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chuckv |
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module lj_ff |
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use simulation |
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use definitions, ONLY : dp, ndim |
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chuckv |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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chuckv |
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implicit none |
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chuckv |
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PRIVATE |
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chuckv |
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chuckv |
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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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!! Starting Size for ljMixed Array |
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integer, parameter :: ljMixed_blocksize = 10 |
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type, public :: lj_atype |
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private |
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sequence |
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!! Unique number for place in linked list |
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integer :: atype_number = 0 |
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!! Unique indentifier number (ie atomic no, etc) |
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chuckv |
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integer :: atype_ident = 0 |
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chuckv |
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!! Mass of Particle |
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chuckv |
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real ( kind = dp ) :: mass = 0.0_dp |
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chuckv |
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!! Lennard-Jones epslon |
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chuckv |
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real ( kind = dp ) :: epslon = 0.0_dp |
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chuckv |
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!! Lennard-Jones Sigma |
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chuckv |
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real ( kind = dp ) :: sigma = 0.0_dp |
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chuckv |
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!! Lennard-Jones Sigma Squared |
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real ( kind = dp ) :: sigma2 = 0.0_dp |
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!! Lennard-Jones Sigma to sixth |
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real ( kind = dp ) :: sigma6 = 0.0_dp |
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!! Pointer for linked list creation |
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chuckv |
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type (lj_atype), pointer :: next => null() |
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end type lj_atype |
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!! Pointer type for atype ident array |
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type :: lj_atypePtr |
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type (lj_atype), pointer :: this => null() |
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end type lj_atypePtr |
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!! Global list of lj atypes in simulation |
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chuckv |
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type (lj_atype), pointer :: lj_atype_list => null() |
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!! LJ mixing array |
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type (lj_atype), dimension(:,:), allocatable, pointer :: ljMixed =>null() |
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!! identity pointer list for force loop. |
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type (lj_atypePtr), dimension(:), allocatable :: identPtrList |
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chuckv |
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chuckv |
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!! Neighbor list and commom arrays |
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integer, allocatable, dimension(:) :: point |
