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mmeineke |
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!! Calculates Long Range forces Lennard-Jones interactions. |
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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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mmeineke |
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!! @version $Id: lj_FF.F90,v 1.2 2003-02-26 18:45:57 mmeineke Exp $, $Date: 2003-02-26 18:45:57 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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mmeineke |
270 |
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module lj_ff |
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use simulation |
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use definitions |
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use generic_atypes |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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!! Number of lj_atypes in lj_atype_list |
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integer, save :: n_lj_atypes = 0 |
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!! Global list of lj atypes in simulation |
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type (lj_atype), pointer :: ljListHead => null() |
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type (lj_atype), pointer :: ljListTail => null() |
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!! LJ mixing array |
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type (lj_atype), dimension(:,:), pointer :: ljMixed => null() |
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!! Neighbor list and commom arrays |
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!! This should eventally get moved to a neighbor list type |
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integer, allocatable, dimension(:) :: point |
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integer, allocatable, dimension(:) :: list |
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integer, parameter :: listMultiplier = 80 |
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integer :: nListAllocs = 0 |
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integer, parameter :: maxListAllocs = 5 |
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logical, save :: firstTime = .True. |
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!! Atype identity pointer lists |
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#ifdef IS_MPI |
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!! Row lj_atype pointer list |
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type (lj_identPtrList), dimension(:), pointer :: identPtrListRow => null() |
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!! Column lj_atype pointer list |
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type (lj_identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
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#else |
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type( lj_identPtrList ), dimension(:), pointer :: identPtrList => null() |
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#endif |
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!! Logical has lj force field module been initialized? |
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logical, save :: isljFFinit = .false. |
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!! Public methods and data |
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public :: new_lj_atype |
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public :: do_lj_ff |
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public :: getLjPot |
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public :: init_ljFF |
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contains |
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!! Adds a new lj_atype to the list. |
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subroutine new_lj_atype(ident,mass,epsilon,sigma,status) |
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real( kind = dp ), intent(in) :: mass |
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real( kind = dp ), intent(in) :: epsilon |
