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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 1.8 2003-04-04 19:57:01 mmeineke Exp $, $Date: 2003-04-04 19:57:01 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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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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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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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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if ( is_DP_i .and. is_DP_j ) then |
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< |
call do_dipole_pair(natoms,i, j, d, r, rijsq, pot, u_l, f, t, & |
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> |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
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do_pot, do_stress) |
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if (FF_uses_RF .and. SimUsesRF()) then |
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call accumulate_rf(i, j, r, u_l) |
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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) |