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integer, allocatable, dimension(:) :: list |
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#ifdef IS_MPI |
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! Universal routines: All types of force calculations will need these arrays |
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! Arrays specific to a type of force calculation should be declared in that module. |
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real( kind = dp ), allocatable, dimension(:,:) :: qRow |
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real( kind = dp ), allocatable, dimension(:,:) :: qColumn |
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real( kind = dp ), allocatable, dimension(:,:) :: fRow |
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real( kind = dp ), allocatable, dimension(:,:) :: fColumn |
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#endif |
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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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chuckv |
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contains |
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subroutine new_lj_atype(ident,mass,epslon,sigma,status) |
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real( kind = dp ), intent(in) :: mass |
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real( kind = dp ), intent(in) :: epslon |
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chuckv |
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real( kind = dp ), intent(in) :: sigma |
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integer, intent(in) :: ident |
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chuckv |
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integer, intent(out) :: status |
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chuckv |
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type (lj_atype), pointer :: this_lj_atype |
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type (lj_atype), pointer :: lj_atype_ptr |
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chuckv |
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type (lj_atype), allocatable, dimension(:,:), pointer :: thisMix |
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type (lj_atype), allocatable, dimension(:,:), pointer :: oldMix |
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chuckv |
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integer :: alloc_error |
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integer :: atype_counter = 0 |
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chuckv |
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integer :: alloc_size |
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chuckv |
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chuckv |
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status = 0 |
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chuckv |
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! allocate a new atype |
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chuckv |
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allocate(this_lj_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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this_lj_atype%mass = mass |
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this_lj_atype%epslon = epslon |
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this_lj_atype%sigma = sigma |
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chuckv |
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this_lj_atype%sigma2 = sigma * sigma |
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this_lj_atype%sigma6 = this_lj_atype%sigma2 * this_lj_atype%sigma2 & |
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* this_lj_atype%sigma2 |
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! assume that this atype will be successfully added |
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this_lj_atype%atype_ident = ident |
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this_lj_atype%number = n_lj_atypes + 1 |
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chuckv |
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chuckv |
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! First time through allocate a array of size ljMixed_blocksize |
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if(.not. associated(ljMixed)) then |
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allocate(thisMix(ljMixed_blocksize,ljMixed_blocksize)) |
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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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ljMixed => thisMix |
