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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @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 $ |
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> |
!! @version $Id: doForces.F90,v 1.63 2005-10-26 23:31:18 chrisfen Exp $, $Date: 2005-10-26 23:31:18 $, $Name: not supported by cvs2svn $, $Revision: 1.63 $ |
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module doForces |
| 58 |
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use lj |
| 59 |
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use sticky |
| 60 |
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use electrostatic_module |
| 61 |
< |
use reaction_field_module |
| 62 |
< |
use gb_pair |
| 61 |
> |
use gayberne |
| 62 |
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use shapes |
| 63 |
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use vector_class |
| 64 |
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use eam |
| 74 |
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#include "UseTheForce/fSwitchingFunction.h" |
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#include "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 85 |
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logical, save :: haveSaneForceField = .false. |
| 86 |
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logical, save :: haveInteractionHash = .false. |
| 87 |
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logical, save :: haveGtypeCutoffMap = .false. |
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+ |
logical, save :: haveDefaultCutoffs = .false. |
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logical, save :: haveRlist = .false. |
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|
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logical, save :: FF_uses_DirectionalAtoms |
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! Bit hash to determine pair-pair interactions. |
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integer, dimension(:,:), allocatable :: InteractionHash |
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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 |
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> |
real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
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> |
real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
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> |
|
| 129 |
> |
integer, dimension(:), allocatable, target :: groupToGtypeRow |
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> |
integer, dimension(:), pointer :: groupToGtypeCol => null() |
| 131 |
> |
|
| 132 |
> |
real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
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> |
real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
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type ::gtypeCutoffs |
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real(kind=dp) :: rcut |
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real(kind=dp) :: rcutsq |
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|
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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+ |
real(kind=dp),save :: listSkin |
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contains |
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if (.not. allocated(InteractionHash)) then |
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allocate(InteractionHash(nAtypes,nAtypes)) |
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+ |
else |
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+ |
deallocate(InteractionHash) |
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+ |
allocate(InteractionHash(nAtypes,nAtypes)) |
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endif |
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|
| 192 |
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if (.not. allocated(atypeMaxCutoff)) then |
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allocate(atypeMaxCutoff(nAtypes)) |
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+ |
else |
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+ |
deallocate(atypeMaxCutoff) |
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+ |
allocate(atypeMaxCutoff(nAtypes)) |
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endif |
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do i = 1, nAtypes |
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logical :: GtypeFound |
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|
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
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< |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
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> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
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integer :: nGroupsInRow |
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< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
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> |
integer :: nGroupsInCol |
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> |
integer :: nGroupTypesRow,nGroupTypesCol |
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> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
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real(kind=dp) :: biggestAtypeCutoff |
