!-------------------------------------------------------------------------------------------------- ! $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 AL scheme solver !-------------------------------------------------------------------------------------------------- module DAMASK_spectral_solverAL use prec, only: & pInt, & pReal use math, only: & math_I3 use DAMASK_spectral_utilities, only: & tSolutionState implicit none #include #include #include character (len=*), parameter, public :: & DAMASK_spectral_SolverAL_label = 'al' !-------------------------------------------------------------------------------------------------- ! derived types ToDo: use here the type definition for a full loadcase including mask type tSolutionParams real(pReal), dimension(3,3) :: P_BC, rotation_BC real(pReal) :: timeinc real(pReal) :: temperature end type tSolutionParams type(tSolutionParams), private :: params real(pReal), private, dimension(3,3) :: mask_stress = 0.0_pReal !-------------------------------------------------------------------------------------------------- ! PETSc data DM, private :: da SNES, private :: snes Vec, private :: solution_vec !-------------------------------------------------------------------------------------------------- ! common pointwise data real(pReal), private, dimension(:,:,:,:,:), allocatable :: & F_lastInc, & !< field of previous compatible deformation gradients F_lambda_lastInc, & !< field of previous incompatible deformation gradient Fdot, & !< field of assumed rate of compatible deformation gradient F_lambdaDot !< field of assumed rate of incopatible deformation gradient !-------------------------------------------------------------------------------------------------- ! stress, stiffness and compliance average etc. real(pReal), private, dimension(3,3) :: & F_aimDot, & !< assumed rate of average deformation gradient F_aim = math_I3, & !< current prescribed deformation gradient F_aim_lastInc = math_I3, & !< previous average deformation gradient P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress character(len=1024), private :: incInfo !< time and increment information real(pReal), private, dimension(3,3,3,3) :: & C = 0.0_pReal, & !< current average stiffness C_lastInc = 0.0_pReal, & !< previous average stiffness S = 0.0_pReal, & !< current compliance (filled up with zeros) C_scale = 0.0_pReal, & S_scale = 0.0_pReal real(pReal), private :: & err_stress, & !< deviation from stress BC err_f, & !< difference between compatible and incompatible deformation gradient err_p !< difference of stress resulting from compatible and incompatible F logical, private :: ForwardData integer(pInt) :: reportIter = 0_pInt contains !-------------------------------------------------------------------------------------------------- !> @brief allocates all neccessary fields and fills them with data, potentially from restart info !-------------------------------------------------------------------------------------------------- subroutine AL_init(temperature) 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, & wgt, & mesh_NcpElems, & mesh_ipCoordinates use math, only: & math_invSym3333 implicit none real(pReal), intent(inout) :: & temperature #include #include integer(pInt) :: i,j,k real(pReal), dimension(3,3, res(1), res(2),res(3)) :: P real(pReal), dimension(3,3) :: & temp33_Real = 0.0_pReal real(pReal), dimension(3,3,3,3) :: & temp3333_Real = 0.0_pReal, & temp3333_Real2 = 0.0_pReal PetscErrorCode :: ierr PetscObject :: dummy PetscScalar, pointer, dimension(:,:,:,:) :: xx_psc, F, F_lambda call Utilities_init() write(6,'(/,a)') ' <<<+- DAMASK_spectral_solverAL init -+>>>' write(6,'(a)') ' $Id: DAMASK_spectral_SolverAL.f90 1654 2012-08-03 09:25:48Z MPIE\m.diehl $' #include "compilation_info.f90" write(6,'(a)') '' 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 (Fdot,source = F_lastInc) somethin like that should be possible allocate (F_lambda_lastInc(3,3, res(1), res(2),res(3)), source = 0.0_pReal) allocate (F_lambdaDot(3,3, res(1), res(2),res(3)), source = 0.0_pReal) !