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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 1.27 2003-08-07 00:47:33 chuckv Exp $, $Date: 2003-08-07 00:47:33 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $ |
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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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public :: do_force_loop |
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public :: setRlistDF |
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|
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#ifdef PROFILE |
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real(kind = dp) :: forceTime |
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real(kind = dp) :: forceTimeInitial, forceTimeFinal |
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real(kind = dp) :: globalForceTime |
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real(kind = dp) :: maxForceTime |
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integer, save :: nloops = 0 |
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#endif |
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|
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contains |
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subroutine setRlistDF( this_rlist ) |
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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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!! initialize local variables |
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endif |
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#endif |
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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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if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
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!! See if we need to update neighbor lists |
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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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#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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! 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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! phew, done with main loop. |
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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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#ifdef IS_MPI |
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!!distribute forces |
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endif |
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#endif |
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#ifdef PROFILE |
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if (do_pot) then |
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#ifdef IS_MPI |
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call printCommTime() |
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call mpi_allreduce(forceTime,globalForceTime,1,MPI_DOUBLE_PRECISION, & |
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mpi_sum,mpi_comm_world,mpi_err) |
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call mpi_allreduce(forceTime,maxForceTime,1,MPI_DOUBLE_PRECISION, & |
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MPI_MAX,mpi_comm_world,mpi_err) |
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call mpi_comm_size( MPI_COMM_WORLD, nprocs,mpi_err) |
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if (getMyNode() == 0) then |
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write(*,*) "Total processor time spent in force calculations is: ", globalForceTime |
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write(*,*) "Total Time spent in force loop per processor is: ", globalforceTime/nprocs |
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write(*,*) "Maximum force time on any processor is: ", maxForceTime |
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end if |
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#else |
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write(*,*) "Time spent in force loop is: ", forceTime |
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#endif |
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endif |
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#endif |
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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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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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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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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 |
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end subroutine do_prepair |
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#endif |
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if (FF_uses_EAM .and. SimUsesEAM()) then |
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call clean_EAM() |
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endif |
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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 |
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end function FF_RequiresPostpairCalc |
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!! This cleans componets of force arrays belonging only to fortran |
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end module do_Forces |
