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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 1.39 2003-12-19 17:25:00 mmeineke Exp $, $Date: 2003-12-19 17:25:00 $, $Name: not supported by cvs2svn $, $Revision: 1.39 $ |
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module do_Forces |
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use force_globals |
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public :: setRlistDF |
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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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public :: getforcetime |
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real, save :: forceTime = 0 |
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real :: forceTimeInitial, forceTimeFinal |
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#endif |
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contains |
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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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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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!! 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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tau = tau_Temp |
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virial = virial_Temp |
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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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doesit = FF_uses_RF |
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end function FF_RequiresPostpairCalc |
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+ |
#ifdef PROFILE |
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function getforcetime() return(totalforcetime) |
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real(kind=dp) :: totalforcetime |
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totalforcetime = forcetime |
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end function getforcetime |
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#endif |
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|
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!! This cleans componets of force arrays belonging only to fortran |
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end module do_Forces |
