!-------------------------------------------------------------------------------------------------- ! $Id: DAMASK_spectral_SolverAL.f90 1654 2012-08-03 09:25:48Z MPIE\m.diehl $ !-------------------------------------------------------------------------------------------------- !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH !> @brief Basic scheme PETSc solver !-------------------------------------------------------------------------------------------------- module DAMASK_spectral_SolverBasicPETSc use prec, only: & pInt, & pReal use math, only: & math_I3 use DAMASK_spectral_Utilities, only: & tSolutionState implicit none private #include #include #include character (len=*), parameter, public :: & DAMASK_spectral_SolverBasicPETSC_label = 'basicpetsc' !-------------------------------------------------------------------------------------------------- ! derived types type tSolutionParams real(pReal), dimension(3,3) :: P_BC, rotation_BC real(pReal) :: timeinc end type tSolutionParams type(tSolutionParams), private :: params !-------------------------------------------------------------------------------------------------- ! PETSc data DM, private :: da SNES, private :: snes Vec, private :: solution_vec !-------------------------------------------------------------------------------------------------- ! common pointwise data real(pReal), private, dimension(:,:,:,:,:), allocatable :: F_lastInc, Fdot real(pReal), private, dimension(:,:,:,:), allocatable :: coordinates real(pReal) :: temperature !-------------------------------------------------------------------------------------------------- ! stress, stiffness and compliance average etc. real(pReal), private, dimension(3,3) :: & F_aim = math_I3, & F_aim_lastInc = math_I3, & P_av character(len=1024), private :: incInfo real(pReal), private, dimension(3,3,3,3) :: & C = 0.0_pReal, C_lastInc= 0.0_pReal, & S = 0.0_pReal real(pReal), private :: err_stress, err_div logical, private :: ForwardData real(pReal), private, dimension(3,3) :: mask_stress = 0.0_pReal public :: basicPETSc_init, & basicPETSc_solution ,& basicPETSc_destroy contains !-------------------------------------------------------------------------------------------------- !> @brief allocates all neccessary fields and fills them with data, potentially from restart info !-------------------------------------------------------------------------------------------------- subroutine basicPETSc_init() use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment) use IO, only: & IO_read_JobBinaryFile, & IO_write_JobBinaryFile use FEsolving, only: & restartInc use DAMASK_interface, only: & getSolverJobName use DAMASK_spectral_Utilities, only: & Utilities_init, & Utilities_constitutiveResponse, & Utilities_updateGamma, & debugRestart use numerics, only: & petsc_options use mesh, only: & res, & geomdim, & mesh_NcpElems use math, only: & math_invSym3333 implicit none #include #include integer(pInt) :: i,j,k real(pReal), dimension(3,3, res(1), res(2),res(3)) :: P PetscScalar, dimension(:,:,:,:), pointer :: F PetscErrorCode :: ierr PetscObject :: dummy call Utilities_init() write(6,'(/,a)') ' <<<+- DAMASK_spectral_solverBasicPETSc init -+>>>' write(6,'(a)') ' $Id: DAMASK_spectral_SolverBasicPETSC.f90 1654 2012-08-03 09:25:48Z MPIE\m.diehl $' #include "compilation_info.f90" write(6,'(a)') '' !-------------------------------------------------------------------------------------------------- ! allocate global fields allocate (F_lastInc (3,3, res(1), res(2),res(3)), source = 0.0_pReal) allocate (Fdot (3,3, res(1), res(2),res(3)), source = 0.0_pReal) allocate (coordinates( res(1), res(2),res(3),3), source = 0.0_pReal) !