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! If we have outgrown ljMixed_blocksize, allocate a new matrix twice the size and |
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! point ljMix at the new matrix. |
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else if( (n_lj_atypes + 1) > size(ljMixed)) then |
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alloc_size = 2*size(ljMix) |
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allocate(thisMix(alloc_size,alloc_size)) |
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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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! point oldMix at old ljMixed array |
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oldMix => ljMixed |
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! Copy oldMix into new Mixed array |
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thisMix = oldMix |
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! Point ljMixed at new array |
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ljMixed => thisMix |
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! Free old array so we don't have a memory leak |
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deallocate(oldMix) |
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endif |
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! Find bottom of atype master list |
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chuckv |
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! if lj_atype_list is null then we are at the top of the list. |
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if (.not. associated(lj_atype_list)) then |
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lj_atype_ptr => this_lj_atype |
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atype_counter = 1 |
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chuckv |
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else ! we need to find the bottom of the list to insert new atype |
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chuckv |
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lj_atype_ptr => lj_atype_list%next |
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chuckv |
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atype_counter = 1 |
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chuckv |
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find_end: do |
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if (.not. associated(lj_atype_ptr%next)) then |
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exit find_end |
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end if |
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chuckv |
230 |
! Set up mixing for new atype and current atype in list |
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ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma = & |
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calcLJMix("sigma",this_lj_atype%sigma, & |
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lj_atype_prt%sigma) |
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ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 = & |
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ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma & |
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* ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma |
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ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma6 = & |
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ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 & |
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* ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 & |
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* ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%sigma2 |
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ljMix(this_lj_atype%atype_number,lj_atype_ptr%atype_number)%epslon = & |
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calcLJMix("epslon",this_lj_atype%epslon, & |
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lj_atype_prt%epslon) |
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! Advance to next pointer |
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lj_atype_ptr => lj_atype_ptr%next |
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atype_counter = atype_counter + 1 |
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chuckv |
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end do find_end |
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end if |
