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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 1.18 2003-07-14 21:28:54 mmeineke Exp $, $Date: 2003-07-14 21:28:54 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
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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 |
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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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|
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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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> |
|
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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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|
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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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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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> |
|
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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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+ |
|
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+ |
pot_Temp = 0.0_DP |
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|
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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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< |
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> |
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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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#endif |
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+ |
write(*,*) 'T(1) = ' |
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write(*,'(3es12.3)') t(1,1), t(1,2), t(1,3) |
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+ |
write(*,*) |
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+ |
|
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write(*,*) 'T(2) = ' |
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write(*,'(3es12.3)') t(2,1), t(2,2), t(2,3) |
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+ |
write(*,*) |
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+ |
|
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end subroutine do_force_loop |
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|
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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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|
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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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|
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logical, intent(inout) :: do_pot, do_stress |
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integer, intent(in) :: i, j |
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integer :: me_i, me_j |
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|
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r = sqrt(rijsq) |
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+ |
|
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+ |
write(*,*) 'ul(1) = ' |
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+ |
write(*,'(3es12.3)') u_l(1,1), u_l(1,2), u_l(1,3) |
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+ |
write(*,*) |
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+ |
|
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+ |
write(*,*) 'ul(2) = ' |
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+ |
write(*,'(3es12.3)') u_l(2,1), u_l(2,2), u_l(2,3) |
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+ |
write(*,*) |
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+ |
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+ |
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write(*,*) 'A(1) = ' |
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+ |
write(*,'(3es12.3)') A(1,1), A(2,1), A(3,1) |
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+ |
write(*,'(3es12.3)') A(4,1), A(5,1), A(6,1) |
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+ |
write(*,'(3es12.3)') A(7,1), A(8,1), A(9,1) |
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+ |
write(*,*) |
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+ |
write(*,*) 'A(2) = ' |
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+ |
write(*,'(3es12.3)') A(1,2), A(2,2), A(3,2) |
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+ |
write(*,'(3es12.3)') A(4,2), A(5,2), A(6,2) |
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+ |
write(*,'(3es12.3)') A(7,2), A(8,2), A(9,2) |
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+ |
write(*,*) |
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|
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+ |
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#ifdef IS_MPI |
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+ |
if (tagRow(i) .eq. tagColumn(j)) then |
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+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
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+ |
endif |
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|
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me_i = atid_row(i) |
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me_j = atid_col(j) |
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endif |
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endif |
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+ |
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+ |
|
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end subroutine do_pair |
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real (kind = dp), dimension(3) :: q_i |
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real (kind = dp), dimension(3) :: q_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) |
| 631 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
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< |
d_old = d |
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> |
real( kind = dp ) :: d(3), scaled(3) |
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> |
integer i |
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> |
|
| 632 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
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> |
|
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! Wrap back into periodic box if necessary |
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if ( SimUsesPBC() ) then |
| 636 |
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|
| 637 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 638 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 637 |
> |
if( .not.boxIsOrthorhombic ) then |
| 638 |
> |
! calc the scaled coordinates. |
| 639 |
> |
|
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> |
scaled = matmul(HmatInv, d) |
| 641 |
> |
|
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> |
! wrap the scaled coordinates |
| 643 |
> |
|
| 644 |
> |
scaled = scaled - anint(scaled) |
| 645 |
> |
|
| 646 |
> |
|
| 647 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 648 |
> |
! coordinates |
| 649 |
> |
|
| 650 |
> |
d = matmul(Hmat,scaled) |
| 651 |
> |
|
| 652 |
> |
else |
| 653 |
> |
! calc the scaled coordinates. |
| 654 |
> |
|
| 655 |
> |
do i = 1, 3 |
| 656 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
| 657 |
> |
|
| 658 |
> |
! wrap the scaled coordinates |
| 659 |
> |
|
| 660 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 661 |
> |
|
| 662 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 663 |
> |
! coordinates |
| 664 |
> |
|
| 665 |
> |
d(i) = scaled(i)*Hmat(i,i) |
| 666 |
> |
enddo |
| 667 |
> |
endif |
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|
| 669 |
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endif |
| 670 |
+ |
|
| 671 |
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r_sq = dot_product(d,d) |
| 672 |
< |
|
| 672 |
> |
|
| 673 |
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end subroutine get_interatomic_vector |
| 674 |
< |
|
| 674 |
> |
|
| 675 |
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subroutine check_initialization(error) |
| 676 |
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integer, intent(out) :: error |
| 677 |
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|
| 728 |
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rf = 0.0_dp |
| 729 |
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tau_Temp = 0.0_dp |
| 730 |
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virial_Temp = 0.0_dp |
| 658 |
– |
|
| 731 |
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end subroutine zero_work_arrays |
| 732 |
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|
| 733 |
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function skipThisPair(atom1, atom2) result(skip_it) |
| 771 |
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#else |
| 772 |
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unique_id_2 = atom2 |
| 773 |
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#endif |
| 774 |
< |
|
| 774 |
> |
|
| 775 |
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#ifdef IS_MPI |
| 776 |
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!! this situation should only arise in MPI simulations |
| 777 |
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if (unique_id_1 == unique_id_2) then |
| 781 |
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|
| 782 |
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!! this prevents us from doing the pair on multiple processors |
| 783 |
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if (unique_id_1 < unique_id_2) then |
| 784 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
| 785 |
< |
return |
| 784 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 785 |
> |
skip_it = .true. |
| 786 |
> |
return |
| 787 |
> |
endif |
| 788 |
|
else |
| 789 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
| 790 |
< |
return |
| 789 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 790 |
> |
skip_it = .true. |
| 791 |
> |
return |
| 792 |
> |
endif |
| 793 |
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endif |
| 794 |
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#endif |
| 795 |
< |
|
| 795 |
> |
|
| 796 |
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!! the rest of these situations can happen in all simulations: |
| 797 |
|
do i = 1, nExcludes_global |
| 798 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 801 |
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return |
| 802 |
|
endif |
| 803 |
|
enddo |
| 804 |
< |
|
| 804 |
> |
|
| 805 |
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do i = 1, nExcludes_local |
| 806 |
|
if (excludesLocal(1,i) == unique_id_1) then |
| 807 |
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if (excludesLocal(2,i) == unique_id_2) then |
