DAMASK_EICMD/src/grid/grid_mech_spectral_basic.f90

!--------------------------------------------------------------------------------------------------
!> @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_mech_spectral_basic
#include <petsc/finclude/petscsnes.h>
#include <petsc/finclude/petscdmda.h>
  use PETScdmda
  use PETScsnes

  use prec
  use DAMASK_interface
  use HDF5_utilities
  use math
  use spectral_utilities
  use FEsolving
  use config
  use numerics
  use homogenization
  use discretization_grid
  use debug

  implicit none
  private

!--------------------------------------------------------------------------------------------------
! derived types
  type(tSolutionParams), private :: params

  type, private :: tNumerics
    logical :: update_gamma                                                                         !< update gamma operator with current stiffness
  end type tNumerics

  type(tNumerics) :: num                                                                            ! numerics parameters. Better name?

!--------------------------------------------------------------------------------------------------
! PETSc data
  DM,   private :: da
  SNES, private :: snes
  Vec,  private :: solution_vec

!--------------------------------------------------------------------------------------------------
! common pointwise data
  real(pReal), private, dimension(:,:,:,:,:), allocatable ::  &
    F_lastInc, &                                                                                    !< field of previous compatible deformation gradients
    Fdot                                                                                            !< field of assumed rate of compatible deformation gradient

!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
  real(pReal), private, 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

  character(len=pStringLen), private :: incInfo                                                     !< time and increment information
  real(pReal), private, 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)

  real(pReal), private :: &
    err_BC, &                                                                                       !< deviation from stress BC
    err_div                                                                                         !< RMS of div of P

  integer, private :: &
    totalIter = 0                                                                                   !< total iteration in current increment

  public :: &
    grid_mech_spectral_basic_init, &
    grid_mech_spectral_basic_solution, &
    grid_mech_spectral_basic_forward, &
    grid_mech_spectral_basic_updateCoords, &
    grid_mech_spectral_basic_restartWrite

contains

!--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
subroutine grid_mech_spectral_basic_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(:,:,:,:) :: &
    F                                                                                               ! pointer to solution data
  PetscInt, dimension(worldsize) :: localK
  integer(HID_T) :: fileHandle, groupHandle
  integer        :: fileUnit
  character(len=pStringLen) :: fileName

  write(6,'(/,a)') ' <<<+-  grid_mech_spectral_basic init  -+>>>'; flush(6)

  write(6,'(/,a)') ' Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
  write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2012.09.012'

  write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
  write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2014.02.006'

  num%update_gamma = config_numerics%getInt('update_gamma',defaultVal=0) > 0

!--------------------------------------------------------------------------------------------------
! 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,trim(petsc_options),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)

!--------------------------------------------------------------------------------------------------
! 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+1) = 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, &
         9, 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 9, 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,F,ierr); CHKERRQ(ierr)                                   ! places pointer on PETSc data

  restartRead: if (interface_restartInc > 0) then
    write(6,'(/,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')

  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])
  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,F,ierr); CHKERRQ(ierr)                                ! deassociate pointer

  restartRead2: if (interface_restartInc > 0) then
    write(6,'(/,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

end subroutine grid_mech_spectral_basic_init


!--------------------------------------------------------------------------------------------------
!> @brief solution for the basic scheme with internal iterations
!--------------------------------------------------------------------------------------------------
function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)

!--------------------------------------------------------------------------------------------------
! input data for solution
  character(len=*),            intent(in) :: &
    incInfoIn
  real(pReal),                 intent(in) :: &
    timeinc, &                                                                                      !< time increment of current solution
    timeinc_old                                                                                     !< time increment of last successful increment
  type(tBoundaryCondition),    intent(in) :: &
    stress_BC
  type(rotation),              intent(in) :: &
    rotation_BC
  type(tSolutionState)                    :: &
    solution
!--------------------------------------------------------------------------------------------------
! PETSc Data
  PetscErrorCode :: ierr
  SNESConvergedReason :: reason

  incInfo = incInfoIn

!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
  S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
  if(num%update_gamma) call utilities_updateGamma(C_minMaxAvg)