-------------------------------------------------------------------------------------------------- ! PETSc Init 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, & 18,1,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,da,ierr) CHKERRQ(ierr) call DMCreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) call DMDASetLocalFunction(da,AL_formResidual,ierr); CHKERRQ(ierr) call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) call SNESSetConvergenceTest(snes,AL_converged,dummy,PETSC_NULL_FUNCTION,ierr) CHKERRQ(ierr) call SNESSetFromOptions(snes,ierr); CHKERRQ(ierr) !-------------------------------------------------------------------------------------------------- ! init fields call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! places pointer xx_psc on PETSc data F => xx_psc(0:8,:,:,:) F_lambda => xx_psc(9:17,:,:,:) 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_lambda_lastInc = F_lastInc F = reshape(F_lastInc,[9,res(1),res(2),res(3)]) F_lambda = F 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,'F',& trim(getSolverJobName()),size(F)) read (777,rec=1) F close (777) call IO_read_jobBinaryFile(777,'F_lastInc',& trim(getSolverJobName()),size(F_lastInc)) read (777,rec=1) F_lastInc close (777) F_aim = reshape(sum(sum(sum(F,dim=4),dim=3),dim=2) * wgt, [3,3]) ! average of F F_aim_lastInc = sum(sum(sum(F_lastInc,dim=5),dim=4),dim=3) * wgt ! average of F_lastInc call IO_read_jobBinaryFile(777,'F_lambda',& trim(getSolverJobName()),size(F_lambda)) read (777,rec=1) F_lambda close (777) call IO_read_jobBinaryFile(777,'F_lambda_lastInc',& trim(getSolverJobName()),size(F_lambda_lastInc)) read (777,rec=1) F_lambda_lastInc close (777) call IO_read_jobBinaryFile(777,'C_lastInc',trim(getSolverJobName()),size(C_lastInc)) read (777,rec=1) C_lastInc close (777) call IO_read_jobBinaryFile(777,'C',trim(getSolverJobName()),size(C)) read (777,rec=1) C close (777) call IO_read_jobBinaryFile(777,'F_aimDot',trim(getSolverJobName()),size(f_aimDot)) read (777,rec=1) f_aimDot close (777) call IO_read_jobBinaryFile(777,'C_ref',trim(getSolverJobName()),size(temp3333_Real)) read (777,rec=1) temp3333_Real close (777) endif mesh_ipCoordinates = 0.0_pReal !reshape(mesh_deformedCoordsFFT(geomdim,& !reshape(F,[3,3,res(1),res(2),res(3)])),[3,1,mesh_NcpElems]) call Utilities_constitutiveResponse(F,F,temperature,0.0_pReal,P,temp3333_Real2,& temp33_Real,.false.,math_I3) call DMDAVecRestoreArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) !-------------------------------------------------------------------------------------------------- ! reference stiffness if (restartInc == 1_pInt) then ! use initial stiffness as reference stiffness temp3333_Real = temp3333_Real2 C = temp3333_Real2 endif call Utilities_updateGamma(temp3333_Real,.True.) C_scale = temp3333_Real S_scale = math_invSym3333(temp3333_Real) end subroutine AL_init !-------------------------------------------------------------------------------------------------- !> @brief solution for the AL scheme with internal iterations !-------------------------------------------------------------------------------------------------- type(tSolutionState) function & AL_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,& mesh_ipCoordinates use IO, only: & IO_write_JobBinaryFile use DAMASK_spectral_Utilities, only: & tBoundaryCondition, & Utilities_forwardField, & Utilities_calculateRate, & 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 character(len=*), intent(in) :: & incInfoIn real(pReal), dimension(3,3), intent(in) :: rotation_BC !-------------------------------------------------------------------------------------------------- ! PETSc Data PetscScalar, dimension(:,:,:,:), pointer :: xx_psc, F, F_lambda PetscErrorCode :: ierr SNESConvergedReason ::reason incInfo = incInfoIn call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr) F => xx_psc(0:8,:,:,:) F_lambda => xx_psc(9:17,:,:,:) !