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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: do_Forces.F90,v 1.16 2003-03-12 23:15:46 gezelter Exp $, $Date: 2003-03-12 23:15:46 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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!! @version $Id: do_Forces.F90,v 1.19 2003-03-13 17:45:54 gezelter Exp $, $Date: 2003-03-13 17:45:54 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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use lj |
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use sticky_pair |
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use dipole_dipole |
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use reaction_field |
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#ifdef IS_MPI |
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use mpiSimulation |
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logical, save :: FF_uses_GB |
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logical, save :: FF_uses_EAM |
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– |
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public :: init_FF |
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public :: do_force_loop |
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contains |
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subroutine init_FF(thisStat) |
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integer, intent(out) :: my_status |
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integer :: thisStat = 0 |
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subroutine init_FF(LJ_mix_policy, use_RF_c, thisStat) |
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logical(kind = 2), intent(in) :: use_RF_c |
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logical :: use_RF_f |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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character(len = 100) :: LJ_mix_Policy |
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integer, pointer :: MatchList(:) |
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|
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!! Fortran's version of a cast: |
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use_RF_f = use_RF_c |
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! be a smarter subroutine. |
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!! assume things are copacetic, unless they aren't |
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thisStat = 0 |
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|
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!! init_FF is called *after* all of the atom types have been |
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!! defined in atype_module using the new_atype subroutine. |
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!! |
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!! this will scan through the known atypes and figure out what |
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!! interactions are used by the force field. |
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FF_uses_LJ = .false. |
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FF_uses_sticky = .false. |
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FF_uses_dipoles = .false. |
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FF_uses_GB = .false. |
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FF_uses_EAM = .false. |
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call init_lj_FF(my_status) |
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call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_LJ = .true. |
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call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_dipoles = .true. |
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|
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call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
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MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_Sticky = .true. |
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|
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call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_GB = .true. |
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|
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call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
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|
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!! check to make sure the use_RF setting makes sense |
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if (use_RF_f) then |
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if (FF_uses_dipoles) then |
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FF_uses_RF = .true. |
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call initialize_rf() |
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else |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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thisStat = -1 |
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return |
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endif |
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endif |
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|
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call init_lj_FF(LJ_mix_Policy, my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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logical :: is_dp_i |
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integer :: neighborListSize |
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integer :: listerror, error |
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integer :: localError |
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!! initialize local variables |
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natoms = nlocal |
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#endif |
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call getRcut(rcut,rcut2=rcutsq) |
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call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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call check_initialization() |
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call check_initialization(localError) |
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if ( localError .ne. 0 ) then |
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error = -1 |
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return |
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end if |
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call zero_work_arrays() |
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do_pot = do_pot_c |
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!! save current configuration, construct neighbor list, |
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!! and calculate forces |
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call save_neighborList(q) |
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call saveNeighborList(q) |
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
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inner: do j = 1, ncol |
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if (checkExcludes(i,j)) cycle inner: |
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if (skipThisPair(i,j)) cycle inner |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call save_neighborList(q) |
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call saveNeighborList(q) |
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
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inner: do j = i+1, natoms |
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if (checkExcludes(i,j)) cycle inner: |
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if (skipThisPair(i,j)) cycle inner |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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#endif |
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end subroutine do_force_loop |
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!! Calculate any pre-force loop components and update nlist if necessary. |
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subroutine do_preForce(updateNlist) |
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logical, intent(inout) :: updateNlist |
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end subroutine do_preForce |
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!! Calculate any post force loop components, i.e. reaction field, etc. |
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subroutine do_postForce() |
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end subroutine do_postForce |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
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real( kind = dp ) :: pot |
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logical, intent(inout) :: do_pot, do_stress |
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integer, intent(in) :: i, j |
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real ( kind = dp ), intent(in) :: rijsq |
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real ( kind = dp ), intent(inout) :: rijsq |
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real ( kind = dp ) :: r |
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real ( kind = dp ), intent(inout) :: d(3) |
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logical :: is_LJ_i, is_LJ_j |
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subroutine check_initialization(error) |
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integer, intent(out) :: error |
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error = 0 |
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! Make sure we are properly initialized. |
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if (.not. do_Forces_initialized) then |
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if (.not. do_forces_initialized) then |
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write(default_error,*) "ERROR: do_Forces has not been initialized!" |
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error = -1 |
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return |
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endif |
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#ifdef IS_MPI |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
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return |
