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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 1.2 2003-03-21 22:11:50 chuckv Exp $, $Date: 2003-03-21 22:11:50 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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!! @version $Id: do_Forces.F90,v 1.13 2003-04-08 22:38:43 chuckv Exp $, $Date: 2003-04-08 22:38:43 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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module do_Forces |
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use force_globals |
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|
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if (FF_uses_GB .and. FF_uses_LJ) then |
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endif |
143 |
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if (.not. do_forces_initialized) then |
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!! Create neighbor lists |
145 |
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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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|
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– |
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do_forces_initialized = .true. |
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end subroutine init_FF |
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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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do_pot = do_pot_c |
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do_stress = do_stress_c |
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|
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! Gather all information needed by all force loops: |
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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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|
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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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|
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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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|
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call scatter(f_Row,f,plan_row3d) |
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|
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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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|
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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 |
409 |
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call scatter(t_Row,t_temp,plan_row3d) |
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do i = 1,nlocal |
411 |
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t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
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end do |
413 |
> |
t_temp = 0.0_dp |
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call scatter(t_Col,t_temp,plan_col3d) |
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|
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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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431 |
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pot_Temp = 0.0_DP |
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|
431 |
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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 |
485 |
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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 |
491 |
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call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
491 |
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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) |
493 |
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call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
493 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
495 |
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endif |
496 |
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end subroutine do_force_loop |
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|
508 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
508 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
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|
510 |
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real( kind = dp ) :: pot |
511 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
512 |
< |
real (kind=dp), dimension(:,:) :: A |
513 |
< |
real (kind=dp), dimension(:,:) :: f |
514 |
< |
real (kind=dp), dimension(:,:) :: t |
511 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
512 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
513 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
514 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
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|
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logical, intent(inout) :: do_pot, do_stress |
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integer, intent(in) :: i, j |
595 |
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real ( kind = dp ), intent(out) :: r_sq |
596 |
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real( kind = dp ) :: d(3) |
597 |
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real( kind = dp ) :: d_old(3) |
598 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
598 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
599 |
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d_old = d |
600 |
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! Wrap back into periodic box if necessary |
601 |
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if ( SimUsesPBC() ) then |
602 |
< |
|
602 |
> |
|
603 |
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d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
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int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
605 |
< |
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> |
|
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endif |
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r_sq = dot_product(d,d) |
608 |
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|
664 |
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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 |
646 |
– |
|
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end subroutine zero_work_arrays |
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|
669 |
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function skipThisPair(atom1, atom2) result(skip_it) |
707 |
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#else |
708 |
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unique_id_2 = atom2 |
709 |
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#endif |
710 |
< |
|
710 |
> |
|
711 |
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#ifdef IS_MPI |
712 |
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!! this situation should only arise in MPI simulations |
713 |
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if (unique_id_1 == unique_id_2) then |
717 |
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|
718 |
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!! this prevents us from doing the pair on multiple processors |
719 |
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if (unique_id_1 < unique_id_2) then |
720 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
721 |
< |
return |
720 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
721 |
> |
skip_it = .true. |
722 |
> |
return |
723 |
> |
endif |
724 |
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else |
725 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
726 |
< |
return |
725 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
726 |
> |
skip_it = .true. |
727 |
> |
return |
728 |
> |
endif |
729 |
|
endif |
730 |
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#endif |
731 |
< |
|
731 |
> |
|
732 |
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!! the rest of these situations can happen in all simulations: |
733 |
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do i = 1, nExcludes_global |
734 |
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if ((excludesGlobal(i) == unique_id_1) .or. & |
737 |
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return |
738 |
|
endif |
739 |
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enddo |
740 |
< |
|
740 |
> |
|
741 |
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do i = 1, nExcludes_local |
742 |
|
if (excludesLocal(1,i) == unique_id_1) then |
743 |
|
if (excludesLocal(2,i) == unique_id_2) then |