2116 lines
116 KiB
Fortran
2116 lines
116 KiB
Fortran
!--------------------------------------------------------------------------------------------------
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!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Christoph Kords, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Chen Zhang, Michigan State University
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!> @brief crystallite state integration functions and reporting of results
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!--------------------------------------------------------------------------------------------------
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module crystallite
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use prec
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use IO
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use config
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use debug
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use numerics
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use rotations
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use math
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use FEsolving
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use material
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use constitutive
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use discretization
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use lattice
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use plastic_nonlocal
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use results
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implicit none
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private
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real(pReal), dimension(:,:,:), allocatable, public :: &
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crystallite_dt !< requested time increment of each grain
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real(pReal), dimension(:,:,:), allocatable :: &
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crystallite_subdt, & !< substepped time increment of each grain
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crystallite_subFrac, & !< already calculated fraction of increment
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crystallite_subStep !< size of next integration step
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type(rotation), dimension(:,:,:), allocatable :: &
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crystallite_orientation !< current orientation
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real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: &
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crystallite_Fe, & !< current "elastic" def grad (end of converged time step)
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crystallite_P !< 1st Piola-Kirchhoff stress per grain
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real(pReal), dimension(:,:,:,:,:), allocatable, public :: &
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crystallite_S, & !< current 2nd Piola-Kirchhoff stress vector (end of converged time step)
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crystallite_S0, & !< 2nd Piola-Kirchhoff stress vector at start of FE inc
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crystallite_partionedS0, & !< 2nd Piola-Kirchhoff stress vector at start of homog inc
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crystallite_Fp, & !< current plastic def grad (end of converged time step)
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crystallite_Fp0, & !< plastic def grad at start of FE inc
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crystallite_partionedFp0,& !< plastic def grad at start of homog inc
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crystallite_Fi, & !< current intermediate def grad (end of converged time step)
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crystallite_Fi0, & !< intermediate def grad at start of FE inc
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crystallite_partionedFi0,& !< intermediate def grad at start of homog inc
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crystallite_F0, & !< def grad at start of FE inc
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crystallite_partionedF, & !< def grad to be reached at end of homog inc
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crystallite_partionedF0, & !< def grad at start of homog inc
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crystallite_Lp, & !< current plastic velocitiy grad (end of converged time step)
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crystallite_Lp0, & !< plastic velocitiy grad at start of FE inc
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crystallite_partionedLp0, & !< plastic velocity grad at start of homog inc
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crystallite_Li, & !< current intermediate velocitiy grad (end of converged time step)
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crystallite_Li0, & !< intermediate velocitiy grad at start of FE inc
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crystallite_partionedLi0 !< intermediate velocity grad at start of homog inc
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real(pReal), dimension(:,:,:,:,:), allocatable :: &
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crystallite_subS0, & !< 2nd Piola-Kirchhoff stress vector at start of crystallite inc
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crystallite_invFp, & !< inverse of current plastic def grad (end of converged time step)
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crystallite_subFp0,& !< plastic def grad at start of crystallite inc
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crystallite_invFi, & !< inverse of current intermediate def grad (end of converged time step)
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crystallite_subFi0,& !< intermediate def grad at start of crystallite inc
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crystallite_subF, & !< def grad to be reached at end of crystallite inc
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crystallite_subF0, & !< def grad at start of crystallite inc
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crystallite_subLp0,& !< plastic velocity grad at start of crystallite inc
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crystallite_subLi0 !< intermediate velocity grad at start of crystallite inc
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real(pReal), dimension(:,:,:,:,:,:,:), allocatable, public :: &
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crystallite_dPdF !< current individual dPdF per grain (end of converged time step)
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logical, dimension(:,:,:), allocatable, public :: &
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crystallite_requested !< used by upper level (homogenization) to request crystallite calculation
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logical, dimension(:,:,:), allocatable :: &
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crystallite_converged, & !< convergence flag