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endif |
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#endif |
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return |
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end subroutine check_initialization |
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pot_Row = 0.0_dp |
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pot_Col = 0.0_dp |
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pot_Temp = 0.0_dp |
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rf_Row = 0.0_dp |
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rf_Col = 0.0_dp |
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rf_Temp = 0.0_dp |
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#endif |
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rf = 0.0_dp |
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tau_Temp = 0.0_dp |
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virial_Temp = 0.0_dp |
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end subroutine zero_work_arrays |
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function skipThisPair(atom1, atom2) result(skip_it) |
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integer, intent(in) :: atom1 |
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integer, intent(in), optional :: atom2 |
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logical :: skip_it |
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integer :: unique_id_1, unique_id_2 |
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integer :: i |
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!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
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!! We don't want 2 processors doing the same i j pair twice. |
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!! Also checks to see if i and j are the same particle. |
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skip_it = .false. |
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function checkExcludes(atom1,atom2) result(do_cycle) |
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!--------------- Arguments-------------------------- |
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! Index i |
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integer,intent(in) :: atom1 |
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! Index j |
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integer,intent(in), optional :: atom2 |
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! Result do_cycle |
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logical :: do_cycle |
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!--------------- Local variables-------------------- |
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integer :: tag_i |
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integer :: tag_j |
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integer :: i, j |
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!--------------- END DECLARATIONS------------------ |
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do_cycle = .false. |
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!! there are a number of reasons to skip a pair or a particle |
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!! mostly we do this to exclude atoms who are involved in short |
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!! range interactions (bonds, bends, torsions), but we also need |
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!! to exclude some overcounted interactions that result from |
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!! the parallel decomposition |
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#ifdef IS_MPI |
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tag_i = tagRow(atom1) |
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> |
!! in MPI, we have to look up the unique IDs for each atom |
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> |
unique_id_1 = tagRow(atom1) |
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#else |
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tag_i = tag(atom1) |
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> |
!! in the normal loop, the atom numbers are unique |
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unique_id_1 = atom1 |
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#endif |
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!! Check global excludes first |
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> |
!! We were called with only one atom, so just check the global exclude |
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!! list for this atom |
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if (.not. present(atom2)) then |
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do i = 1, nExcludes_global |
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if (excludeGlobal(i) == tag_i) then |
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do_cycle = .true. |
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> |
if (excludesGlobal(i) == unique_id_1) then |
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skip_it = .true. |
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return |
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end if |
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end do |
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return !! return after checking globals |
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> |
return |
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end if |
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!! we return if atom2 not present here. |
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tag_j = tagColumn(atom2) |
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if (tag_i == tag_j) then |
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do_cycle = .true. |
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#ifdef IS_MPI |
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unique_id_2 = tagColumn(atom2) |
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#else |
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unique_id_2 = atom2 |
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#endif |
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> |
|
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#ifdef IS_MPI |
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!! this situation should only arise in MPI simulations |
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> |
if (unique_id_1 == unique_id_2) then |
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skip_it = .true. |
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return |
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end if |
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if (tag_i < tag_j) then |
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if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
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!! this prevents us from doing the pair on multiple processors |
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> |
if (unique_id_1 < unique_id_2) then |
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if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
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return |
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else |
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if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
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> |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
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endif |
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< |
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< |
do i = 1, nExcludes_local |
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if ((tag_i == excludesLocal(1,i)) .and. (excludesLocal(2,i) < 0)) then |
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do_cycle = .true. |
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> |
#endif |
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> |
|
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> |
!! the rest of these situations can happen in all simulations: |
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> |
do i = 1, nExcludes_global |
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> |
if ((excludesGlobal(i) == unique_id_1) .or. & |
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(excludesGlobal(i) == unique_id_2)) then |
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skip_it = .true. |
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return |
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end if |
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endif |
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enddo |
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> |
|
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do i = 1, nExcludes_local |
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> |
if (excludesLocal(1,i) == unique_id_1) then |
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> |
if (excludesLocal(2,i) == unique_id_2) then |
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skip_it = .true. |
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> |
return |
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> |
endif |
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> |
else |
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> |
if (excludesLocal(1,i) == unique_id_2) then |
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> |
if (excludesLocal(2,i) == unique_id_1) then |
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> |
skip_it = .true. |
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> |
return |
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> |
endif |
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> |
endif |
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> |
endif |
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end do |
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< |
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< |
end function checkExcludes |
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> |
return |
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> |
end function skipThisPair |
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function FF_UsesDirectionalAtoms() result(doesit) |
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logical :: doesit |
