!-------------------------------------------------------------------------------------------------- !> @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 Grid solver for mechanics: Spectral Polarisation !-------------------------------------------------------------------------------------------------- module grid_mechanical_spectral_polarization #include #include use PETScDMDA use PETScSNES #if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY) use MPI_f08 #endif use prec use parallelization use CLI use misc use IO use HDF5 use HDF5_utilities use math use rotations use spectral_utilities use config use homogenization use discretization_grid #if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY) implicit none(type,external) #else implicit none #endif private type(tSolutionParams) :: params type :: tNumerics logical :: update_gamma !< update gamma operator with current stiffness integer :: & itmin, & !< minimum number of iterations itmax !< maximum number of iterations real(pREAL) :: & eps_div_atol, & !< absolute tolerance for equilibrium eps_div_rtol, & !< relative tolerance for equilibrium eps_curl_atol, & !< absolute tolerance for compatibility eps_curl_rtol, & !< relative tolerance for compatibility eps_stress_atol, & !< absolute tolerance for fullfillment of stress BC eps_stress_rtol !< relative tolerance for fullfillment of stress BC real(pREAL) :: & alpha, & !< polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme beta !< polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme end type tNumerics type(tNumerics) :: num ! numerics parameters. Better name? !-------------------------------------------------------------------------------------------------- ! PETSc data DM :: DM_mech SNES :: SNES_mech Vec :: FandF_tau_PETSc !-------------------------------------------------------------------------------------------------- ! common pointwise data real(pREAL), dimension(:,:,:,:,:), allocatable :: & F_lastInc, & !< field of previous compatible deformation gradients F_tau_lastInc, & !< field of previous incompatible deformation gradient Fdot, & !< field of assumed rate of compatible deformation gradient F_tauDot !< field of assumed rate of incopatible deformation gradient !-------------------------------------------------------------------------------------------------- ! stress, stiffness and compliance average etc. real(pREAL), dimension(3,3) :: & F_aimDot = 0.0_pREAL, & !< assumed rate of average deformation gradient F_aim = math_I3, & !< current prescribed deformation gradient F_aim_lastInc = math_I3, & !< previous average deformation gradient F_av = 0.0_pREAL, & !< average incompatible def grad field P_av = 0.0_pREAL, & !< average 1st Piola--Kirchhoff stress P_aim = 0.0_pREAL character(len=:), allocatable :: incInfo !< time and increment information real(pREAL), dimension(3,3,3,3) :: & C_volAvg = 0.0_pREAL, & !< current volume average stiffness C_volAvgLastInc = 0.0_pREAL, & !< previous volume average stiffness C_minMaxAvg = 0.0_pREAL, & !< current (min+max)/2 stiffness C_minMaxAvgLastInc = 0.0_pREAL, & !< previous (min+max)/2 stiffness C_minMaxAvgRestart = 0.0_pREAL, & !< (min+max)/2 stiffnes (restart) S = 0.0_pREAL, & !< current compliance (filled up with zeros) C_scale = 0.0_pREAL, & S_scale = 0.0_pREAL real(pREAL) :: & err_BC, & !< deviation from stress BC err_curl, & !< RMS of curl of F err_div !< RMS of div of P integer :: & totalIter = 0 !< total iteration in current increment public :: & grid_mechanical_spectral_polarization_init, & grid_mechanical_spectral_polarization_solution, & grid_mechanical_spectral_polarization_forward, & grid_mechanical_spectral_polarization_updateCoords, & grid_mechanical_spectral_polarization_restartWrite contains !-------------------------------------------------------------------------------------------------- !> @brief Allocate all necessary fields and fill them with data, potentially from restart info. !