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stat = 0 |
| 288 |
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endif |
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#ifdef IS_MPI |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
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+ |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
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#endif |
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nAtypes = getSize(atypes) |
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! Set all of the initial cutoffs to zero. |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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|
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|
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< |
if (i_is_LJ) then |
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< |
thisRcut = getSigma(i) * 2.5_dp |
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< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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< |
endif |
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< |
if (i_is_Elect) then |
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< |
thisRcut = defaultRcut |
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< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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< |
endif |
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< |
if (i_is_Sticky) then |
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< |
thisRcut = getStickyCut(i) |
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< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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< |
endif |
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< |
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 |
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< |
thisRcut = getGayBerneCut(i) |
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< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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< |
endif |
| 327 |
< |
if (i_is_EAM) then |
| 328 |
< |
thisRcut = getEAMCut(i) |
| 329 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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< |
endif |
| 331 |
< |
if (i_is_Shape) then |
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< |
thisRcut = getShapeCut(i) |
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< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
if (haveDefaultCutoffs) then |
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> |
atypeMaxCutoff(i) = defaultRcut |
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> |
else |
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> |
if (i_is_LJ) then |
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> |
thisRcut = getSigma(i) * 2.5_dp |
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> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
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> |
if (i_is_Elect) then |
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> |
thisRcut = defaultRcut |
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> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
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> |
if (i_is_Sticky) then |
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> |
thisRcut = getStickyCut(i) |
| 320 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
| 322 |
> |
if (i_is_StickyP) then |
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> |
thisRcut = getStickyPowerCut(i) |
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> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
| 326 |
> |
if (i_is_GB) then |
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> |
thisRcut = getGayBerneCut(i) |
| 328 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
| 330 |
> |
if (i_is_EAM) then |
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> |
thisRcut = getEAMCut(i) |
| 332 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
| 334 |
> |
if (i_is_Shape) then |
| 335 |
> |
thisRcut = getShapeCut(i) |
| 336 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 337 |
> |
endif |
| 338 |
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endif |
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|
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+ |
|
| 341 |
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if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
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biggestAtypeCutoff = atypeMaxCutoff(i) |
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endif |
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+ |
|
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endif |
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enddo |
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< |
nGroupTypes = 0 |
| 348 |
> |
|
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istart = 1 |
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+ |
jstart = 1 |
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#ifdef IS_MPI |
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iend = nGroupsInRow |
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+ |
jend = nGroupsInCol |
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#else |
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iend = nGroups |