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real( kind = dp ), intent(in) :: sigma |
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integer, intent(in) :: ident |
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integer, intent(out) :: status |
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type (lj_atype), pointer :: newLJ_atype |
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integer :: alloc_error |
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integer :: atype_counter = 0 |
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integer :: alloc_size |
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integer :: err_stat |
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status = 0 |
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! allocate a new atype |
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allocate(newLJ_atype,stat=alloc_error) |
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if (alloc_error /= 0 ) then |
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status = -1 |
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return |
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end if |
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! assign our new lj_atype information |
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newLJ_atype%mass = mass |
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newLJ_atype%epsilon = epsilon |
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newLJ_atype%sigma = sigma |
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newLJ_atype%sigma2 = sigma * sigma |
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newLJ_atype%sigma6 = newLJ_atype%sigma2 * newLJ_atype%sigma2 & |
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* newLJ_atype%sigma2 |
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! assume that this atype will be successfully added |
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newLJ_atype%atype_ident = ident |
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newLJ_atype%atype_number = n_lj_atypes + 1 |
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call add_atype(newLJ_atype,ljListHead,ljListTail,err_stat) |
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if (err_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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n_lj_atypes = n_lj_atypes + 1 |
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end subroutine new_lj_atype |
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subroutine init_ljFF(nComponents,ident, status) |
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!! Number of components in ident array |
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integer, intent(inout) :: nComponents |
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!! Array of identities nComponents long corresponding to |
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!! ljatype ident. |
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integer, dimension(nComponents),intent(inout) :: ident |
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!! Result status, success = 0, error = -1 |
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integer, intent(out) :: Status |
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integer :: alloc_stat |
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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 :: nrow |
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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 ( thisStat /= 0 ) then |
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status = -1 |
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return |
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endif |
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!! Allocate pointer lists |
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allocate(point(nComponents),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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allocate(list(nComponents*listMultiplier),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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! 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(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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allocate(identCol(ncol),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,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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return |
