511 lines
26 KiB
Fortran
511 lines
26 KiB
Fortran
!--------------------------------------------------------------------------------------------------
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!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
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!> @brief Grid solver for mechanics: Spectral basic
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!--------------------------------------------------------------------------------------------------
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module grid_mech_spectral_basic
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#include <petsc/finclude/petscsnes.h>
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#include <petsc/finclude/petscdmda.h>
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use PETScdmda
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use PETScsnes
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use prec
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use parallelization
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use DAMASK_interface
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use HDF5_utilities
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use math
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use spectral_utilities
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use FEsolving
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use config
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use homogenization
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use discretization_grid
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implicit none
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private
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type(tSolutionParams) :: params
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type :: tNumerics
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logical :: update_gamma !< update gamma operator with current stiffness
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integer :: &
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itmin, & !< minimum number of iterations
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itmax !< maximum number of iterations
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real(pReal) :: &
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eps_div_atol, & !< absolute tolerance for equilibrium
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eps_div_rtol, & !< relative tolerance for equilibrium
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eps_stress_atol, & !< absolute tolerance for fullfillment of stress BC
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eps_stress_rtol !< relative tolerance for fullfillment of stress BC
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end type tNumerics
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type(tNumerics) :: num ! numerics parameters. Better name?
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logical :: debugRotation
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!--------------------------------------------------------------------------------------------------
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! PETSc data
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DM :: da
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SNES :: snes
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Vec :: solution_vec
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!--------------------------------------------------------------------------------------------------
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! common pointwise data
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real(pReal), dimension(:,:,:,:,:), allocatable :: &
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F_lastInc, & !< field of previous compatible deformation gradients
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Fdot !< field of assumed rate of compatible deformation gradient
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!--------------------------------------------------------------------------------------------------
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! stress, stiffness and compliance average etc.
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real(pReal), dimension(3,3) :: &
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F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient
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F_aim = math_I3, & !< current prescribed deformation gradient
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F_aim_lastInc = math_I3, & !< previous average deformation gradient
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P_av = 0.0_pReal, & !< average 1st Piola--Kirchhoff stress
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P_aim = 0.0_pReal
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character(len=:), allocatable :: incInfo !< time and increment information
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real(pReal), dimension(3,3,3,3) :: &
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C_volAvg = 0.0_pReal, & !< current volume average stiffness
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C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
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C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness
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C_minMaxAvgLastInc = 0.0_pReal, & !< previous (min+max)/2 stiffness
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S = 0.0_pReal !< current compliance (filled up with zeros)
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real(pReal) :: &
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err_BC, & !< deviation from stress BC
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err_div !< RMS of div of P
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integer :: &
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totalIter = 0 !< total iteration in current increment
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public :: &
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grid_mech_spectral_basic_init, &
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grid_mech_spectral_basic_solution, &
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grid_mech_spectral_basic_forward, &
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grid_mech_spectral_basic_updateCoords, &
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grid_mech_spectral_basic_restartWrite
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contains
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!--------------------------------------------------------------------------------------------------
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!> @brief allocates all necessary fields and fills them with data, potentially from restart info
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!--------------------------------------------------------------------------------------------------
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subroutine grid_mech_spectral_basic_init
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real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
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real(pReal), dimension(3,3) :: &
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temp33_Real = 0.0_pReal
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PetscErrorCode :: ierr
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PetscScalar, pointer, dimension(:,:,:,:) :: &
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F ! pointer to solution data
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PetscInt, dimension(0:worldsize-1) :: localK
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integer(HID_T) :: fileHandle, groupHandle
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integer :: fileUnit
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character(len=pStringLen) :: &
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fileName
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class (tNode), pointer :: &
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num_grid, &
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debug_grid
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print'(/,a)', ' <<<+- grid_mech_spectral_basic init -+>>>'; flush(IO_STDOUT)
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print*, 'Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
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print*, 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
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print*, 'Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
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print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'
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!-------------------------------------------------------------------------------------------------
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! debugging options
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debug_grid => config_debug%get('grid', defaultVal=emptyList)
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debugRotation = debug_grid%contains('rotation')
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!-------------------------------------------------------------------------------------------------
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! read numerical parameters and do sanity checks
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num_grid => config_numerics%get('grid',defaultVal=emptyDict)
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num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.)
