DAMASK_EICMD/trunk/crystallite.f90

1060 lines
57 KiB
Fortran

!***************************************
!* Module: CRYSTALLITE *
!***************************************
!* contains: *
!* - _init *
!* - materialpoint_stressAndItsTangent *
!* - _partitionDeformation *
!* - _updateState *
!* - _stressAndItsTangent *
!* - _postResults *
!***************************************
MODULE crystallite
use prec, only: pReal, pInt
implicit none
!
! ****************************************************************
! *** General variables for the crystallite calculation ***
! ****************************************************************
integer(pInt), parameter :: crystallite_Nresults = 5_pInt ! phaseID, volume, Euler angles
real(pReal), dimension (:,:,:), allocatable :: crystallite_dt, & ! requested time increment of each grain
crystallite_subdt, & ! substepped time increment of each grain
crystallite_subFrac, & ! already calculated fraction of increment
crystallite_subStep, & ! size of next integration step
crystallite_Temperature ! Temp of each grain
real(pReal), dimension (:,:,:,:), allocatable :: crystallite_Tstar_v, & ! current 2nd Piola-Kirchhoff stress vector (end of converged time step)
crystallite_Tstar0_v, & ! 2nd Piola-Kirchhoff stress vector at start of FE inc
crystallite_partionedTstar0_v, & ! 2nd Piola-Kirchhoff stress vector at start of homog inc
crystallite_subTstar0_v ! 2nd Piola-Kirchhoff stress vector at start of crystallite inc
real(pReal), dimension (:,:,:,:,:), allocatable :: crystallite_Fe, & ! current "elastic" def grad (end of converged time step)
crystallite_Fp, & ! current plastic def grad (end of converged time step)
crystallite_Fp0, & ! plastic def grad at start of FE inc
crystallite_partionedFp0,& ! plastic def grad at start of homog inc
crystallite_subFp0,& ! plastic def grad at start of crystallite inc
crystallite_F0, & ! def grad at start of FE inc
crystallite_partionedF, & ! def grad to be reached at end of homog inc
crystallite_partionedF0, & ! def grad at start of homog inc
crystallite_subF, & ! def grad to be reached at end of crystallite inc
crystallite_subF0, & ! def grad at start of crystallite inc
crystallite_Lp, & ! current plastic velocitiy grad (end of converged time step)
crystallite_Lp0, & ! plastic velocitiy grad at start of FE inc
crystallite_partionedLp0,& ! plastic velocity grad at start of homog inc
crystallite_subLp0,& ! plastic velocity grad at start of crystallite inc
crystallite_P ! 1st Piola-Kirchhoff stress per grain
real(pReal), dimension (:,:,:,:,:,:,:), allocatable :: crystallite_dPdF, & ! individual dPdF per grain
crystallite_fallbackdPdF ! dPdF fallback for non-converged grains (elastic prediction)
logical, dimension (:,:,:), allocatable :: crystallite_localConstitution, & ! indicates this grain to have purely local constitutive law
crystallite_requested, & ! flag to request crystallite calculation
crystallite_onTrack, & ! flag to indicate ongoing calculation
crystallite_converged ! convergence flag
CONTAINS
!********************************************************************
! allocate and initialize per grain variables
!********************************************************************
subroutine crystallite_init()
!*** variables and functions from other modules ***!
use prec, only: pInt, &
pReal
use debug, only: debug_info, &
debug_reset
use math, only: math_I3, &
math_EulerToR
use FEsolving, only: FEsolving_execElem, &
FEsolving_execIP
use mesh, only: mesh_element, &
mesh_NcpElems, &
mesh_maxNips
use material, only: homogenization_Ngrains, &
homogenization_maxNgrains, &
material_EulerAngles, &
material_phase, &
phase_localConstitution
implicit none
!*** input variables ***!
!*** output variables ***!
!*** local variables ***!
integer(pInt) g, & ! grain number
i, & ! integration point number
e, & ! element number
gMax, & ! maximum number of grains
iMax, & ! maximum number of integration points
eMax, & ! maximum number of elements
myNgrains
!*** global variables ***!
! crystallite_Fe
! crystallite_Fp
! crystallite_Lp
! crystallite_F0
! crystallite_Fp0
! crystallite_Lp0
! crystallite_partionedF
! crystallite_partionedF0
! crystallite_partionedFp0
! crystallite_partionedLp0
! crystallite_subF
! crystallite_subF0
! crystallite_subFp0
! crystallite_subLp0
! crystallite_P
! crystallite_Tstar_v
! crystallite_Tstar0_v
! crystallite_partionedTstar0_v
! crystallite_subTstar0_v
! crystallite_dPdF
! crystallite_fallbackdPdF
! crystallite_dt
! crystallite_subdt
! crystallite_subFrac
! crystallite_subStep
! crystallite_Temperature
! crystallite_localConstitution
! crystallite_requested
! crystallite_onTrack
! crystallite_converged
!*** global functions or subroutines ***!
