!-------------------------------------------------------------------------------------------------- !> @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_mech_spectral_polarisation #include #include use PETScdmda use PETScsnes use prec use parallelization use DAMASK_interface use HDF5_utilities use math use spectral_utilities use FEsolving use config use homogenization use discretization_grid implicit none 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? logical :: debugRotation !-------------------------------------------------------------------------------------------------- ! PETSc data DM :: da SNES :: snes Vec :: solution_vec !-------------------------------------------------------------------------------------------------- ! 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 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_mech_spectral_polarisation_init, & grid_mech_spectral_polarisation_solution, & grid_mech_spectral_polarisation_forward, & grid_mech_spectral_polarisation_updateCoords, & grid_mech_spectral_polarisation_restartWrite contains !-------------------------------------------------------------------------------------------------- !> @brief allocates all necessary fields and fills them with data, potentially from restart info !-------------------------------------------------------------------------------------------------- subroutine grid_mech_spectral_polarisation_init real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P real(pReal), dimension(3,3) :: & temp33_Real = 0.0_pReal PetscErrorCode :: ierr PetscScalar, pointer, dimension(:,:,:,:) :: & FandF_tau, & ! overall pointer to solution data F, & ! specific (sub)pointer F_tau ! specific (sub)pointer PetscInt, dimension(0:worldsize-1) :: localK integer(HID_T) :: fileHandle, groupHandle integer :: fileUnit character(len=pStringLen) :: & fileName class (tNode), pointer :: & num_grid, & debug_grid print'(/,a)', ' <<<+- grid_mech_spectral_polarisation init -+>>>'; flush(IO_STDOUT) print*, 'Shanthraj et al., International Journal of Plasticity 66:31–45, 2015' print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006' !------------------------------------------------------------------------------------------------- ! debugging options debug_grid => config_debug%get('grid',defaultVal=emptyList) debugRotation = debug_grid%contains('rotation') !------------------------------------------------------------------------------------------------- ! read numerical parameters and do sanity checks num_grid => config_numerics%get('grid',defaultVal=emptyDict) num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.) num%eps_div_atol = num_grid%get_asFloat('eps_div_atol', defaultVal=1.0e-4_pReal) num%eps_div_rtol = num_grid%get_asFloat('eps_div_rtol', defaultVal=5.0e-4_pReal) num%eps_curl_atol = num_grid%get_asFloat('eps_curl_atol', defaultVal=1.0e-10_pReal) num%eps_curl_rtol = num_grid%get_asFloat('eps_curl_rtol', defaultVal=5.0e-4_pReal) num%eps_stress_atol = num_grid%get_asFloat('eps_stress_atol',defaultVal=1.0e3_pReal) num%eps_stress_rtol = num_grid%get_asFloat('eps_stress_rtol',defaultVal=1.0e-3_pReal) num%itmin = num_grid%get_asInt ('itmin', defaultVal=1) num%itmax = num_grid%get_asInt ('itmax', defaultVal=250) num%alpha = num_grid%get_asFloat('alpha', defaultVal=1.0_pReal) num%beta = num_grid%get_asFloat('beta', defaultVal=1.0_pReal) if (num%eps_div_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_div_atol') if (num%eps_div_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_div_rtol') if (num%eps_curl_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_curl_atol') if (num%eps_curl_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_curl_rtol') if (num%eps_stress_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_stress_atol') if (num%eps_stress_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_stress_rtol') if (num%itmax <= 1) call IO_error(301,ext_msg='itmax') if (num%itmin > num%itmax .or. num%itmin < 1) call IO_error(301,ext_msg='itmin') if (num%alpha <= 0.0_pReal .or. num%alpha > 2.0_pReal) call IO_error(301,ext_msg='alpha') if (num%beta < 0.0_pReal .or. num%beta > 2.0_pReal) call IO_error(301,ext_msg='beta') !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type ngmres',ierr) CHKERRQ(ierr) call PETScOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr) CHKERRQ(ierr) !-------------------------------------------------------------------------------------------------- ! allocate global fields allocate(F_lastInc (3,3,grid(1),grid(2),grid3),source = 0.0_pReal) allocate(Fdot (3,3,grid(1),grid(2),grid3),source = 0.0_pReal) allocate(F_tau_lastInc(3,3,grid(1),grid(2),grid3),source = 0.0_pReal) allocate(F_tauDot (3,3,grid(1),grid(2),grid3),source = 0.0_pReal) !