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num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal)
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num%eps_div_rtol = num_grid%get_asFloat ('eps_div_rtol', defaultVal=5.0e-4_pReal)
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num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol',defaultVal=1.0e3_pReal)
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num%eps_stress_rtol = num_grid%get_asFloat ('eps_stress_rtol',defaultVal=1.0e-3_pReal)
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num%itmin = num_grid%get_asInt ('itmin',defaultVal=1)
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num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
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if (num%eps_div_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_div_atol')
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if (num%eps_div_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_div_rtol')
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if (num%eps_stress_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_stress_atol')
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if (num%eps_stress_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_stress_rtol')
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if (num%itmax <= 1) call IO_error(301,ext_msg='itmax')
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if (num%itmin > num%itmax .or. num%itmin < 1) call IO_error(301,ext_msg='itmin')
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!--------------------------------------------------------------------------------------------------
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! set default and user defined options for PETSc
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call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type ngmres',ierr)
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CHKERRQ(ierr)
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call PETScOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
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CHKERRQ(ierr)
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!--------------------------------------------------------------------------------------------------
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! allocate global fields
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allocate (F_lastInc(3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
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allocate (Fdot (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
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!--------------------------------------------------------------------------------------------------
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! initialize solver specific parts of PETSc
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call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
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call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
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localK = 0
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localK(worldrank) = grid3
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call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr)
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call DMDACreate3d(PETSC_COMM_WORLD, &
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DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
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DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
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grid(1),grid(2),grid(3), & ! global grid
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1 , 1, worldsize, &
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9, 0, & ! #dof (F tensor), ghost boundary width (domain overlap)
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[grid(1)],[grid(2)],localK, & ! local grid
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da,ierr) ! handle, error
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CHKERRQ(ierr)
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call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) ! connect snes to da
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call DMsetFromOptions(da,ierr); CHKERRQ(ierr)
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call DMsetUp(da,ierr); CHKERRQ(ierr)
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call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 9, i.e. every def grad tensor)
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call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector
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CHKERRQ(ierr)
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call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "converged"
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CHKERRQ(ierr)
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call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
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!--------------------------------------------------------------------------------------------------
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! init fields
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call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! places pointer on PETSc data
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restartRead: if (interface_restartInc > 0) then
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print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'
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write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
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fileHandle = HDF5_openFile(fileName)
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groupHandle = HDF5_openGroup(fileHandle,'solver')
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call HDF5_read(groupHandle,F_aim, 'F_aim')
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call HDF5_read(groupHandle,F_aim_lastInc,'F_aim_lastInc')
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call HDF5_read(groupHandle,F_aimDot, 'F_aimDot')
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call HDF5_read(groupHandle,F, 'F')
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call HDF5_read(groupHandle,F_lastInc, 'F_lastInc')
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elseif (interface_restartInc == 0) then restartRead
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F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
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F = reshape(F_lastInc,[9,grid(1),grid(2),grid3])
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endif restartRead
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homogenization_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
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call utilities_updateCoords(reshape(F,shape(F_lastInc)))
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call utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
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reshape(F,shape(F_lastInc)), & ! target F
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0.0_pReal) ! time increment
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call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! deassociate pointer
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restartRead2: if (interface_restartInc > 0) then
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print'(a,i0,a)', ' reading more restart data of increment ', interface_restartInc, ' from file'
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call HDF5_read(groupHandle,C_volAvg, 'C_volAvg')
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call HDF5_read(groupHandle,C_volAvgLastInc,'C_volAvgLastInc')
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call HDF5_closeGroup(groupHandle)
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call HDF5_closeFile(fileHandle)
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call MPI_File_open(PETSC_COMM_WORLD, trim(getSolverJobName())//'.C_ref', &
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MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,ierr)
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call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
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call MPI_File_close(fileUnit,ierr)
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endif restartRead2
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call utilities_updateGamma(C_minMaxAvg)
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call utilities_saveReferenceStiffness
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end subroutine grid_mech_spectral_basic_init
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!--------------------------------------------------------------------------------------------------
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!> @brief solution for the basic scheme with internal iterations
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!--------------------------------------------------------------------------------------------------
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function grid_mech_spectral_basic_solution(incInfoIn) result(solution)
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!--------------------------------------------------------------------------------------------------
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! input data for solution
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character(len=*), intent(in) :: &
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incInfoIn
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type(tSolutionState) :: &
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solution
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!--------------------------------------------------------------------------------------------------
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! PETSc Data
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PetscErrorCode :: ierr
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SNESConvergedReason :: reason
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incInfo = incInfoIn
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!--------------------------------------------------------------------------------------------------
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! update stiffness (and gamma operator)
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S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
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if(num%update_gamma) call utilities_updateGamma(C_minMaxAvg)
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!--------------------------------------------------------------------------------------------------
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! solve BVP
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call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
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!--------------------------------------------------------------------------------------------------
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! check convergence
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call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
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solution%converged = reason > 0
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solution%iterationsNeeded = totalIter
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solution%termIll = terminallyIll
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terminallyIll = .false.