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+ |
jend = nGroups |
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#endif |
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|
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!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 361 |
< |
if(.not.allocated(groupToGtype)) then |
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< |
allocate(groupToGtype(iend)) |
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< |
allocate(groupMaxCutoff(iend)) |
| 364 |
< |
allocate(gtypeMaxCutoff(iend)) |
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< |
groupMaxCutoff = 0.0_dp |
| 366 |
< |
gtypeMaxCutoff = 0.0_dp |
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> |
if(.not.allocated(groupToGtypeRow)) then |
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> |
! allocate(groupToGtype(iend)) |
| 363 |
> |
allocate(groupToGtypeRow(iend)) |
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> |
else |
| 365 |
> |
deallocate(groupToGtypeRow) |
| 366 |
> |
allocate(groupToGtypeRow(iend)) |
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|
endif |
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+ |
if(.not.allocated(groupMaxCutoffRow)) then |
| 369 |
+ |
allocate(groupMaxCutoffRow(iend)) |
| 370 |
+ |
else |
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+ |
deallocate(groupMaxCutoffRow) |
| 372 |
+ |
allocate(groupMaxCutoffRow(iend)) |
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+ |
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 |
+ |
|
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+ |
|
| 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 |
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|
| 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) |
| 641 |
|
subroutine init_FF(thisESM, thisStat) |
| 642 |
|
|
| 643 |
|
integer, intent(in) :: thisESM |
| 507 |
– |
real(kind=dp), intent(in) :: dampingAlpha |
| 644 |
|
integer, intent(out) :: thisStat |
| 645 |
|
integer :: my_status, nMatches |
| 646 |
|
integer, pointer :: MatchList(:) => null() |
| 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 == 3) then |
| 551 |
– |
dielect = getDielect() |
| 552 |
– |
call initialize_rf(dielect) |
| 553 |
– |
endif |
| 554 |
– |
else |
| 555 |
– |
if (electrostaticSummationMethod == 3) 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 |
| 688 |
|
haveSaneForceField = .false. |
| 689 |
|
return |
| 690 |
|
end if |
| 571 |
– |
endif |
| 572 |
– |
|
| 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 |
| 691 |
|
endif |
| 692 |
|
|
| 693 |
|
if (.not. haveNeighborList) then |
| 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 |
| 744 |
|
integer :: nlist |
| 745 |
|
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
| 746 |
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
| 747 |
+ |
real( kind = DP ) :: rVal |
| 748 |
|
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
| 749 |
|
real(kind=dp) :: rfpot, mu_i, virial |
| 750 |
|
integer :: me_i, me_j, n_in_i, n_in_j |
| 755 |
|
integer :: propPack_i, propPack_j |
| 756 |
|
integer :: loopStart, loopEnd, loop |
| 757 |
|
integer :: iHash |
| 758 |
< |
real(kind=dp) :: listSkin = 1.0 |
| 758 |
> |
integer :: i1 |
| 759 |
> |
logical :: indirect_only |
| 760 |
> |
|
| 761 |
|
|
| 762 |
|
!! initialize local variables |
| 763 |
|
|
| 882 |
|
me_j = atid(j) |
| 883 |
|
call get_interatomic_vector(q_group(:,i), & |
| 884 |
|
q_group(:,j), d_grp, rgrpsq) |
| 885 |
< |
#endif |
| 885 |
> |
#endif |
| 886 |
|
|
| 887 |
< |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
| 887 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
| 888 |
|
if (update_nlist) then |
| 889 |
|
nlist = nlist + 1 |
| 890 |
|
|
| 923 |
|
|
| 924 |
|
atom2 = groupListCol(jb) |
| 925 |
|
|
| 926 |
< |
if (skipThisPair(atom1, atom2)) cycle inner |
| 926 |
> |
indirect_only = .false. |
| 927 |
> |
|
| 928 |
> |
if (skipThisPair(atom1, atom2)) then |
| 929 |
> |
if (electrostaticSummationMethod.ne.REACTION_FIELD) then |
| 930 |
> |
cycle inner |
| 931 |
> |
else |
| 932 |
> |
indirect_only = .true. |
| 933 |
> |
endif |
| 934 |
> |
endif |
| 935 |
> |
|
| 936 |
|
|
| 937 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 938 |
|
d_atm(1:3) = d_grp(1:3) |
| 960 |
|
else |
| 961 |
|
#ifdef IS_MPI |
| 962 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 963 |
< |
do_pot, & |
| 964 |
< |
eFrame, A, f, t, pot_local, vpair, fpair) |
| 963 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
| 964 |
> |
fpair, d_grp, rgrp, indirect_only) |
| 965 |
|
#else |
| 966 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 967 |
< |
do_pot, & |
| 968 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
| 967 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
| 968 |
> |
d_grp, rgrp, indirect_only) |
| 969 |
|
#endif |
| 970 |
|
|
| 971 |
|
vij = vij + vpair |
| 1014 |
|
endif |
| 1015 |
|
end if |
| 1016 |
|
enddo |
| 1017 |
+ |
|
| 1018 |
|
enddo outer |
| 1019 |
|
|
| 1020 |
|
if (update_nlist) then |
| 1074 |
|
|
| 1075 |
|
if (do_pot) then |
| 1076 |
|
! scatter/gather pot_row into the members of my column |
| 1077 |
< |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
| 1078 |
< |
|
| 1077 |
> |
do i = 1,LR_POT_TYPES |
| 1078 |
> |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
| 1079 |
> |
end do |
| 1080 |
|
! scatter/gather pot_local into all other procs |
| 1081 |
|
! add resultant to get total pot |
