!-------------------------------------------------------------------------------------------------- !> @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 basic !-------------------------------------------------------------------------------------------------- module grid_mechanical_spectral_basic #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 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_stress_atol, & !< absolute tolerance for fullfillment of stress BC eps_stress_rtol !< relative tolerance for fullfillment of stress BC end type tNumerics type(tNumerics) :: num ! numerics parameters. Better name? !-------------------------------------------------------------------------------------------------- ! PETSc data DM :: da SNES :: SNES_mechanical Vec :: solution_vec !-------------------------------------------------------------------------------------------------- ! common pointwise data real(pReal), dimension(:,:,:,:,:), allocatable :: & F_lastInc, & !< field of previous compatible deformation gradients Fdot !< field of assumed rate of compatible 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 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) real(pReal) :: & err_BC, & !< deviation from stress BC err_div !< RMS of div of P #if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY) type(MPI_Status) :: status #else integer, dimension(MPI_STATUS_SIZE) :: status #endif integer :: & totalIter = 0 !< total iteration in current increment public :: & grid_mechanical_spectral_basic_init, & grid_mechanical_spectral_basic_solution, & grid_mechanical_spectral_basic_forward, & grid_mechanical_spectral_basic_updateCoords, & grid_mechanical_spectral_basic_restartWrite contains !-------------------------------------------------------------------------------------------------- !> @brief allocates all necessary fields and fills them with data, potentially from restart info !-------------------------------------------------------------------------------------------------- subroutine grid_mechanical_spectral_basic_init() real(pReal), dimension(3,3,cells(1),cells(2),cells3) :: P PetscErrorCode :: err_PETSc integer(MPI_INTEGER_KIND) :: err_MPI real(pReal), pointer, dimension(:,:,:,:) :: & F ! pointer to solution data PetscInt, dimension(0:worldsize-1) :: localK real(pReal), dimension(3,3,product(cells(1:2))*cells3) :: temp33n integer(HID_T) :: fileHandle, groupHandle type(tDict), pointer :: & num_grid character(len=pStringLen) :: & extmsg = '' print'(/,1x,a)', '<<<+- grid_mechanical_spectral_basic init -+>>>'; flush(IO_STDOUT) print'(/,1x,a)', 'P. Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013' print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL 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 => config_numerics%get_dict('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_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) if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_div_atol' if (num%eps_div_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_div_rtol' if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_stress_atol' if (num%eps_stress_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_stress_rtol' if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax' if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin' if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg)) !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc) CHKERRQ(err_PETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),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) !-------------------------------------------------------------------------------------------------- ! initialize solver specific parts of PETSc call SNESCreate(PETSC_COMM_WORLD,SNES_mechanical,err_PETSc) CHKERRQ(err_PETSc) call SNESSetOptionsPrefix(SNES_mechanical,'mechanical_',err_PETSc) CHKERRQ(err_PETSc) localK = 0_pPetscInt localK(worldrank) = int(cells3,pPetscInt) call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,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), & 9_pPetscInt, 0_pPetscInt, & ! #dof (F, tensor), ghost boundary width (domain overlap) [int(cells(1),pPetscInt)],[int(cells(2),pPetscInt)],localK, & ! local cells da,err_PETSc) ! handle, error CHKERRQ(err_PETSc) call DMsetFromOptions(da,err_PETSc) CHKERRQ(err_PETSc) call DMsetUp(da,err_PETSc) CHKERRQ(err_PETSc) call DMcreateGlobalVector(da,solution_vec,err_PETSc) ! global solution vector (cells x 9, i.e. every def grad tensor) CHKERRQ(err_PETSc) call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector CHKERRQ(err_PETSc) call SNESsetConvergenceTest(SNES_mechanical,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "converged" CHKERRQ(err_PETSc) call SNESSetDM(SNES_mechanical,da,err_PETSc) CHKERRQ(err_PETSc) call SNESsetFromOptions(SNES_mechanical,err_PETSc) ! pull it all together with additional CLI arguments CHKERRQ(err_PETSc) !