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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 1.24 2005-07-28 22:12:45 chuckv Exp $, $Date: 2005-07-28 22:12:45 $, $Name: not supported by cvs2svn $, $Revision: 1.24 $ |
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!! @version $Id: doForces.F90,v 1.26 2005-07-29 19:38:27 gezelter Exp $, $Date: 2005-07-29 19:38:27 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $ |
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module doForces |
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type, public :: Interaction |
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integer :: InteractionHash |
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< |
real(kind=dp) :: rList = 0.0_dp |
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> |
real(kind=dp) :: rCut = 0.0_dp |
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> |
real(kind=dp) :: rCutSq = 0.0_dp |
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real(kind=dp) :: rListSq = 0.0_dp |
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end type Interaction |
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integer :: j |
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integer :: ihash |
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real(kind=dp) :: myRcut |
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< |
! Test Types |
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> |
!! Test Types |
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logical :: i_is_LJ |
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logical :: i_is_Elect |
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logical :: i_is_Sticky |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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< |
status = 0 |
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< |
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> |
status = 0 |
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> |
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if (.not. associated(atypes)) then |
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call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
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status = -1 |
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end do |
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end do |
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+ |
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+ |
haveInteractionMap = .true. |
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end subroutine createInteractionMap |
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< |
! Query each potential and return the cutoff for that potential. We build the neighbor list based on the largest cutoff value for that atype. Each potential can decide whether to calculate the force for that atype based upon it's own cutoff. |
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< |
subroutine createRcuts(defaultRList,stat) |
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< |
real(kind=dp), intent(in), optional :: defaultRList |
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> |
! Query each potential and return the cutoff for that potential. We |
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> |
! build the neighbor list based on the largest cutoff value for that |
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> |
! atype. Each potential can decide whether to calculate the force for |
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! that atype based upon it's own cutoff. |
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> |
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> |
subroutine createRcuts(defaultRcut, defaultSkinThickness, stat) |
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> |
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> |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
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integer :: iMap |
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integer :: map_i,map_j |
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real(kind=dp) :: thisRCut = 0.0_dp |
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endif |
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endif |
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– |
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nAtypes = getSize(atypes) |
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< |
! If we pass a default rcut, set all atypes to that cutoff distance |
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> |
!! If we pass a default rcut, set all atypes to that cutoff distance |
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if(present(defaultRList)) then |
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< |
InteractionMap(:,:)%rList = defaultRList |
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< |
InteractionMap(:,:)%rListSq = defaultRList*defaultRList |
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> |
InteractionMap(:,:)%rCut = defaultRCut |
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> |
InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut |
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> |
InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2 |
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haveRlist = .true. |
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return |
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end if |
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iMap = InteractionMap(map_i, map_j)%InteractionHash |
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if ( iand(iMap, LJ_PAIR).ne.0 ) then |
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< |
! thisRCut = getLJCutOff(map_i,map_j) |
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> |
! thisRCut = getLJCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
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< |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
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> |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
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< |
! thisRCut = getStickyCutOff(map_i,map_j) |
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> |
! thisRCut = getStickyCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
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< |
! thisRCut = getStickyPowerCutOff(map_i,map_j) |
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> |
! thisRCut = getStickyPowerCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
| 318 |
< |
! thisRCut = getGayberneCutOff(map_i,map_j) |
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> |
! thisRCut = getGayberneCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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! thisRCut = getShapeLJCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
| 341 |
< |
InteractionMap(map_i, map_j)%rList = actualCutoff |
| 342 |
< |
InteractionMap(map_i, map_j)%rListSq = actualCutoff * actualCutoff |
| 341 |
> |
InteractionMap(map_i, map_j)%rCut = actualCutoff |
| 342 |
> |
InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff |
| 343 |
> |
InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2 |
| 344 |
> |
|
| 345 |
> |
InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut |
| 346 |
> |
InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq |
| 347 |
> |
InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq |
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end do |
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end do |
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< |
haveRlist = .true. |
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> |
! now the groups |
| 351 |
> |
|
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> |
|
| 353 |
> |
|
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> |
haveRlist = .true. |
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end subroutine createRcuts |
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error = 0 |
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if (.not. haveInteractionMap) then |
| 401 |
< |
|
| 402 |
< |
myStatus = 0 |
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< |
|
| 401 |
> |
|
| 402 |
> |
myStatus = 0 |
| 403 |
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call createInteractionMap(myStatus) |
| 404 |
< |
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| 404 |
> |
|
| 405 |
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if (myStatus .ne. 0) then |
| 406 |
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write(default_error, *) 'createInteractionMap failed in doForces!' |
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error = -1 |
| 753 |
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#endif |
| 754 |
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outer: do i = istart, iend |
| 755 |
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|
| 756 |
+ |
#ifdef IS_MPI |
| 757 |
+ |
me_i = atid_row(i) |
| 758 |
+ |
#else |
| 759 |
+ |
me_i = atid(i) |
| 760 |
+ |
#endif |
| 761 |
+ |
|
| 762 |
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if (update_nlist) point(i) = nlist + 1 |
| 763 |
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|
| 764 |
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n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 765 |
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|
| 766 |
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if (update_nlist) then |
| 767 |
|
#ifdef IS_MPI |
| 746 |
– |
me_i = atid_row(i) |
| 768 |
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jstart = 1 |
| 769 |
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jend = nGroupsInCol |
| 770 |
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#else |
| 750 |
– |
me_i = atid(i) |
| 771 |
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jstart = i+1 |
| 772 |
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jend = nGroups |
| 773 |
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#endif |