| 1082 |
|
do i = 1, nlocal |
| 1083 |
< |
pot_local = pot_local + pot_Temp(i) |
| 1083 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
| 1084 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
| 1085 |
|
enddo |
| 1086 |
|
|
| 1087 |
|
pot_Temp = 0.0_DP |
| 1088 |
< |
|
| 1089 |
< |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
| 1088 |
> |
do i = 1,LR_POT_TYPES |
| 1089 |
> |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
| 1090 |
> |
end do |
| 1091 |
|
do i = 1, nlocal |
| 1092 |
< |
pot_local = pot_local + pot_Temp(i) |
| 1092 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
| 1093 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
| 1094 |
|
enddo |
| 1095 |
|
|
| 1096 |
|
endif |
| 1097 |
|
#endif |
| 1098 |
|
|
| 1099 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 1099 |
> |
if (SIM_requires_postpair_calc) then |
| 1100 |
> |
do i = 1, nlocal |
| 1101 |
> |
|
| 1102 |
> |
! we loop only over the local atoms, so we don't need row and column |
| 1103 |
> |
! lookups for the types |
| 1104 |
> |
|
| 1105 |
> |
me_i = atid(i) |
| 1106 |
> |
|
| 1107 |
> |
! is the atom electrostatic? See if it would have an |
| 1108 |
> |
! electrostatic interaction with itself |
| 1109 |
> |
iHash = InteractionHash(me_i,me_i) |
| 1110 |
|
|
| 1111 |
< |
if (electrostaticSummationMethod == 3) then |
| 974 |
< |
|
| 1111 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1112 |
|
#ifdef IS_MPI |
| 1113 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1114 |
< |
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) |
| 1113 |
> |
call rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
| 1114 |
> |
t, do_pot) |
| 1115 |
|
#else |
| 1116 |
< |
me_i = atid(i) |
| 1116 |
> |
call rf_self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
| 1117 |
> |
t, do_pot) |
| 1118 |
|
#endif |
| 1119 |
< |
iHash = InteractionHash(me_i,me_j) |
| 1120 |
< |
|
| 1121 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1119 |
> |
endif |
| 1120 |
> |
|
| 1121 |
> |
! loop over the excludes to accumulate any additional RF components |
| 1122 |
|
|
| 1123 |
< |
mu_i = getDipoleMoment(me_i) |
| 1124 |
< |
|
| 1125 |
< |
!! The reaction field needs to include a self contribution |
| 1126 |
< |
!! to the field: |
| 1127 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
| 1128 |
< |
!! Get the reaction field contribution to the |
| 1129 |
< |
!! potential and torques: |
| 1130 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
| 1123 |
> |
do i1 = 1, nSkipsForAtom(i) |
| 1124 |
> |
j = skipsForAtom(i, i1) |
| 1125 |
> |
|
| 1126 |
> |
! prevent overcounting of the skips |
| 1127 |
> |
if (i.lt.j) then |
| 1128 |
> |
call get_interatomic_vector(q(:,i), & |
| 1129 |
> |
q(:,j), d_atm, ratmsq) |
| 1130 |
> |
rVal = dsqrt(ratmsq) |
| 1131 |
> |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
| 1132 |
> |
in_switching_region) |
| 1133 |
|
#ifdef IS_MPI |
| 1134 |
< |
pot_local = pot_local + rfpot |
| 1134 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, vpair, & |
| 1135 |
> |
pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
| 1136 |
|
#else |
| 1137 |
< |
pot = pot + rfpot |
| 1138 |
< |
|
| 1137 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, vpair, & |
| 1138 |
> |
pot(ELECTROSTATIC_POT), f, t, do_pot) |
| 1139 |
|
#endif |
| 1140 |
|
endif |
| 1141 |
|
enddo |
| 1142 |
< |
endif |
| 1142 |
> |
enddo |
| 1143 |
|
endif |
| 1144 |
< |
|
| 1014 |
< |
|
| 1144 |
> |
|
| 1145 |
|
#ifdef IS_MPI |
| 1146 |
< |
|
| 1146 |
> |
|
| 1147 |
|
if (do_pot) then |
| 1148 |
< |
pot = pot + pot_local |
| 1149 |
< |
!! 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... |
| 1148 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
| 1149 |
> |
mpi_comm_world,mpi_err) |
| 1150 |
|
endif |
| 1151 |
< |
|
| 1151 |
> |
|
| 1152 |
|
if (do_stress) then |
| 1153 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 1154 |
|
mpi_comm_world,mpi_err) |
| 1155 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 1156 |
|
mpi_comm_world,mpi_err) |
| 1157 |
|
endif |
| 1158 |
< |
|
| 1158 |
> |
|
| 1159 |
|
#else |
| 1160 |
< |
|
| 1160 |
> |
|
| 1161 |
|
if (do_stress) then |
| 1162 |
|
tau = tau_Temp |
| 1163 |
|
virial = virial_Temp |
| 1164 |
|
endif |
| 1165 |
< |
|
| 1165 |
> |
|
| 1166 |
|
#endif |
| 1167 |
< |
|
| 1167 |
> |
|
| 1168 |
|
end subroutine do_force_loop |
| 1169 |
|
|
| 1170 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 1171 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
| 1171 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, indirect_only) |
| 1172 |
|
|
| 1173 |
< |
real( kind = dp ) :: pot, vpair, sw |
| 1173 |
> |
real( kind = dp ) :: vpair, sw |
| 1174 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1175 |
|
real( kind = dp ), dimension(3) :: fpair |
| 1176 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 1177 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1180 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 1181 |
|
|
| 1182 |
|
logical, intent(inout) :: do_pot |
| 1183 |
+ |
logical, intent(inout) :: indirect_only |
| 1184 |
|
integer, intent(in) :: i, j |
| 1185 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1186 |
< |
real ( kind = dp ) :: r |
| 1186 |
> |
real ( kind = dp ), intent(inout) :: r_grp |
| 1187 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 1188 |
+ |
real ( kind = dp ), intent(inout) :: d_grp(3) |
| 1189 |
+ |
real ( kind = dp ) :: r |
| 1190 |
|