-------------------------------------------------------------------------------------------------- subroutine grid_mechanical_spectral_polarization_init(num_grid) type(tDict), pointer, intent(in) :: num_grid real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P PetscErrorCode :: err_PETSc integer(MPI_INTEGER_KIND) :: err_MPI real(pREAL), pointer, dimension(:,:,:,:) :: & FandF_tau, & ! overall pointer to solution data F, & ! specific (sub)pointer F_tau ! specific (sub)pointer integer(MPI_INTEGER_KIND), dimension(0:worldsize-1) :: cells3_global real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n integer(HID_T) :: fileHandle, groupHandle type(tDict), pointer :: & num_grid_fft,& num_grid_mech character(len=:), allocatable :: & extmsg, & petsc_options print '(/,1x,a)', '<<<+- grid_mechanical_spectral_polarization init -+>>>'; flush(IO_STDOUT) print '(/,1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015' print '( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006' !------------------------------------------------------------------------------------------------- ! read numerical parameters and do sanity checks num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict) num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict) num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1) num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100) num%update_gamma = num_grid_mech%get_asBool('update_gamma',defaultVal=.false.) num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pREAL) num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pREAL) num%eps_curl_atol = num_grid_mech%get_asReal('eps_abs_curl(F)',defaultVal=1.0e-10_pREAL) num%eps_curl_rtol = num_grid_mech%get_asReal('eps_rel_curl(F)',defaultVal=5.0e-4_pREAL) num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL) num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL) num%alpha = num_grid_mech%get_asReal('alpha', defaultVal=1.0_pREAL) num%beta = num_grid_mech%get_asReal('beta', defaultVal=1.0_pREAL) extmsg = '' if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)' if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)' if (num%eps_curl_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_curl(F)' if (num%eps_curl_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_curl(F)' if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P' if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P' if (num%alpha <= 0.0_pREAL .or. num%alpha > 2.0_pREAL) extmsg = trim(extmsg)//' alpha' if (num%beta < 0.0_pREAL .or. num%beta > 2.0_pREAL) extmsg = trim(extmsg)//' beta' if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max' if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' N_iter_min' if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg)) !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc petsc_options = misc_prefixOptions('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), & 'mechanical_') call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc) CHKERRQ(err_PETSc) !-------------------------------------------------------------------------------------------------- ! allocate global fields allocate(F_lastInc (3,3,cells(1),cells(2),cells3),source = 0.0_pREAL) allocate(Fdot (3,3,cells(1),cells(2),cells3),source = 0.0_pREAL) allocate(F_tau_lastInc(3,3,cells(1),cells(2),cells3),source = 0.0_pREAL) allocate(F_tauDot (3,3,cells(1),cells(2),cells3),source = 0.0_pREAL) !-------------------------------------------------------------------------------------------------- ! initialize solver specific parts of PETSc call SNESCreate(PETSC_COMM_WORLD,SNES_mech,err_PETSc) CHKERRQ(err_PETSc) call SNESSetOptionsPrefix(SNES_mech,'mechanical_',err_PETSc) CHKERRQ(err_PETSc) call MPI_Allgather(int(cells3,pPetscInt),1_MPI_INTEGER_KIND,MPI_INTEGER,& cells3_global,1_MPI_INTEGER_KIND,MPI_INTEGER,MPI_COMM_WORLD,err_MPI) if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' call DMDACreate3d(PETSC_COMM_WORLD, & DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point int(cells(1),pPETSCINT),int(cells(2),pPETSCINT),int(cells(3),pPETSCINT), & ! global cells 1_pPETSCINT, 1_pPETSCINT, int(worldsize,pPETSCINT), & 18_pPETSCINT, 0_pPETSCINT, & ! #dof (2xtensor), ghost boundary width (domain overlap) [int(cells(1),pPETSCINT)],[int(cells(2),pPETSCINT)],int(cells3_global,pPETSCINT), & ! local cells DM_mech,err_PETSc) ! handle, error CHKERRQ(err_PETSc) call DMsetFromOptions(DM_mech,err_PETSc) CHKERRQ(err_PETSc) call DMsetUp(DM_mech,err_PETSc) CHKERRQ(err_PETSc) call DMcreateGlobalVector(DM_mech,FandF_tau_PETSc,err_PETSc) ! global solution vector (cells x 18, i.e. every def grad tensor) CHKERRQ(err_PETSc) call DMDASNESsetFunctionLocal(DM_mech,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector CHKERRQ(err_PETSc) call SNESsetConvergenceTest(SNES_mech,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "converged" CHKERRQ(err_PETSc) call SNESSetDM(SNES_mech,DM_mech,err_PETSc) CHKERRQ(err_PETSc) call SNESsetFromOptions(SNES_mech,err_PETSc) ! pull it all together with additional CLI arguments CHKERRQ(err_PETSc) !