! crystallite_stressAndItsTangent
gMax = homogenization_maxNgrains
iMax = mesh_maxNips
eMax = mesh_NcpElems
allocate(crystallite_Fe(3,3,gMax,iMax,eMax)); crystallite_Fe = 0.0_pReal
allocate(crystallite_Fp(3,3,gMax,iMax,eMax)); crystallite_Fp = 0.0_pReal
allocate(crystallite_Lp(3,3,gMax,iMax,eMax)); crystallite_Lp = 0.0_pReal
allocate(crystallite_F0(3,3,gMax,iMax,eMax)); crystallite_F0 = 0.0_pReal
allocate(crystallite_Fp0(3,3,gMax,iMax,eMax)); crystallite_Fp0 = 0.0_pReal
allocate(crystallite_Lp0(3,3,gMax,iMax,eMax)); crystallite_Lp0 = 0.0_pReal
allocate(crystallite_partionedF(3,3,gMax,iMax,eMax)); crystallite_partionedF = 0.0_pReal
allocate(crystallite_partionedF0(3,3,gMax,iMax,eMax)); crystallite_partionedF0 = 0.0_pReal
allocate(crystallite_partionedFp0(3,3,gMax,iMax,eMax)); crystallite_partionedFp0 = 0.0_pReal
allocate(crystallite_partionedLp0(3,3,gMax,iMax,eMax)); crystallite_partionedLp0 = 0.0_pReal
allocate(crystallite_subF(3,3,gMax,iMax,eMax)); crystallite_subF = 0.0_pReal
allocate(crystallite_subF0(3,3,gMax,iMax,eMax)); crystallite_subF0 = 0.0_pReal
allocate(crystallite_subFp0(3,3,gMax,iMax,eMax)); crystallite_subFp0 = 0.0_pReal
allocate(crystallite_subLp0(3,3,gMax,iMax,eMax)); crystallite_subLp0 = 0.0_pReal
allocate(crystallite_P(3,3,gMax,iMax,eMax)); crystallite_P = 0.0_pReal
allocate(crystallite_Tstar_v(6,gMax,iMax,eMax)); crystallite_Tstar_v = 0.0_pReal
allocate(crystallite_Tstar0_v(6,gMax,iMax,eMax)); crystallite_Tstar0_v = 0.0_pReal
allocate(crystallite_partionedTstar0_v(6,gMax,iMax,eMax)); crystallite_partionedTstar0_v = 0.0_pReal
allocate(crystallite_subTstar0_v(6,gMax,iMax,eMax)); crystallite_subTstar0_v = 0.0_pReal
allocate(crystallite_dPdF(3,3,3,3,gMax,iMax,eMax)); crystallite_dPdF = 0.0_pReal
allocate(crystallite_fallbackdPdF(3,3,3,3,gMax,iMax,eMax)); crystallite_fallbackdPdF = 0.0_pReal
allocate(crystallite_dt(gMax,iMax,eMax)); crystallite_dt = 0.0_pReal
allocate(crystallite_subdt(gMax,iMax,eMax)); crystallite_subdt = 0.0_pReal
allocate(crystallite_subFrac(gMax,iMax,eMax)); crystallite_subFrac = 0.0_pReal
allocate(crystallite_subStep(gMax,iMax,eMax)); crystallite_subStep = 0.0_pReal
allocate(crystallite_Temperature(gMax,iMax,eMax)); crystallite_Temperature = 0.0_pReal
allocate(crystallite_localConstitution(gMax,iMax,eMax));
allocate(crystallite_requested(gMax,iMax,eMax)); crystallite_requested = .false.
allocate(crystallite_onTrack(gMax,iMax,eMax)); crystallite_onTrack = .false.
allocate(crystallite_converged(gMax,iMax,eMax)); crystallite_converged = .true.
!$OMP PARALLEL DO
do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over all cp elements
myNgrains = homogenization_Ngrains(mesh_element(3,e))
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element
do g = 1,myNgrains
crystallite_Fp0(:,:,g,i,e) = math_EulerToR(material_EulerAngles(:,g,i,e)) ! plastic def gradient reflects init orientation
crystallite_F0(:,:,g,i,e) = math_I3
crystallite_partionedFp0(:,:,g,i,e) = crystallite_Fp0(:,:,g,i,e)
crystallite_partionedF0(:,:,g,i,e) = crystallite_F0(:,:,g,i,e)
crystallite_partionedF(:,:,g,i,e) = crystallite_F0(:,:,g,i,e)
crystallite_requested(g,i,e) = .true.
crystallite_localConstitution(g,i,e) = phase_localConstitution(material_phase(g,i,e))
enddo
enddo
enddo
!$OMPEND PARALLEL DO
call crystallite_stressAndItsTangent(.true.) ! request elastic answers
crystallite_fallbackdPdF = crystallite_dPdF ! use initial elastic stiffness as fallback
! *** Output to MARC output file ***
!$OMP CRITICAL (write2out)
write(6,*)
write(6,*) '<<<+- crystallite init -+>>>'
write(6,*)
write(6,'(a32,x,7(i5,x))') 'crystallite_Nresults: ', crystallite_Nresults
write(6,'(a32,x,7(i5,x))') 'crystallite_Fe: ', shape(crystallite_Fe)
write(6,'(a32,x,7(i5,x))') 'crystallite_Fp: ', shape(crystallite_Fp)
write(6,'(a32,x,7(i5,x))') 'crystallite_Lp: ', shape(crystallite_Lp)
write(6,'(a32,x,7(i5,x))') 'crystallite_F0: ', shape(crystallite_F0)
write(6,'(a32,x,7(i5,x))') 'crystallite_Fp0: ', shape(crystallite_Fp0)
write(6,'(a32,x,7(i5,x))') 'crystallite_Lp0: ', shape(crystallite_Lp0)
write(6,'(a32,x,7(i5,x))') 'crystallite_partionedF: ', shape(crystallite_partionedF)
write(6,'(a32,x,7(i5,x))') 'crystallite_partionedF0: ', shape(crystallite_partionedF0)
write(6,'(a32,x,7(i5,x))') 'crystallite_partionedFp0: ', shape(crystallite_partionedFp0)
write(6,'(a32,x,7(i5,x))') 'crystallite_partionedLp0: ', shape(crystallite_partionedLp0)
write(6,'(a32,x,7(i5,x))') 'crystallite_subF: ', shape(crystallite_subF)
write(6,'(a32,x,7(i5,x))') 'crystallite_subF0: ', shape(crystallite_subF0)
write(6,'(a32,x,7(i5,x))') 'crystallite_subFp0: ', shape(crystallite_subFp0)
write(6,'(a32,x,7(i5,x))') 'crystallite_subLp0: ', shape(crystallite_subLp0)
write(6,'(a32,x,7(i5,x))') 'crystallite_P: ', shape(crystallite_P)
write(6,'(a32,x,7(i5,x))') 'crystallite_Tstar_v: ', shape(crystallite_Tstar_v)
write(6,'(a32,x,7(i5,x))') 'crystallite_Tstar0_v: ', shape(crystallite_Tstar0_v)
write(6,'(a32,x,7(i5,x))') 'crystallite_partionedTstar0_v: ', shape(crystallite_partionedTstar0_v)