-------------------------------------------------------------------------------------------------- ! init fields call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc) ! places pointer on PETSc data CHKERRQ(err_PETSc) restartRead: if (CLI_restartInc > 0) then print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file' 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]) 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]) 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(da,solution_vec,F,err_PETSc) ! deassociate pointer CHKERRQ(err_PETSc) restartRead2: if (CLI_restartInc > 0) then print'(1x,a,i0,a)', 'reading more restart data of increment ', CLI_restartInc, ' from file' 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 end subroutine grid_mechanical_spectral_basic_init !-------------------------------------------------------------------------------------------------- !> @brief solution for the basic scheme with internal iterations !-------------------------------------------------------------------------------------------------- function grid_mechanical_spectral_basic_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) call utilities_updateGamma(C_minMaxAvg) call SNESsolve(SNES_mechanical,PETSC_NULL_VEC,solution_vec,err_PETSc) CHKERRQ(err_PETSc) call SNESGetConvergedReason(SNES_mechanical,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_basic_solution !-------------------------------------------------------------------------------------------------- !> @brief forwarding routine !> @details find new boundary conditions and best F estimate for end of current timestep !-------------------------------------------------------------------------------------------------- subroutine grid_mechanical_spectral_basic_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(:,:,:,:) :: F call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc) CHKERRQ(err_PETSc) 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_lastInc = reshape(F,[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_forwardField(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]) call DMDAVecRestoreArrayF90(da,solution_vec,F,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_basic_forward !-------------------------------------------------------------------------------------------------- !> @brief Update coordinates !-------------------------------------------------------------------------------------------------- subroutine grid_mechanical_spectral_basic_updateCoords PetscErrorCode :: err_PETSc real(pReal), dimension(:,:,:,:), pointer :: F call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc) CHKERRQ(err_PETSc) call utilities_updateCoords(F) call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc) CHKERRQ(err_PETSc) end subroutine grid_mechanical_spectral_basic_updateCoords !-------------------------------------------------------------------------------------------------- !> @brief Write current solver and constitutive data for restart to file !-------------------------------------------------------------------------------------------------- subroutine grid_mechanical_spectral_basic_restartWrite PetscErrorCode :: err_PETSc integer(HID_T) :: fileHandle, groupHandle real(pReal), dimension(:,:,:,:), pointer :: F call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc) CHKERRQ(err_PETSc) if (num%update_gamma) C_minMaxAvgRestart = C_minMaxAvg print'(1x,a)', 'writing solver data required for restart to file'; 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_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(P_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 DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc) CHKERRQ(err_PETSc) end subroutine grid_mechanical_spectral_basic_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) :: & divTol, & BCTol 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_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 stress 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, F, & 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,cells(1),cells(2),cells3), intent(in) :: & F !< deformation gradient field real(pReal), dimension(3,3,cells(1),cells(2),cells3), intent(out) :: & r !< residuum field PetscObject :: dummy PetscErrorCode :: err_PETSc real(pReal), dimension(3,3) :: & deltaF_aim PetscInt :: & PETScIter, & nfuncs integer(MPI_INTEGER_KIND) :: err_MPI call SNESGetNumberFunctionEvals(SNES_mechanical,nfuncs,err_PETSc) CHKERRQ(err_PETSc) call SNESGetIterationNumber(SNES_mechanical,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 associate (P => r) call utilities_constitutiveResponse(P, & P_av,C_volAvg,C_minMaxAvg, & F,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) if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error' err_div = utilities_divergenceRMS(P) end associate deltaF_aim = math_mul3333xx33(S, P_av - P_aim) ! S = 0.0 for no bc F_aim = F_aim - deltaF_aim err_BC = maxval(abs(merge(.0_pReal,P_av - P_aim,params%stress_mask))) r = utilities_GammaConvolution(r,params%rotation_BC%rotate(deltaF_aim,active=.true.)) end subroutine formResidual end module grid_mechanical_spectral_basic