-------------------------------------------------------------------------------------------------- ! initialize solver specific parts of PETSc call SNESCreate(PETSC_COMM_WORLD,snes,ierr) CHKERRQ(ierr) call DMDACreate3d(PETSC_COMM_WORLD, & DMDA_BOUNDARY_NONE, DMDA_BOUNDARY_NONE, DMDA_BOUNDARY_NONE, & DMDA_STENCIL_BOX,res(1),res(2),res(3),PETSC_DECIDE,PETSC_DECIDE,PETSC_DECIDE, & 9,1,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,da,ierr) CHKERRQ(ierr) call DMCreateGlobalVector(da,solution_vec,ierr) CHKERRQ(ierr) call DMDASetLocalFunction(da,BasicPETSC_formResidual,ierr) CHKERRQ(ierr) call SNESSetDM(snes,da,ierr) CHKERRQ(ierr) call SNESSetConvergenceTest(snes,BasicPETSC_converged,dummy,PETSC_NULL_FUNCTION,ierr) CHKERRQ(ierr) call SNESSetFromOptions(snes,ierr) CHKERRQ(ierr) !-------------------------------------------------------------------------------------------------- ! init fields call DMDAVecGetArrayF90(da,solution_vec,F,ierr) ! get the data out of PETSc to work with CHKERRQ(ierr) if (restartInc == 1_pInt) then ! no deformation (no restart) F_lastInc = spread(spread(spread(math_I3,3,res(1)),4,res(2)),5,res(3)) ! initialize to identity F = reshape(F_lastInc,[9,res(1),res(2),res(3)]) do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) coordinates(i,j,k,1:3) = geomdim/real(res,pReal)*real([i,j,k],pReal) & - geomdim/real(2_pInt*res,pReal) enddo; enddo; enddo elseif (restartInc > 1_pInt) then ! using old values from file if (debugRestart) write(6,'(a,i6,a)') 'Reading values of increment ',& restartInc - 1_pInt,' from file' flush(6) call IO_read_jobBinaryFile(777,'convergedSpectralDefgrad',& trim(getSolverJobName()),size(F)) read (777,rec=1) F close (777) call IO_read_jobBinaryFile(777,'convergedSpectralDefgrad_lastInc',& trim(getSolverJobName()),size(F_lastInc)) read (777,rec=1) F_lastInc close (777) call IO_read_jobBinaryFile(777,'F_aim',trim(getSolverJobName()),size(F_aim)) read (777,rec=1) F_aim close (777) call IO_read_jobBinaryFile(777,'F_aim_lastInc',trim(getSolverJobName()),size(F_aim_lastInc)) read (777,rec=1) F_aim_lastInc close (777) coordinates = 0.0 ! change it later!!! endif call Utilities_constitutiveResponse(coordinates,& reshape(F(0:8,0:res(1)-1_pInt,0:res(2)-1_pInt,0:res(3)-1_pInt),[3,3,res(1),res(2),res(3)]),& reshape(F(0:8,0:res(1)-1_pInt,0:res(2)-1_pInt,0:res(3)-1_pInt),[3,3,res(1),res(2),res(3)]),& temperature,0.0_pReal,P,C,P_av,.false.,math_I3) call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr) ! write data back into PETSc CHKERRQ(ierr) !-------------------------------------------------------------------------------------------------- ! reference stiffness and Gamma operator if (restartInc == 1_pInt) then call IO_write_jobBinaryFile(777,'C_ref',size(C)) write (777,rec=1) C close(777) elseif (restartInc > 1_pInt) then call IO_read_jobBinaryFile(777,'C_ref',trim(getSolverJobName()),size(C)) read (777,rec=1) C close (777) endif call Utilities_updateGamma(C,.True.) end subroutine basicPETSc_init !-------------------------------------------------------------------------------------------------- !> @brief solution for the Basic PETSC scheme with internal iterations !-------------------------------------------------------------------------------------------------- type(tSolutionState) function & basicPETSc_solution(incInfoIn,guess,timeinc,timeinc_old,P_BC,F_BC,temperature_bc,rotation_BC) use numerics, only: & update_gamma use math, only: & math_mul33x33 ,& math_rotate_backward33 use mesh, only: & res,& geomdim,& deformed_fft use IO, only: & IO_write_JobBinaryFile use DAMASK_spectral_Utilities, only: & tBoundaryCondition, & Utilities_calculateRate, & Utilities_forwardField, & Utilities_maskedCompliance, & Utilities_updateGamma, & cutBack use FEsolving, only: & restartWrite, & terminallyIll implicit none #include #include !-------------------------------------------------------------------------------------------------- ! input data for solution real(pReal), intent(in) :: timeinc, timeinc_old, temperature_bc logical, intent(in):: guess type(tBoundaryCondition), intent(in) :: P_BC,F_BC real(pReal), dimension(3,3), intent(in) :: rotation_BC character(len=*), intent(in) :: incInfoIn real(pReal), dimension(3,3),save :: F_aimDot=0.0_pReal real(pReal), dimension(3,3) :: & F_aim_lab !