write(6,'(a32,x,7(i5,x))') 'crystallite_subTstar0_v: ', shape(crystallite_subTstar0_v)
write(6,'(a32,x,7(i5,x))') 'crystallite_dPdF: ', shape(crystallite_dPdF)
write(6,'(a32,x,7(i5,x))') 'crystallite_fallbackdPdF: ', shape(crystallite_fallbackdPdF)
write(6,'(a32,x,7(i5,x))') 'crystallite_dt: ', shape(crystallite_dt)
write(6,'(a32,x,7(i5,x))') 'crystallite_subdt: ', shape(crystallite_subdt)
write(6,'(a32,x,7(i5,x))') 'crystallite_subFrac: ', shape(crystallite_subFrac)
write(6,'(a32,x,7(i5,x))') 'crystallite_subStep: ', shape(crystallite_subStep)
write(6,'(a32,x,7(i5,x))') 'crystallite_Temperature: ', shape(crystallite_Temperature)
write(6,'(a32,x,7(i5,x))') 'crystallite_localConstitution: ', shape(crystallite_localConstitution)
write(6,'(a32,x,7(i5,x))') 'crystallite_requested: ', shape(crystallite_requested)
write(6,'(a32,x,7(i5,x))') 'crystallite_onTrack: ', shape(crystallite_onTrack)
write(6,'(a32,x,7(i5,x))') 'crystallite_converged: ', shape(crystallite_converged)
write(6,*)
write(6,*) 'Number of non-local grains: ',count(.not. crystallite_localConstitution)
call flush(6)
!$OMPEND CRITICAL (write2out)
call debug_info()
call debug_reset()
return
endsubroutine
!********************************************************************
! calculate stress (P) and tangent (dPdF) for crystallites
!********************************************************************
subroutine crystallite_stressAndItsTangent(updateJaco)
!*** variables and functions from other modules ***!
use prec, only: pInt, &
pReal
use numerics, only: subStepMin, &
pert_Fg, &
nState, &
nCryst
use debug, only: debugger, &
debug_CrystalliteLoopDistribution, &
debug_StateLoopDistribution, &
debug_StiffnessStateLoopDistribution
use IO, only: IO_warning
use math, only: math_inv3x3, &
math_mul33x33, &
math_mul66x6, &
math_Mandel6to33, &
math_Mandel33to6, &
math_I3
use FEsolving, only: FEsolving_execElem, &
FEsolving_execIP, &
theInc
use mesh, only: mesh_element
use material, only: homogenization_Ngrains
use constitutive, only: constitutive_maxSizeState, &
constitutive_sizeState, &
constitutive_state, &
constitutive_subState0, &
constitutive_partionedState0, &
constitutive_homogenizedC
implicit none
!*** input variables ***!
logical, intent(in) :: updateJaco ! flag indicating wehther we want to update the Jacobian (stiffness) or not
!*** output variables ***!
!*** local variables ***!
real(pReal), dimension(3,3) :: invFp, & ! inverse of the plastic deformation gradient
Fe_guess, & ! guess for elastic deformation gradient
Tstar, & ! 2nd Piola-Kirchhoff stress tensor
myF, & ! local copy of the deformation gradient
myFp, & ! local copy of the plastic deformation gradient
myFe, & ! local copy of the elastic deformation gradient
myLp, & ! local copy of the plastic velocity gradient
myP ! local copy of the 1st Piola-Kirchhoff stress tensor
real(pReal), dimension(6) :: myTstar_v ! local copy of the 2nd Piola-Kirchhoff stress vector
real(pReal), dimension(constitutive_maxSizeState) :: myState ! local copy of the state
integer(pInt) NiterationCrystallite, & ! number of iterations in crystallite loop
NiterationState ! number of iterations in state loop
integer(pInt) e, & ! element index
i, & ! integration point index
g, & ! grain index
k, &
l, &
myNgrains, &
mySizeState
logical onTrack, & ! flag indicating wether we are still on track
converged ! flag indicating if iteration converged
!*** global variables ***!
! crystallite_Fe
! crystallite_Fp
! crystallite_Lp
! crystallite_partionedF
! crystallite_partionedF0
! crystallite_partionedFp0
! crystallite_partionedLp0
! crystallite_subF
! crystallite_subF0
! crystallite_subFp0
! crystallite_subLp0
! crystallite_P
! crystallite_Tstar_v
! crystallite_Tstar0_v
! crystallite_partionedTstar0_v
! crystallite_subTstar0_v
! crystallite_dPdF
! crystallite_fallbackdPdF
! crystallite_dt
! crystallite_subdt
! crystallite_subFrac
! crystallite_subStep
! crystallite_Temperature
! crystallite_localConstitution
! crystallite_requested
! crystallite_onTrack
! crystallite_converged
!*** global functions or subroutines ***!
! crystallite_integrateStress
! crystallite_updateState
! ------ initialize to starting condition ------
write (6,*)
write (6,*) 'Crystallite request from Materialpoint'
write (6,'(a,/,3(3(f12.7,x)/))') 'crystallite_partionedF0 of 1 1 1',crystallite_partionedF0(1:3,:,1,1,1)
write (6,'(a,/,3(3(f12.7,x)/))') 'crystallite_partionedFp0 of 1 1 1',crystallite_partionedFp0(1:3,:,1,1,1)
write (6,'(a,/,3(3(f12.7,x)/))') 'crystallite_partionedF of 1 1 1',crystallite_partionedF(1:3,:,1,1,1)
write (6,'(a,/,3(3(f12.7,x)/))') 'crystallite_partionedLp0 of 1 1 1',crystallite_partionedLp0(1:3,:,1,1,1)
!$OMP PARALLEL DO
do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed
myNgrains = homogenization_Ngrains(mesh_element(3,e))
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed
do g = 1,myNgrains
if (crystallite_requested(g,i,e)) then ! initialize restoration point of ...
