DAMASK_EICMD/src/grid_mech_spectral_basic.f90

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!--------------------------------------------------------------------------------------------------
!> @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
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!> @brief Grid solver for mechanics: Spectral basic
!--------------------------------------------------------------------------------------------------
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module grid_mech_spectral_basic
#include <petsc/finclude/petscsnes.h>
#include <petsc/finclude/petscdmda.h>
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use PETScdmda
use PETScsnes
use prec, only: &
pReal
use math, only: &
math_I3
use spectral_utilities, only: &
tSolutionState, &
tSolutionParams
implicit none
private
character (len=*), parameter, public :: &
GRID_MECH_SPECTRAL_BASIC_LABEL = 'basic'
!--------------------------------------------------------------------------------------------------
! derived types
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type(tSolutionParams), private :: params
!--------------------------------------------------------------------------------------------------
! PETSc data
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DM, private :: da
SNES, private :: snes
Vec, private :: solution_vec
!--------------------------------------------------------------------------------------------------
! common pointwise data
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real(pReal), private, dimension(:,:,:,:,:), allocatable :: F_lastInc, Fdot
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
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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=1024), 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
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
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subroutine grid_mech_spectral_basic_init
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use IO, only: &
IO_intOut, &
IO_error, &
IO_open_jobFile_binary
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRestart
use FEsolving, only: &
restartInc
use numerics, only: &
worldrank, &
worldsize, &
petsc_options
use homogenization, only: &
materialpoint_F0
use DAMASK_interface, only: &
getSolverJobName
use spectral_utilities, only: &
utilities_constitutiveResponse, &
utilities_updateGamma, &
utilities_updateIPcoords, &
wgt
use mesh, only: &
grid, &
grid3
use math, only: &
math_invSym3333
implicit none
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
PetscInt, dimension(worldsize) :: localK
integer :: fileUnit
character(len=1024) :: rankStr
write(6,'(/,a)') ' <<<+- grid_mech_spectral_basic init -+>>>'
write(6,'(/,a)') ' Eisenlohr et al., International Journal of Plasticity 46:3753, 2013'
write(6,'(a)') ' https://doi.org/10.1016/j.ijplas.2012.09.012'
write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:3145, 2015'
write(6,'(a)') ' https://doi.org/10.1016/j.ijplas.2014.02.006'
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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)
CHKERRQ(ierr)
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_options),ierr)
CHKERRQ(ierr)
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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)
allocate (Fdot (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
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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,grid_mech_spectral_basic_formResidual,PETSC_NULL_SNES,ierr)! residual vector of same shape as solution vector
CHKERRQ(ierr)
call SNESsetConvergenceTest(snes,grid_mech_spectral_basic_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
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call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! get the data out of PETSc to work with
restart: if (restartInc > 0) then
if (iand(debug_level(debug_spectral),debug_spectralRestart) /= 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') &
'reading values of increment ', restartInc, ' from file'
flush(6)
endif
fileUnit = IO_open_jobFile_binary('F_aimDot')
read(fileUnit) F_aimDot; close(fileUnit)
write(rankStr,'(a1,i0)')'_',worldrank
fileUnit = IO_open_jobFile_binary('F'//trim(rankStr))
read(fileUnit) F; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_lastInc'//trim(rankStr))
read(fileUnit) F_lastInc; close (fileUnit)
F_aim = reshape(sum(sum(sum(F,dim=4),dim=3),dim=2) * wgt, [3,3]) ! average of F
call MPI_Allreduce(MPI_IN_PLACE,F_aim,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
if(ierr /=0) call IO_error(894, ext_msg='F_aim')
F_aim_lastInc = sum(sum(sum(F_lastInc,dim=5),dim=4),dim=3) * wgt ! average of F_lastInc
call MPI_Allreduce(MPI_IN_PLACE,F_aim_lastInc,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
if(ierr /=0) call IO_error(894, ext_msg='F_aim_lastInc')
elseif (restartInc == 0) then restart
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 restart
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call Utilities_updateIPcoords(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
math_I3) ! no rotation of boundary condition
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! write data back to PETSc
! QUESTION: why not writing back right after reading (l.189)?
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restartRead: if (restartInc > 0) then
if (iand(debug_level(debug_spectral),debug_spectralRestart) /= 0) &
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') &
'reading more values of increment ', restartInc, ' from file'
flush(6)
fileUnit = IO_open_jobFile_binary('C_volAvg')
read(fileUnit) C_volAvg; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_volAvgLastInv')
read(fileUnit) C_volAvgLastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_ref')
read(fileUnit) C_minMaxAvg; close(fileUnit)
endif restartRead
call Utilities_updateGamma(C_minMaxAvg,.true.)
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end subroutine grid_mech_spectral_basic_init
!--------------------------------------------------------------------------------------------------
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!> @brief solution for the Basic scheme with internal iterations
!--------------------------------------------------------------------------------------------------
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function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)
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use numerics, only: &
update_gamma
use spectral_utilities, only: &
tBoundaryCondition, &
utilities_maskedCompliance, &
utilities_updateGamma
use FEsolving, only: &
restartWrite, &
terminallyIll
implicit none
!--------------------------------------------------------------------------------------------------
! input data for solution
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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
real(pReal), dimension(3,3), intent(in) :: rotation_BC
type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
! PETSc Data
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PetscErrorCode :: ierr
SNESConvergedReason :: reason
incInfo = incInfoIn
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
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S = Utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
if (update_gamma) call Utilities_updateGamma(C_minMaxAvg,restartWrite)
!--------------------------------------------------------------------------------------------------
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! set module wide available data
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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
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call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! check convergence
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call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
solution%converged = reason > 0
solution%iterationsNeeded = totalIter
solution%termIll = terminallyIll
terminallyIll = .false.