-------------------------------------------------------------------------------------------------- ! init fields call DMDAVecGetArrayF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc) ! places pointer on PETSc data CHKERRQ(err_PETSc) F => FandF_tau(0: 8,:,:,:) F_tau => FandF_tau(9:17,:,:,:) restartRead: if (CLI_restartInc > 0) then print '(/,1x,a,1x,i0)', 'loading restart data of increment', CLI_restartInc fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r') groupHandle = HDF5_openGroup(fileHandle,'solver') call HDF5_read(P_aim,groupHandle,'P_aim',.false.) call MPI_Bcast(P_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI) if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' call HDF5_read(F_aim,groupHandle,'F_aim',.false.) call MPI_Bcast(F_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI) if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' call HDF5_read(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.) call MPI_Bcast(F_aim_lastInc,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI) if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' call HDF5_read(F_aimDot,groupHandle,'F_aimDot',.false.) call MPI_Bcast(F_aimDot,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI) if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' call HDF5_read(temp33n,groupHandle,'F') F = reshape(temp33n,[9,cells(1),cells(2),cells3]) call HDF5_read(temp33n,groupHandle,'F_lastInc') F_lastInc = reshape(temp33n,[3,3,cells(1),cells(2),cells3]) call HDF5_read(temp33n,groupHandle,'F_tau') F_tau = reshape(temp33n,[9,cells(1),cells(2),cells3]) call HDF5_read(temp33n,groupHandle,'F_tau_lastInc') F_tau_lastInc = reshape(temp33n,[3,3,cells(1),cells(2),cells3]) elseif (CLI_restartInc == 0) then restartRead F_lastInc = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3) ! initialize to identity F = reshape(F_lastInc,[9,cells(1),cells(2),cells3]) F_tau = 2.0_pREAL*F F_tau_lastInc = 2.0_pREAL*F_lastInc end if restartRead homogenization_F0 = reshape(F_lastInc, [3,3,product(cells(1:2))*cells3]) ! set starting condition for homogenization_mechanical_response call utilities_updateCoords(reshape(F,shape(F_lastInc))) call utilities_constitutiveResponse(P,P_av,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2 reshape(F,shape(F_lastInc)), & ! target F 0.0_pREAL) ! time increment call DMDAVecRestoreArrayF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc) ! deassociate pointer CHKERRQ(err_PETSc) restartRead2: if (CLI_restartInc > 0) then print '(1x,a,1x,i0)', 'loading additional restart data of increment', CLI_restartInc call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.) call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI) if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.) call MPI_Bcast(C_volAvgLastInc,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI) if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' call HDF5_read(C_minMaxAvg,groupHandle,'C_minMaxAvg',.false.) call MPI_Bcast(C_minMaxAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI) if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' call HDF5_closeGroup(groupHandle) call HDF5_closeFile(fileHandle) end if restartRead2 call utilities_updateGamma(C_minMaxAvg) C_minMaxAvgRestart = C_minMaxAvg C_scale = C_minMaxAvg S_scale = math_invSym3333(C_minMaxAvg) end subroutine grid_mechanical_spectral_polarization_init !-------------------------------------------------------------------------------------------------- !> @brief solution for the Polarisation scheme with internal iterations !-------------------------------------------------------------------------------------------------- function grid_mechanical_spectral_polarization_solution(incInfoIn) result(solution) !-------------------------------------------------------------------------------------------------- ! input data for solution character(len=*), intent(in) :: & incInfoIn type(tSolutionState) :: & solution !-------------------------------------------------------------------------------------------------- ! PETSc Data PetscErrorCode :: err_PETSc SNESConvergedReason :: reason incInfo = incInfoIn !