constitutive_subState0(g,i,e)%p = constitutive_partionedState0(g,i,e)%p ! ...microstructure
crystallite_subFp0(:,:,g,i,e) = crystallite_partionedFp0(:,:,g,i,e) ! ...plastic def grad
crystallite_subLp0(:,:,g,i,e) = crystallite_partionedLp0(:,:,g,i,e) ! ...plastic velocity grad
crystallite_subF0(:,:,g,i,e) = crystallite_partionedF0(:,:,g,i,e) ! ...def grad
crystallite_subTstar0_v(:,g,i,e) = crystallite_partionedTstar0_v(:,g,i,e) ! ...2nd PK stress
crystallite_subFrac(g,i,e) = 0.0_pReal
crystallite_subStep(g,i,e) = 2.0_pReal
crystallite_onTrack(g,i,e) = .true.
crystallite_converged(g,i,e) = .false. ! pretend failed step of twice the required size
endif
enddo
enddo
enddo
!$OMPEND PARALLEL DO
! --+>> crystallite loop <<+--
NiterationCrystallite = 0_pInt
do while (any(crystallite_subStep(:,:,FEsolving_execELem(1):FEsolving_execElem(2)) > subStepMin)) ! cutback loop for crystallites
NiterationCrystallite = NiterationCrystallite + 1
if (any(.not. crystallite_converged(:,:,FEsolving_execELem(1):FEsolving_execElem(2)) .and. & ! any non-converged grain
.not. crystallite_localConstitution(:,:,FEsolving_execELem(1):FEsolving_execElem(2))) ) & ! has non-local constitution?
crystallite_converged(:,:,FEsolving_execELem(1):FEsolving_execElem(2)) = &
crystallite_converged(:,:,FEsolving_execELem(1):FEsolving_execElem(2)) .and. &
crystallite_localConstitution(:,:,FEsolving_execELem(1):FEsolving_execElem(2)) ! reset non-local grains' convergence status
!$OMP PARALLEL DO
do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed
myNgrains = homogenization_Ngrains(mesh_element(3,e))
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed
do g = 1,myNgrains
if (crystallite_converged(g,i,e)) then
crystallite_subFrac(g,i,e) = crystallite_subFrac(g,i,e) + crystallite_subStep(g,i,e)
crystallite_subStep(g,i,e) = min(1.0_pReal-crystallite_subFrac(g,i,e), 2.0_pReal * crystallite_subStep(g,i,e))
if (crystallite_subStep(g,i,e) > subStepMin) then
crystallite_subF0(:,:,g,i,e) = crystallite_subF(:,:,g,i,e) ! wind forward...
crystallite_subFp0(:,:,g,i,e) = crystallite_Fp(:,:,g,i,e) ! ...plastic def grad
crystallite_subLp0(:,:,g,i,e) = crystallite_Lp(:,:,g,i,e) ! ...plastic velocity gradient
constitutive_subState0(g,i,e)%p = constitutive_state(g,i,e)%p ! ...microstructure
crystallite_subTstar0_v(:,g,i,e) = crystallite_Tstar_v(:,g,i,e) ! ...2nd PK stress
endif
if (debugger) then
!$OMP CRITICAL (write2out)
write(6,'(a21,f6.4,a28,f6.4,a35)') 'winding forward from ', &
crystallite_subFrac(g,i,e)-crystallite_subStep(g,i,e),' to new crystallite_subfrac ', &
crystallite_subFrac(g,i,e),' in crystallite_stressAndItsTangent'
write(6,*)
!$OMPEND CRITICAL (write2out)
endif
else
crystallite_subStep(g,i,e) = 0.5_pReal * crystallite_subStep(g,i,e) ! cut step in half and restore...
crystallite_Fp(:,:,g,i,e) = crystallite_subFp0(:,:,g,i,e) ! ...plastic def grad
crystallite_Lp(:,:,g,i,e) = crystallite_subLp0(:,:,g,i,e) ! ...plastic velocity grad
constitutive_state(g,i,e)%p = constitutive_subState0(g,i,e)%p ! ...microstructure
crystallite_Tstar_v(:,g,i,e) = crystallite_subTstar0_v(:,g,i,e) ! ...2nd PK stress
if (debugger) then
!$OMP CRITICAL (write2out)
write(6,'(a78,f6.4)') 'cutback step in crystallite_stressAndItsTangent with new crystallite_subStep: ',&
crystallite_subStep(g,i,e)
write(6,*)
!$OMPEND CRITICAL (write2out)
endif
endif
crystallite_onTrack(g,i,e) = crystallite_subStep(g,i,e) > subStepMin ! still on track or already done (beyond repair)
if (crystallite_onTrack(g,i,e)) then ! specify task (according to substep)
crystallite_subF(:,:,g,i,e) = crystallite_subF0(:,:,g,i,e) + &
crystallite_subStep(g,i,e) * &
(crystallite_partionedF(:,:,g,i,e) - crystallite_partionedF0(:,:,g,i,e))
crystallite_subdt(g,i,e) = crystallite_subStep(g,i,e) * crystallite_dt(g,i,e)
if (debugger) then
!$OMP CRITICAL (write2out)
write(6,'(a36,e8.3)') 'current timestep crystallite_subdt: ',crystallite_subdt(g,i,e)
write(6,*)
!$OMPEND CRITICAL (write2out)
endif
crystallite_converged(g,i,e) = .false. ! start out non-converged
endif
enddo
enddo
enddo
!$OMPEND PARALLEL DO
! --+>> preguess for state <<+--
!
! incrementing by crystallite_subdt
! based on constitutive_subState0
! results in constitutive_state
if (debugger) write(6,*) 'state integration started'
!$OMP PARALLEL DO
do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed
myNgrains = homogenization_Ngrains(mesh_element(3,e))
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed
do g = 1,myNgrains
if ( crystallite_requested(g,i,e) &
.and. crystallite_onTrack(g,i,e) &
.and. .not. crystallite_converged(g,i,e)) then ! all undone crystallites
crystallite_converged(g,i,e) = crystallite_updateState(g,i,e)
crystallite_converged(g,i,e) = .false. ! force at least one iteration step even if state already converged
endif
enddo
enddo
enddo
!$OMPEND PARALLEL DO
! --+>> state loop <<+--
NiterationState = 0_pInt
do while ( any( crystallite_requested(:,:,FEsolving_execELem(1):FEsolving_execElem(2)) &
.and. crystallite_onTrack(:,:,FEsolving_execELem(1):FEsolving_execElem(2)) &
.and. .not. crystallite_converged(:,:,FEsolving_execELem(1):FEsolving_execElem(2)) ) &
.and. NiterationState < nState) ! convergence loop for crystallite
NiterationState = NiterationState + 1_pInt
! --+>> stress integration <<+--
!