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end function grid_mech_spectral_basic_solution
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!--------------------------------------------------------------------------------------------------
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!> @brief forwarding routine
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!> @details find new boundary conditions and best F estimate for end of current timestep
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!> possibly writing restart information, triggering of state increment in DAMASK, and updating of IPcoordinates
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!--------------------------------------------------------------------------------------------------
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subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,loadCaseTime,&
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deformation_BC,stress_BC,rotation_BC)
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logical, intent(in) :: &
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cutBack, &
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guess
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real(pReal), intent(in) :: &
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timeinc_old, &
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timeinc, &
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loadCaseTime !< remaining time of current load case
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type(tBoundaryCondition), intent(in) :: &
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stress_BC, &
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deformation_BC
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type(rotation), intent(in) :: &
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rotation_BC
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PetscErrorCode :: ierr
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PetscScalar, pointer, dimension(:,:,:,:) :: F
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!--------------------------------------------------------------------------------------------------
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! set module wide available data
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params%stress_mask = stress_BC%mask
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params%rotation_BC = rotation_BC
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params%timeinc = timeinc
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params%timeincOld = timeinc_old
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call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
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if (cutBack) then
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C_volAvg = C_volAvgLastInc
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C_minMaxAvg = C_minMaxAvgLastInc
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else
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C_volAvgLastInc = C_volAvg
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C_minMaxAvgLastInc = C_minMaxAvg
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F_aimDot = merge(merge((F_aim-F_aim_lastInc)/timeinc_old,0.0_pReal,stress_BC%mask), 0.0_pReal, guess)
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F_aim_lastInc = F_aim
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!-----------------------------------------------------------------------------------------------
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! calculate rate for aim
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if (deformation_BC%myType=='L') then ! calculate F_aimDot from given L and current F
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F_aimDot = F_aimDot &
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+ merge(matmul(deformation_BC%values, F_aim_lastInc),.0_pReal,deformation_BC%mask)
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elseif(deformation_BC%myType=='dot_F') then ! F_aimDot is prescribed
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F_aimDot = F_aimDot &
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+ merge(deformation_BC%values,.0_pReal,deformation_BC%mask)
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elseif (deformation_BC%myType=='F') then ! aim at end of load case is prescribed
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F_aimDot = F_aimDot &
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+ merge((deformation_BC%values - F_aim_lastInc)/loadCaseTime,.0_pReal,deformation_BC%mask)
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endif
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Fdot = utilities_calculateRate(guess, &
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F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, &
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rotation_BC%rotate(F_aimDot,active=.true.))