-------------------------------------------------------------------------------------------------- ! update stiffness (and gamma operator) S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg) if (num%update_gamma) then call utilities_updateGamma(C_minMaxAvg) C_scale = C_minMaxAvg S_scale = math_invSym3333(C_minMaxAvg) end if call SNESSolve(SNES_mech,PETSC_NULL_VEC,FandF_tau_PETSc,err_PETSc) CHKERRQ(err_PETSc) call SNESGetConvergedReason(SNES_mech,reason,err_PETSc) CHKERRQ(err_PETSc) solution%converged = reason > 0 solution%iterationsNeeded = totalIter solution%termIll = terminallyIll terminallyIll = .false. P_aim = merge(P_av,P_aim,params%stress_mask) end function grid_mechanical_spectral_polarization_solution !-------------------------------------------------------------------------------------------------- !> @brief forwarding routine !> @details find new boundary conditions and best F estimate for end of current timestep !-------------------------------------------------------------------------------------------------- subroutine grid_mechanical_spectral_polarization_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,& deformation_BC,stress_BC,rotation_BC) logical, intent(in) :: & cutBack, & guess real(pREAL), intent(in) :: & Delta_t_old, & Delta_t, & t_remaining !< remaining time of current load case type(tBoundaryCondition), intent(in) :: & stress_BC, & deformation_BC type(tRotation), intent(in) :: & rotation_BC PetscErrorCode :: err_PETSc real(pREAL), pointer, dimension(:,:,:,:) :: FandF_tau, F, F_tau integer :: i, j, k real(pREAL), dimension(3,3) :: F_lambda33 call DMDAVecGetArrayF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc) CHKERRQ(err_PETSc) F => FandF_tau(0: 8,:,:,:) F_tau => FandF_tau(9:17,:,:,:) if (cutBack) then C_volAvg = C_volAvgLastInc C_minMaxAvg = C_minMaxAvgLastInc else C_volAvgLastInc = C_volAvg C_minMaxAvgLastInc = C_minMaxAvg F_aimDot = merge(merge(.0_pREAL,(F_aim-F_aim_lastInc)/Delta_t_old,stress_BC%mask),.0_pREAL,guess) ! estimate deformation rate for prescribed stress components F_aim_lastInc = F_aim !----------------------------------------------------------------------------------------------- ! calculate rate for aim if (deformation_BC%myType=='L') then ! calculate F_aimDot from given L and current F F_aimDot = F_aimDot & + matmul(merge(.0_pREAL,deformation_BC%values,deformation_BC%mask),F_aim_lastInc) elseif (deformation_BC%myType=='dot_F') then ! F_aimDot is prescribed F_aimDot = F_aimDot & + merge(.0_pREAL,deformation_BC%values,deformation_BC%mask) elseif (deformation_BC%myType=='F') then ! aim at end of load case is prescribed F_aimDot = F_aimDot & + merge(.0_pREAL,(deformation_BC%values - F_aim_lastInc)/t_remaining,deformation_BC%mask) end if Fdot = utilities_calculateRate(guess, & F_lastInc,reshape(F,[3,3,cells(1),cells(2),cells3]),Delta_t_old, & rotation_BC%rotate(F_aimDot,active=.true.)) F_tauDot = utilities_calculateRate(guess, & F_tau_lastInc,reshape(F_tau,[3,3,cells(1),cells(2),cells3]), Delta_t_old, & rotation_BC%rotate(F_aimDot,active=.true.)) F_lastInc = reshape(F, [3,3,cells(1),cells(2),cells3]) F_tau_lastInc = reshape(F_tau,[3,3,cells(1),cells(2),cells3]) homogenization_F0 = reshape(F,[3,3,product(cells(1:2))*cells3]) end if !-------------------------------------------------------------------------------------------------- ! update average and local deformation gradients F_aim = F_aim_lastInc + F_aimDot * Delta_t if (stress_BC%myType=='P') P_aim = P_aim & + merge(.0_pREAL,(stress_BC%values - P_aim)/t_remaining,stress_BC%mask)*Delta_t if (stress_BC%myType=='dot_P') P_aim = P_aim & + merge(.0_pREAL,stress_BC%values,stress_BC%mask)*Delta_t F = reshape(utilities_forwardTensorField(Delta_t,F_lastInc,Fdot, & ! estimate of F at end of time+Delta_t that matches rotated F_aim on average rotation_BC%rotate(F_aim,active=.true.)),& [9,cells(1),cells(2),cells3]) if (guess) then F_tau = reshape(Utilities_forwardTensorField(Delta_t,F_tau_lastInc,F_taudot), & [9,cells(1),cells(2),cells3]) ! does not have any average value as boundary condition else do k = 1, cells3; do j = 1, cells(2); do i = 1, cells(1) F_lambda33 = reshape(F_tau(1:9,i,j,k)-F(1:9,i,j,k),[3,3]) F_lambda33 = math_I3 & + math_mul3333xx33(S_scale,0.5_pREAL*matmul(F_lambda33, & math_mul3333xx33(C_scale,matmul(transpose(F_lambda33),F_lambda33)-math_I3))) F_tau(1:9,i,j,k) = reshape(F_lambda33,[9])+F(1:9,i,j,k) end do; end do; end do end if call DMDAVecRestoreArrayF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc) CHKERRQ(err_PETSc) !