!--------------------------------------------------------------------------------------------------
! set module wide available data
  params%stress_mask = stress_BC%maskFloat
  params%stress_BC   = stress_BC%values
  params%rotation_BC = rotation_BC
  params%timeinc     = timeinc
  params%timeincOld  = timeinc_old

!--------------------------------------------------------------------------------------------------
! 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_basic_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_basic_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, dimension(:,:,:,:), pointer :: F

  call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)

  if (cutBack) then
    C_volAvg    = C_volAvgLastInc
    C_minMaxAvg = C_minMaxAvgLastInc
  else
    C_volAvgLastInc    = C_volAvg
    C_minMaxAvgLastInc = C_minMaxAvg

    F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 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 + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc)
    elseif(deformation_BC%myType=='fdot') then                                                       ! F_aimDot is prescribed
      F_aimDot = &
      F_aimDot + deformation_BC%maskFloat * deformation_BC%values
    elseif (deformation_BC%myType=='f') then                                                         ! aim at end of load case is prescribed
      F_aimDot = &
      F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime
    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_lastInc = reshape(F,[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
  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])
  call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)

end subroutine grid_mech_spectral_basic_forward


!--------------------------------------------------------------------------------------------------
!> @brief Age
!--------------------------------------------------------------------------------------------------
subroutine grid_mech_spectral_basic_updateCoords

  PetscErrorCode :: ierr
  PetscScalar, dimension(:,:,:,:), pointer :: F

  call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
  call utilities_updateCoords(F)
  call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)

end subroutine grid_mech_spectral_basic_updateCoords


!--------------------------------------------------------------------------------------------------
!> @brief Write current solver and constitutive data for restart to file
!--------------------------------------------------------------------------------------------------
subroutine grid_mech_spectral_basic_restartWrite

  PetscErrorCode :: ierr
  integer(HID_T) :: fileHandle, groupHandle
  PetscScalar, dimension(:,:,:,:), pointer :: F
  character(len=pStringLen) :: fileName

  call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)

  write(6,'(a)') ' writing solver data required for restart to file'; flush(6)

  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,C_volAvg,       'C_volAvg')
  call HDF5_write(groupHandle,C_volAvgLastInc,'C_volAvgLastInc')
  call HDF5_write(groupHandle,C_minMaxAvg,    'C_minMaxAvg')

  call HDF5_closeGroup(groupHandle)
  call HDF5_closeFile(fileHandle)

  if (num%update_gamma) call utilities_saveReferenceStiffness

  call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)

end subroutine grid_mech_spectral_basic_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) :: &
    divTol, &
    BCTol

  divTol = max(maxval(abs(P_av))*err_div_tolRel   ,err_div_tolAbs)
  BCTol  = max(maxval(abs(P_av))*err_stress_tolRel,err_stress_tolAbs)

  if ((totalIter >= itmin .and. &
                            all([ err_div/divTol, &
                                  err_BC /BCTol       ] < 1.0_pReal)) &
              .or.    terminallyIll) then
    reason = 1
  elseif (totalIter >= itmax) then
    reason = -1
  else
    reason = 0
  endif

!--------------------------------------------------------------------------------------------------
! report
  write(6,'(1/,a)') ' ... reporting .............................................................'
  write(6,'(1/,a,f12.2,a,es8.2,a,es9.2,a)') ' error divergence = ', &
          err_div/divTol,  ' (',err_div,' / m, tol = ',divTol,')'
  write(6,'(a,f12.2,a,es8.2,a,es9.2,a)')    ' error stress BC  = ', &
          err_BC/BCTol,    ' (',err_BC, ' Pa,  tol = ',BCTol,')'
  write(6,'(/,a)') ' ==========================================================================='
  flush(6)

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
    write(6,'(1x,a,3(a,i0))') trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter, '≤', itmax
    if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
      write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
              ' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
    write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
              ' deformation gradient aim       =', transpose(F_aim)
    flush(6)
  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 - params%stress_BC)
  F_aim = F_aim - deltaF_aim
  err_BC = maxval(abs(params%stress_mask * (P_av - params%stress_BC)))                              ! mask = 0.0 when no stress bc

!--------------------------------------------------------------------------------------------------
! 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