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endif |
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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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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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allocate(point(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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allocate(list(ncol*listMultiplier),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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else |
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deallocate(list) |
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deallocate(point) |
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allocate(point(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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allocate(list(ncol*listMultiplier),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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endif |
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#endif |
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call createMixingList(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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isljFFinit = .true. |
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end subroutine init_ljFF |
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subroutine createMixingList(status) |
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integer :: listSize |
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integer :: status |
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integer :: i |
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integer :: j |
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integer :: outerCounter = 0 |
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integer :: innerCounter = 0 |
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type (lj_atype), pointer :: tmpPtrOuter => null() |
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type (lj_atype), pointer :: tmpPtrInner => null() |
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status = 0 |
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listSize = getListLen(ljListHead) |
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if (listSize == 0) then |
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status = -1 |
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return |
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end if |
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if (.not. associated(ljMixed)) then |
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allocate(ljMixed(listSize,listSize)) |
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else |
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status = -1 |
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return |
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end if |
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tmpPtrOuter => ljListHead |
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tmpPtrInner => tmpPtrOuter%next |
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do while (associated(tmpPtrOuter)) |
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outerCounter = outerCounter + 1 |
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! do self mixing rule |
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ljMixed(outerCounter,outerCounter)%sigma = tmpPtrOuter%sigma |
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ljMixed(outerCounter,outerCounter)%sigma2 = ljMixed(outerCounter,outerCounter)%sigma & |
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* ljMixed(outerCounter,outerCounter)%sigma |
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ljMixed(outerCounter,outerCounter)%sigma6 = ljMixed(outerCounter,outerCounter)%sigma2 & |