! incrementing by crystallite_subdt
! based on crystallite_subF0,.._subFp0,.._subLp0
! constitutive_state is internally interpolated with .._subState0
! to account for substepping within _integrateStress
! results in crystallite_Fp,.._Lp
!$OMP PARALLEL DO
do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed
myNgrains = homogenization_Ngrains(mesh_element(3,e))
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed
do g = 1,myNgrains
if ( crystallite_requested(g,i,e) &
.and. crystallite_onTrack(g,i,e) &
.and. .not. crystallite_converged(g,i,e) ) & ! all undone crystallites
crystallite_onTrack(g,i,e) = crystallite_integrateStress(g,i,e)
enddo
enddo
enddo
!$OMPEND PARALLEL DO
! --+>> state integration <<+--
!
! incrementing by crystallite_subdt
! based on constitutive_subState0
! results in constitutive_state
!$OMP PARALLEL DO
do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed
myNgrains = homogenization_Ngrains(mesh_element(3,e))
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed
do g = 1,myNgrains
if ( crystallite_requested(g,i,e) &
.and. crystallite_onTrack(g,i,e) &
.and. .not. crystallite_converged(g,i,e)) then ! all undone crystallites
crystallite_converged(g,i,e) = crystallite_updateState(g,i,e)
if (crystallite_converged(g,i,e)) then
!$OMP CRITICAL (distributionState)
debug_StateLoopDistribution(NiterationState) = debug_StateLoopDistribution(NiterationState) + 1
!$OMPEND CRITICAL (distributionState)
!$OMP CRITICAL (distributionCrystallite)
debug_CrystalliteLoopDistribution(NiterationCrystallite) = &
debug_CrystalliteLoopDistribution(NiterationCrystallite) + 1
!$OMPEND CRITICAL (distributionCrystallite)
endif
endif
enddo
enddo
enddo
!$OMPEND PARALLEL DO
enddo ! crystallite convergence loop
if (debugger) write(6,*) 'state integration converged'
enddo ! cutback loop
! ------ check for non-converged crystallites ------
!$OMP PARALLEL DO
do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed
myNgrains = homogenization_Ngrains(mesh_element(3,e))
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed
do g = 1,myNgrains
if (.not. crystallite_converged(g,i,e)) then ! respond fully elastically
call IO_warning(600,e,i,g)
invFp = math_inv3x3(crystallite_partionedFp0(:,:,g,i,e))
Fe_guess = math_mul33x33(crystallite_partionedF(:,:,g,i,e),invFp)
Tstar = math_Mandel6to33( &
math_mul66x6( 0.5_pReal*constitutive_homogenizedC(g,i,e), &
math_Mandel33to6( math_mul33x33(transpose(Fe_guess),Fe_guess) - math_I3 ) &
) &
)
crystallite_P(:,:,g,i,e) = math_mul33x33(Fe_guess,math_mul33x33(Tstar,transpose(invFp)))
endif
enddo
enddo
enddo
!$OMPEND PARALLEL DO
! --+>> stiffness calculation <<+--
if(updateJaco) then ! Jacobian required
if (debugger) write (6,*) 'Stiffness calculation started'
!$OMP PARALLEL DO
do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed
myNgrains = homogenization_Ngrains(mesh_element(3,e))
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed
do g = 1,myNgrains
if (crystallite_converged(g,i,e)) then ! grain converged in above iteration
mySizeState = constitutive_sizeState(g,i,e) ! number of state variables for this grain
myState(1:mySizeState) = constitutive_state(g,i,e)%p ! remember unperturbed, converged state...
myF = crystallite_subF(:,:,g,i,e) ! ... and kinematics
myFp = crystallite_Fp(:,:,g,i,e)
myFe = crystallite_Fe(:,:,g,i,e)
myLp = crystallite_Lp(:,:,g,i,e)
myTstar_v = crystallite_Tstar_v(:,g,i,e)
myP = crystallite_P(:,:,g,i,e)
if (debugger) then
write (6,*) '#############'
write (6,*) 'central solution'
write (6,*) '#############'
write (6,'(a,/,3(3(f12.4,x)/))') ' P of 1 1 1',myP(1:3,:)/1e6
write (6,'(a,/,3(3(f12.8,x)/))') ' Fp of 1 1 1',myFp(1:3,:)
write (6,'(a,/,3(3(f12.8,x)/))') ' Lp of 1 1 1',myLp(1:3,:)
write (6,'(a,/,f12.4)') 'state of 1 1 1',myState/1e6
endif
do k = 1,3 ! perturbation...
do l = 1,3 ! ...components
crystallite_subF(:,:,g,i,e) = myF ! initialize perturbed F to match converged
crystallite_subF(k,l,g,i,e) = crystallite_subF(k,l,g,i,e) + pert_Fg ! perturb single component
if (debugger) then
write (6,*) '============='
write (6,'(i1,x,i1)') k,l
write (6,*) '============='
write (6,'(a,/,3(3(f12.6,x)/))') 'pertF of 1 1 1',crystallite_subF(1:3,:,g,i,e)
endif
onTrack = .true.
converged = .false.