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F_lastInc = reshape(F,[3,3,grid(1),grid(2),grid3])
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homogenization_F0 = reshape(F, [3,3,1,product(grid(1:2))*grid3])
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endif
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!--------------------------------------------------------------------------------------------------
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! update average and local deformation gradients
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F_aim = F_aim_lastInc + F_aimDot * timeinc
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if (stress_BC%myType=='P') then
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P_aim = P_aim + merge((stress_BC%values - P_aim)/loadCaseTime*timeinc,.0_pReal,stress_BC%mask)
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elseif (stress_BC%myType=='dot_P') then !UNTESTED
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P_aim = P_aim + merge(stress_BC%values*timeinc,.0_pReal,stress_BC%mask)
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endif
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F = reshape(utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average
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rotation_BC%rotate(F_aim,active=.true.)),[9,grid(1),grid(2),grid3])
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call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
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end subroutine grid_mech_spectral_basic_forward
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!--------------------------------------------------------------------------------------------------
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!> @brief Age
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!--------------------------------------------------------------------------------------------------
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subroutine grid_mech_spectral_basic_updateCoords
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PetscErrorCode :: ierr
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PetscScalar, dimension(:,:,:,:), pointer :: F
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call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
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call utilities_updateCoords(F)
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call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
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end subroutine grid_mech_spectral_basic_updateCoords
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!--------------------------------------------------------------------------------------------------
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!> @brief Write current solver and constitutive data for restart to file
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!--------------------------------------------------------------------------------------------------
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subroutine grid_mech_spectral_basic_restartWrite
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PetscErrorCode :: ierr
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integer(HID_T) :: fileHandle, groupHandle
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PetscScalar, dimension(:,:,:,:), pointer :: F
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character(len=pStringLen) :: fileName
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call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
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print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
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write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
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fileHandle = HDF5_openFile(fileName,'w')
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groupHandle = HDF5_addGroup(fileHandle,'solver')
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call HDF5_write(groupHandle,F_aim, 'F_aim')
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call HDF5_write(groupHandle,F_aim_lastInc,'F_aim_lastInc')
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call HDF5_write(groupHandle,F_aimDot, 'F_aimDot')
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call HDF5_write(groupHandle,F, 'F')
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call HDF5_write(groupHandle,F_lastInc, 'F_lastInc')
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call HDF5_write(groupHandle,C_volAvg, 'C_volAvg')
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call HDF5_write(groupHandle,C_volAvgLastInc,'C_volAvgLastInc')
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call HDF5_write(groupHandle,C_minMaxAvg, 'C_minMaxAvg')
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call HDF5_closeGroup(groupHandle)
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call HDF5_closeFile(fileHandle)
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if (num%update_gamma) call utilities_saveReferenceStiffness
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call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
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end subroutine grid_mech_spectral_basic_restartWrite
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!--------------------------------------------------------------------------------------------------
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!> @brief convergence check
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!--------------------------------------------------------------------------------------------------
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subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,ierr)
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SNES :: snes_local
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PetscInt, intent(in) :: PETScIter
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PetscReal, intent(in) :: &
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devNull1, &
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devNull2, &
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devNull3
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SNESConvergedReason :: reason
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PetscObject :: dummy
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PetscErrorCode :: ierr
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real(pReal) :: &
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divTol, &
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BCTol
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divTol = max(maxval(abs(P_av))*num%eps_div_rtol ,num%eps_div_atol)
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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
|
||
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 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, F, &
|
||
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,XG_RANGE,YG_RANGE,ZG_RANGE), &
|
||
intent(in) :: F !< deformation gradient field
|
||
PetscScalar, dimension(3,3,X_RANGE,Y_RANGE,Z_RANGE), &
|
||
intent(out) :: residuum !< residuum field
|
||
real(pReal), dimension(3,3) :: &
|
||
deltaF_aim
|
||
PetscInt :: &
|
||
PETScIter, &
|
||
nfuncs
|
||
PetscObject :: dummy
|
||
PetscErrorCode :: 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
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! evaluate constitutive response
|
||
call utilities_constitutiveResponse(residuum, & ! "residuum" gets field of first PK stress (to save memory)
|
||
P_av,C_volAvg,C_minMaxAvg, &
|
||
F,params%timeinc,params%rotation_BC)
|
||
call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! stress BC handling
|
||
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(P_av - P_aim,.0_pReal,params%stress_mask)))
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! updated deformation gradient using fix point algorithm of basic scheme
|
||
tensorField_real = 0.0_pReal
|
||
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residuum ! store fPK field for subsequent FFT forward transform
|
||
call utilities_FFTtensorForward ! FFT forward of global "tensorField_real"
|
||
err_div = utilities_divergenceRMS() ! divRMS of tensorField_fourier for later use
|
||
call utilities_fourierGammaConvolution(params%rotation_BC%rotate(deltaF_aim,active=.true.)) ! convolution of Gamma and tensorField_fourier
|
||
call utilities_FFTtensorBackward ! FFT backward of global tensorField_fourier
|
||
|
||
!--------------------------------------------------------------------------------------------------
|
||
! constructing residual
|
||
residuum = tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) ! Gamma*P gives correction towards div(P) = 0, so needs to be zero, too
|
||
|
||
end subroutine formResidual
|
||
|
||
|
||
end module grid_mech_spectral_basic
|