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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 1.32 2003-10-28 16:03:35 gezelter Exp $, $Date: 2003-10-28 16:03:35 $, $Name: not supported by cvs2svn $, $Revision: 1.32 $ |
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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_LJ) then |
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select case (LJMIXPOLICY) |
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< |
case (1) |
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< |
call init_lj_FF(1, my_status) |
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< |
case (2) |
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< |
call init_lj_FF(2, my_status) |
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> |
case (LB_MIXING_RULE) |
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> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
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> |
case (EXPLICIT_MIXING_RULE) |
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> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
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case default |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
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thisStat = -1 |
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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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#endif |
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– |
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– |
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end subroutine do_force_loop |
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