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crystallite_todo, & !< flag to indicate need for further computation
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crystallite_localPlasticity !< indicates this grain to have purely local constitutive law
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type :: tOutput !< new requested output (per phase)
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character(len=pStringLen), allocatable, dimension(:) :: &
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label
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end type tOutput
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type(tOutput), allocatable, dimension(:) :: output_constituent
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type :: tNumerics
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integer :: &
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iJacoLpresiduum, & !< frequency of Jacobian update of residuum in Lp
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nState, & !< state loop limit
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nStress !< stress loop limit
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real(pReal) :: &
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subStepMinCryst, & !< minimum (relative) size of sub-step allowed during cutback
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subStepSizeCryst, & !< size of first substep when cutback
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subStepSizeLp, & !< size of first substep when cutback in Lp calculation
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subStepSizeLi, & !< size of first substep when cutback in Li calculation
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stepIncreaseCryst, & !< increase of next substep size when previous substep converged
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rTol_crystalliteState, & !< relative tolerance in state loop
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rTol_crystalliteStress, & !< relative tolerance in stress loop
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aTol_crystalliteStress !< absolute tolerance in stress loop
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end type tNumerics
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type(tNumerics) :: num ! numerics parameters. Better name?
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procedure(), pointer :: integrateState
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public :: &
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crystallite_init, &
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crystallite_stress, &
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crystallite_stressTangent, &
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crystallite_orientations, &
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crystallite_push33ToRef, &
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crystallite_results
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contains
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!--------------------------------------------------------------------------------------------------
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!> @brief allocates and initialize per grain variables
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!--------------------------------------------------------------------------------------------------
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subroutine crystallite_init
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logical, dimension(discretization_nIP,discretization_nElem) :: devNull
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integer :: &
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c, & !< counter in integration point component loop
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i, & !< counter in integration point loop
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e, & !< counter in element loop
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cMax, & !< maximum number of integration point components
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iMax, & !< maximum number of integration points
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eMax, & !< maximum number of elements
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myNcomponents !< number of components at current IP
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write(6,'(/,a)') ' <<<+- crystallite init -+>>>'
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cMax = homogenization_maxNgrains
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iMax = discretization_nIP
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eMax = discretization_nElem
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allocate(crystallite_S0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_partionedS0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_S(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_subS0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_P(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_F0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_partionedF0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_partionedF(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_subF0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_subF(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_Fp0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_partionedFp0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_subFp0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_Fp(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_invFp(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_Fi0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_partionedFi0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_subFi0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_Fi(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_invFi(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_Fe(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_Lp0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_partionedLp0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_subLp0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_Lp(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_Li0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_partionedLi0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_subLi0(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_Li(3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_dPdF(3,3,3,3,cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_dt(cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_subdt(cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_subFrac(cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_subStep(cMax,iMax,eMax), source=0.0_pReal)
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allocate(crystallite_orientation(cMax,iMax,eMax))
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allocate(crystallite_localPlasticity(cMax,iMax,eMax), source=.true.)
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allocate(crystallite_requested(cMax,iMax,eMax), source=.false.)
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allocate(crystallite_todo(cMax,iMax,eMax), source=.false.)
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allocate(crystallite_converged(cMax,iMax,eMax), source=.true.)
