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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 1.14 2003-01-30 20:03:36 chuckv Exp $, $Date: 2003-01-30 20:03:36 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
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!! @version $Id: lj_FF.F90,v 1.16 2003-01-31 21:04:27 chuckv Exp $, $Date: 2003-01-31 21:04:27 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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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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status = 0 |
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!! if were're not in MPI, we just update ljatypePtrList |
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#ifndef IS_MPI |
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call create_IdentPtrlst(ident,ljListHead,identPtrList,thisStat) |
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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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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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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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endif |
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!! free temporary ident arrays |
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deallocate(identCol) |
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deallocate(identRow) |
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if (allocated(identCol)) then |
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deallocate(identCol) |
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end if |
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if (allocated(identCol)) then |
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deallocate(identRow) |
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endif |
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!! Allocate neighbor lists for mpi simulations. |
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if (.not. allocated(point)) then |
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endif |
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isljFFinit = .true. |
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write(*,*) "Successfully initialized ljFF" |
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end subroutine init_ljFF |
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eTemp = 0.0E0_DP |
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#endif |
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efr = 0.0E0_DP |
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write(*,*) "At first gather of positions" |
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! communicate MPI positions |
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#ifdef IS_MPI |
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call gather(q,qRow,plan_row3d) |
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call gather(q,qCol,plan_col3d) |
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#endif |
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write(*,*) "Completed gather" |
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if (update_nlist) then |
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! save current configuration, contruct neighbor list, |
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#ifdef IS_MPI |
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!!distribute forces |
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write(*,*) "At first scatter" |
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call scatter(fRow,f,plan_row3d) |
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call scatter(fCol,fMPITemp,plan_col3d) |
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f(1:3,i) = f(1:3,i) + fMPITemp(1:3,i) |
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end do |
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write(*,*) "Completed scatter" |
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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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potE = pe |
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write(*,*) "Successfully completed force loop" |
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end subroutine do_lj_ff |