-------------------------------------------------------------------------------------------------- ! restart information for spectral solver if (restartWrite) then write(6,'(a)') 'writing converged results for restart' call IO_write_jobBinaryFile(777,'F',size(F)) ! writing deformation gradient field to file write (777,rec=1) F close (777) call IO_write_jobBinaryFile(777,'F_lastInc',size(F_lastInc)) ! writing F_lastInc field to file write (777,rec=1) F_lastInc close (777) call IO_write_jobBinaryFile(777,'F_lambda',size(F_lambda)) ! writing deformation gradient field to file write (777,rec=1) F_lambda close (777) call IO_write_jobBinaryFile(777,'F_lambda_lastInc',size(F_lambda_lastInc)) ! writing F_lastInc field to file write (777,rec=1) F_lambda_lastInc close (777) call IO_write_jobBinaryFile(777,'C',size(C)) write (777,rec=1) C close(777) call IO_write_jobBinaryFile(777,'C_lastInc',size(C_lastInc)) write (777,rec=1) C_lastInc close(777) call IO_write_jobBinaryFile(777,'F_aimDot',size(F_aimDot)) write (777,rec=1) F_aimDot close(777) endif AL_solution%converged =.false. if ( cutBack) then F_aim = F_aim_lastInc F_lambda= reshape(F_lambda_lastInc,[9,res(1),res(2),res(3)]) 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 mesh_ipCoordinates = 0.0_pReal !reshape(mesh_deformedCoordsFFT(geomdim,& !reshape(F,[3,3,res(1),res(2),res(3)])),[3,1,mesh_NcpElems]) Fdot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,rotation_BC), & timeinc_old,guess,F_lastInc,reshape(F,[3,3,res(1),res(2),res(3)])) F_lambdaDot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,rotation_BC), & timeinc_old,guess,F_lambda_lastInc,reshape(F_lambda,[3,3,res(1),res(2),res(3)])) F_lastInc = reshape(F, [3,3,res(1),res(2),res(3)]) F_lambda_lastInc = reshape(F_lambda,[3,3,res(1),res(2),res(3)]) endif F_aim = F_aim + f_aimDot * timeinc !-------------------------------------------------------------------------------------------------- ! update local deformation gradient F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot, & ! ensure that it matches rotated F_aim math_rotate_backward33(F_aim,rotation_BC)),[9,res(1),res(2),res(3)]) F_lambda = reshape(Utilities_forwardField(timeinc,F_lambda_lastInc,F_lambdadot), & ! does not have any average value as boundary condition [9,res(1),res(2),res(3)]) call DMDAVecRestoreArrayF90(da,solution_vec,xx_psc,ierr) CHKERRQ(ierr) !-------------------------------------------------------------------------------------------------- ! 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 params%temperature = temperature_bc call SNESSolve(snes,PETSC_NULL_OBJECT,solution_vec,ierr) CHKERRQ(ierr) call SNESGetConvergedReason(snes,reason,ierr) CHKERRQ(ierr) AL_solution%termIll = terminallyIll terminallyIll = .false. if (reason > 0 ) then AL_solution%converged = .true. AL_solution%iterationsNeeded = reportIter endif end function AL_solution !-------------------------------------------------------------------------------------------------- !> @brief forms the AL residual vector !-------------------------------------------------------------------------------------------------- subroutine AL_formResidual(in,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_fourierConvolution, & Utilities_FFTbackward, & Utilities_constitutiveResponse, & debugRotation use IO, only: IO_intOut implicit none integer(pInt) :: i,j,k integer(pInt), save :: callNo = 3_pInt real(pReal), dimension(3,3) :: temp33_Real logical :: report DMDALocalInfo :: in(DMDA_LOCAL_INFO_SIZE) PetscScalar, target :: x_scal(3,3,2,XG_RANGE,YG_RANGE,ZG_RANGE) PetscScalar, target :: f_scal(3,3,2,X_RANGE,Y_RANGE,Z_RANGE) PetscScalar, pointer :: F(:,:,:,:,:), F_lambda(:,:,:,:,:) PetscScalar, pointer :: residual_F(:,:,:,:,:), residual_F_lambda(:,:,:,:,:) PetscInt :: iter, nfuncs PetscObject :: dummy PetscErrorCode :: ierr F => x_scal(:,:,1,:,:,:) F_lambda => x_scal(:,:,2,:,:,:) residual_F => f_scal(:,:,1,:,:,:) residual_F_lambda => f_scal(:,:,2,:,:,:) call SNESGetNumberFunctionEvals(snes,nfuncs,ierr) CHKERRQ(ierr) call SNESGetIterationNumber(snes,iter,ierr) CHKERRQ(ierr) !