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chuckv |
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chuckv |
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chuckv |
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! Insert new atype at end of list |
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chuckv |
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lj_atype_ptr => this_lj_atype |
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chuckv |
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! Increment number of atypes |
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n_lj_atypes = n_lj_atypes + 1 |
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! Set up self mixing |
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ljMix(n_lj_atypes,n_lj_atypes)%sigma = this_lj_atype%sigma |
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ljMix(n_lj_atypes,n_lj_atypes)%sigma2 = ljMix(n_lj_atypes,n_lj_atypes)%sigma & |
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* ljMix(n_lj_atypes,n_lj_atypes)%sigma |
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ljMix(n_lj_atypes,n_lj_atypes)%sigma6 = ljMix(n_lj_atypes,n_lj_atypes)%sigma2 & |
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* ljMix(n_lj_atypes,n_lj_atypes)%sigma2 & |
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* ljMix(n_lj_atypes,n_lj_atypes)%sigma2 |
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ljMix(n_lj_atypes,n_lj_atypes)%epslon = this_lj_atype%epslon |
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chuckv |
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end subroutine new_lj_atype |
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chuckv |
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subroutine init_ljFF() |
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chuckv |
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chuckv |
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#ifdef IS_MPI |
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chuckv |
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chuckv |
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chuckv |
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chuckv |
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#endif |
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end subroutine init_ljFF |
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!! Takes an ident array and creates an atype pointer list |
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!! based on those identities |
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subroutine new_ljatypePtrList(mysize,ident,PtrList,status) |
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integer, intent(in) :: mysize |
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integer, intent(in) :: ident |
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integer, optional :: status |
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type(lj_atypePtr), dimension(:) :: PtrList |
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| 233 |
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integer :: thisIdent |
| 234 |
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integer :: i |
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integer :: alloc_error |
| 236 |
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type (lj_atype), pointer :: tmpPtr |
| 237 |
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| 238 |
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if (present(status)) status = 0 |
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| 240 |
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! First time through, allocate list |
| 241 |
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if (.not.(allocated)) then |
| 242 |
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allocate(PtrList(mysize)) |
| 243 |
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else |
| 244 |
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! We want to creat a new ident list so free old list |
| 245 |
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deallocate(PrtList) |
| 246 |
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allocate(PtrList(mysize)) |
| 247 |
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endif |
| 248 |
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| 249 |
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! Match pointer list |
| 250 |
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do i = 1, mysize |
| 251 |
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thisIdent = ident(i) |
| 252 |