-------------------------------------------------------------------------------------------------- ! initialize solver specific parts of PETSc call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr) call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr) localK = 0 localK(worldrank) = grid3 call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr) 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 grid(1),grid(2),grid(3), & ! global grid 1 , 1, worldsize, & 18, 0, & ! #dof (F tensor), ghost boundary width (domain overlap) [grid(1)],[grid(2)],localK, & ! local grid da,ierr) ! handle, error CHKERRQ(ierr) call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) ! connect snes to da call DMsetFromOptions(da,ierr); CHKERRQ(ierr) call DMsetUp(da,ierr); CHKERRQ(ierr) call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 18, i.e. every def grad tensor) call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector CHKERRQ(ierr) call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "converged" CHKERRQ(ierr) call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments !-------------------------------------------------------------------------------------------------- ! init fields call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! places pointer on PETSc data F => FandF_tau(0: 8,:,:,:) F_tau => FandF_tau(9:17,:,:,:) restartRead: if (interface_restartInc > 0) then print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file' write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5' fileHandle = HDF5_openFile(fileName) groupHandle = HDF5_openGroup(fileHandle,'solver') call HDF5_read(groupHandle,F_aim, 'F_aim') call HDF5_read(groupHandle,F_aim_lastInc,'F_aim_lastInc') call HDF5_read(groupHandle,F_aimDot, 'F_aimDot') call HDF5_read(groupHandle,F, 'F') call HDF5_read(groupHandle,F_lastInc, 'F_lastInc') call HDF5_read(groupHandle,F_tau, 'F_tau') call HDF5_read(groupHandle,F_tau_lastInc,'F_tau_lastInc') elseif (interface_restartInc == 0) then restartRead F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity F = reshape(F_lastInc,[9,grid(1),grid(2),grid3]) F_tau = 2.0_pReal*F F_tau_lastInc = 2.0_pReal*F_lastInc endif restartRead materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent call utilities_updateCoords(reshape(F,shape(F_lastInc))) call utilities_constitutiveResponse(P,temp33_Real,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(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! deassociate pointer restartRead2: if (interface_restartInc > 0) then print'(a,i0,a)', ' reading more restart data of increment ', interface_restartInc, ' from file' call HDF5_read(groupHandle,C_volAvg, 'C_volAvg') call HDF5_read(groupHandle,C_volAvgLastInc,'C_volAvgLastInc') call HDF5_closeGroup(groupHandle) call HDF5_closeFile(fileHandle) call MPI_File_open(PETSC_COMM_WORLD, trim(getSolverJobName())//'.C_ref', & MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,ierr) call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr) call MPI_File_close(fileUnit,ierr) endif restartRead2 call utilities_updateGamma(C_minMaxAvg) call utilities_saveReferenceStiffness C_scale = C_minMaxAvg S_scale = math_invSym3333(C_minMaxAvg) end subroutine grid_mech_spectral_polarisation_init !-------------------------------------------------------------------------------------------------- !> @brief solution for the Polarisation scheme with internal iterations !-------------------------------------------------------------------------------------------------- function grid_mech_spectral_polarisation_solution(incInfoIn) result(solution) !-------------------------------------------------------------------------------------------------- ! input data for solution character(len=*), intent(in) :: & incInfoIn type(tSolutionState) :: & solution !-------------------------------------------------------------------------------------------------- ! PETSc Data PetscErrorCode :: ierr 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) endif !-------------------------------------------------------------------------------------------------- ! solve BVP call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr) !-------------------------------------------------------------------------------------------------- ! check convergence call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr) solution%converged = reason > 0 solution%iterationsNeeded = totalIter solution%termIll = terminallyIll terminallyIll = .false. end function grid_mech_spectral_polarisation_solution !-------------------------------------------------------------------------------------------------- !> @brief forwarding routine !> @details find new boundary conditions and best F estimate for end of current timestep !> possibly writing restart information, triggering of state increment in DAMASK, and updating of IPcoordinates !-------------------------------------------------------------------------------------------------- subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc_old,loadCaseTime,& deformation_BC,stress_BC,rotation_BC) logical, intent(in) :: & cutBack, & guess real(pReal), intent(in) :: & timeinc_old, & timeinc, & loadCaseTime !< remaining time of current load case type(tBoundaryCondition), intent(in) :: & stress_BC, & deformation_BC type(rotation), intent(in) :: & rotation_BC PetscErrorCode :: ierr PetscScalar, pointer, dimension(:,:,:,:) :: FandF_tau, F, F_tau integer :: i, j, k real(pReal), dimension(3,3) :: F_lambda33 !