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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 1.15 2003-03-12 22:27:59 gezelter Exp $, $Date: 2003-03-12 22:27:59 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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!! @version $Id: do_Forces.F90,v 1.17 2003-03-13 00:33:18 chuckv Exp $, $Date: 2003-03-13 00:33:18 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
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use definitions |
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use atype_module |
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use neighborLists |
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use lj_FF |
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use sticky_FF |
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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 gb_FF |
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#ifdef IS_MPI |
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use mpiSimulation |
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public :: init_FF |
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public :: do_forces |
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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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integer, intent(out) :: thisStat |
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integer :: my_status |
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character(len = 100) :: mix_Policy |
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! be a smarter subroutine. |
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call init_lj_FF(my_status) |
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mix_Policy = "FIXME" |
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thisStat = 0 |
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call init_lj_FF(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 :: do_stress |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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integer :: nlocal |
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integer :: nrow |
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integer :: ncol |
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#endif |
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integer :: nlocal |
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integer :: natoms |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab |
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integer :: nlist |
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real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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real(kind=dp),dimension(3) :: d |
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real(kind=dp) :: rfpot, mu_i, virial |
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integer :: me_i |
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logical :: is_dp_i |
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integer :: neighborListSize |
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integer :: listerror |
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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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inner: do j = 1, ncol |
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if (check_exclude(i,j)) cycle inner: |
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if (checkExcludes(i,j)) cycle inner |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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if (rijsq < rlistsq) then |
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nlist = nlist + 1 |
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inner: do j = i+1, natoms |
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if (check_exclude(i,j)) cycle inner: |
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if (checkExcludes(i,j)) cycle inner |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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else !! (update) |
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! use the list to find the neighbors |
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do i = 1, nrow |
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do i = 1, natoms-1 |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
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pot_local = pot_local + pot_Temp(i) |
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enddo |
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endif |
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endif |
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#endif |
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if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
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if (FF_uses_RF .and. SimUsesRF()) then |
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do i = 1, getNlocal() |
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rfpot = 0.0_DP |
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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#else |
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call accumulate_self_rf(i, mu_i, u_l) |
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!! Get the reaction field contribution to the |
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!! potential and torques: |
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call reaction_field(i, mu_i, u_l, rfpot, t, do_pot) |
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call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
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#ifdef IS_MPI |
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pot_local = pot_local + rfpot |
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#else |
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endif |
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if (do_stress) then |
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mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
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call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
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call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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endif |
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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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!! Calculate any post force loop components, i.e. reaction field, etc. |
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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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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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real (kind=dp), dimension(9,getNlocal()) :: A |
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real (kind=dp), dimension(3,getNlocal()) :: f |
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real (kind=dp), dimension(3,getNlocal()) :: t |
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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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r = sqrt(rijsq) |
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logical :: is_LJ_i, is_LJ_j |
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logical :: is_DP_i, is_DP_j |
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logical :: is_Sticky_i, is_Sticky_j |
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integer :: me_i, me_j |
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r = sqrt(rijsq) |
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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endif |
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if (FF_uses_DP .and. SimUsesDP()) then |
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if (FF_uses_dipoles .and. SimUsesDipoles()) then |
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call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
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call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
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d(1:3) = q_i(1:3) - q_j(1:3) |
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! Wrap back into periodic box if necessary |
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if ( isPBC() ) then |
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d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
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int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
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if ( SimUsesPBC() ) then |
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d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,box(1:3)) * & |
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int(abs(d(1:3)/box(1:3) + 0.5_dp)) |
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endif |
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r_sq = dot_product(d,d) |
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end subroutine zero_work_arrays |
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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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!! 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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function checkExcludes(atom1,atom2) result(do_cycle) |
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!--------------- Arguments-------------------------- |
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! Index i |
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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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! Index j |
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integer,intent(in), optional :: atom2 |
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! Result do_cycle |
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! Result do_cycle |
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logical :: do_cycle |
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!--------------- Local variables-------------------- |
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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 |
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!--------------- END DECLARATIONS------------------ |
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integer :: i, j |
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!--------------- END DECLARATIONS------------------ |
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do_cycle = .false. |
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#ifdef IS_MPI |
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tag_i = tagRow(atom1) |
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#else |
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tag_i = tag(atom1) |
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#endif |
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!! Check global excludes first |
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!! Check global excludes first |
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if (.not. present(atom2)) then |
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do i = 1,nGlobalExcludes |
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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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return |
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return !! return after checking globals |
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end if |
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!! we return if j not present here. |
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tag_j = tagColumn(j) |
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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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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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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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endif |
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do i = 1, nLocalExcludes |
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if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
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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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return |
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end if |
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end do |
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end function checkExcludes |
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function FF_UsesDirectionalAtoms() result(doesit) |
