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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 1.11 2003-04-07 20:50:46 chuckv Exp $, $Date: 2003-04-07 20:50:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.15 2003-04-11 15:16:59 gezelter Exp $, $Date: 2003-04-11 15:16:59 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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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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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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endif |
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if (do_stress) then |
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< |
call mpi_allreduce(tau_Temp, tau,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_Temp, virial,1,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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integer :: me_i, me_j |
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r = sqrt(rijsq) |
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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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me_i = atid_row(i) |
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me_j = atid_col(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 |
