 |
|
dielect = getDielect() |
689 |
|
call initialize_rf(dielect) |
690 |
|
endif |
691 |
|
else |
692 |
< |
if (electrostaticSummationMethod == 3) then |
692 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
693 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
694 |
|
thisStat = -1 |
695 |
|
haveSaneForceField = .false. |
749 |
|
|
750 |
|
!! Stress Tensor |
751 |
|
real( kind = dp), dimension(9) :: tau |
752 |
< |
real ( kind = dp ) :: pot |
752 |
> |
real ( kind = dp ),dimension(POT_ARRAY_SIZE) :: pot |
753 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
754 |
|
logical :: do_pot |
755 |
|
logical :: do_stress |
756 |
|
logical :: in_switching_region |
757 |
|
#ifdef IS_MPI |
758 |
< |
real( kind = DP ) :: pot_local |
758 |
> |
real( kind = DP ), dimension(POT_ARRAY_SIZE) :: pot_local |
759 |
|
integer :: nAtomsInRow |
760 |
|
integer :: nAtomsInCol |
761 |
|
integer :: nprocs |
780 |
|
integer :: propPack_i, propPack_j |
781 |
|
integer :: loopStart, loopEnd, loop |
782 |
|
integer :: iHash |
783 |
< |
real(kind=dp) :: listSkin = 1.0 |
783 |
> |
|
784 |
|
|
785 |
|
!! initialize local variables |
786 |
|
|
905 |
|
me_j = atid(j) |
906 |
|
call get_interatomic_vector(q_group(:,i), & |
907 |
|
q_group(:,j), d_grp, rgrpsq) |
908 |
< |
#endif |
908 |
> |
#endif |
909 |
|
|
910 |
< |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
910 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
911 |
|
if (update_nlist) then |
912 |
|
nlist = nlist + 1 |
913 |
|
|
1028 |
|
endif |
1029 |
|
end if |
1030 |
|
enddo |
1031 |
+ |
|
1032 |
|
enddo outer |
1033 |
|
|
1034 |
|
if (update_nlist) then |
1108 |
|
|
1109 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1110 |
|
|
1111 |
< |
if (electrostaticSummationMethod == 3) then |
1111 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1112 |
|
|
1113 |
|
#ifdef IS_MPI |
1114 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1139 |
|
!! potential and torques: |
1140 |
|
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1141 |
|
#ifdef IS_MPI |
1142 |
< |
pot_local = pot_local + rfpot |
1142 |
> |
pot_local(RF_POT) = pot_local(RF_POT) + rfpot |
1143 |
|
#else |
1144 |
< |
pot = pot + rfpot |
1144 |
> |
pot(RF_POT) = pot(RF_POT) + rfpot |
1145 |
|
|
1146 |
|
#endif |
1147 |
|
endif |
1153 |
|
#ifdef IS_MPI |
1154 |
|
|
1155 |
|
if (do_pot) then |
1156 |
< |
pot = pot + pot_local |
1156 |
> |
pot(1:SIZE_POT_ARRAY) = pot(1:SIZE_POT_ARRAY) & |
1157 |
> |
+ pot_local(1:SIZE_POT_ARRAY) |
1158 |
|
!! we assume the c code will do the allreduce to get the total potential |
1159 |
|
!! we could do it right here if we needed to... |
1160 |
|
endif |
1180 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1181 |
|
eFrame, A, f, t, pot, vpair, fpair) |
1182 |
|
|
1183 |
< |
real( kind = dp ) :: pot, vpair, sw |
1183 |
> |
real( kind = dp ) :: vpair, sw |
1184 |
> |
real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot |
1185 |
|
real( kind = dp ), dimension(3) :: fpair |
1186 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1187 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1213 |
|
iHash = InteractionHash(me_i, me_j) |
1214 |
|
|
1215 |
|
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1216 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1216 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(LJ_POT), f, do_pot) |
1217 |
|
endif |
1218 |
|
|
1219 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1220 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1221 |
< |
pot, eFrame, f, t, do_pot) |
1221 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1222 |
|
|
1223 |
< |
if (electrostaticSummationMethod == 3) then |
1223 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1224 |
|
|
1225 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
1226 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
1231 |
|
|
1232 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1233 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1234 |
< |
pot, A, f, t, do_pot) |
1234 |
> |
pot(STICKY_POT), A, f, t, do_pot) |
1235 |
|
endif |
1236 |
|
|
1237 |
|
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1238 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1239 |
< |
pot, A, f, t, do_pot) |
1239 |
> |
pot(STICKYPOWER_POT), A, f, t, do_pot) |
1240 |
|
endif |
1241 |
|
|
1242 |
|
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1243 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1244 |
< |
pot, A, f, t, do_pot) |
1244 |
> |
pot(GAYBERNE_POT), A, f, t, do_pot) |
1245 |
|
endif |
1246 |
|
|
1247 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1248 |
|
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1249 |
< |
! pot, A, f, t, do_pot) |
1249 |
> |
! pot(GAYBERNE_LJ_POT), A, f, t, do_pot) |
1250 |
|
endif |
1251 |
|
|
1252 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1253 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1253 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(EAM_POT), f, & |
1254 |
|
do_pot) |
1255 |
|
endif |
1256 |
|
|
1257 |
|
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1258 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1259 |
< |
pot, A, f, t, do_pot) |
1259 |
> |
pot(SHAPE_POT), A, f, t, do_pot) |
1260 |
|
endif |
1261 |
|
|
1262 |
|
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1263 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1264 |
< |
pot, A, f, t, do_pot) |
1264 |
> |
pot(SHAPE_LJ_POT), A, f, t, do_pot) |
1265 |
|
endif |
1266 |
|
|
1267 |
|
end subroutine do_pair |
1269 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1270 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
1271 |
|
|
1272 |
< |
real( kind = dp ) :: pot, sw |
1272 |
> |
real( kind = dp ) :: sw |
1273 |
> |
real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot |
1274 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1275 |
|
real (kind=dp), dimension(9,nLocal) :: A |
1276 |
|
real (kind=dp), dimension(3,nLocal) :: f |
1305 |
|
|
1306 |
|
subroutine do_preforce(nlocal,pot) |
1307 |
|
integer :: nlocal |
1308 |
< |
real( kind = dp ) :: pot |
1308 |
> |
real( kind = dp ),dimension(POT_ARRAY_SIZE) :: pot |
1309 |
|
|
1310 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1311 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
1311 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(EAM_POT)) |
1312 |
|
endif |
1313 |
|
|
1314 |
|
|
1503 |
|
|
1504 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1505 |
|
logical :: doesit |
1506 |
< |
if (electrostaticSummationMethod == 3) doesit = .true. |
1506 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1507 |
|
end function FF_RequiresPostpairCalc |
1508 |
|
|
1509 |
|
#ifdef PROFILE |