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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 1.28 2005-08-09 22:33:37 gezelter Exp $, $Date: 2005-08-09 22:33:37 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $ |
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!! @version $Id: doForces.F90,v 1.60 2005-10-18 15:01:42 chrisfen Exp $, $Date: 2005-10-18 15:01:42 $, $Name: not supported by cvs2svn $, $Revision: 1.60 $ |
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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 |
62 |
< |
use gb_pair |
61 |
> |
use gayberne |
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use shapes |
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use vector_class |
64 |
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use eam |
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#define __FORTRAN90 |
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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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|
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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|
85 |
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logical, save :: haveSaneForceField = .false. |
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logical, save :: haveInteractionHash = .false. |
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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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logical, save :: FF_uses_Dipoles |
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logical, save :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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logical, save :: FF_uses_RF |
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|
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logical, save :: SIM_uses_DirectionalAtoms |
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logical, save :: SIM_uses_EAM |
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logical, save :: SIM_uses_RF |
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logical, save :: SIM_requires_postpair_calc |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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|
102 |
+ |
integer, save :: electrostaticSummationMethod |
103 |
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|
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public :: init_FF |
105 |
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public :: setDefaultCutoffs |
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public :: do_force_loop |
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public :: createInteractionHash |
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public :: createGtypeCutoffMap |
109 |
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public :: getStickyCut |
110 |
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public :: getStickyPowerCut |
111 |
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public :: getGayBerneCut |
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public :: getEAMCut |
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public :: getShapeCut |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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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 |
126 |
> |
real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
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real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
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|
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integer, dimension(:), allocatable, target :: groupToGtypeRow |
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integer, dimension(:), pointer :: groupToGtypeCol => null() |
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> |
|
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real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
133 |
> |
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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real(kind=dp) :: rlistsq |
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end type gtypeCutoffs |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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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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logical :: j_is_GB |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
168 |
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|
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real(kind=dp) :: myRcut |
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|
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status = 0 |
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if (.not. associated(atypes)) then |
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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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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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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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|
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if (i_is_LJ) then |
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thisCut = getDefaultLJCutoff(i) |
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if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