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end function grid_mech_spectral_basic_solution
!--------------------------------------------------------------------------------------------------
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!> @brief forms the basic residual vector
!--------------------------------------------------------------------------------------------------
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subroutine grid_mech_spectral_basic_formResidual(in, F, &
residuum, dummy, ierr)
use numerics, only: &
itmax, &
itmin
use mesh, only: &
grid, &
grid3
use math, only: &
math_rotate_backward33, &
math_mul3333xx33
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRotation
use spectral_utilities, only: &
tensorField_real, &
utilities_FFTtensorForward, &
utilities_fourierGammaConvolution, &
utilities_FFTtensorBackward, &
utilities_constitutiveResponse, &
utilities_divergenceRMS
use IO, only: &
IO_intOut
use FEsolving, only: &
terminallyIll
implicit none
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
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newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1
write(6,'(1x,a,3(a,'//IO_intOut(itmax)//'))') &
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(math_rotate_backward33(F_aim,params%rotation_BC))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
endif newIteration
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
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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
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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
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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(math_rotate_backward33(deltaF_aim,params%rotation_BC)) ! convolution of Gamma and tensorField_fourier, with arg
call utilities_FFTtensorBackward ! FFT backward of global tensorField_fourier
!--------------------------------------------------------------------------------------------------
! constructing residual
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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
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end subroutine grid_mech_spectral_basic_formResidual
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
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subroutine grid_mech_spectral_basic_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr)
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use numerics, only: &
itmax, &
itmin, &
err_div_tolRel, &
err_div_tolAbs, &
err_stress_tolRel, &
err_stress_tolAbs
use FEsolving, only: &
terminallyIll
implicit none
SNES :: snes_local
PetscInt :: PETScIter
PetscReal :: &
xnorm, & ! not used
snorm, & ! not used
fnorm ! not used
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)
converged: if ((totalIter >= itmin .and. &
all([ err_div/divTol, &
err_BC /BCTol ] < 1.0_pReal)) &
.or. terminallyIll) then
reason = 1
elseif (totalIter >= itmax) then converged
reason = -1
else converged
reason = 0
endif converged
!--------------------------------------------------------------------------------------------------
! report
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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)
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end subroutine grid_mech_spectral_basic_converged
!--------------------------------------------------------------------------------------------------
!> @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
!--------------------------------------------------------------------------------------------------
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subroutine grid_mech_spectral_basic_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC)
use math, only: &
math_mul33x33 ,&
math_rotate_backward33
use numerics, only: &
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worldrank
use homogenization, only: &
materialpoint_F0
use mesh, only: &
grid, &
grid3
use CPFEM2, only: &
CPFEM_age
use spectral_utilities, only: &
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utilities_calculateRate, &
utilities_forwardField, &
utilities_updateIPcoords, &
tBoundaryCondition, &
cutBack
use IO, only: &
IO_open_jobFile_binary
use FEsolving, only: &
restartWrite
implicit none
logical, intent(in) :: &
guess
real(pReal), intent(in) :: &
timeinc_old, &
timeinc, &
loadCaseTime !< remaining time of current load case
type(tBoundaryCondition), intent(in) :: &
stress_BC, &
deformation_BC
real(pReal), dimension(3,3), intent(in) :: &
rotation_BC
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PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: F
integer :: fileUnit
character(len=32) :: rankStr
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
if (cutBack) then
C_volAvg = C_volAvgLastInc ! QUESTION: where is this required?
C_minMaxAvg = C_minMaxAvgLastInc ! QUESTION: where is this required?
else
!--------------------------------------------------------------------------------------------------
! restart information for spectral solver
if (restartWrite) then ! QUESTION: where is this logical properly set?
write(6,'(/,a)') ' writing converged results for restart'
flush(6)
if (worldrank == 0) then
fileUnit = IO_open_jobFile_binary('C_volAvg','w')
write(fileUnit) C_volAvg; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_volAvgLastInv','w')
write(fileUnit) C_volAvgLastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aimDot','w')
write(fileUnit) F_aimDot; close(fileUnit)
endif
write(rankStr,'(a1,i0)')'_',worldrank
fileUnit = IO_open_jobFile_binary('F'//trim(rankStr),'w')
write(fileUnit) F; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_lastInc'//trim(rankStr),'w')
write(fileUnit) F_lastInc; close (fileUnit)
endif
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call CPFEM_age ! age state and kinematics
call utilities_updateIPcoords(F)
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 * math_mul33x33(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, &
math_rotate_backward33(F_aimDot,rotation_BC))
F_lastInc = reshape(F, [3,3,grid(1),grid(2),grid3]) ! winding F forward
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
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
math_rotate_backward33(F_aim,rotation_BC)),[9,grid(1),grid(2),grid3])
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
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end subroutine grid_mech_spectral_basic_forward
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end module grid_mech_spectral_basic