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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 1.13 2003-01-30 15:20:21 chuckv Exp $, $Date: 2003-01-30 15:20:21 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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!! @version $Id: lj_FF.F90,v 1.17 2003-02-03 21:15:59 chuckv Exp $, $Date: 2003-02-03 21:15:59 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
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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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integer :: ncol |
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#endif |
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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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! if were're in MPI, we also have to worry about row and col lists |
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#else |
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
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endif |
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nrow = getNrow() |
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ncol = getNcol() |
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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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status = -1 |
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return |
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endif |
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!! Gather idents into row and column idents |
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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,ljListTail,identPtrListRow,thisStat) |
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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,ljListTail,identPtrListColumn,thisStat) |
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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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!! 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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end subroutine init_ljFF |
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type(lj_atype), pointer :: ljAtype_j |
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#ifdef IS_MPI |
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real( kind = DP ), dimension(3,getNcol()) :: efr |
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real( kind = DP ), dimension(3,getNcol(plan_col)) :: efr |
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real( kind = DP ) :: pot_local |
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#else |
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real( kind = DP ), dimension(3,getNlocal()) :: efr |
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!! Local arrays needed for MPI |
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#ifdef IS_MPI |
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real(kind = dp), dimension(3:getNrow()) :: qRow |
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real(kind = dp), dimension(3:getNcol()) :: qCol |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol |
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real(kind = dp), dimension(3:getNrow()) :: fRow |
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real(kind = dp), dimension(3:getNcol()) :: fCol |
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real(kind = dp), dimension(3:getNlocal()) :: fMPITemp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol |
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real(kind = dp), dimension(3,getNlocal()) :: fMPITemp |
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real(kind = dp), dimension(getNrow()) :: eRow |
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real(kind = dp), dimension(getNcol()) :: eCol |
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real(kind = dp), dimension(getNrow(plan_row)) :: eRow |
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real(kind = dp), dimension(getNcol(plan_col)) :: eCol |
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real(kind = dp), dimension(getNlocal()) :: eTemp |
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#endif |
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#ifdef IS_MPI |
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! Assign identity pointers and tags |
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ljAtype_j => identPtrListColumn(j)%this |
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tag_j = tagCol(j) |
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tag_j = tagColumn(j) |
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if (newtons_thrd) then |
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if (tag_i <= tag_j) then |
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if (mod(tag_i + tag_j,2) == 0) cycle inner |
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j = list(jnab) |
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#ifdef IS_MPI |
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ljAtype_j = identPtrListColumn(j)%this |
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rxij = wrap(rxi - q_col(1,j), 1) |
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ryij = wrap(ryi - q_col(2,j), 2) |
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rzij = wrap(rzi - q_col(3,j), 3) |
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rxij = wrap(rxi - qCol(1,j), 1) |
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ryij = wrap(ryi - qCol(2,j), 2) |
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rzij = wrap(rzi - qCol(3,j), 3) |
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#else |
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ljAtype_j = identPtrList(j)%this |
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rxij = wrap(rxi - q(1,j), 1) |
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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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potE = pe |
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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 |