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call getLJatype(thisIdent,tmpPtr) |
| 253 |
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| 254 |
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if (.not. associated(tmpPtr)) then |
| 255 |
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status = -1 |
| 256 |
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return |
| 257 |
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endif |
| 258 |
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| 259 |
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PtrList(i)%this => tmpPtr |
| 260 |
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end do |
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end subroutine new_ljatypePtrList |
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!! Finds a lj_atype based upon numerical ident |
| 265 |
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!! returns a null pointer if error |
| 266 |
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subroutine getLJatype(ident,ljAtypePtr) |
| 267 |
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integer, intent(in) :: ident |
| 268 |
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type (lj_atype), intent(out),pointer :: ljAtypePtr => null() |
| 269 |
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| 270 |
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type (lj_atype), pointer :: tmplj_atype_ptr => null() |
| 271 |
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| 272 |
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if(.not. associated(lj_atype_list)) return |
| 273 |
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| 274 |
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! Point at head of list. |
| 275 |
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tmplj_atype_ptr => lj_atype_list |
| 276 |
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find_ident: do |
| 277 |
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if (.not.associated(tmplj_atype_ptr)) then |
| 278 |
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exit find_ident |
| 279 |
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else if( lj_atype_ptr%atype_ident == ident) |
| 280 |
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ljAtypePtr => tmplj_atype_ptr |
| 281 |
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exit find_ident |
| 282 |
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endif |
| 283 |
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tmplj_atype_ptr => tmplj_atype_ptr%next |
| 284 |
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end do find_ident |
| 285 |
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| 286 |
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end subroutine getLJatype |
| 287 |
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! FORCE routine |
| 290 |
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!-------------------------------------------------------------> |
| 291 |
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subroutine do_lj_ff(q,f,potE,do_pot) |
| 292 |
chuckv |
222 |
real ( kind = dp ), dimension(ndim,) :: q |
| 293 |
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real ( kind = dp ), dimension(ndim,nLRparticles) :: f |
| 294 |
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real ( kind = dp ) :: potE |
| 295 |
chuckv |
216 |
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chuckv |
230 |
#ifdef MPI |
| 297 |
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real( kind = DP ), dimension(3,ncol) :: efr |
| 298 |
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real( kind = DP ) :: pot_local |
| 299 |
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#else |
| 300 |
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! real( kind = DP ), dimension(3,natoms) :: efr |
| 301 |
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#endif |
| 302 |
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| 303 |
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real( kind = DP ) :: pe |
| 304 |
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logical, :: update_nlist |
| 305 |
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logical :: do_pot |
| 306 |
chuckv |
216 |
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| 307 |
chuckv |
230 |
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 308 |
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integer :: nlist |
| 309 |
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integer :: j_start |
| 310 |
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integer :: tag_i,tag_j |
| 311 |
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real( kind = DP ) :: r, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