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* ljMixed(outerCounter,outerCounter)%sigma2 & |
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* ljMixed(outerCounter,outerCounter)%sigma2 |
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ljMixed(outerCounter,outerCounter)%epsilon = tmpPtrOuter%epsilon |
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innerCounter = outerCounter + 1 |
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do while (associated(tmpPtrInner)) |
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ljMixed(outerCounter,innerCounter)%sigma = & |
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calcLJMix("sigma",tmpPtrOuter%sigma, & |
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tmpPtrInner%sigma) |
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ljMixed(outerCounter,innerCounter)%sigma2 = & |
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ljMixed(outerCounter,innerCounter)%sigma & |
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* ljMixed(outerCounter,innerCounter)%sigma |
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ljMixed(outerCounter,innerCounter)%sigma6 = & |
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ljMixed(outerCounter,innerCounter)%sigma2 & |
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* ljMixed(outerCounter,innerCounter)%sigma2 & |
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* ljMixed(outerCounter,innerCounter)%sigma2 |
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ljMixed(outerCounter,innerCounter)%epsilon = & |
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calcLJMix("epsilon",tmpPtrOuter%epsilon, & |
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tmpPtrInner%epsilon) |
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ljMixed(innerCounter,outerCounter)%sigma = ljMixed(outerCounter,innerCounter)%sigma |
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ljMixed(innerCounter,outerCounter)%sigma2 = ljMixed(outerCounter,innerCounter)%sigma2 |
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ljMixed(innerCounter,outerCounter)%sigma6 = ljMixed(outerCounter,innerCounter)%sigma6 |
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ljMixed(innerCounter,outerCounter)%epsilon = ljMixed(outerCounter,innerCounter)%epsilon |
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tmpPtrInner => tmpPtrInner%next |
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innerCounter = innerCounter + 1 |
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end do |
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! advance pointers |
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tmpPtrOuter => tmpPtrOuter%next |
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if (associated(tmpPtrOuter)) then |
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tmpPtrInner => tmpPtrOuter%next |
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endif |
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end do |
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end subroutine createMixingList |
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!! FORCE routine Calculates Lennard Jones forces. |
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!-------------------------------------------------------------> |
351 |
mmeineke |
285 |
subroutine do_lj_ff(q,f,potE,tau,do_pot) |
352 |
mmeineke |
270 |
!! Position array provided by C, dimensioned by getNlocal |
353 |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Force array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
356 |
mmeineke |
285 |
!! Stress Tensor |
357 |
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real( kind = dp), dimension(9) :: tau |
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real( kind = dp), dimension(9) :: tauTemp |
359 |
mmeineke |
270 |
real ( kind = dp ) :: potE |
360 |
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logical ( kind = 2) :: do_pot |
361 |
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362 |
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type(lj_atype), pointer :: ljAtype_i |
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type(lj_atype), pointer :: ljAtype_j |
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365 |
mmeineke |
285 |