NiterationState = 0_pInt
do while(.not. converged .and. onTrack .and. NiterationState < nState) ! keep cycling until done (potentially non-converged)
NiterationState = NiterationState + 1_pInt
if (debugger) write (6,'(a4,x,i6)') 'loop',NiterationState
onTrack = crystallite_integrateStress(g,i,e) ! stress of perturbed situation (overwrites _P,_Tstar_v,_Fp,_Lp,_Fe)
if (onTrack) converged = crystallite_updateState(g,i,e) ! update state
if (debugger) then
write (6,*) '-------------'
write (6,'(l,x,l)') onTrack,converged
write (6,'(a,/,3(3(f12.4,x)/))') 'pertP of 1 1 1',crystallite_P(1:3,:,g,i,e)/1e6
write (6,'(a,/,3(3(f12.4,x)/))') 'DP of 1 1 1',(crystallite_P(1:3,:,g,i,e)-myP(1:3,:))/1e6
write (6,'(a,/,f12.4)') 'state of 1 1 1',constitutive_state(g,i,e)%p/1e6
write (6,'(a,/,f12.4)') 'Dstate of 1 1 1',(constitutive_state(g,i,e)%p-myState)/1e6
endif
enddo
if (converged) & ! converged state warrants stiffness update
crystallite_dPdF(:,:,k,l,g,i,e) = (crystallite_P(:,:,g,i,e) - myP)/pert_Fg ! tangent dP_ij/dFg_kl
constitutive_state(g,i,e)%p = myState ! restore unperturbed, converged state...
crystallite_Fp(:,:,g,i,e) = myFp ! ... and kinematics
crystallite_Fe(:,:,g,i,e) = myFe
crystallite_Lp(:,:,g,i,e) = myLp
crystallite_Tstar_v(:,g,i,e) = myTstar_v
crystallite_P(:,:,g,i,e) = myP
!$OMP CRITICAL (out)
debug_StiffnessStateLoopDistribution(NiterationState) = &
debug_StiffnessstateLoopDistribution(NiterationState) + 1
!$OMPEND CRITICAL (out)
enddo
enddo
if (debugger) write (6,'(a,/,9(9(f12.4,x)/))') 'dPdF/GPa',crystallite_dPdF(:,:,:,:,1,1,1)/1e9
else ! grain did not converged
crystallite_dPdF(:,:,:,:,g,i,e) = crystallite_fallbackdPdF(:,:,:,:,g,i,e) ! use fallback
endif
enddo
enddo
enddo
!$OMPEND PARALLEL DO
if (debugger) write (6,*) 'Stiffness calculation finished'
endif
endsubroutine
!********************************************************************
! update the internal state of the constitutive law
! and tell whether state has converged
!********************************************************************
function crystallite_updateState(&
g,& ! grain number
i,& ! integration point number
e & ! element number
)
!*** variables and functions from other modules ***!
use prec, only: pReal, &
pInt, &
pLongInt
use numerics, only: rTol_crystalliteState
use constitutive, only: constitutive_dotState, &
constitutive_sizeDotState, &
constitutive_subState0, &
constitutive_state
use debug, only: debugger, &
debug_cumDotStateCalls, &
debug_cumDotStateTicks
!*** input variables ***!
integer(pInt), intent(in):: e, & ! element index
i, & ! integration point index
g ! grain index
!*** output variables ***!
logical crystallite_updateState ! flag indicating if integration suceeded
!*** local variables ***!
real(pReal), dimension(constitutive_sizeDotState(g,i,e)) :: residuum ! residuum from evolution of microstructure
integer(pInt) mySize
integer(pLongInt) tick, &
tock, &
tickrate, &
maxticks
!*** global variables ***!
! crystallite_Tstar_v
! crystallite_subdt
! crystallite_Temperature
mySize = constitutive_sizeDotState(g,i,e)
! calculate the residuum
call system_clock(count=tick,count_rate=tickrate,count_max=maxticks)
residuum = constitutive_state(g,i,e)%p(1:mySize) - constitutive_subState0(g,i,e)%p(1:mySize) - &
crystallite_subdt(g,i,e) * constitutive_dotState(crystallite_Tstar_v(:,g,i,e),crystallite_Temperature(g,i,e),g,i,e)
call system_clock(count=tock,count_rate=tickrate,count_max=maxticks)
debug_cumDotStateCalls = debug_cumDotStateCalls + 1_pInt
debug_cumDotStateTicks = debug_cumDotStateTicks + tock-tick
if (tock < tick) debug_cumDotStateTicks = debug_cumDotStateTicks + maxticks
! if NaN occured then return without changing the state
if (any(residuum/=residuum)) then
crystallite_updateState = .false. ! indicate state update failed
if (debugger) write(6,*) '::: updateState encountered NaN'
return
endif
! update the microstructure
constitutive_state(g,i,e)%p(1:mySize) = constitutive_state(g,i,e)%p(1:mySize) - residuum
! setting flag to true if state is below relative Tolerance, otherwise set it to false
crystallite_updateState = maxval(abs(residuum/constitutive_state(g,i,e)%p(1:mySize)), &
constitutive_state(g,i,e)%p(1:mySize) /= 0.0_pReal) < rTol_crystalliteState
if (debugger) write(6,'(a,/,f12.4)') 'updated state: ', constitutive_state(g,i,e)%p(1)
return
endfunction
!***********************************************************************
!*** calculation of stress (P) with time integration ***
!*** based on a residuum in Lp and intermediate ***
!*** acceleration of the Newton-Raphson correction ***
!***********************************************************************
function crystallite_integrateStress(&
g,& ! grain number
i,& ! integration point number
e) ! element number
!*** variables and functions from other modules ***!
use prec, only: pReal, &
pInt, &
pLongInt
use numerics, only: nStress, &
aTol_crystalliteStress, &
rTol_crystalliteStress, &
iJacoLpresiduum, &
relevantStrain
use debug, only: debugger, &
debug_cumLpCalls, &
debug_cumLpTicks, &
debug_StressLoopDistribution
use constitutive, only: constitutive_microstructure, &
constitutive_homogenizedC, &
constitutive_LpAndItsTangent
use math, only: math_mul33x33, &
math_mul66x6, &
math_mul99x99, &
math_inv3x3, &
math_invert3x3, &
math_invert, &
math_det3x3, &
math_I3, &
math_identity2nd, &
math_Mandel66to3333, &
math_Mandel6to33, &
math_mandel33to6
implicit none
!*** input variables ***!