| 312 |
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real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
| 313 |
chuckv |
222 |
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| 314 |
chuckv |
230 |
integer :: nrow |
| 315 |
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integer :: ncol |
| 316 |
chuckv |
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| 319 |
chuckv |
230 |
#ifndef IS_MPI |
| 320 |
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nrow = natoms - 1 |
| 321 |
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ncol = natoms |
| 322 |
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#else |
| 323 |
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j_start = 1 |
| 324 |
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#endif |
| 325 |
chuckv |
222 |
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| 326 |
chuckv |
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call check(update_nlist) |
| 327 |
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| 328 |
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do_pot = .false. |
| 329 |
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if (present(pe)) do_pot = .true. |
| 330 |
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| 331 |
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#ifndef IS_MPI |
| 332 |
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nloops = nloops + 1 |
| 333 |
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pot = 0.0E0_DP |
| 334 |
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f = 0.0E0_DP |
| 335 |
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e = 0.0E0_DP |
| 336 |
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#else |
| 337 |
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f_row = 0.0E0_DP |
| 338 |
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f_col = 0.0E0_DP |
| 339 |
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| 340 |
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pot_local = 0.0E0_DP |
| 341 |
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| 342 |
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e_row = 0.0E0_DP |
| 343 |
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e_col = 0.0E0_DP |
| 344 |
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e_tmp = 0.0E0_DP |
| 345 |
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#endif |
| 346 |
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efr = 0.0E0_DP |
| 347 |
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| 348 |
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! communicate MPI positions |
| 349 |
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#ifdef MPI |
| 350 |
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call gather(q,q_row,plan_row3) |
| 351 |
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call gather(q,q_col,plan_col3) |
| 352 |
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#endif |
| 353 |
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| 354 |
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#ifndef MPI |
| 355 |
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| 356 |
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#endif |
| 357 |
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| 358 |
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if (update_nlist) then |
| 359 |
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| 360 |
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! save current configuration, contruct neighbor list, |
| 361 |
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! and calculate forces |
| 362 |
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call save_nlist() |
| 363 |
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| 364 |
|
|
nlist = 0 |
| 365 |
|
|
|
| 366 |
|
|
|
| 367 |
|
|
|
| 368 |
|
|
do i = 1, nrow |
| 369 |
|
|
point(i) = nlist + 1 |
| 370 |
|
|
#ifdef MPI |
| 371 |
|
|
tag_i = tag_row(i) |
| 372 |
|
|
rxi = q_row(1,i) |
| 373 |
|
|
ryi = q_row(2,i) |
| 374 |
|
|
rzi = q_row(3,i) |
| 375 |
|
|
#else |
| 376 |
|
|
j_start = i + 1 |
| 377 |
|
|
rxi = q(1,i) |
| 378 |
|
|
ryi = q(2,i) |
| 379 |
|
|
rzi = q(3,i) |
| 380 |
|
|
#endif |
| 381 |
|
|
|
| 382 |
|
|
inner: do j = j_start, ncol |
| 383 |
|
|
#ifdef MPI |
| 384 |
|
|
tag_j = tag_col(j) |
| 385 |
|
|
if (newtons_thrd) then |
| 386 |
|
|
if (tag_i <= tag_j) then |
| 387 |
|
|
if (mod(tag_i + tag_j,2) == 0) cycle inner |
| 388 |
|
|
else |
| 389 |
|
|
if (mod(tag_i + tag_j,2) == 1) cycle inner |
| 390 |
|
|
endif |
| 391 |
|
|
endif |
| 392 |
|
|
|
| 393 |
|
|
rxij = wrap(rxi - q_col(1,j), 1) |
| 394 |
|