-------------------------------------------------------------------------------------------------- ! set module wide available data params%stress_mask = stress_BC%mask params%rotation_BC = rotation_BC params%Delta_t = Delta_t end subroutine grid_mechanical_spectral_polarization_forward !-------------------------------------------------------------------------------------------------- !> @brief Update coordinates. !-------------------------------------------------------------------------------------------------- subroutine grid_mechanical_spectral_polarization_updateCoords() PetscErrorCode :: err_PETSc real(pREAL), dimension(:,:,:,:), pointer :: FandF_tau call DMDAVecGetArrayReadF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc) CHKERRQ(err_PETSc) call utilities_updateCoords(reshape(FandF_tau(0:8,:,:,:),[3,3,size(FandF_tau,2),size(FandF_tau,3),size(FandF_tau,4)])) call DMDAVecRestoreArrayReadF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc) CHKERRQ(err_PETSc) end subroutine grid_mechanical_spectral_polarization_updateCoords !-------------------------------------------------------------------------------------------------- !> @brief Write current solver and constitutive data for restart to file. !-------------------------------------------------------------------------------------------------- subroutine grid_mechanical_spectral_polarization_restartWrite() PetscErrorCode :: err_PETSc integer(HID_T) :: fileHandle, groupHandle real(pREAL), dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau call DMDAVecGetArrayReadF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc) CHKERRQ(err_PETSc) F => FandF_tau(0: 8,:,:,:) F_tau => FandF_tau(9:17,:,:,:) if (num%update_gamma) C_minMaxAvgRestart = C_minMaxAvg print '(1x,a)', 'saving solver data required for restart'; flush(IO_STDOUT) fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w') groupHandle = HDF5_addGroup(fileHandle,'solver') call HDF5_write(reshape(F,[3,3,product(cells(1:2))*cells3]),groupHandle,'F') call HDF5_write(reshape(F_lastInc,[3,3,product(cells(1:2))*cells3]),groupHandle,'F_lastInc') call HDF5_write(reshape(F_tau,[3,3,product(cells(1:2))*cells3]),groupHandle,'F_tau') call HDF5_write(reshape(F_tau_lastInc,[3,3,product(cells(1:2))*cells3]),groupHandle,'F_tau_lastInc') call HDF5_closeGroup(groupHandle) call HDF5_closeFile(fileHandle) if (worldrank == 0) then fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','a',.false.) groupHandle = HDF5_openGroup(fileHandle,'solver') call HDF5_write(F_aim,groupHandle,'P_aim',.false.) call HDF5_write(F_aim,groupHandle,'F_aim',.false.) call HDF5_write(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.) call HDF5_write(F_aimDot,groupHandle,'F_aimDot',.false.) call HDF5_write(C_volAvg,groupHandle,'C_volAvg',.false.) call HDF5_write(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.) call HDF5_write(C_minMaxAvgRestart,groupHandle,'C_minMaxAvg',.false.) call HDF5_closeGroup(groupHandle) call HDF5_closeFile(fileHandle) end if call DMDAVecRestoreArrayReadF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc) CHKERRQ(err_PETSc) end subroutine grid_mechanical_spectral_polarization_restartWrite !-------------------------------------------------------------------------------------------------- !> @brief convergence check !-------------------------------------------------------------------------------------------------- subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,err_PETSc) SNES :: snes_local PetscInt, intent(in) :: PETScIter PetscReal, intent(in) :: & devNull1, & devNull2, & devNull3 SNESConvergedReason :: reason PetscObject :: dummy PetscErrorCode :: err_PETSc real(pREAL) :: & curlTol, & divTol, & BCTol curlTol = max(maxval(abs(F_aim-math_I3))*num%eps_curl_rtol, num%eps_curl_atol) divTol = max(maxval(abs(P_av))*num%eps_div_rtol, num%eps_div_atol) BCTol = max(maxval(abs(P_av))*num%eps_stress_rtol, num%eps_stress_atol) if ((totalIter >= num%itmin .and. all([err_div/divTol, err_curl/curlTol, err_BC/BCTol] < 1.0_pREAL)) & .or. terminallyIll) then reason = 1 elseif (totalIter >= num%itmax) then