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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 1.4 2003-03-24 21:55:34 gezelter Exp $, $Date: 2003-03-24 21:55:34 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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!! @version $Id: do_Forces.F90,v 1.7 2003-04-01 16:50:14 chuckv Exp $, $Date: 2003-04-01 16:50:14 $, $Name: not supported by cvs2svn $, $Revision: 1.7 $ |
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module do_Forces |
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use force_globals |
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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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call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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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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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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#ifdef IS_MPI |
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!!distribute forces |
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call scatter(f_Row,f,plan_row3d) |
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f_temp = 0.0_dp |
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call scatter(f_Row,f_temp,plan_row3d) |
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do i = 1,nlocal |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
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end do |
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f_temp = 0.0_dp |
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call scatter(f_Col,f_temp,plan_col3d) |
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do i = 1,nlocal |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
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end do |
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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
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call scatter(t_Row,t,plan_row3d) |
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t_temp = 0.0_dp |
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call scatter(t_Row,t_temp,plan_row3d) |
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do i = 1,nlocal |
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t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
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end do |
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t_temp = 0.0_dp |
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call scatter(t_Col,t_temp,plan_col3d) |
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do i = 1,nlocal |
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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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! 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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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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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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#else |
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unique_id_2 = atom2 |
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#endif |
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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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!! 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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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 |