|
ryij = wrap(ryi - q_col(2,j), 2) |
| 395 |
|
|
rzij = wrap(rzi - q_col(3,j), 3) |
| 396 |
|
|
#else |
| 397 |
|
|
|
| 398 |
|
|
rxij = wrap(rxi - q(1,j), 1) |
| 399 |
|
|
ryij = wrap(ryi - q(2,j), 2) |
| 400 |
|
|
rzij = wrap(rzi - q(3,j), 3) |
| 401 |
|
|
|
| 402 |
|
|
#endif |
| 403 |
|
|
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 404 |
|
|
|
| 405 |
|
|
#ifdef MPI |
| 406 |
|
|
if (rijsq <= rlstsq .AND. & |
| 407 |
|
|
tag_j /= tag_i) then |
| 408 |
|
|
#else |
| 409 |
|
|
if (rijsq < rlstsq) then |
| 410 |
|
|
#endif |
| 411 |
|
|
|
| 412 |
|
|
nlist = nlist + 1 |
| 413 |
|
|
if (nlist > size(list)) then |
| 414 |
|
|
call info("FORCE_LJ","error size list smaller then nlist") |
| 415 |
|
|
write(msg,*) "nlist size(list)", nlist, size(list) |
| 416 |
|
|
call info("FORCE_LJ",msg) |
| 417 |
|
|
#ifdef MPI |
| 418 |
|
|
call mpi_abort(MPI_COMM_WORLD,mpi_err) |
| 419 |
|
|
#endif |
| 420 |
|
|
stop |
| 421 |
|
|
endif |
| 422 |
|
|
list(nlist) = j |
| 423 |
|
|
|
| 424 |
|
|
|
| 425 |
|
|
if (rijsq < rcutsq) then |
| 426 |
|
|
|
| 427 |
|
|
r = dsqrt(rijsq) |
| 428 |
|
|
|
| 429 |
|
|
call LJ_mix(r,pot,dudr,d2,i,j) |
| 430 |
|
|
|
| 431 |
|
|
#ifdef MPI |
| 432 |
|
|
e_row(i) = e_row(i) + pot*0.5 |
| 433 |
|
|
e_col(i) = e_col(i) + pot*0.5 |
| 434 |
|
|
#else |
| 435 |
|
|
pe = pe + pot |
| 436 |
|
|
#endif |
| 437 |
|
|
|
| 438 |
|
|
efr(1,j) = -rxij |
| 439 |
|
|
efr(2,j) = -ryij |
| 440 |
|
|
efr(3,j) = -rzij |
| 441 |
|
|
|
| 442 |
|
|
do dim = 1, 3 |
| 443 |
|
|
|
| 444 |
|
|
|
| 445 |
|
|
drdx1 = efr(dim,j) / r |
| 446 |
|
|
ftmp = dudr * drdx1 |
| 447 |
|
|
|
| 448 |
|
|
|
| 449 |
|
|
#ifdef MPI |
| 450 |
|
|
f_col(dim,j) = f_col(dim,j) - ftmp |
| 451 |
|
|
f_row(dim,i) = f_row(dim,i) + ftmp |
| 452 |
|
|
#else |
| 453 |
|
|
|
| 454 |
|
|
f(dim,j) = f(dim,j) - ftmp |
| 455 |
|
|
f(dim,i) = f(dim,i) + ftmp |
| 456 |
|
|
|
| 457 |
|
|
#endif |
| 458 |
|
|
enddo |
| 459 |
|
|
endif |
| 460 |
|
|
endif |
| 461 |
|
|
enddo inner |
| 462 |
|
|
enddo |
| 463 |
|
|
|
| 464 |
|
|
#ifdef MPI |
| 465 |
|
|
point(nrow + 1) = nlist + 1 |
| 466 |
|
|
#else |
| 467 |
|
|
point(natoms) = nlist + 1 |
| 468 |
|
|
#endif |
| 469 |
|
|
|
| 470 |
|
|
else |
| 471 |
|
|
|
| 472 |
|
|
! use the list to find the neighbors |
| 473 |
|
|
do i = 1, nrow |
| 474 |
|
|
JBEG = POINT(i) |
| 475 |
|
|
JEND = POINT(i+1) - 1 |
| 476 |
|
|
! check thiat molecule i has neighbors |
| 477 |
|
|
if (jbeg .le. jend) then |
| 478 |
|
|
#ifdef MPI |
| 479 |
|
|
rxi = q_row(1,i) |
| 480 |
|
|
ryi = q_row(2,i) |
| 481 |
|
|
rzi = q_row(3,i) |
| 482 |
|
|
#else |
| 483 |
|
|
rxi = q(1,i) |
| 484 |
|
|
ryi = q(2,i) |
| 485 |
|
|
rzi = q(3,i) |
| 486 |
|
|
#endif |
| 487 |
|
|
do jnab = jbeg, jend |
| 488 |
|
|
j = list(jnab) |
| 489 |
|
|
#ifdef MPI |
| 490 |
|
|
rxij = wrap(rxi - q_col(1,j), 1) |
| 491 |
|
|
ryij = wrap(ryi - q_col(2,j), 2) |
| 492 |
|
|
rzij = wrap(rzi - q_col(3,j), 3) |
| 493 |
|
|
#else |
| 494 |
|
|
rxij = wrap(rxi - q(1,j), 1) |
| 495 |
|
|
ryij = wrap(ryi - q(2,j), 2) |
| 496 |
|
|
rzij = wrap(rzi - q(3,j), 3) |
| 497 |
|
|
#endif |
| 498 |
|
|
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 499 |
|
|
|
| 500 |
|
|
if (rijsq < rcutsq) then |
| 501 |
|
|
|
| 502 |
|
|
r = dsqrt(rijsq) |
| 503 |
|
|
|
| 504 |
|
|
call LJ_mix(r,pot,dudr,d2,i,j) |
| 505 |
|
|
#ifdef MPI |
| 506 |
|
|
e_row(i) = e_row(i) + pot*0.5 |
| 507 |
|
|
e_col(i) = e_col(i) + pot*0.5 |
| 508 |
|
|
#else |
| 509 |
|
|
if (do_pot) pe = pe + pot |
| 510 |
|
|
#endif |
| 511 |
|
|
|
| 512 |
|
|
|
| 513 |
|
|
efr(1,j) = -rxij |
| 514 |
|
|
efr(2,j) = -ryij |
| 515 |
|
|
efr(3,j) = -rzij |
| 516 |
|
|
|
| 517 |
|
|
do dim = 1, 3 |
| 518 |
|
|
|
| 519 |
|
|
drdx1 = efr(dim,j) / r |
| 520 |
|
|
ftmp = dudr * drdx1 |
| 521 |
|
|
#ifdef MPI |
| 522 |
|
|
f_col(dim,j) = f_col(dim,j) - ftmp |
| 523 |
|
|
f_row(dim,i) = f_row(dim,i) + ftmp |
| 524 |
|
|
#else |
| 525 |
|
|
f(dim,j) = f(dim,j) - ftmp |
| 526 |
|
|
f(dim,i) = f(dim,i) + ftmp |
| 527 |
|
|
#endif |
| 528 |
|
|
enddo |
| 529 |
|
|
endif |
| 530 |
|
|
enddo |
| 531 |
|
|
endif |
| 532 |
|
|
enddo |
| 533 |
|
|
endif |
| 534 |
|
|
|
| 535 |
|
|
|
| 536 |
|
|
|
| 537 |
|
|
#ifdef MPI |
| 538 |
|
|
!!distribute forces |
| 539 |
|
|
call scatter(f_row,f,plan_row3) |
| 540 |
|
|
|
| 541 |
|
|
call scatter(f_col,f_tmp,plan_col3) |
| 542 |
|
|
do i = 1,nlocal |
| 543 |
|
|
do dim = 1,3 |
| 544 |
|
|
f(dim,i) = f(dim,i) + f_tmp(dim,i) |
| 545 |
|
|
end do |
| 546 |
|
|
end do |
| 547 |
|
|
|
| 548 |
|
|
|
| 549 |
|
|
|
| 550 |
|
|
if (do_pot) then |
| 551 |
|
|
! scatter/gather pot_row into the members of my column |
| 552 |
|
|
call scatter(e_row,e_tmp,plan_row) |
| 553 |
|
|
|
| 554 |
|
|