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mmeineke |
270 |
#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
372 |
mmeineke |
285 |
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373 |
mmeineke |
270 |
!! Local arrays needed for MPI |
374 |
mmeineke |
285 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
376 |
mmeineke |
270 |
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377 |
mmeineke |
285 |
real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
378 |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: fMPITemp = 0.0_dp |
380 |
mmeineke |
270 |
|
381 |
mmeineke |
285 |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
382 |
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real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
383 |
mmeineke |
270 |
|
384 |
mmeineke |
285 |
real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
385 |
mmeineke |
270 |
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386 |
mmeineke |
285 |
#endif |
387 |
mmeineke |
270 |
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389 |
mmeineke |
285 |
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390 |
mmeineke |
270 |
real( kind = DP ) :: pe |
391 |
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logical :: update_nlist |
392 |
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393 |
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394 |
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integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
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integer :: nlist |
396 |
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integer :: j_start |
397 |
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integer :: tag_i,tag_j |
398 |
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real( kind = DP ) :: r, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
399 |
mmeineke |
285 |
real( kind = dp ) :: fx,fy,fz |
400 |
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real( kind = DP ) :: drdx, drdy, drdz |
401 |
mmeineke |
270 |
real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
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|
|
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
403 |
|
|
|
404 |
|
|
! a rig that need to be fixed. |
405 |
|
|
#ifdef IS_MPI |
406 |
|
|
logical :: newtons_thrd = .true. |
407 |
|
|
real( kind = dp ) :: pe_local |
408 |
|
|
integer :: nlocal |
409 |
|
|
#endif |
410 |
|
|
integer :: nrow |
411 |
|
|
integer :: ncol |
412 |
|
|
integer :: natoms |
413 |
mmeineke |
285 |
!! should we calculate the stress tensor |
414 |
|
|
logical :: do_stress = .false. |
415 |
mmeineke |
270 |
|
416 |
|
|
|
417 |
|
|
|
418 |
|
|
! Make sure we are properly initialized. |
419 |
|
|
if (.not. isljFFInit) then |
420 |
|
|
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
421 |
|
|
return |
422 |
|
|
endif |
423 |
|
|
#ifdef IS_MPI |
424 |
|
|
if (.not. isMPISimSet()) then |
425 |
|
|
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
426 |
|
|
return |
427 |
|
|
endif |
428 |
|
|
#endif |
429 |
|
|
|
430 |
|
|
!! initialize local variables |
431 |
|
|
natoms = getNlocal() |
432 |
|
|
call getRcut(rcut,rcut2=rcutsq) |
433 |
|
|
call getRlist(rlist,rlistsq) |
434 |
mmeineke |
285 |
!! Find ensemble |
435 |
|
|
if (isEnsemble("NPT")) do_stress = .true. |
436 |
mmeineke |
270 |
|
437 |
|
|
#ifndef IS_MPI |
438 |
|
|
nrow = natoms - 1 |
439 |
|
|
ncol = natoms |
440 |
|
|
#else |
441 |
|
|
nrow = getNrow(plan_row) |
442 |
|
|
ncol = getNcol(plan_col) |
443 |
|
|
nlocal = natoms |
444 |
|
|
j_start = 1 |
445 |
|
|
#endif |
446 |
|
|
|
447 |
|
|
|
448 |
|
|
!! See if we need to update neighbor lists |
449 |
|
|
call check(q,update_nlist) |
450 |
|
|
if (firstTime) then |
451 |
|
|
update_nlist = .true. |
452 |
|
|
firstTime = .false. |
453 |
|
|
endif |
454 |
|
|
|
455 |
|
|
!--------------WARNING........................... |
456 |
|
|
! Zero variables, NOTE:::: Forces are zeroed in C |
457 |
|
|
! Zeroing them here could delete previously computed |
458 |
|
|
! Forces. |
459 |
|
|
!------------------------------------------------ |
460 |
|
|
#ifndef IS_MPI |
461 |
|
|
! nloops = nloops + 1 |
462 |
|
|
pe = 0.0E0_DP |
463 |
|
|
|
464 |
|
|
#else |
465 |
|
|
fRow = 0.0E0_DP |
466 |