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num%subStepMinCryst = config_numerics%getFloat('substepmincryst', defaultVal=1.0e-3_pReal)
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num%subStepSizeCryst = config_numerics%getFloat('substepsizecryst', defaultVal=0.25_pReal)
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num%stepIncreaseCryst = config_numerics%getFloat('stepincreasecryst', defaultVal=1.5_pReal)
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num%subStepSizeLp = config_numerics%getFloat('substepsizelp', defaultVal=0.5_pReal)
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num%subStepSizeLi = config_numerics%getFloat('substepsizeli', defaultVal=0.5_pReal)
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num%rTol_crystalliteState = config_numerics%getFloat('rtol_crystallitestate', defaultVal=1.0e-6_pReal)
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num%rTol_crystalliteStress = config_numerics%getFloat('rtol_crystallitestress',defaultVal=1.0e-6_pReal)
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num%aTol_crystalliteStress = config_numerics%getFloat('atol_crystallitestress',defaultVal=1.0e-8_pReal)
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num%iJacoLpresiduum = config_numerics%getInt ('ijacolpresiduum', defaultVal=1)
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num%nState = config_numerics%getInt ('nstate', defaultVal=20)
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num%nStress = config_numerics%getInt ('nstress', defaultVal=40)
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if(num%subStepMinCryst <= 0.0_pReal) call IO_error(301,ext_msg='subStepMinCryst')
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if(num%subStepSizeCryst <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeCryst')
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if(num%stepIncreaseCryst <= 0.0_pReal) call IO_error(301,ext_msg='stepIncreaseCryst')
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if(num%subStepSizeLp <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLp')
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if(num%subStepSizeLi <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLi')
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if(num%rTol_crystalliteState <= 0.0_pReal) call IO_error(301,ext_msg='rTol_crystalliteState')
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if(num%rTol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='rTol_crystalliteStress')
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if(num%aTol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='aTol_crystalliteStress')
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if(num%iJacoLpresiduum < 1) call IO_error(301,ext_msg='iJacoLpresiduum')
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if(num%nState < 1) call IO_error(301,ext_msg='nState')
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if(num%nStress< 1) call IO_error(301,ext_msg='nStress')
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select case(numerics_integrator)
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case(1)
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integrateState => integrateStateFPI
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case(2)
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integrateState => integrateStateEuler
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case(3)
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integrateState => integrateStateAdaptiveEuler
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case(4)
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integrateState => integrateStateRK4
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case(5)
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integrateState => integrateStateRKCK45
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end select
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allocate(output_constituent(size(config_phase)))
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do c = 1, size(config_phase)
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#if defined(__GFORTRAN__)
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allocate(output_constituent(c)%label(1))
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output_constituent(c)%label(1)= 'GfortranBug86277'
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output_constituent(c)%label = config_phase(c)%getStrings('(output)',defaultVal=output_constituent(c)%label )
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if (output_constituent(c)%label (1) == 'GfortranBug86277') output_constituent(c)%label = [character(len=pStringLen)::]
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#else
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output_constituent(c)%label = config_phase(c)%getStrings('(output)',defaultVal=[character(len=pStringLen)::])
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#endif
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enddo
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call config_deallocate('material.config/phase')
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!--------------------------------------------------------------------------------------------------
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! initialize
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!$OMP PARALLEL DO PRIVATE(myNcomponents,i,c)
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do e = FEsolving_execElem(1),FEsolving_execElem(2)
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myNcomponents = homogenization_Ngrains(material_homogenizationAt(e))
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do i = FEsolving_execIP(1,e), FEsolving_execIP(2,e); do c = 1, myNcomponents
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crystallite_Fp0(1:3,1:3,c,i,e) = math_EulerToR(material_Eulers(1:3,c,i,e)) ! plastic def gradient reflects init orientation
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crystallite_Fi0(1:3,1:3,c,i,e) = constitutive_initialFi(c,i,e)
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crystallite_F0(1:3,1:3,c,i,e) = math_I3
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crystallite_localPlasticity(c,i,e) = phase_localPlasticity(material_phaseAt(c,e))
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crystallite_Fe(1:3,1:3,c,i,e) = math_inv33(matmul(crystallite_Fi0(1:3,1:3,c,i,e), &
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crystallite_Fp0(1:3,1:3,c,i,e))) ! assuming that euler angles are given in internal strain free configuration
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crystallite_Fp(1:3,1:3,c,i,e) = crystallite_Fp0(1:3,1:3,c,i,e)
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crystallite_Fi(1:3,1:3,c,i,e) = crystallite_Fi0(1:3,1:3,c,i,e)
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crystallite_requested(c,i,e) = .true.