integer :: me_i, me_j |
| 1191 |
|
|
| 1192 |
|
integer :: iHash |
| 1205 |
|
|
| 1206 |
|
iHash = InteractionHash(me_i, me_j) |
| 1207 |
|
|
| 1208 |
< |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
| 1209 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1210 |
< |
endif |
| 1211 |
< |
|
| 1079 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1080 |
< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1081 |
< |
pot, eFrame, f, t, do_pot) |
| 1082 |
< |
|
| 1083 |
< |
if (electrostaticSummationMethod == 3) 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) |
| 1208 |
> |
if (indirect_only) then |
| 1209 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1210 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1211 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, indirect_only) |
| 1212 |
|
endif |
| 1213 |
< |
|
| 1214 |
< |
endif |
| 1215 |
< |
|
| 1216 |
< |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1217 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1218 |
< |
pot, A, f, t, do_pot) |
| 1095 |
< |
endif |
| 1096 |
< |
|
| 1097 |
< |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
| 1098 |
< |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1099 |
< |
pot, A, f, t, do_pot) |
| 1100 |
< |
endif |
| 1101 |
< |
|
| 1102 |
< |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
| 1103 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1104 |
< |
pot, A, f, t, do_pot) |
| 1105 |
< |
endif |
| 1106 |
< |
|
| 1107 |
< |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1108 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1109 |
< |
! pot, A, f, t, do_pot) |
| 1110 |
< |
endif |
| 1111 |
< |
|
| 1112 |
< |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1113 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 1114 |
< |
do_pot) |
| 1115 |
< |
endif |
| 1213 |
> |
else |
| 1214 |
> |
|
| 1215 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
| 1216 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1217 |
> |
pot(VDW_POT), f, do_pot) |
| 1218 |
> |
endif |
| 1219 |
|
|
| 1220 |
< |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
| 1221 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1222 |
< |
pot, A, f, t, do_pot) |
| 1223 |
< |
endif |
| 1224 |
< |
|
| 1225 |
< |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1226 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1227 |
< |
pot, A, f, t, do_pot) |
| 1220 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1221 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1222 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, indirect_only) |
| 1223 |
> |
endif |
| 1224 |
> |
|
| 1225 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1226 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1227 |
> |
pot(HB_POT), A, f, t, do_pot) |
| 1228 |
> |
endif |
| 1229 |
> |
|
| 1230 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
| 1231 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1232 |
> |
pot(HB_POT), A, f, t, do_pot) |
| 1233 |
> |
endif |
| 1234 |
> |
|
| 1235 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
| 1236 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1237 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1238 |
> |
endif |
| 1239 |
> |
|
| 1240 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1241 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1242 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1243 |
> |
endif |
| 1244 |
> |
|
| 1245 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1246 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1247 |
> |
pot(METALLIC_POT), f, do_pot) |
| 1248 |
> |
endif |
| 1249 |
> |
|
| 1250 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
| 1251 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1252 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1253 |
> |
endif |
| 1254 |
> |
|
| 1255 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1256 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1257 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1258 |
> |
endif |
| 1259 |
|
endif |
| 1260 |
|
|
| 1261 |
|
end subroutine do_pair |
| 1263 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1264 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
| 1265 |
|
|
| 1266 |
< |
real( kind = dp ) :: pot, sw |
| 1266 |
> |
real( kind = dp ) :: sw |
| 1267 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1268 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1269 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 1270 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 1299 |
|
|
| 1300 |
|
subroutine do_preforce(nlocal,pot) |
| 1301 |
|
integer :: nlocal |
| 1302 |
< |
real( kind = dp ) :: pot |
| 1302 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
| 1303 |
|
|
| 1304 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1305 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 1305 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
| 1306 |
|
endif |
| 1307 |
|
|
| 1308 |
|
|
| 1495 |
|
doesit = FF_uses_EAM |
| 1496 |
|
end function FF_RequiresPrepairCalc |
| 1497 |
|
|
| 1363 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
| 1364 |
– |
logical :: doesit |
| 1365 |
– |
if (electrostaticSummationMethod == 3) doesit = .true. |
| 1366 |
– |
end function FF_RequiresPostpairCalc |
| 1367 |
– |
|
| 1498 |
|
#ifdef PROFILE |
| 1499 |
|
function getforcetime() result(totalforcetime) |
| 1500 |
|
real(kind=dp) :: totalforcetime |