-------------------------------------------------------------------------------------------------- ! set module wide available data params%stress_mask = stress_BC%mask params%rotation_BC = rotation_BC params%timeinc = timeinc params%timeincOld = timeinc_old call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) 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((F_aim-F_aim_lastInc)/timeinc_old,0.0_pReal,stress_BC%mask), 0.0_pReal, guess) 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 & + merge(matmul(deformation_BC%values, F_aim_lastInc),.0_pReal,deformation_BC%mask) elseif(deformation_BC%myType=='dotf') then ! F_aimDot is prescribed F_aimDot = F_aimDot & + merge(deformation_BC%values,.0_pReal,deformation_BC%mask) elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed F_aimDot = F_aimDot & + merge((deformation_BC%values - F_aim_lastInc)/loadCaseTime,.0_pReal,deformation_BC%mask) endif Fdot = utilities_calculateRate(guess, & F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, & rotation_BC%rotate(F_aimDot,active=.true.)) F_tauDot = utilities_calculateRate(guess, & F_tau_lastInc,reshape(F_tau,[3,3,grid(1),grid(2),grid3]), timeinc_old, & rotation_BC%rotate(F_aimDot,active=.true.)) F_lastInc = reshape(F, [3,3,grid(1),grid(2),grid3]) F_tau_lastInc = reshape(F_tau,[3,3,grid(1),grid(2),grid3]) materialpoint_F0 = reshape(F,[3,3,1,product(grid(1:2))*grid3]) endif !-------------------------------------------------------------------------------------------------- ! update average and local deformation gradients F_aim = F_aim_lastInc + F_aimDot * timeinc if (stress_BC%myType=='p') then P_aim = P_aim + merge((stress_BC%values - P_aim)/loadCaseTime*timeinc,.0_pReal,stress_BC%mask) elseif (stress_BC%myType=='dotp') then !UNTESTED P_aim = P_aim + merge(stress_BC%values*timeinc,.0_pReal,stress_BC%mask) endif F = reshape(utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average rotation_BC%rotate(F_aim,active=.true.)),& [9,grid(1),grid(2),grid3]) if (guess) then F_tau = reshape(Utilities_forwardField(timeinc,F_tau_lastInc,F_taudot), & [9,grid(1),grid(2),grid3]) ! does not have any average value as boundary condition else do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1) F_lambda33 = reshape(F_tau(1:9,i,j,k)-F(1:9,i,j,k),[3,3]) F_lambda33 = math_mul3333xx33(S_scale,matmul(F_lambda33, & math_mul3333xx33(C_scale,& matmul(transpose(F_lambda33),& F_lambda33)-math_I3))*0.5_pReal) & + math_I3 F_tau(1:9,i,j,k) = reshape(F_lambda33,[9])+F(1:9,i,j,k) enddo; enddo; enddo endif call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) end subroutine grid_mech_spectral_polarisation_forward !-------------------------------------------------------------------------------------------------- !> @brief Age !-------------------------------------------------------------------------------------------------- subroutine grid_mech_spectral_polarisation_updateCoords PetscErrorCode :: ierr PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) call utilities_updateCoords(FandF_tau(0:8,:,:,:)) call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) end subroutine grid_mech_spectral_polarisation_updateCoords !-------------------------------------------------------------------------------------------------- !> @brief Write current solver and constitutive data for restart to file !-------------------------------------------------------------------------------------------------- subroutine grid_mech_spectral_polarisation_restartWrite PetscErrorCode :: ierr integer(HID_T) :: fileHandle, groupHandle PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau character(len=pStringLen) :: fileName call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) F => FandF_tau(0: 8,:,:,:) F_tau => FandF_tau(9:17,:,:,:) print*, 'writing solver data required for restart to file'; flush(IO_STDOUT) write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5' fileHandle = HDF5_openFile(fileName,'w') groupHandle = HDF5_addGroup(fileHandle,'solver') call HDF5_write(groupHandle,F_aim, 'F_aim') call HDF5_write(groupHandle,F_aim_lastInc,'F_aim_lastInc') call HDF5_write(groupHandle,F_aimDot, 'F_aimDot') call HDF5_write(groupHandle,F, 'F') call HDF5_write(groupHandle,F_lastInc, 'F_lastInc') call HDF5_write(groupHandle,F_tau, 'F_tau') call HDF5_write(groupHandle,F_tau_lastInc,'F_tau_lastInc') call HDF5_write(groupHandle,C_volAvg, 'C_volAvg') call HDF5_write(groupHandle,C_volAvgLastInc,'C_volAvgLastInc') call HDF5_closeGroup(groupHandle) call HDF5_closeFile(fileHandle) if(num%update_gamma) call utilities_saveReferenceStiffness call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) end subroutine grid_mech_spectral_polarisation_restartWrite !-------------------------------------------------------------------------------------------------- !> @brief convergence check !-------------------------------------------------------------------------------------------------- subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,ierr) SNES :: snes_local PetscInt, intent(in) :: PETScIter PetscReal, intent(in) :: & devNull1, & devNull2, & devNull3 SNESConvergedReason :: reason PetscObject :: dummy PetscErrorCode :: ierr 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 endif !