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enddo; enddo
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enddo
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!$OMP END PARALLEL DO
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if(any(.not. crystallite_localPlasticity) .and. .not. usePingPong) call IO_error(601) ! exit if nonlocal but no ping-pong ToDo: Why not check earlier? or in nonlocal?
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crystallite_partionedFp0 = crystallite_Fp0
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crystallite_partionedFi0 = crystallite_Fi0
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crystallite_partionedF0 = crystallite_F0
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crystallite_partionedF = crystallite_F0
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call crystallite_orientations()
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!$OMP PARALLEL DO
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do e = FEsolving_execElem(1),FEsolving_execElem(2)
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do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
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do c = 1,homogenization_Ngrains(material_homogenizationAt(e))
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call constitutive_microstructure(crystallite_Fe(1:3,1:3,c,i,e), &
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crystallite_Fp(1:3,1:3,c,i,e), &
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c,i,e) ! update dependent state variables to be consistent with basic states
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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devNull = crystallite_stress()
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call crystallite_stressTangent
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#ifdef DEBUG
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if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) then
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write(6,'(a42,1x,i10)') ' # of elements: ', eMax
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write(6,'(a42,1x,i10)') 'max # of integration points/element: ', iMax
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write(6,'(a42,1x,i10)') 'max # of constituents/integration point: ', cMax
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write(6,'(a42,1x,i10)') ' # of nonlocal constituents: ',count(.not. crystallite_localPlasticity)
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flush(6)
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endif
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call debug_info
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call debug_reset
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#endif
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end subroutine crystallite_init
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!--------------------------------------------------------------------------------------------------
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!> @brief calculate stress (P)
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!--------------------------------------------------------------------------------------------------
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function crystallite_stress(dummyArgumentToPreventInternalCompilerErrorWithGCC)
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logical, dimension(discretization_nIP,discretization_nElem) :: crystallite_stress
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real(pReal), intent(in), optional :: &
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dummyArgumentToPreventInternalCompilerErrorWithGCC
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real(pReal) :: &
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formerSubStep
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integer :: &
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NiterationCrystallite, & ! number of iterations in crystallite loop
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c, & !< counter in integration point component loop
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i, & !< counter in integration point loop
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e, & !< counter in element loop
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startIP, endIP, &
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s
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#ifdef DEBUG
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if (iand(debug_level(debug_crystallite),debug_levelSelective) /= 0 &
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.and. FEsolving_execElem(1) <= debug_e &
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.and. debug_e <= FEsolving_execElem(2)) then
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write(6,'(/,a,i8,1x,i2,1x,i3)') '<< CRYST stress >> boundary and initial values at el ip ipc ', &
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debug_e,debug_i, debug_g