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endif |
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|
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|
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|
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do j = i, nAtypes |
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iHash = 0 |
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haveInteractionHash = .true. |
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end subroutine createInteractionHash |
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subroutine createGtypeCutoffMap(defaultRcut, defaultSkinThickness, stat) |
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subroutine createGtypeCutoffMap(stat) |
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|
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real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
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integer, intent(out) :: stat |
262 |
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integer, intent(out), optional :: stat |
263 |
> |
logical :: i_is_LJ |
264 |
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logical :: i_is_Elect |
265 |
> |
logical :: i_is_Sticky |
266 |
> |
logical :: i_is_StickyP |
267 |
> |
logical :: i_is_GB |
268 |
> |
logical :: i_is_EAM |
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> |
logical :: i_is_Shape |
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> |
logical :: GtypeFound |
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|
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< |
integer :: myStatus, nAtypes |
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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, ja, n_in_j,me_j |
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integer :: nGroupsInRow |
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> |
integer :: nGroupsInCol |
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> |
integer :: nGroupTypesRow,nGroupTypesCol |
277 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
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> |
real(kind=dp) :: biggestAtypeCutoff |
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|
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stat = 0 |
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if (.not. haveInteractionHash) then |
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return |
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endif |
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endif |
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> |
#ifdef IS_MPI |
290 |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
291 |
> |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
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> |
#endif |
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nAtypes = getSize(atypes) |
294 |
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|
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> |
! Set all of the initial cutoffs to zero. |
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> |
atypeMaxCutoff = 0.0_dp |
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do i = 1, nAtypes |
297 |
< |
|
298 |
< |
atypeMaxCutoff(i) = |
297 |
> |
if (SimHasAtype(i)) then |
298 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
299 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
300 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
301 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
302 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
303 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
304 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
305 |
> |
|
306 |
> |
|
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 |
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|
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+ |
endif |
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enddo |
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|
348 |
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|
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|
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+ |
istart = 1 |
351 |
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jstart = 1 |
352 |
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#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(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 |
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|
382 |
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|
383 |
< |
haveGtypeCutoffMap = .true. |
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 |
> |
nGroupTypesRow = 0 |
419 |
> |
|
420 |
> |
do i = istart, iend |
421 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
422 |
> |
groupMaxCutoffRow(i) = 0.0_dp |
423 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
424 |
> |
atom1 = groupListRow(ia) |
425 |
> |
#ifdef IS_MPI |
426 |
> |
me_i = atid_row(atom1) |
427 |
> |
#else |
428 |
> |
me_i = atid(atom1) |
429 |
> |
#endif |
430 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
431 |
> |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
432 |
> |
endif |
433 |
> |
enddo |
434 |
> |
|
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, 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 |
> |
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(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 |
> |
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 = tradRcut |
513 |
> |