integer(pInt), intent(in):: e, & ! element index
i, & ! integration point index
g ! grain index
!*** output variables ***!
logical crystallite_integrateStress ! flag indicating if integration suceeded
!*** local variables ***!
real(pReal), dimension(3,3):: Fg_new, & ! deformation gradient at end of timestep
Fp_current, & ! plastic deformation gradient at start of timestep
Fp_new, & ! plastic deformation gradient at end of timestep
Fe_new, & ! elastic deformation gradient at end of timestep
invFp_new, & ! inverse of Fp_new
invFp_current, & ! inverse of Fp_current
Lpguess, & ! current guess for plastic velocity gradient
Lpguess_old, & ! known last good guess for plastic velocity gradient
Lp_constitutive, & ! plastic velocity gradient resulting from constitutive law
residuum, & ! current residuum of plastic velocity gradient
residuum_old, & ! last residuum of plastic velocity gradient
A, &
B, &
BT, &
AB, &
BTA
real(pReal), dimension(6):: Tstar_v ! 2nd Piola-Kirchhoff Stress in Mandel-Notation
real(pReal), dimension(9,9):: dLp_constitutive, & ! partial derivative of plastic velocity gradient calculated by constitutive law
dTdLp, & ! partial derivative of 2nd Piola-Kirchhoff stress
dRdLp, & ! partial derivative of residuum (Jacobian for NEwton-Raphson scheme)
invdRdLp ! inverse of dRdLp
real(pReal), dimension(3,3,3,3):: C ! 4th rank elasticity tensor
real(pReal), dimension(6,6):: C_66 ! simplified 2nd rank elasticity tensor
real(pReal) p_hydro, & ! volumetric part of 2nd Piola-Kirchhoff Stress
det, & ! determinant
leapfrog, & ! acceleration factor for Newton-Raphson scheme
maxleap ! maximum acceleration factor
logical error ! flag indicating an error
integer(pInt) NiterationStress, & ! number of stress integrations
dummy, &
h, &
j, &
k, &
l, &
m, &
n, &
jacoCounter ! counter to check for Jacobian update
integer(pLongInt) tick, &
tock, &
tickrate, &
maxticks
!*** global variables ***!
! crystallite_subF
! crystallite_subFp0
! crystallite_Tstar_v
! crystallite_Lp
! crystallite_subdt
! crystallite_Temperature
if (debugger) write(6,*) '::: integrateStress started'
! be pessimistic
crystallite_integrateStress = .false.
! feed local variables
Fg_new = crystallite_subF(:,:,g,i,e)
Fp_current = crystallite_subFp0(:,:,g,i,e)
Tstar_v = crystallite_Tstar_v(:,g,i,e)
Lpguess_old = crystallite_Lp(:,:,g,i,e) ! consider present Lp good (i.e. worth remembering) ...
Lpguess = crystallite_Lp(:,:,g,i,e) ! ... and take it as first guess
! inversion of Fp_current...
invFp_current = math_inv3x3(Fp_current)
if (all(invFp_current == 0.0_pReal)) then ! ... failed?
if (debugger) write(6,*) '::: integrateStress failed on invFp_current inversion'
return
endif
A = math_mul33x33(transpose(invFp_current), math_mul33x33(transpose(Fg_new),math_mul33x33(Fg_new,invFp_current)))
! update microstructure
call constitutive_microstructure(crystallite_Temperature(g,i,e),g,i,e)
! get elasticity tensor
C_66 = constitutive_homogenizedC(g,i,e)
C = math_Mandel66to3333(C_66)
! start LpLoop with no acceleration
NiterationStress = 0_pInt
leapfrog = 1.0_pReal
maxleap = 1024.0_pReal
jacoCounter = 0_pInt
LpLoop: do
! increase loop counter
NiterationStress = NiterationStress + 1
! too many loops required ?
if (NiterationStress > nStress) then
if (debugger) write(6,*) '::: integrateStress exceeded nStress loopcount'
return
endif
B = math_I3 - crystallite_subdt(g,i,e)*Lpguess
BT = transpose(B)
AB = math_mul33x33(A,B)
BTA = math_mul33x33(BT,A)
! calculate 2nd Piola-Kirchhoff stress tensor
Tstar_v = 0.5_pReal*math_mul66x6(C_66,math_mandel33to6(math_mul33x33(BT,AB)-math_I3))
p_hydro = sum(Tstar_v(1:3))/3.0_pReal
forall(n=1:3) Tstar_v(n) = Tstar_v(n) - p_hydro ! get deviatoric stress tensor
! calculate plastic velocity gradient and its tangent according to constitutive law
call system_clock(count=tick,count_rate=tickrate,count_max=maxticks)
call constitutive_LpAndItsTangent(Lp_constitutive,dLp_constitutive,Tstar_v,crystallite_Temperature(g,i,e),g,i,e)
call system_clock(count=tock,count_rate=tickrate,count_max=maxticks)
debug_cumLpCalls = debug_cumLpCalls + 1_pInt
debug_cumLpTicks = debug_cumLpTicks + tock-tick
if (tock < tick) debug_cumLpTicks = debug_cumLpTicks + maxticks
! update current residuum
residuum = Lpguess - Lp_constitutive
! Check for convergence of loop
if (.not.(any(residuum/=residuum)) .and. & ! exclude any NaN in residuum
( maxval(abs(residuum)) < aTol_crystalliteStress .or. & ! below absolute tolerance .or.
( any(abs(crystallite_subdt(g,i,e)*Lpguess) > relevantStrain) .and. & ! worth checking? .and.
maxval(abs(residuum/Lpguess), abs(crystallite_subdt(g,i,e)*Lpguess) > relevantStrain) < rTol_crystalliteStress & ! below relative tolerance
) &
) &
) &
exit LpLoop
! NaN occured at regular speed?
if (any(residuum/=residuum) .and. leapfrog == 1.0) then
if (debugger) write(6,*) '::: integrateStress encountered NaN at iteration', NiterationStress
return
! something went wrong at accelerated speed?
elseif (leapfrog > 1.0_pReal .and. & ! at fast pace .and.