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write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> F ', &
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transpose(crystallite_partionedF(1:3,1:3,debug_g,debug_i,debug_e))
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write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> F0 ', &
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transpose(crystallite_partionedF0(1:3,1:3,debug_g,debug_i,debug_e))
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write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Fp0', &
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transpose(crystallite_partionedFp0(1:3,1:3,debug_g,debug_i,debug_e))
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write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Fi0', &
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transpose(crystallite_partionedFi0(1:3,1:3,debug_g,debug_i,debug_e))
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write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Lp0', &
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transpose(crystallite_partionedLp0(1:3,1:3,debug_g,debug_i,debug_e))
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write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Li0', &
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transpose(crystallite_partionedLi0(1:3,1:3,debug_g,debug_i,debug_e))
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endif
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#endif
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!--------------------------------------------------------------------------------------------------
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! initialize to starting condition
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crystallite_subStep = 0.0_pReal
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!$OMP PARALLEL DO
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elementLooping1: do e = FEsolving_execElem(1),FEsolving_execElem(2)
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do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e); do c = 1,homogenization_Ngrains(material_homogenizationAt(e))
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homogenizationRequestsCalculation: if (crystallite_requested(c,i,e)) then
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plasticState (material_phaseAt(c,e))%subState0( :,material_phaseMemberAt(c,i,e)) = &
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plasticState (material_phaseAt(c,e))%partionedState0(:,material_phaseMemberAt(c,i,e))
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do s = 1, phase_Nsources(material_phaseAt(c,e))
|
|
sourceState(material_phaseAt(c,e))%p(s)%subState0( :,material_phaseMemberAt(c,i,e)) = &
|
|
sourceState(material_phaseAt(c,e))%p(s)%partionedState0(:,material_phaseMemberAt(c,i,e))
|
|
enddo
|
|
crystallite_subFp0(1:3,1:3,c,i,e) = crystallite_partionedFp0(1:3,1:3,c,i,e)
|
|
crystallite_subLp0(1:3,1:3,c,i,e) = crystallite_partionedLp0(1:3,1:3,c,i,e)
|
|
crystallite_subFi0(1:3,1:3,c,i,e) = crystallite_partionedFi0(1:3,1:3,c,i,e)
|
|
crystallite_subLi0(1:3,1:3,c,i,e) = crystallite_partionedLi0(1:3,1:3,c,i,e)
|
|
crystallite_subF0(1:3,1:3,c,i,e) = crystallite_partionedF0(1:3,1:3,c,i,e)
|
|
crystallite_subS0(1:3,1:3,c,i,e) = crystallite_partionedS0(1:3,1:3,c,i,e)
|
|
crystallite_subFrac(c,i,e) = 0.0_pReal
|
|
crystallite_subStep(c,i,e) = 1.0_pReal/num%subStepSizeCryst
|
|
crystallite_todo(c,i,e) = .true.
|
|
crystallite_converged(c,i,e) = .false. ! pretend failed step of 1/subStepSizeCryst
|
|
endif homogenizationRequestsCalculation
|
|
enddo; enddo
|
|
enddo elementLooping1
|
|
!$OMP END PARALLEL DO
|
|
|
|
singleRun: if (FEsolving_execELem(1) == FEsolving_execElem(2) .and. &
|
|
FEsolving_execIP(1,FEsolving_execELem(1))==FEsolving_execIP(2,FEsolving_execELem(1))) then
|
|
startIP = FEsolving_execIP(1,FEsolving_execELem(1))
|
|
endIP = startIP
|
|
else singleRun
|
|
startIP = 1
|
|
endIP = discretization_nIP
|
|
endif singleRun
|
|
|
|
NiterationCrystallite = 0
|
|
cutbackLooping: do while (any(crystallite_todo(:,startIP:endIP,FEsolving_execELem(1):FEsolving_execElem(2))))
|
|
NiterationCrystallite = NiterationCrystallite + 1
|
|
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite),debug_levelExtensive) /= 0) &
|
|
write(6,'(a,i6)') '<< CRYST stress >> crystallite iteration ',NiterationCrystallite
|
|
#endif
|
|
!$OMP PARALLEL DO PRIVATE(formerSubStep)
|
|
elementLooping3: do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do c = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
!--------------------------------------------------------------------------------------------------
|
|
! wind forward
|
|
if (crystallite_converged(c,i,e)) then
|
|
formerSubStep = crystallite_subStep(c,i,e)
|
|
crystallite_subFrac(c,i,e) = crystallite_subFrac(c,i,e) + crystallite_subStep(c,i,e)
|
|
crystallite_subStep(c,i,e) = min(1.0_pReal - crystallite_subFrac(c,i,e), &
|
|
num%stepIncreaseCryst * crystallite_subStep(c,i,e))
|
|
|
|
crystallite_todo(c,i,e) = crystallite_subStep(c,i,e) > 0.0_pReal ! still time left to integrate on?