|
|
fCol = 0.0E0_DP |
467 |
|
|
|
468 |
|
|
pe_local = 0.0E0_DP |
469 |
|
|
|
470 |
|
|
eRow = 0.0E0_DP |
471 |
|
|
eCol = 0.0E0_DP |
472 |
|
|
eTemp = 0.0E0_DP |
473 |
|
|
#endif |
474 |
|
|
|
475 |
|
|
! communicate MPI positions |
476 |
|
|
#ifdef IS_MPI |
477 |
|
|
call gather(q,qRow,plan_row3d) |
478 |
|
|
call gather(q,qCol,plan_col3d) |
479 |
|
|
#endif |
480 |
|
|
|
481 |
|
|
|
482 |
|
|
if (update_nlist) then |
483 |
|
|
|
484 |
|
|
! save current configuration, contruct neighbor list, |
485 |
|
|
! and calculate forces |
486 |
|
|
call save_nlist(q) |
487 |
|
|
|
488 |
|
|
nlist = 0 |
489 |
|
|
|
490 |
|
|
|
491 |
|
|
|
492 |
|
|
do i = 1, nrow |
493 |
|
|
point(i) = nlist + 1 |
494 |
|
|
#ifdef IS_MPI |
495 |
|
|
ljAtype_i => identPtrListRow(i)%this |
496 |
|
|
tag_i = tagRow(i) |
497 |
|
|
rxi = qRow(1,i) |
498 |
|
|
ryi = qRow(2,i) |
499 |
|
|
rzi = qRow(3,i) |
500 |
|
|
#else |
501 |
|
|
ljAtype_i => identPtrList(i)%this |
502 |
|
|
j_start = i + 1 |
503 |
|
|
rxi = q(1,i) |
504 |
|
|
ryi = q(2,i) |
505 |
|
|
rzi = q(3,i) |
506 |
|
|
#endif |
507 |
|
|
|
508 |
|
|
inner: do j = j_start, ncol |
509 |
|
|
#ifdef IS_MPI |
510 |
|
|
! Assign identity pointers and tags |
511 |
|
|
ljAtype_j => identPtrListColumn(j)%this |
512 |
|
|
tag_j = tagColumn(j) |
513 |
|
|
if (newtons_thrd) then |
514 |
|
|
if (tag_i <= tag_j) then |
515 |
|
|
if (mod(tag_i + tag_j,2) == 0) cycle inner |
516 |
|
|
else |
517 |
|
|
if (mod(tag_i + tag_j,2) == 1) cycle inner |
518 |
|
|
endif |
519 |
|
|
endif |
520 |
|
|
|
521 |
|
|
rxij = wrap(rxi - qCol(1,j), 1) |
522 |
|
|
ryij = wrap(ryi - qCol(2,j), 2) |
523 |
|
|
rzij = wrap(rzi - qCol(3,j), 3) |
524 |
|
|
#else |
525 |
|
|
ljAtype_j => identPtrList(j)%this |
526 |
|
|
rxij = wrap(rxi - q(1,j), 1) |
527 |
|
|
ryij = wrap(ryi - q(2,j), 2) |
528 |
|
|
rzij = wrap(rzi - q(3,j), 3) |
529 |
|
|
|
530 |
|
|
#endif |
531 |
|
|
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
532 |
|
|
|
533 |
|
|
#ifdef IS_MPI |
534 |
|
|
if (rijsq <= rlistsq .AND. & |
535 |
|
|
tag_j /= tag_i) then |
536 |
|
|
#else |
537 |
|
|
|
538 |
|
|
if (rijsq < rlistsq) then |
539 |
|
|
#endif |
540 |
|
|
|
541 |
|
|
nlist = nlist + 1 |
542 |
|
|
if (nlist > size(list)) then |
543 |
|
|
!! "Change how nlist size is done" |
544 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size" |
545 |
|
|
endif |
546 |
|
|
list(nlist) = j |
547 |
|
|
|
548 |
|
|
|
549 |
|
|
if (rijsq < rcutsq) then |
550 |
|
|
|
551 |
|
|
r = dsqrt(rijsq) |
552 |
|
|
|
553 |
|
|
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
554 |
|
|
|
555 |
|
|
#ifdef IS_MPI |
556 |
|
|
eRow(i) = eRow(i) + pot*0.5 |
557 |
|
|
eCol(i) = eCol(i) + pot*0.5 |
558 |
|
|
#else |
559 |
|
|
pe = pe + pot |
560 |
|
|
#endif |
561 |
|
|
|
562 |
mmeineke |
285 |
drdx = -rxij / r |
563 |
|
|
drdy = -ryij / r |
564 |
|
|
drdz = -rzij / r |
565 |
|
|
|
566 |
|
|
fx = dudr * drdx |
567 |
|
|
fy = dudr * drdy |
568 |
|
|
fz = dudr * drdz |
569 |
|
|
|
570 |
mmeineke |
270 |
#ifdef IS_MPI |
571 |
mmeineke |
285 |
fCol(1,j) = fCol(1,j) - fx |
572 |
|
|
fCol(2,j) = fCol(2,j) - fy |
573 |
|
|
fCol(3,j) = fCol(3,j) - fz |
574 |
|
|
|
575 |
|
|
fRow(1,j) = fRow(1,j) + fx |
576 |
|
|
fRow(2,j) = fRow(2,j) + fy |
577 |
|
|
fRow(3,j) = fRow(3,j) + fz |
578 |
|
|
#else |
579 |
|
|
f(1,j) = f(1,j) - fx |
580 |
|
|
f(2,j) = f(2,j) - fy |
581 |
|
|
f(3,j) = f(3,j) - fz |
582 |
|
|
f(1,i) = f(1,i) + fx |
583 |
|
|
f(2,i) = f(2,i) + fy |
584 |
|
|
f(3,i) = f(3,i) + fz |
585 |
|
|
#endif |
586 |
|
|
|
587 |
|
|
if (do_stress) then |
588 |
|
|
tauTemp(1) = tauTemp(1) + fx * rxij |
589 |
|
|
tauTemp(2) = tauTemp(2) + fx * ryij |
590 |
|
|
tauTemp(3) = tauTemp(3) + fx * rzij |
591 |
|
|
tauTemp(4) = tauTemp(4) + fy * rxij |
592 |
|
|
tauTemp(5) = tauTemp(5) + fy * ryij |
593 |
|
|
tauTemp(6) = tauTemp(6) + fy * rzij |
594 |
|
|
tauTemp(7) = tauTemp(7) + fz * rxij |
595 |
|
|
tauTemp(8) = tauTemp(8) + fz * ryij |
596 |
|
|
tauTemp(9) = tauTemp(9) + fz * rzij |
597 |
|
|
endif |
598 |
|
|
endif |
599 |
|
|
enddo inner |
600 |
mmeineke |
270 |
enddo |
601 |
|
|
|
602 |
|
|
#ifdef IS_MPI |
603 |
|
|
point(nrow + 1) = nlist + 1 |
604 |
|
|
#else |
605 |
|
|
point(natoms) = nlist + 1 |
606 |
|
|
#endif |
607 |
|
|
|
608 |
|
|
else |
609 |
|
|
|
610 |
