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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 1.5 2003-03-31 21:50:59 chuckv Exp $, $Date: 2003-03-31 21:50:59 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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!! @version $Id: do_Forces.F90,v 1.14 2003-04-10 16:22:00 mmeineke Exp $, $Date: 2003-04-10 16:22:00 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
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module do_Forces |
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use force_globals |
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if (FF_uses_GB .and. FF_uses_LJ) then |
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endif |
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< |
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if (.not. do_forces_initialized) then |
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!! Create neighbor lists |
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call expandNeighborList(getNlocal(), my_status) |
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if (my_Status /= 0) then |
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write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
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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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do_forces_initialized = .true. |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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logical :: do_pot |
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logical :: do_stress |
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#ifdef IS_MPI |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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integer :: nrow |
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integer :: ncol |
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!! initialize local variables |
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#ifdef IS_MPI |
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pot_local = 0.0_dp |
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nlocal = getNlocal() |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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nlocal = getNlocal() |
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natoms = nlocal |
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#endif |
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> |
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call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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!! save current configuration, construct neighbor list, |
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!! and calculate forces |
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call saveNeighborList(q) |
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call saveNeighborList(nlocal, q) |
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neighborListSize = size(list) |
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nlist = 0 |
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if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t,pot) |
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u_l, A, f, t, pot_local) |
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endif |
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endif |
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enddo inner |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t,pot) |
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u_l, A, f, t, pot_local) |
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enddo |
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endif |
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call saveNeighborList(q) |
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call saveNeighborList(natoms, q) |
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neighborListSize = size(list) |
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if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t,pot) |
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u_l, A, f, t, pot) |
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endif |
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endif |
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enddo inner |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t,pot) |
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u_l, A, f, t, pot) |
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enddo |
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endif |
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if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
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call scatter(pot_Row, pot_Temp, plan_row) |
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< |
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! scatter/gather pot_local into all other procs |
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! add resultant to get total pot |
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do i = 1, nlocal |
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pot_local = pot_local + pot_Temp(i) |
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enddo |
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pot_Temp = 0.0_DP |
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– |
pot_Temp = 0.0_DP |
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– |
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call scatter(pot_Col, pot_Temp, plan_col) |
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do i = 1, nlocal |
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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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#ifdef IS_MPI |
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if (do_pot) then |
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write(*,*) "Fortran is on pot:, pot, pot_local ", pot,pot_local |
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pot = pot_local |
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pot = pot + pot_local |
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!! we assume the c code will do the allreduce to get the total potential |
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!! we could do it right here if we needed to... |
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endif |
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if (do_stress) then |
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call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
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call mpi_allreduce(tau_Temp, tau,9,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
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call mpi_allreduce(virial_Temp, virial,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_force_loop |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
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> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(:,:) :: u_l |
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real (kind=dp), dimension(:,:) :: A |
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real (kind=dp), dimension(:,:) :: f |
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real (kind=dp), dimension(:,:) :: t |
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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(out) :: r_sq |
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real( kind = dp ) :: d(3) |
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real( kind = dp ) :: d_old(3) |
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d(1:3) = q_i(1:3) - q_j(1:3) |
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d(1:3) = q_j(1:3) - q_i(1:3) |
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d_old = d |
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! Wrap back into periodic box if necessary |
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if ( SimUsesPBC() ) then |
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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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– |
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end subroutine zero_work_arrays |
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function skipThisPair(atom1, atom2) result(skip_it) |
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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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> |
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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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!! 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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if (mod(unique_id_1 + unique_id_2,2) == 0) 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 (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
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return |
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if (mod(unique_id_1 + unique_id_2,2) == 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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< |
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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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return |
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endif |
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enddo |
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< |
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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 |
