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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 1.25 2005-07-29 17:34:06 tim Exp $, $Date: 2005-07-29 17:34:06 $, $Name: not supported by cvs2svn $, $Revision: 1.25 $ |
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module doForces |
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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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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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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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iMap = InteractionMap(map_i, map_j)%InteractionHash |
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|
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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 |
| 302 |
< |
! 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 |
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< |
! 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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InteractionMap(map_i, map_j)%rListSq = actualCutoff * actualCutoff |
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end do |
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end do |
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< |
haveRlist = .true. |
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> |
haveRlist = .true. |
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end subroutine createRcuts |
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iend = nGroups - 1 |
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#endif |
| 740 |
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outer: do i = istart, iend |
| 741 |
+ |
|
| 742 |
+ |
#ifdef IS_MPI |
| 743 |
+ |
me_i = atid_row(i) |
| 744 |
+ |
#else |
| 745 |
+ |
me_i = atid(i) |
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+ |
#endif |
| 747 |
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|
| 748 |
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if (update_nlist) point(i) = nlist + 1 |
| 749 |
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|
| 751 |
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|
| 752 |
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if (update_nlist) then |
| 753 |
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#ifdef IS_MPI |
| 746 |
– |
me_i = atid_row(i) |
| 754 |
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jstart = 1 |
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jend = nGroupsInCol |
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#else |
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– |
me_i = atid(i) |
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jstart = i+1 |
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jend = nGroups |
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#endif |