|
|
! use the list to find the neighbors |
611 |
|
|
do i = 1, nrow |
612 |
|
|
JBEG = POINT(i) |
613 |
|
|
JEND = POINT(i+1) - 1 |
614 |
|
|
! check thiat molecule i has neighbors |
615 |
|
|
if (jbeg .le. jend) then |
616 |
|
|
#ifdef IS_MPI |
617 |
|
|
ljAtype_i => identPtrListRow(i)%this |
618 |
|
|
rxi = qRow(1,i) |
619 |
|
|
ryi = qRow(2,i) |
620 |
|
|
rzi = qRow(3,i) |
621 |
|
|
#else |
622 |
|
|
ljAtype_i => identPtrList(i)%this |
623 |
|
|
rxi = q(1,i) |
624 |
|
|
ryi = q(2,i) |
625 |
|
|
rzi = q(3,i) |
626 |
|
|
#endif |
627 |
|
|
do jnab = jbeg, jend |
628 |
|
|
j = list(jnab) |
629 |
|
|
#ifdef IS_MPI |
630 |
|
|
ljAtype_j = identPtrListColumn(j)%this |
631 |
|
|
rxij = wrap(rxi - qCol(1,j), 1) |
632 |
|
|
ryij = wrap(ryi - qCol(2,j), 2) |
633 |
|
|
rzij = wrap(rzi - qCol(3,j), 3) |
634 |
|
|
#else |
635 |
|
|
ljAtype_j = identPtrList(j)%this |
636 |
|
|
rxij = wrap(rxi - q(1,j), 1) |
637 |
|
|
ryij = wrap(ryi - q(2,j), 2) |
638 |
|
|
rzij = wrap(rzi - q(3,j), 3) |
639 |
|
|
#endif |
640 |
|
|
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
641 |
|
|
|
642 |
|
|
if (rijsq < rcutsq) then |
643 |
|
|
|
644 |
|
|
r = dsqrt(rijsq) |
645 |
|
|
|
646 |
|
|
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
647 |
|
|
#ifdef IS_MPI |
648 |
|
|
eRow(i) = eRow(i) + pot*0.5 |
649 |
|
|
eCol(i) = eCol(i) + pot*0.5 |
650 |
|
|
#else |
651 |
|
|
pe = pe + pot |
652 |
|
|
#endif |
653 |
mmeineke |
285 |
|
654 |
|
|
drdx = -rxij / r |
655 |
|
|
drdy = -ryij / r |
656 |
|
|
drdz = -rzij / r |
657 |
|
|
|
658 |
|
|
fx = dudr * drdx |
659 |
|
|
fy = dudr * drdy |
660 |
|
|
fz = dudr * drdz |
661 |
|
|
|
662 |
mmeineke |
270 |
#ifdef IS_MPI |
663 |
mmeineke |
285 |
fCol(1,j) = fCol(1,j) - fx |
664 |
|
|
fCol(2,j) = fCol(2,j) - fy |
665 |
|
|
fCol(3,j) = fCol(3,j) - fz |
666 |
|
|
|
667 |
|
|
fRow(1,j) = fRow(1,j) + fx |
668 |
|
|
fRow(2,j) = fRow(2,j) + fy |
669 |
|
|
fRow(3,j) = fRow(3,j) + fz |
670 |
|
|
#else |
671 |
|
|
f(1,j) = f(1,j) - fx |
672 |
|
|
f(2,j) = f(2,j) - fy |
673 |
|
|
f(3,j) = f(3,j) - fz |
674 |
|
|
f(1,i) = f(1,i) + fx |
675 |
|
|
f(2,i) = f(2,i) + fy |
676 |
|
|
f(3,i) = f(3,i) + fz |
677 |
|
|
#endif |
678 |
|
|
|
679 |
|
|
if (do_stress) then |
680 |
|
|
tauTemp(1) = tauTemp(1) + fx * rxij |
681 |
|
|
tauTemp(2) = tauTemp(2) + fx * ryij |
682 |
|
|
tauTemp(3) = tauTemp(3) + fx * rzij |
683 |
|
|
tauTemp(4) = tauTemp(4) + fy * rxij |
684 |
|
|
tauTemp(5) = tauTemp(5) + fy * ryij |
685 |
|
|
tauTemp(6) = tauTemp(6) + fy * rzij |
686 |
|
|
tauTemp(7) = tauTemp(7) + fz * rxij |
687 |
|
|
tauTemp(8) = tauTemp(8) + fz * ryij |
688 |
|
|
tauTemp(9) = tauTemp(9) + fz * rzij |
689 |
|
|
endif |
690 |
|
|
|
691 |
|
|
|
692 |
|
|
endif |
693 |
|
|
enddo |
694 |
|
|
endif |
695 |
|
|
enddo |
696 |
|
|
endif |
697 |
|
|
|
698 |
mmeineke |
270 |
|
699 |
|
|
|
700 |
|
|
#ifdef IS_MPI |
701 |
|
|
!!distribute forces |
702 |
|
|
|
703 |
|
|
call scatter(fRow,f,plan_row3d) |
704 |
|
|
|
705 |
|
|
call scatter(fCol,fMPITemp,plan_col3d) |
706 |
|
|
|
707 |
|
|
do i = 1,nlocal |
708 |
|
|
f(1:3,i) = f(1:3,i) + fMPITemp(1:3,i) |
709 |
|
|
end do |
710 |
|
|
|
711 |
|
|
|
712 |
|
|
|
713 |
|
|
if (do_pot) then |
714 |
mmeineke |
285 |
! scatter/gather pot_row into the members of my column |
715 |
mmeineke |
270 |
call scatter(eRow,eTemp,plan_row) |
716 |
|
|
|
717 |
|
|
! scatter/gather pot_local into all other procs |
718 |
|
|
! add resultant to get total pot |
719 |
|
|
do i = 1, nlocal |
720 |
|
|
pe_local = pe_local + eTemp(i) |
721 |
|
|
enddo |
722 |
|
|
if (newtons_thrd) then |
723 |
|
|
eTemp = 0.0E0_DP |
724 |
|
|
call scatter(eCol,eTemp,plan_col) |
725 |
|
|
do i = 1, nlocal |
726 |
|
|
pe_local = pe_local + eTemp(i) |
727 |
|
|
enddo |
728 |
|
|
endif |
729 |
|
|
pe = pe_local |
730 |
|
|
endif |
731 |
mmeineke |
285 |
|
732 |
mmeineke |
270 |
#endif |
733 |
|
|
|
734 |
|
|
potE = pe |
735 |
|
|
|
736 |
mmeineke |
285 |
|
737 |
|
|
if (do_stress) then |
738 |
|
|
#ifdef IS_MPI |
739 |
|
|
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
740 |
|
|
mpi_comm_world,mpi_err) |
741 |
|
|
#else |
742 |
|
|
tau = tauTemp |
743 |
|
|
#endif |
744 |
|
|
endif |
745 |
|
|
|
746 |
|
|
|
747 |
mmeineke |
270 |
end subroutine do_lj_ff |
748 |
|
|
|
749 |
|
|