! scatter/gather pot_local into all other procs |
| 555 |
|
|
! add resultant to get total pot |
| 556 |
|
|
do i = 1, nlocal |
| 557 |
|
|
pot_local = pot_local + e_tmp(i) |
| 558 |
|
|
enddo |
| 559 |
|
|
if (newtons_thrd) then |
| 560 |
|
|
e_tmp = 0.0E0_DP |
| 561 |
|
|
call scatter(e_col,e_tmp,plan_col) |
| 562 |
|
|
do i = 1, nlocal |
| 563 |
|
|
pot_local = pot_local + e_tmp(i) |
| 564 |
|
|
enddo |
| 565 |
|
|
endif |
| 566 |
|
|
endif |
| 567 |
|
|
#endif |
| 568 |
|
|
|
| 569 |
|
|
|
| 570 |
|
|
|
| 571 |
|
|
|
| 572 |
chuckv |
222 |
end subroutine do_lj_ff |
| 573 |
|
|
|
| 574 |
chuckv |
230 |
!! Calculates the potential between two lj particles, optionally returns second |
| 575 |
|
|
!! derivatives. |
| 576 |
|
|
subroutine getLjPot(r,pot,dudr,atype1,atype2,d2,status) |
| 577 |
|
|
! arguments |
| 578 |
|
|
!! Length of vector between particles |
| 579 |
|
|
real( kind = dp ), intent(in) :: r |
| 580 |
|
|
!! Potential Energy |
| 581 |
|
|
real( kind = dp ), intent(out) :: pot |
| 582 |
|
|
!! Derivatve wrt postion |
| 583 |
|
|
real( kind = dp ), intent(out) :: dudr |
| 584 |
|
|
!! Second Derivative, optional, used mainly for normal mode calculations. |
| 585 |
|
|
real( kind = dp ), intent(out), optional :: d2 |
| 586 |
|
|
|
| 587 |
|
|
type (lj_atype), intent(in) :: atype1 |
| 588 |
|
|
type (lj_atype), intent(in) :: atype2 |
| 589 |
chuckv |
222 |
|
| 590 |
chuckv |
230 |
integer, intent(out), optional :: status |
| 591 |
chuckv |
222 |
|
| 592 |
chuckv |
230 |
! local Variables |
| 593 |
|
|
real( kind = dp ) :: sigma |
| 594 |
|
|
real( kind = dp ) :: sigma2 |
| 595 |
|
|
real( kind = dp ) :: sigma6 |
| 596 |
|
|
real( kind = dp ) :: epslon |
| 597 |
|
|
|
| 598 |
|
|
real( kind = dp ) :: rcut |
| 599 |
|
|
real( kind = dp ) :: rcut2 |
| 600 |
|
|
real( kind = dp ) :: rcut6 |
| 601 |
|
|
real( kind = dp ) :: r2 |
| 602 |
|
|
real( kind = dp ) :: r6 |
| 603 |
|
|
|
| 604 |
|
|
real( kind = dp ) :: t6 |
| 605 |
|
|
real( kind = dp ) :: t12 |
| 606 |
|
|
real( kind = dp ) :: tp6 |
| 607 |
|
|
real( kind = dp ) :: tp12 |
| 608 |
|
|
real( kind = dp ) :: delta |
| 609 |
|
|
|
| 610 |
|
|
logical :: doSec = .false. |
| 611 |
|
|
|
| 612 |
|
|
integer :: errorStat |
| 613 |
|
|
|
| 614 |
|
|
!! Optional Argument Checking |
| 615 |
|
|
! Check to see if we need to do second derivatives |
| 616 |
|
|
|
| 617 |
|
|
if (present(d2)) doSec = .true. |
| 618 |
|
|
if (present(status)) status = 0 |
| 619 |
|
|
|
| 620 |
|
|
! Look up the correct parameters in the mixing matrix |
| 621 |
|
|
sigma = ljMixed(atype1%atype_ident,atype2_atype_ident)%sigma |
| 622 |
|
|
sigma2 = ljMixed(atype1%atype_ident,atype2_atype_ident)%sigma2 |
| 623 |
|
|
sigma6 = ljMixed(atype1%atype_ident,atype2_atype_ident)%sigma6 |
| 624 |
|
|
epslon = ljMixed(atype1%atype_ident,atype2_atype_ident)%epslon |
| 625 |
|
|
|
| 626 |
|
|
|
| 627 |
|
|
|
| 628 |
|
|
call getRcut(rcut,rcut2=rcut2,rcut6=rcut6,status=errorStat) |
| 629 |
|
|
|
| 630 |
|
|
r2 = r * r |
| 631 |
|
|
r6 = r2 * r2 * r2 |
| 632 |
|
|
|
| 633 |
|
|
t6 = sigma6/ r6 |
| 634 |
|
|
t12 = t6 * t6 |
| 635 |
|
|
|
| 636 |
|
|
|
| 637 |
|
|
|
| 638 |
|
|
tp6 = sigma6 / rcut6 |
| 639 |
|
|
tp12 = tp6*tp6 |
| 640 |
|
|
|
| 641 |
|
|
delta = -4.0E0_DP*epsilon * (tp12 - tp6) |
| 642 |
|
|
|
| 643 |
|
|
if (r.le.rcut) then |
| 644 |
|
|
u = 4.0E0_DP * epsilon * (t12 - t6) + delta |
| 645 |
|
|
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / r |
| 646 |
|
|
if(doSec) d2 = 24.0E0_DP * epsilon * (26.0E0_DP*t12 - 7.0E0_DP*t6)/r/r |
| 647 |
|
|
else |
| 648 |
|
|
u = 0.0E0_DP |
| 649 |
|
|
dudr = 0.0E0_DP |
| 650 |
|
|
if(doSec) d2 = 0.0E0_DP |
| 651 |
|
|
endif |
| 652 |
|
|
|
| 653 |
|
|
return |
| 654 |
|
|
|
| 655 |
|
|
|
| 656 |
|
|
|
| 657 |
|
|
end subroutine getLjPot |
| 658 |
|
|
|
| 659 |
|
|
|
| 660 |
|
|
!! Calculates the mixing for sigma or epslon based on character string |
| 661 |
|
|
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 662 |
|
|
character(len=*) :: thisParam |
| 663 |
|
|
real(kind = dp) :: param1 |
| 664 |
|
|
real(kind = dp) :: param2 |
| 665 |
|
|
real(kind = dp ) :: myMixParam |
| 666 |
|
|
integer, optional :: status |
| 667 |
|
|
|
| 668 |
|
|
|
| 669 |
|
|
myMixParam = 0.0_dp |
| 670 |
|
|
|
| 671 |
|
|
if (present(status)) status = 0 |
| 672 |
|
|
|
| 673 |
|
|
select case (thisParam) |
| 674 |
|
|
|
| 675 |
|
|
case ("sigma") |
| 676 |
|
|
myMixParam = 0.5_dp * (param1 + param2) |
| 677 |
|
|
case ("epslon") |
| 678 |
|
|
myMixParam = sqrt(param1 * param2) |
| 679 |
|
|
case default |
| 680 |
|
|
status = -1 |
| 681 |
|
|
end select |
| 682 |
|
|
|
| 683 |
|
|
end function calcLJMix |
| 684 |
|
|
|
| 685 |
|
|
|
| 686 |
|
|
|
| 687 |
chuckv |
215 |
end module lj_ff |