-------------------------------------------------------------------------------------------------- ! loop variables, convergence etc. real(pReal), dimension(3,3) :: temp33_Real !-------------------------------------------------------------------------------------------------- ! PetscScalar, pointer :: F(:,:,:,:) PetscErrorCode :: ierr SNESConvergedReason :: reason !-------------------------------------------------------------------------------------------------- ! restart information for spectral solver incInfo = incInfoIn if (restartWrite) then write(6,'(a)') 'writing converged results for restart' call IO_write_jobBinaryFile(777,'convergedSpectralDefgrad',size(F_lastInc)) write (777,rec=1) F_LastInc close (777) call IO_write_jobBinaryFile(777,'C',size(C)) write (777,rec=1) C close(777) endif call DMDAVecGetArrayF90(da,solution_vec,F,ierr) if ( cutBack) then F_aim = F_aim_lastInc F = reshape(F_lastInc,[9,res(1),res(2),res(3)]) C = C_lastInc else C_lastInc = C !-------------------------------------------------------------------------------------------------- ! calculate rate for aim if (F_BC%myType=='l') then ! calculate f_aimDot from given L and current F f_aimDot = F_BC%maskFloat * math_mul33x33(F_BC%values, F_aim) elseif(F_BC%myType=='fdot') then ! f_aimDot is prescribed f_aimDot = F_BC%maskFloat * F_BC%values endif if (guess) f_aimDot = f_aimDot + P_BC%maskFloat * (F_aim - F_aim_lastInc)/timeinc_old F_aim_lastInc = F_aim !-------------------------------------------------------------------------------------------------- ! update coordinates and rate and forward last inc call deformed_fft(res,geomdim,math_rotate_backward33(F_aim_lastInc,rotation_BC), & 1.0_pReal,F_lastInc,coordinates) Fdot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,rotation_BC), & timeinc,timeinc_old,guess,F_lastInc,reshape(F,[3,3,res(1),res(2),res(3)])) F_lastInc = reshape(F,[3,3,res(1),res(2),res(3)]) endif F_aim = F_aim + f_aimDot * timeinc F = reshape(Utilities_forwardField(timeinc,F_aim,F_lastInc,Fdot),[9,res(1),res(2),res(3)]) call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr) CHKERRQ(ierr) call deformed_fft(res,geomdim,math_rotate_backward33(F_aim,rotation_BC),1.0_pReal,F_lastInc,coordinates) !-------------------------------------------------------------------------------------------------- ! update stiffness (and gamma operator) S = Utilities_maskedCompliance(rotation_BC,P_BC%maskLogical,C) if (update_gamma) call Utilities_updateGamma(C,restartWrite) ForwardData = .True. mask_stress = P_BC%maskFloat params%P_BC = P_BC%values params%rotation_BC = rotation_BC params%timeinc = timeinc call SNESSolve(snes,PETSC_NULL_OBJECT,solution_vec,ierr) CHKERRQ(ierr) call SNESGetConvergedReason(snes,reason,ierr) CHKERRQ(ierr) basicPETSc_solution%termIll = terminallyIll terminallyIll = .false. BasicPETSC_solution%converged =.false. if (reason > 0 ) then BasicPETSC_solution%converged = .true. endif end function BasicPETSc_solution !-------------------------------------------------------------------------------------------------- !> @brief forms the AL residual vector !-------------------------------------------------------------------------------------------------- subroutine BasicPETSC_formResidual(myIn,x_scal,f_scal,dummy,ierr) use numerics, only: & itmax, & itmin use math, only: & math_rotate_backward33, & math_transpose33, & math_mul3333xx33 use mesh, only: & res, & wgt use DAMASK_spectral_Utilities, only: & field_real, & Utilities_FFTforward, & Utilities_FFTbackward, & Utilities_fourierConvolution, & Utilities_constitutiveResponse, & Utilities_divergenceRMS use IO, only : IO_intOut implicit none real(pReal), dimension(3,3) :: F_aim_lab_lastIter, F_aim_lab DMDALocalInfo, dimension(*) :: myIn PetscScalar, dimension(3,3,res(1),res(2),res(3)) :: x_scal PetscScalar, dimension(3,3,res(1),res(2),res(3)):: f_scal PetscInt :: iter, nfuncs PetscObject :: dummy PetscErrorCode :: ierr call SNESGetNumberFunctionEvals(snes,nfuncs,ierr) CHKERRQ(ierr) call SNESGetIterationNumber(snes,iter,ierr) CHKERRQ(ierr) !