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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 1.24 2003-07-23 22:13:59 chuckv Exp $, $Date: 2003-07-23 22:13:59 $, $Name: not supported by cvs2svn $, $Revision: 1.24 $ |
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!! @version $Id: do_Forces.F90,v 1.28 2003-08-08 21:22:37 chuckv Exp $, $Date: 2003-08-08 21:22:37 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $ |
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module do_Forces |
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use force_globals |
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use reaction_field |
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use gb_pair |
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use vector_class |
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use eam |
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use status |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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return |
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end if |
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endif |
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if (FF_uses_EAM) then |
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call init_EAM_FF(my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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end if |
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endif |
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if (FF_uses_GB) then |
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call check_gb_pair_FF(my_status) |
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return |
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endif |
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endif |
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havePolicies = .true. |
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if( haveRlist ) do_forces_initialized = .true. |
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end subroutine init_FF |
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nlocal = getNlocal() |
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natoms = nlocal |
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#endif |
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call check_initialization(localError) |
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if ( localError .ne. 0 ) then |
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call handleError("do_force_loop","Not Initialized") |
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error = -1 |
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return |
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end if |
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do_pot = do_pot_c |
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do_stress = do_stress_c |
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! Gather all information needed by all force loops: |
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#ifdef IS_MPI |
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endif |
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#endif |
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> |
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if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
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!! See if we need to update neighbor lists |
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call checkNeighborList(nlocal, q, listSkin, update_nlist) |
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!! do_prepair_loop_if_needed |
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!! if_mpi_scatter_stuff_from_prepair |
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!! if_mpi_gather_stuff_from_prepair_to_main_loop |
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!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
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#ifdef IS_MPI |
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neighborListSize = size(list) |
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nlist = 0 |
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do i = 1, natoms-1 |
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point(i) = nlist + 1 |
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if (rijsq < rlistsq) then |
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nlist = nlist + 1 |
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if (nlist > neighborListSize) then |
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point(natoms) = nlist + 1 |
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else !! (update) |
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! use the list to find the neighbors |
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do i = 1, natoms-1 |
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JBEG = POINT(i) |
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endif |
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#endif |
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!! Do rest of preforce calculations |
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< |
call do_preforce(nlocal,pot) |
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> |
!! do necessary preforce calculations |
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> |
call do_preforce(nlocal,pot) |
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> |
! we have already updated the neighbor list set it to false... |
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update_nlist = .false. |
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else |
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!! See if we need to update neighbor lists for non pre-pair |
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call checkNeighborList(nlocal, q, listSkin, update_nlist) |
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r = sqrt(rijsq) |
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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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me_j = atid(j) |
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#endif |
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< |
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> |
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if (FF_uses_EAM .and. SimUsesEAM()) then |
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call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
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call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
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if ( is_EAM_i .and. is_EAM_j ) & |
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call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
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endif |
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end subroutine do_prepair |
| 826 |
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+ |
end subroutine do_prepair |
| 828 |
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| 829 |
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+ |
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subroutine do_preforce(nlocal,pot) |
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integer :: nlocal |
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real( kind = dp ) :: pot |
| 835 |
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|
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< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 837 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 838 |
< |
endif |
| 836 |
> |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 837 |
> |
call calc_EAM_preforce_Frho(nlocal,pot) |
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> |
endif |
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| 841 |
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end subroutine do_preforce |
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error = 0 |
| 899 |
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! Make sure we are properly initialized. |
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if (.not. do_forces_initialized) then |
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write(*,*) "Forces not initialized" |
| 902 |
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error = -1 |
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return |
| 904 |
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endif |
| 946 |
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| 947 |
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#endif |
| 948 |
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| 949 |
+ |
|
| 950 |
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if (FF_uses_EAM .and. SimUsesEAM()) then |
| 951 |
+ |
call clean_EAM() |
| 952 |
+ |
endif |
| 953 |
+ |
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| 954 |
+ |
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| 955 |
+ |
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| 956 |
+ |
|
| 957 |
+ |
|
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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 |
| 1067 |
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doesit = FF_uses_RF |
| 1068 |
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end function FF_RequiresPostpairCalc |
| 1069 |
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|
| 1070 |
+ |
!! This cleans componets of force arrays belonging only to fortran |
| 1071 |
+ |
|
| 1072 |
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end module do_Forces |