-------------------------------------------------------------------------------------------------- ! report begin of new iteration if (iter == 0 .and. callNo>2) then callNo = 0_pInt reportIter = 0_pInt endif if (callNo == 0 .or. mod(callNo,2) == 1_pInt) then write(6,'(/,a,3(a,'//IO_intOut(itmax)//'))') trim(incInfo), & ' @ Iter. ', itmin, '≤',reportIter, '≤', itmax if (debugRotation) & write(6,'(a,/,3(3(f12.7,1x)/))',advance='no') 'deformation gradient aim (lab)=', & math_transpose33(math_rotate_backward33(F_aim,params%rotation_BC)) write(6,'(a,/,3(3(f12.7,1x)/))',advance='no') 'deformation gradient aim =', & math_transpose33(F_aim) reportIter = reportIter + 1_pInt endif callNo = callNo +1_pInt !-------------------------------------------------------------------------------------------------- ! evaluate constitutive response call Utilities_constitutiveResponse(F_lastInc,F,params%temperature,params%timeinc, & residual_F,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 !-------------------------------------------------------------------------------------------------- ! field_real = 0.0_pReal do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) temp33_Real = math_mul3333xx33(S_scale,residual_F(1:3,1:3,i,j,k)) + math_I3 residual_F(1:3,1:3,i,j,k) = temp33_Real field_real(i,j,k,1:3,1:3) = -math_mul3333xx33(C_scale,F_lambda(1:3,1:3,i,j,k)-F(1:3,1:3,i,j,k)) enddo; enddo; enddo !-------------------------------------------------------------------------------------------------- ! doing convolution in Fourier space call Utilities_FFTforward() call Utilities_fourierConvolution(math_rotate_backward33(F_aim,params%rotation_BC)) call Utilities_FFTbackward() !-------------------------------------------------------------------------------------------------- ! constructing residual residual_F_lambda = F - reshape(field_real(1:res(1),1:res(2),1:res(3),1:3,1:3),& [3,3,res(1),res(2),res(3)],order=[3,4,5,1,2]) residual_F = residual_F - F_lambda + residual_F_lambda !-------------------------------------------------------------------------------------------------- ! calculating errors err_f = wgt*sqrt(sum(residual_F_lambda**2.0_pReal)) err_p = wgt*sqrt(sum((residual_F - residual_F_lambda)**2.0_pReal)) end subroutine AL_formResidual !-------------------------------------------------------------------------------------------------- !> @brief convergence check !-------------------------------------------------------------------------------------------------- subroutine AL_converged(snes_local,it,xnorm,snorm,fnorm,reason,dummy,ierr) use numerics, only: & itmax, & itmin, & err_f_tol, & err_p_tol, & err_stress_tolrel, & err_stress_tolabs implicit none SNES :: snes_local PetscInt :: it PetscReal :: xnorm, snorm, fnorm SNESConvergedReason :: reason PetscObject :: dummy PetscErrorCode ::ierr logical :: Converged Converged = (it > itmin .and. & all([ err_f/sqrt(sum((F_aim-math_I3)*(F_aim-math_I3)))/err_f_tol, & err_p/sqrt(sum((F_aim-math_I3)*(F_aim-math_I3)))/err_p_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,f12.7,1x,1a,1x,es9.3)') 'error stress BC = ', & err_stress/min(maxval(abs(P_av))*err_stress_tolrel,err_stress_tolabs),& '@',min(maxval(abs(P_av))*err_stress_tolrel,err_stress_tolabs) write(6,'(a,f12.7,1x,1a,1x,es9.3)') 'error F = ',& err_f/sqrt(sum((F_aim-math_I3)*(F_aim-math_I3)))/err_f_tol,& '@',err_f_tol write(6,'(a,f12.7,1x,1a,1x,es9.3)') 'error P = ', & err_p/sqrt(sum((F_aim-math_I3)*(F_aim-math_I3)))/err_p_tol,& '@',err_p_tol write(6,'(/,a)') '==========================================================================' end subroutine AL_converged !-------------------------------------------------------------------------------------------------- !> @brief destroy routine !-------------------------------------------------------------------------------------------------- subroutine AL_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() end subroutine AL_destroy end module DAMASK_spectral_SolverAL