reason = -1 else reason = 0 end if print '(/,1x,a)', '... reporting .............................................................' print '(/,1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error divergence = ', & err_div/divTol, ' (',err_div, ' / m, tol = ',divTol,')' print '(1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error curl = ', & err_curl/curlTol,' (',err_curl,' -, tol = ',curlTol,')' print '(1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error mech BC = ', & err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')' print '(/,1x,a)', '===========================================================================' flush(IO_STDOUT) err_PETSc = 0 end subroutine converged !-------------------------------------------------------------------------------------------------- !> @brief Construct the residual vector. !-------------------------------------------------------------------------------------------------- subroutine formResidual(residual_subdomain, FandF_tau, & r, dummy,err_PETSc) DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: residual_subdomain !< DMDA info (needs to be named "in" for macros like XRANGE to work) real(pREAL), dimension(3,3,2,cells(1),cells(2),cells3), target, intent(in) :: & FandF_tau !< deformation gradient field real(pREAL), dimension(3,3,2,cells(1),cells(2),cells3), target, intent(out) :: & r !< residuum field PetscObject :: dummy PetscErrorCode :: err_PETSc real(pREAL), pointer, dimension(:,:,:,:,:) :: & F, & F_tau, & r_F, & r_F_tau PetscInt :: & PETScIter, & nfuncs integer(MPI_INTEGER_KIND) :: err_MPI integer :: & i, j, k, e F => FandF_tau(1:3,1:3,1,1:cells(1),1:cells(2),1:cells3) F_tau => FandF_tau(1:3,1:3,2,1:cells(1),1:cells(2),1:cells3) r_F => r(1:3,1:3,1,1:cells(1),1:cells(2),1:cells3) r_F_tau => r(1:3,1:3,2,1:cells(1),1:cells(2),1:cells3) F_av = sum(sum(sum(F,dim=5),dim=4),dim=3) * wgt call MPI_Allreduce(MPI_IN_PLACE,F_av,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI) if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' call SNESGetNumberFunctionEvals(SNES_mech,nfuncs,err_PETSc) CHKERRQ(err_PETSc) call SNESGetIterationNumber(SNES_mech,PETScIter,err_PETSc) CHKERRQ(err_PETSc) if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment newIteration: if (totalIter <= PETScIter) then totalIter = totalIter + 1 print '(1x,a,3(a,i0))', trim(incInfo), ' @ Iteration ', num%itmin, '≤',totalIter, '≤', num%itmax if (any(dNeq(params%rotation_BC%asQuaternion(), real([1.0, 0.0, 0.0, 0.0],pREAL)))) & print '(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', & 'deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.)) print '(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', & 'deformation gradient aim =', transpose(F_aim) flush(IO_STDOUT) end if newIteration do k = 1, cells3; do j = 1, cells(2); do i = 1, cells(1) r_F_tau(1:3,1:3,i,j,k) = & num%beta*math_mul3333xx33(C_scale,F(1:3,1:3,i,j,k) - math_I3) -& num%alpha*matmul(F(1:3,1:3,i,j,k), & math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3)) end do; end do; end do r_F_tau = num%beta*F & - utilities_GammaConvolution(r_F_tau,params%rotation_BC%rotate(num%beta*F_aim,active=.true.)) err_curl = utilities_curlRMS(F) #ifdef __GFORTRAN__ call utilities_constitutiveResponse(r_F, & #else associate (P => r_F) call utilities_constitutiveResponse(P, & #endif P_av,C_volAvg,C_minMaxAvg, & F - r_F_tau/num%beta,params%Delta_t,params%rotation_BC) call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI) #ifdef __GFORTRAN__ err_div = utilities_divergenceRMS(r_F) #else err_div = utilities_divergenceRMS(P) #endif e = 0 do k = 1, cells3; do j = 1, cells(2); do i = 1, cells(1) e = e + 1 r_F(1:3,1:3,i,j,k) = & math_mul3333xx33(math_invSym3333(homogenization_dPdF(1:3,1:3,1:3,1:3,e) + C_scale), & #ifdef __GFORTRAN__ r_F(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), & #else P(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), & #endif math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))) & + r_F_tau(1:3,1:3,i,j,k) end do; end do; end do #ifndef __GFORTRAN__ end associate #endif F_aim = F_aim - math_mul3333xx33(S, P_av - P_aim) ! S = 0.0 for no bc err_BC = maxval(abs(merge(math_mul3333xx33(C_scale,F_aim-params%rotation_BC%rotate(F_av)), & P_av-P_aim, & params%stress_mask))) end subroutine formResidual end module grid_mechanical_spectral_polarization