( sum(residuum*residuum) > sum(residuum_old*residuum_old) .or. & ! worse residuum .or.
sum(residuum*residuum_old) < 0.0_pReal .or. & ! residuum changed sign (overshoot) .or.
any(residuum/=residuum) & ! NaN occured
) &
) then
maxleap = 0.5_pReal * leapfrog ! limit next acceleration
leapfrog = 1.0_pReal ! grinding halt
jacoCounter = 0_pInt ! reset counter for Jacobian update (we want to do an update next time!)
! restore old residuum and Lp
Lpguess = Lpguess_old
residuum = residuum_old
! residuum got better
else
! calculate Jacobian for correction term
if (mod(jacoCounter, iJacoLpresiduum) == 0_pInt) then
dTdLp = 0.0_pReal
forall (h=1:3,j=1:3,k=1:3,l=1:3,m=1:3,n=1:3) &
dTdLp(3*(h-1)+j,3*(k-1)+l) = dTdLp(3*(h-1)+j,3*(k-1)+l) + &
C(h,j,l,n)*AB(k,n)+C(h,j,m,l)*BTA(m,k)
dTdLp = -0.5_pReal*crystallite_subdt(g,i,e)*dTdLp
dRdLp = math_identity2nd(9) - math_mul99x99(dLp_constitutive,dTdLp)
invdRdLp = 0.0_pReal
call math_invert(9,dRdLp,invdRdLp,dummy,error) ! invert dR/dLp --> dLp/dR
if (error) then
if (debugger) write(6,*) '::: integrateStress failed on dR/dLp inversion at iteration', NiterationStress
return
endif
endif
jacoCounter = jacoCounter + 1_pInt ! increase counter for jaco update
! remember current residuum and Lpguess
residuum_old = residuum
Lpguess_old = Lpguess
! accelerate?
if (NiterationStress > 1 .and. leapfrog < maxleap) leapfrog = 2.0_pReal * leapfrog
endif
! leapfrog to updated Lp
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
Lpguess(k,l) = Lpguess(k,l) - leapfrog*invdRdLp(3*(k-1)+l,3*(m-1)+n)*residuum(m,n)
enddo LpLoop
! calculate new plastic and elastic deformation gradient
invFp_new = math_mul33x33(invFp_current,B)
invFp_new = invFp_new/math_det3x3(invFp_new)**(1.0_pReal/3.0_pReal) ! regularize by det
call math_invert3x3(invFp_new,Fp_new,det,error)
if (error) then
if (debugger) write(6,*) '::: integrateStress failed on invFp_new inversion at iteration', NiterationStress
return
endif
Fe_new = math_mul33x33(Fg_new,invFp_new) ! calc resulting Fe
! add volumetric component to 2nd Piola-Kirchhoff stress
forall (n=1:3) Tstar_v(n) = Tstar_v(n) + p_hydro
! calculate 1st Piola-Kirchhoff stress
crystallite_P(:,:,g,i,e) = math_mul33x33(Fe_new,math_mul33x33(math_Mandel6to33(Tstar_v),transpose(invFp_new)))
! store local values in global variables
crystallite_Lp(:,:,g,i,e) = Lpguess
crystallite_Tstar_v(:,g,i,e) = Tstar_v
crystallite_Fp(:,:,g,i,e) = Fp_new
crystallite_Fe(:,:,g,i,e) = Fe_new
! set return flag to true
crystallite_integrateStress = .true.
if (debugger) then
write(6,*) '::: integrateStress converged at iteration', NiterationStress
write(6,*)
write(6,'(a,/,3(3(e15.7,x)/))') 'P of 1 1 1',crystallite_P(:,:,1,1,1)
write(6,'(a,/,3(3(f12.7,x)/))') 'Lp of 1 1 1',crystallite_Lp(:,:,1,1,1)
endif
!$OMP CRITICAL (distributionStress)
debug_StressLoopDistribution(NiterationStress) = debug_StressLoopDistribution(NiterationStress) + 1
!$OMPEND CRITICAL (distributionStress)
return
endfunction
!********************************************************************
! return results of particular grain
!********************************************************************
function crystallite_postResults(&
Tstar_v,& ! stress
Temperature, & ! temperature
dt,& ! time increment
g,& ! grain number
i,& ! integration point number
e & ! element number
)
!*** variables and functions from other modules ***!
use prec, only: pInt, &
pReal
use math, only: math_pDecomposition, &
math_RtoEuler, &
inDeg
use IO, only: IO_warning
use material, only: material_phase, &
material_volume
use constitutive, only: constitutive_sizePostResults, &
constitutive_postResults
implicit none
!*** input variables ***!
integer(pInt), intent(in):: e, & ! element index
i, & ! integration point index
g ! grain index
real(pReal), intent(in):: Temperature, & ! temperature
dt ! time increment
real(pReal), dimension(6), intent(in):: Tstar_v ! 2nd Piola-Kirchhoff stress in Mandel notation
!*** output variables ***!
real(pReal), dimension(crystallite_Nresults + constitutive_sizePostResults(g,i,e)) :: crystallite_postResults
!*** local variables ***!
real(pReal), dimension(3,3) :: U, &
R
logical error
!*** global variables ***!
! crystallite_Nresults
! crystallite_Fe
if (crystallite_Nresults >= 2) then
crystallite_postResults(1) = material_phase(g,i,e)
crystallite_postResults(2) = material_volume(g,i,e)
endif
if (crystallite_Nresults >= 5) then
call math_pDecomposition(crystallite_Fe(:,:,g,i,e),U,R,error) ! polar decomposition of Fe
if (error) then
call IO_warning(650,e,i,g)
crystallite_postResults(3:5) = (/400.0,400.0,400.0/) ! fake orientation
else
crystallite_postResults(3:5) = math_RtoEuler(transpose(R))*inDeg ! orientation
endif
endif
crystallite_postResults(crystallite_Nresults+1:crystallite_Nresults+constitutive_sizePostResults(g,i,e)) = &
constitutive_postResults(Tstar_v,Temperature,dt,g,i,e)
return
endfunction
END MODULE
!##############################################################