case(MIX_CUTOFF_POLICY) |
514 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
515 |
> |
case(MAX_CUTOFF_POLICY) |
516 |
> |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
517 |
> |
case default |
518 |
> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
519 |
> |
return |
520 |
> |
end select |
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 |
548 |
|
|
549 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
550 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
551 |
+ |
integer, intent(in) :: cutPolicy |
552 |
+ |
|
553 |
+ |
defaultRcut = defRcut |
554 |
+ |
defaultRsw = defRsw |
555 |
+ |
defaultRlist = defRlist |
556 |
+ |
cutoffPolicy = cutPolicy |
557 |
+ |
|
558 |
+ |
haveDefaultCutoffs = .true. |
559 |
+ |
end subroutine setDefaultCutoffs |
560 |
+ |
|
561 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
562 |
+ |
|
563 |
+ |
integer, intent(in) :: cutPolicy |
564 |
+ |
cutoffPolicy = cutPolicy |
565 |
+ |
call createGtypeCutoffMap() |
566 |
+ |
end subroutine setCutoffPolicy |
567 |
+ |
|
568 |
+ |
|
569 |
|
subroutine setSimVariables() |
570 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
571 |
|
SIM_uses_EAM = SimUsesEAM() |
274 |
– |
SIM_uses_RF = SimUsesRF() |
572 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
573 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
574 |
|
SIM_uses_PBC = SimUsesPBC() |
609 |
|
call setSimVariables() |
610 |
|
endif |
611 |
|
|
612 |
< |
if (.not. haveRlist) then |
613 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
614 |
< |
error = -1 |
615 |
< |
return |
616 |
< |
endif |
612 |
> |
! if (.not. haveRlist) then |
613 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
614 |
> |
! error = -1 |
615 |
> |
! return |
616 |
> |
! endif |
617 |
|
|
618 |
|
if (.not. haveNeighborList) then |
619 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
638 |
|
end subroutine doReadyCheck |
639 |
|
|
640 |
|
|
641 |
< |
subroutine init_FF(use_RF_c, thisStat) |
641 |
> |
subroutine init_FF(thisESM, thisStat) |
642 |
|
|
643 |
< |
logical, intent(in) :: use_RF_c |
347 |
< |
|
643 |
> |
integer, intent(in) :: thisESM |
644 |
|
integer, intent(out) :: thisStat |
645 |
|
integer :: my_status, nMatches |
646 |
|
integer, pointer :: MatchList(:) => null() |
649 |
|
!! assume things are copacetic, unless they aren't |
650 |
|
thisStat = 0 |
651 |
|
|
652 |
< |
!! Fortran's version of a cast: |
357 |
< |
FF_uses_RF = use_RF_c |
652 |
> |
electrostaticSummationMethod = thisESM |
653 |
|
|
654 |
|
!! init_FF is called *after* all of the atom types have been |
655 |
|
!! defined in atype_module using the new_atype subroutine. |
680 |
|
|
681 |
|
haveSaneForceField = .true. |
682 |
|
|
388 |
– |
!! check to make sure the FF_uses_RF setting makes sense |
389 |
– |
|
390 |
– |
if (FF_uses_Dipoles) then |
391 |
– |
if (FF_uses_RF) then |
392 |
– |
dielect = getDielect() |
393 |
– |
call initialize_rf(dielect) |
394 |
– |
endif |
395 |
– |
else |
396 |
– |
if (FF_uses_RF) then |
397 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
398 |
– |
thisStat = -1 |
399 |
– |
haveSaneForceField = .false. |
400 |
– |
return |
401 |
– |
endif |
402 |
– |
endif |
403 |
– |
|
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 |
|
|
414 |
– |
if (FF_uses_GayBerne) then |
415 |
– |
call check_gb_pair_FF(my_status) |
416 |
– |
if (my_status .ne. 0) then |
417 |
– |
thisStat = -1 |
418 |
– |
haveSaneForceField = .false. |
419 |
– |
return |
420 |
– |
endif |
421 |
– |
endif |
422 |
– |
|
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 |
> |
|
758 |
|
|
759 |
|
!! initialize local variables |
760 |
|
|
845 |
|
#endif |
846 |
|
outer: do i = istart, iend |
847 |
|
|
578 |
– |
#ifdef IS_MPI |
579 |
– |
me_i = atid_row(i) |
580 |
– |
#else |
581 |
– |
me_i = atid(i) |
582 |
– |
#endif |
583 |
– |
|
848 |
|
if (update_nlist) point(i) = nlist + 1 |
849 |
|
|
850 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
879 |
|
me_j = atid(j) |
880 |
|
call get_interatomic_vector(q_group(:,i), & |
881 |
|
q_group(:,j), d_grp, rgrpsq) |
882 |
< |
#endif |
882 |
> |
#endif |
883 |
|
|
884 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
884 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
885 |
|
if (update_nlist) then |
886 |
|
nlist = nlist + 1 |
887 |
|
|
1002 |
|
endif |
1003 |
|
end if |
1004 |
|
enddo |
1005 |
+ |
|
1006 |
|
enddo outer |
1007 |
|
|
1008 |
|
if (update_nlist) then |
1062 |
|
|
1063 |
|
if (do_pot) then |
1064 |
|
! scatter/gather pot_row into the members of my column |
1065 |
< |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
1066 |
< |
|
1065 |
> |
do i = 1,LR_POT_TYPES |
1066 |
> |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1067 |
> |
end do |
1068 |
|
! scatter/gather pot_local into all other procs |
1069 |
|
! add resultant to get total pot |
1070 |
|
do i = 1, nlocal |
1071 |
< |
pot_local = pot_local + pot_Temp(i) |
1071 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1072 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1073 |
|
enddo |
1074 |
|
|
1075 |
|
pot_Temp = 0.0_DP |
1076 |
< |
|
1077 |
< |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
1076 |
> |
do i = 1,LR_POT_TYPES |
1077 |
> |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1078 |
> |
end do |
1079 |
|
do i = 1, nlocal |
1080 |
< |
pot_local = pot_local + pot_Temp(i) |
1080 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1081 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1082 |
|
enddo |
1083 |
|
|
1084 |
|
endif |
1086 |
|
|
