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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 1.29 2003-08-13 21:20:20 chuckv Exp $, $Date: 2003-08-13 21:20:20 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.37 2003-11-21 19:31:05 chrisfen Exp $, $Date: 2003-11-21 19:31:05 $, $Name: not supported by cvs2svn $, $Revision: 1.37 $ |
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module do_Forces |
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use force_globals |
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if (FF_uses_EAM) then |
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< |
call init_EAM_FF(my_status) |
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> |
call init_EAM_FF(my_status) |
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if (my_status /= 0) then |
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+ |
write(*,*) "init_EAM_FF returned a bad status" |
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thisStat = -1 |
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return |
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end if |
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integer :: listerror, error |
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integer :: localError |
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< |
real(kind=dp) :: listSkin = 1.0 |
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< |
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> |
real(kind=dp) :: listSkin = 1.0 |
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!! initialize local variables |
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#ifdef IS_MPI |
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if (update_nlist) then |
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– |
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!! save current configuration, construct neighbor list, |
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!! and calculate forces |
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call saveNeighborList(nlocal, q) |
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#else |
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if (update_nlist) then |
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< |
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> |
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call saveNeighborList(natoms, q) |
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#endif |
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– |
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– |
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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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call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
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if ( is_DP_i .and. is_DP_j ) then |
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– |
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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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if (FF_uses_GB .and. SimUsesGB()) then |
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+ |
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call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
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call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
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