-------------------------------------------------------------------------------------------------- ! report begin of new iteration write(6,'(/,a,3(a,'//IO_intOut(itmax)//'))') trim(incInfo), & ' @ Iter. ', itmin, '<',iter, '≤', itmax write(6,'(a,/,3(3(f12.7,1x)/))',advance='no') 'deformation gradient aim =',& math_transpose33(F_aim) F_aim_lab_lastIter = math_rotate_backward33(F_aim,params%rotation_BC) !-------------------------------------------------------------------------------------------------- ! evaluate constitutive response call Utilities_constitutiveResponse(coordinates,F_lastInc,x_scal,temperature,params%timeinc, & f_scal,C,P_av,ForwardData,params%rotation_BC) ForwardData = .false. !-------------------------------------------------------------------------------------------------- ! stress BC handling F_aim = F_aim - math_mul3333xx33(S, ((P_av - params%P_BC))) ! S = 0.0 for no bc err_stress = maxval(abs(mask_stress * (P_av - params%P_BC))) ! mask = 0.0 for no bc F_aim_lab = math_rotate_backward33(F_aim,params%rotation_BC) !-------------------------------------------------------------------------------------------------- ! updated deformation gradient using fix point algorithm of basic scheme field_real = 0.0_pReal field_real(1:res(1),1:res(2),1:res(3),1:3,1:3) = reshape(f_scal,[res(1),res(2),res(3),3,3],& order=[4,5,1,2,3]) ! field real has a different order call Utilities_FFTforward() err_div = Utilities_divergenceRMS() call Utilities_fourierConvolution(F_aim_lab_lastIter - F_aim_lab) call Utilities_FFTbackward() !-------------------------------------------------------------------------------------------------- ! constructing residual f_scal = reshape(field_real(1:res(1),1:res(2),1:res(3),1:3,1:3),shape(x_scal),order=[3,4,5,1,2]) write(6,'(/,a)') '==========================================================================' end subroutine BasicPETSc_formResidual !-------------------------------------------------------------------------------------------------- !> @brief convergence check !-------------------------------------------------------------------------------------------------- subroutine BasicPETSc_converged(snes_local,it,xnorm,snorm,fnorm,reason,dummy,ierr) use numerics, only: & itmax, & itmin, & err_div_tol, & err_stress_tolrel, & err_stress_tolabs use math, only: & math_mul33x33, & math_eigenvalues33, & math_transpose33 implicit none SNES :: snes_local PetscInt :: it PetscReal :: xnorm, snorm, fnorm SNESConvergedReason :: reason PetscObject :: dummy PetscErrorCode :: ierr logical :: Converged real(pReal) :: pAvgDivL2 pAvgDivL2 = sqrt(maxval(math_eigenvalues33(math_mul33x33(P_av,math_transpose33(P_av))))) Converged = (it > itmin .and. & all([ err_div/pAvgDivL2/err_div_tol, & err_stress/min(maxval(abs(P_av))*err_stress_tolrel,err_stress_tolabs)] < 1.0_pReal)) if (Converged) then reason = 1 elseif (it > itmax) then reason = -1 else reason = 0 endif write(6,'(a,f6.2,a,es11.4,a)') 'error divergence = ', err_div/pAvgDivL2/err_div_tol,& ' (',err_div/pAvgDivL2,' N/m³)' write(6,'(a,f6.2,a,es11.4,a)') 'error stress = ', err_stress/min(maxval(abs(P_av))*err_stress_tolrel,err_stress_tolabs), & ' (',err_stress,' Pa)' end subroutine BasicPETSc_converged !-------------------------------------------------------------------------------------------------- !> @brief destroy routine !-------------------------------------------------------------------------------------------------- subroutine BasicPETSc_destroy() use DAMASK_spectral_Utilities, only: & Utilities_destroy implicit none PetscErrorCode :: ierr call VecDestroy(solution_vec,ierr) CHKERRQ(ierr) call SNESDestroy(snes,ierr) CHKERRQ(ierr) call DMDestroy(da,ierr) CHKERRQ(ierr) call PetscFinalize(ierr) CHKERRQ(ierr) call Utilities_destroy() CHKERRQ(ierr) end subroutine BasicPETSc_destroy end module DAMASK_spectral_SolverBasicPETSc