-------------------------------------------------------------------------------------------------- ! report print'(1/,a)', ' ... reporting .............................................................' print'(1/,a,f12.2,a,es8.2,a,es9.2,a)', ' error divergence = ', & err_div/divTol, ' (',err_div, ' / m, tol = ',divTol,')' print '(a,f12.2,a,es8.2,a,es9.2,a)', ' error curl = ', & err_curl/curlTol,' (',err_curl,' -, tol = ',curlTol,')' print '(a,f12.2,a,es8.2,a,es9.2,a)', ' error stress BC = ', & err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')' print'(/,a)', ' ===========================================================================' flush(IO_STDOUT) end subroutine converged !-------------------------------------------------------------------------------------------------- !> @brief forms the residual vector !-------------------------------------------------------------------------------------------------- subroutine formResidual(in, FandF_tau, & residuum, dummy,ierr) DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: in !< DMDA info (needs to be named "in" for macros like XRANGE to work) PetscScalar, dimension(3,3,2,XG_RANGE,YG_RANGE,ZG_RANGE), & target, intent(in) :: FandF_tau PetscScalar, dimension(3,3,2,X_RANGE,Y_RANGE,Z_RANGE),& target, intent(out) :: residuum !< residuum field PetscScalar, pointer, dimension(:,:,:,:,:) :: & F, & F_tau, & residual_F, & residual_F_tau PetscInt :: & PETScIter, & nfuncs PetscObject :: dummy PetscErrorCode :: ierr integer :: & i, j, k, e !--------------------------------------------------------------------------------------------------- F => FandF_tau(1:3,1:3,1,& XG_RANGE,YG_RANGE,ZG_RANGE) F_tau => FandF_tau(1:3,1:3,2,& XG_RANGE,YG_RANGE,ZG_RANGE) residual_F => residuum(1:3,1:3,1,& X_RANGE, Y_RANGE, Z_RANGE) residual_F_tau => residuum(1:3,1:3,2,& X_RANGE, Y_RANGE, Z_RANGE) F_av = sum(sum(sum(F,dim=5),dim=4),dim=3) * wgt call MPI_Allreduce(MPI_IN_PLACE,F_av,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr) call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr) call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr) if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment !-------------------------------------------------------------------------------------------------- ! begin of new iteration newIteration: if (totalIter <= PETScIter) then totalIter = totalIter + 1 print'(1x,a,3(a,i0))', trim(incInfo), ' @ Iteration ', num%itmin, '≤',totalIter, '≤', num%itmax if(debugRotation) & write(IO_STDOUT,'(/,a,/,3(3(f12.7,1x)/))',advance='no') & ' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.)) write(IO_STDOUT,'(/,a,/,3(3(f12.7,1x)/))',advance='no') & ' deformation gradient aim =', transpose(F_aim) flush(IO_STDOUT) endif newIteration !-------------------------------------------------------------------------------------------------- ! tensorField_real = 0.0_pReal do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1) tensorField_real(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)) enddo; enddo; enddo !-------------------------------------------------------------------------------------------------- ! doing convolution in Fourier space call utilities_FFTtensorForward call utilities_fourierGammaConvolution(params%rotation_BC%rotate(num%beta*F_aim,active=.true.)) call utilities_FFTtensorBackward !-------------------------------------------------------------------------------------------------- ! constructing residual residual_F_tau = num%beta*F - tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) !-------------------------------------------------------------------------------------------------- ! evaluate constitutive response call utilities_constitutiveResponse(residual_F, & ! "residuum" gets field of first PK stress (to save memory) P_av,C_volAvg,C_minMaxAvg, & F - residual_F_tau/num%beta,params%timeinc,params%rotation_BC) call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr) !-------------------------------------------------------------------------------------------------- ! stress BC handling F_aim = F_aim - math_mul3333xx33(S, P_av - P_aim) ! S = 0.0 for no bc err_BC = maxval(abs(merge(P_av-P_aim, & math_mul3333xx33(C_scale,F_aim-params%rotation_BC%rotate(F_av)),& params%stress_mask))) ! calculate divergence tensorField_real = 0.0_pReal tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residual_F !< stress field in disguise call utilities_FFTtensorForward err_div = utilities_divergenceRMS() !< root mean squared error in divergence of stress !-------------------------------------------------------------------------------------------------- ! constructing residual e = 0 do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1) e = e + 1 residual_F(1:3,1:3,i,j,k) = & math_mul3333xx33(math_invSym3333(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,e) + C_scale), & residual_F(1:3,1:3,i,j,k) - 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))) & + residual_F_tau(1:3,1:3,i,j,k) enddo; enddo; enddo !-------------------------------------------------------------------------------------------------- ! calculating curl tensorField_real = 0.0_pReal tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = F call utilities_FFTtensorForward err_curl = utilities_curlRMS() end subroutine formResidual end module grid_mech_spectral_polarisation