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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 1.26 2003-07-30 21:17:01 chuckv Exp $, $Date: 2003-07-30 21:17:01 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $ |
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!! @version $Id: do_Forces.F90,v 1.41 2004-01-05 21:00:05 chuckv Exp $, $Date: 2004-01-05 21:00:05 $, $Name: not supported by cvs2svn $, $Revision: 1.41 $ |
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module do_Forces |
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use force_globals |
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public :: do_force_loop |
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public :: setRlistDF |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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real, save :: forceTime = 0 |
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real :: forceTimeInitial, forceTimeFinal |
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integer :: nLoops |
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#endif |
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|
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contains |
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|
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subroutine setRlistDF( this_rlist ) |
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|
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|
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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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real( kind = DP ) :: pot_local |
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integer :: nrow |
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integer :: ncol |
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integer :: nprocs |
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#endif |
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integer :: nlocal |
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integer :: natoms |
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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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real(kind=dp) :: listSkin = 1.0 |
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|
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!! initialize local variables |
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|
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nlocal = getNlocal() |
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natoms = nlocal |
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#endif |
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write(*,*) "Inside do_Force Loop" |
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|
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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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do_pot = do_pot_c |
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do_stress = do_stress_c |
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|
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|
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! Gather all information needed by all force loops: |
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|
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#ifdef IS_MPI |
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endif |
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|
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#endif |
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|
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!! Begin force loop timing: |
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#ifdef PROFILE |
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call cpu_time(forceTimeInitial) |
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nloops = nloops + 1 |
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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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|
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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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|
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do i = 1, natoms-1 |
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point(i) = nlist + 1 |
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|
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|
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if (rijsq < rlistsq) then |
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|
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nlist = nlist + 1 |
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|
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if (nlist > neighborListSize) then |
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point(natoms) = nlist + 1 |
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|
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else !! (update) |
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|
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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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#ifdef IS_MPI |
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|
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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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|
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if (update_nlist) then |
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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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! phew, done with main loop. |
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|
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!! Do timing |
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#ifdef PROFILE |
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call cpu_time(forceTimeFinal) |
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forceTime = forceTime + forceTimeFinal - forceTimeInitial |
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#endif |
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|
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|
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#ifdef IS_MPI |
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!!distribute forces |
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|
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tau = tau_Temp |
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virial = virial_Temp |
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endif |
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#endif |
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|
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end subroutine do_force_loop |
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|
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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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logical :: is_EAM_i,is_EAM_j |
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logical :: is_Sticky_i, is_Sticky_j |
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integer :: me_i, me_j |
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integer :: propPack_i |
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integer :: propPack_j |
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r = sqrt(rijsq) |
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#ifdef IS_MPI |
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|
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#endif |
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|
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call getElementProperty(atypes, me_i, "propertyPack", propPack_i) |
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call getElementProperty(atypes, me_j, "propertyPack", propPack_j) |
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|
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! unpack the properties |
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|
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if (iand(propPack_i, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) is_LJ_i = .true. |
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if (iand(propPack_i, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) is_DP_i = .true. |
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if (iand(propPack_i, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) is_Sticky_i = .true. |
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if (iand(propPack_i, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) is_GB_i = .true. |
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if (iand(propPack_i, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) is_EAM_i = .true. |
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|
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if (iand(propPack_j, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) is_LJ_j = .true. |
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if (iand(propPack_j, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) is_DP_j = .true. |
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if (iand(propPack_j, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) is_Sticky_j = .true. |
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if (iand(propPack_j, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) is_GB_j = .true. |
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if (iand(propPack_j, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) is_EAM_j = .true. |
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|
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|
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if (FF_uses_LJ .and. SimUsesLJ()) then |
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call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
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call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
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|
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if ( is_LJ_i .and. is_LJ_j ) & |
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call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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|
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endif |
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|
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if (FF_uses_dipoles .and. SimUsesDipoles()) then |
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call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
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call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
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|
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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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|
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if (FF_uses_Sticky .and. SimUsesSticky()) then |
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|
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call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
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call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
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|
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if ( is_Sticky_i .and. is_Sticky_j ) then |
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call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
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do_pot, do_stress) |
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|
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|
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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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|
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if ( is_GB_i .and. is_GB_j ) then |
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call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
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do_pot, do_stress) |
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endif |
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|
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endif |
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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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|
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if ( is_EAM_i .and. is_EAM_j ) & |
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call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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endif |
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|
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endif |
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end subroutine do_pair |
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|
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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 |
834 |
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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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|
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#endif |
846 |
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|
846 |
> |
|
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if (FF_uses_EAM .and. SimUsesEAM()) then |
848 |
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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 |
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|
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end subroutine do_prepair |
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|
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|
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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 |
863 |
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|
864 |
< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
865 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
866 |
< |
endif |
864 |
> |
if (FF_uses_EAM .and. SimUsesEAM()) then |
865 |
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call calc_EAM_preforce_Frho(nlocal,pot) |
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endif |
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|
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|
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end subroutine do_preforce |
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|
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#endif |
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|
977 |
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|
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if (FF_uses_EAM .and. SimUsesEAM()) then |
979 |
+ |
call clean_EAM() |
980 |
+ |
endif |
981 |
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|
982 |
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|
983 |
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|
984 |
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|
985 |
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|
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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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doesit = FF_uses_RF |
1096 |
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end function FF_RequiresPostpairCalc |
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|
1098 |
+ |
#ifdef PROFILE |
1099 |
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function getforcetime() result(totalforcetime) |
1100 |
+ |
real(kind=dp) :: totalforcetime |
1101 |
+ |
totalforcetime = forcetime |
1102 |
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end function getforcetime |
1103 |
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#endif |
1104 |
+ |
|
1105 |
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!! This cleans componets of force arrays belonging only to fortran |
1106 |
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|
1107 |
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end module do_Forces |