!! Calculates the potential between two lj particles based on two lj_atype pointers, optionally returns second |
750 |
|
|
!! derivatives. |
751 |
|
|
subroutine getLjPot(r,pot,dudr,atype1,atype2,d2,status) |
752 |
|
|
! arguments |
753 |
|
|
!! Length of vector between particles |
754 |
|
|
real( kind = dp ), intent(in) :: r |
755 |
|
|
!! Potential Energy |
756 |
|
|
real( kind = dp ), intent(out) :: pot |
757 |
|
|
!! Derivatve wrt postion |
758 |
|
|
real( kind = dp ), intent(out) :: dudr |
759 |
|
|
!! Second Derivative, optional, used mainly for normal mode calculations. |
760 |
|
|
real( kind = dp ), intent(out), optional :: d2 |
761 |
|
|
|
762 |
|
|
type (lj_atype), pointer :: atype1 |
763 |
|
|
type (lj_atype), pointer :: atype2 |
764 |
|
|
|
765 |
|
|
integer, intent(out), optional :: status |
766 |
|
|
|
767 |
|
|
! local Variables |
768 |
|
|
real( kind = dp ) :: sigma |
769 |
|
|
real( kind = dp ) :: sigma2 |
770 |
|
|
real( kind = dp ) :: sigma6 |
771 |
|
|
real( kind = dp ) :: epsilon |
772 |
|
|
|
773 |
|
|
real( kind = dp ) :: rcut |
774 |
|
|
real( kind = dp ) :: rcut2 |
775 |
|
|
real( kind = dp ) :: rcut6 |
776 |
|
|
real( kind = dp ) :: r2 |
777 |
|
|
real( kind = dp ) :: r6 |
778 |
|
|
|
779 |
|
|
real( kind = dp ) :: t6 |
780 |
|
|
real( kind = dp ) :: t12 |
781 |
|
|
real( kind = dp ) :: tp6 |
782 |
|
|
real( kind = dp ) :: tp12 |
783 |
|
|
real( kind = dp ) :: delta |
784 |
|
|
|
785 |
|
|
logical :: doSec = .false. |
786 |
|
|
|
787 |
|
|
integer :: errorStat |
788 |
|
|
|
789 |
|
|
!! Optional Argument Checking |
790 |
|
|
! Check to see if we need to do second derivatives |
791 |
|
|
|
792 |
|
|
if (present(d2)) doSec = .true. |
793 |
|
|
if (present(status)) status = 0 |
794 |
|
|
|
795 |
|
|
! Look up the correct parameters in the mixing matrix |
796 |
|
|
sigma = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma |
797 |
|
|
sigma2 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma2 |
798 |
|
|
sigma6 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma6 |
799 |
|
|
epsilon = ljMixed(atype1%atype_ident,atype2%atype_ident)%epsilon |
800 |
|
|
|
801 |
|
|
|
802 |
|
|
|
803 |
|
|
|
804 |
|
|
call getRcut(rcut,rcut2=rcut2,rcut6=rcut6,status=errorStat) |
805 |
|
|
|
806 |
|
|
r2 = r * r |
807 |
|
|
r6 = r2 * r2 * r2 |
808 |
|
|
|
809 |
|
|
t6 = sigma6/ r6 |
810 |
|
|
t12 = t6 * t6 |
811 |
|
|
|
812 |
|
|
|
813 |
|
|
|
814 |
|
|
tp6 = sigma6 / rcut6 |
815 |
|
|
tp12 = tp6*tp6 |
816 |
|
|
|
817 |
|
|
delta = -4.0E0_DP*epsilon * (tp12 - tp6) |
818 |
|
|
|
819 |
|
|
if (r.le.rcut) then |
820 |
|
|
pot = 4.0E0_DP * epsilon * (t12 - t6) + delta |
821 |
|
|
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / r |
822 |
|
|
if(doSec) d2 = 24.0E0_DP * epsilon * (26.0E0_DP*t12 - 7.0E0_DP*t6)/r/r |
823 |
|
|
else |
824 |
|
|
pot = 0.0E0_DP |
825 |
|
|
dudr = 0.0E0_DP |
826 |
|
|
if(doSec) d2 = 0.0E0_DP |
827 |
|
|
endif |
828 |
|
|
|
829 |
|
|
return |
830 |
|
|
|
831 |
|
|
|
832 |
|
|
|
833 |
|
|
end subroutine getLjPot |
834 |
|
|
|
835 |
|
|
|
836 |
|
|
!! Calculates the mixing for sigma or epslon based on character string for initialzition of mixing array. |
837 |
|
|
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
838 |
|
|
character(len=*) :: thisParam |
839 |
|
|
real(kind = dp) :: param1 |
840 |
|
|
real(kind = dp) :: param2 |
841 |
|
|
real(kind = dp ) :: myMixParam |
842 |
mmeineke |
285 |
character(len = getStringLen()) :: thisMixingRule |
843 |
mmeineke |
270 |
integer, optional :: status |
844 |
|
|
|
845 |
mmeineke |
285 |
!! get the mixing rules from the simulation |
846 |
|
|
thisMixingRule = returnMixingRules() |
847 |
mmeineke |
270 |
myMixParam = 0.0_dp |
848 |
|
|
|
849 |
|
|
if (present(status)) status = 0 |
850 |
mmeineke |
285 |
select case (thisMixingRule) |
851 |
|
|
case ("standard") |
852 |
|
|
select case (thisParam) |
853 |
|
|
case ("sigma") |
854 |
|
|
myMixParam = 0.5_dp * (param1 + param2) |
855 |
|
|
case ("epsilon") |
856 |
|
|
myMixParam = sqrt(param1 * param2) |
857 |
|
|
case default |
858 |
|
|
status = -1 |
859 |
|
|
end select |
860 |
|
|
case("LJglass") |
861 |
mmeineke |
270 |
case default |
862 |
|
|
status = -1 |
863 |
|
|
end select |
864 |
|
|
end function calcLJMix |
865 |
|
|
|
866 |
|
|
|
867 |
|
|
|
868 |
|
|
end module lj_ff |