1087 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1088 |
|
|
1089 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1089 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1090 |
|
|
1091 |
|
#ifdef IS_MPI |
1092 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1117 |
|
!! potential and torques: |
1118 |
|
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1119 |
|
#ifdef IS_MPI |
1120 |
< |
pot_local = pot_local + rfpot |
1120 |
> |
pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
1121 |
|
#else |
1122 |
< |
pot = pot + rfpot |
1122 |
> |
pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
1123 |
|
|
1124 |
|
#endif |
1125 |
|
endif |
1131 |
|
#ifdef IS_MPI |
1132 |
|
|
1133 |
|
if (do_pot) then |
1134 |
< |
pot = pot + pot_local |
1134 |
> |
pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
1135 |
> |
+ pot_local(1:LR_POT_TYPES) |
1136 |
|
!! we assume the c code will do the allreduce to get the total potential |
1137 |
|
!! we could do it right here if we needed to... |
1138 |
|
endif |
1158 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1159 |
|
eFrame, A, f, t, pot, vpair, fpair) |
1160 |
|
|
1161 |
< |
real( kind = dp ) :: pot, vpair, sw |
1161 |
> |
real( kind = dp ) :: vpair, sw |
1162 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1163 |
|
real( kind = dp ), dimension(3) :: fpair |
1164 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1165 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1172 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1173 |
|
real ( kind = dp ) :: r |
1174 |
|
real ( kind = dp ), intent(inout) :: d(3) |
904 |
– |
real ( kind = dp ) :: ebalance |
1175 |
|
integer :: me_i, me_j |
1176 |
|
|
1177 |
|
integer :: iHash |
1191 |
|
iHash = InteractionHash(me_i, me_j) |
1192 |
|
|
1193 |
|
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1194 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1194 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1195 |
> |
pot(VDW_POT), f, do_pot) |
1196 |
|
endif |
1197 |
|
|
1198 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1199 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1200 |
< |
pot, eFrame, f, t, do_pot) |
1200 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1201 |
|
|
1202 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1202 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1203 |
|
|
1204 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
1205 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
1210 |
|
|
1211 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1212 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1213 |
< |
pot, A, f, t, do_pot) |
1213 |
> |
pot(HB_POT), A, f, t, do_pot) |
1214 |
|
endif |
1215 |
|
|
1216 |
|
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1217 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1218 |
< |
pot, A, f, t, do_pot) |
1218 |
> |
pot(HB_POT), A, f, t, do_pot) |
1219 |
|
endif |
1220 |
|
|
1221 |
|
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1222 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1223 |
< |
pot, A, f, t, do_pot) |
1223 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1224 |
|
endif |
1225 |
|
|
1226 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1227 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1228 |
< |
! pot, A, f, t, do_pot) |
1227 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1228 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1229 |
|
endif |
1230 |
|
|
1231 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1232 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1233 |
< |
do_pot) |
1232 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1233 |
> |
pot(METALLIC_POT), f, do_pot) |
1234 |
|
endif |
1235 |
|
|
1236 |
|
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1237 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1238 |
< |
pot, A, f, t, do_pot) |
1238 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1239 |
|
endif |
1240 |
|
|
1241 |
|
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1242 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1243 |
< |
pot, A, f, t, do_pot) |
1243 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1244 |
|
endif |
1245 |
|
|
1246 |
|
end subroutine do_pair |
1248 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1249 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
1250 |
|
|
1251 |
< |
real( kind = dp ) :: pot, sw |
1251 |
> |
real( kind = dp ) :: sw |
1252 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1253 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1254 |
|
real (kind=dp), dimension(9,nLocal) :: A |
1255 |
|
real (kind=dp), dimension(3,nLocal) :: f |
1263 |
|
|
1264 |
|
integer :: me_i, me_j, iHash |
1265 |
|
|
1266 |
+ |
r = sqrt(rijsq) |
1267 |
+ |
|
1268 |
|
#ifdef IS_MPI |
1269 |
|
me_i = atid_row(i) |
1270 |
|
me_j = atid_col(j) |
1284 |
|
|
1285 |
|
subroutine do_preforce(nlocal,pot) |
1286 |
|
integer :: nlocal |
1287 |
< |
real( kind = dp ) :: pot |
1287 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1288 |
|
|
1289 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1290 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
1290 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1291 |
|
endif |
1292 |
|
|
1293 |
|
|
1482 |
|
|
1483 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1484 |
|
logical :: doesit |
1485 |
< |
doesit = FF_uses_RF |
1485 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1486 |
|
end function FF_RequiresPostpairCalc |
1487 |
|
|
1488 |
|
#ifdef PROFILE |