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!! Corresponds to the force field defined in lj_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: lj_FF.F90,v 1.15 2003-01-30 22:29:37 chuckv Exp $, $Date: 2003-01-30 22:29:37 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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!! @version $Id: lj_FF.F90,v 1.18 2003-02-04 20:16:08 chuckv Exp $, $Date: 2003-02-04 20:16:08 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
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integer :: thisStat |
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integer :: i |
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integer :: myNode |
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: identRow |
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integer, allocatable, dimension(:) :: identCol |
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endif |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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< |
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> |
mynode = getMyNode() |
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!! Allocate temperary arrays to hold gather information |
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allocate(identRow(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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call gather(ident,identRow,plan_row) |
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call gather(ident,identCol,plan_col) |
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!! Create row and col pointer lists |
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call create_IdentPtrlst(identRow,ljListHead,identPtrListRow,thisStat) |
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if (thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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> |
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call create_IdentPtrlst(identCol,ljListHead,identPtrListColumn,thisStat) |
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if (thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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write(*,*) "After createIdent row-col lists" |
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> |
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!! free temporary ident arrays |
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if (allocated(identCol)) then |
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deallocate(identCol) |
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endif |
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isljFFinit = .true. |
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end subroutine init_ljFF |
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#ifdef IS_MPI |
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!!distribute forces |
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call scatter(fRow,f,plan_row3d) |
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call scatter(fCol,fMPITemp,plan_col3d) |
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if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
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call scatter(eRow,eTemp,plan_row) |
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pe_local = pe_local + eTemp(i) |
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enddo |
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endif |
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+ |
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+ |
pe = pe_local |
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endif |
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– |
potE = pe_local |
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#endif |
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potE = pe |
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– |
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– |
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– |
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end subroutine do_lj_ff |
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!! Calculates the potential between two lj particles based on two lj_atype pointers, optionally returns second |