|
|
if (crystallite_todo(c,i,e)) then
|
|
crystallite_subF0 (1:3,1:3,c,i,e) = crystallite_subF(1:3,1:3,c,i,e)
|
|
crystallite_subLp0(1:3,1:3,c,i,e) = crystallite_Lp (1:3,1:3,c,i,e)
|
|
crystallite_subLi0(1:3,1:3,c,i,e) = crystallite_Li (1:3,1:3,c,i,e)
|
|
crystallite_subFp0(1:3,1:3,c,i,e) = crystallite_Fp (1:3,1:3,c,i,e)
|
|
crystallite_subFi0(1:3,1:3,c,i,e) = crystallite_Fi (1:3,1:3,c,i,e)
|
|
crystallite_subS0 (1:3,1:3,c,i,e) = crystallite_S (1:3,1:3,c,i,e)
|
|
!if abbrevation, make c and p private in omp
|
|
plasticState( material_phaseAt(c,e))%subState0(:,material_phaseMemberAt(c,i,e)) &
|
|
= plasticState(material_phaseAt(c,e))%state( :,material_phaseMemberAt(c,i,e))
|
|
do s = 1, phase_Nsources(material_phaseAt(c,e))
|
|
sourceState( material_phaseAt(c,e))%p(s)%subState0(:,material_phaseMemberAt(c,i,e)) &
|
|
= sourceState(material_phaseAt(c,e))%p(s)%state( :,material_phaseMemberAt(c,i,e))
|
|
enddo
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite),debug_levelBasic) /= 0 &
|
|
.and. ((e == debug_e .and. i == debug_i .and. c == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) &
|
|
write(6,'(a,f12.8,a,f12.8,a,i8,1x,i2,1x,i3,/)') '<< CRYST stress >> winding forward from ', &
|
|
crystallite_subFrac(c,i,e)-formerSubStep,' to current crystallite_subfrac ', &
|
|
crystallite_subFrac(c,i,e),' in crystallite_stress at el ip ipc ',e,i,c
|
|
#endif
|
|
endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! cut back (reduced time and restore)
|
|
else
|
|
crystallite_subStep(c,i,e) = num%subStepSizeCryst * crystallite_subStep(c,i,e)
|
|
crystallite_Fp (1:3,1:3,c,i,e) = crystallite_subFp0(1:3,1:3,c,i,e)
|
|
crystallite_invFp(1:3,1:3,c,i,e) = math_inv33(crystallite_Fp (1:3,1:3,c,i,e))
|
|
crystallite_Fi (1:3,1:3,c,i,e) = crystallite_subFi0(1:3,1:3,c,i,e)
|
|
crystallite_invFi(1:3,1:3,c,i,e) = math_inv33(crystallite_Fi (1:3,1:3,c,i,e))
|
|
crystallite_S (1:3,1:3,c,i,e) = crystallite_S0 (1:3,1:3,c,i,e)
|
|
if (crystallite_subStep(c,i,e) < 1.0_pReal) then ! actual (not initial) cutback
|
|
crystallite_Lp (1:3,1:3,c,i,e) = crystallite_subLp0(1:3,1:3,c,i,e)
|
|
crystallite_Li (1:3,1:3,c,i,e) = crystallite_subLi0(1:3,1:3,c,i,e)
|
|
endif
|
|
plasticState (material_phaseAt(c,e))%state( :,material_phaseMemberAt(c,i,e)) &
|
|
= plasticState(material_phaseAt(c,e))%subState0(:,material_phaseMemberAt(c,i,e))
|
|
do s = 1, phase_Nsources(material_phaseAt(c,e))
|
|
sourceState( material_phaseAt(c,e))%p(s)%state( :,material_phaseMemberAt(c,i,e)) &
|
|
= sourceState(material_phaseAt(c,e))%p(s)%subState0(:,material_phaseMemberAt(c,i,e))
|
|
enddo
|
|
|
|
! cant restore dotState here, since not yet calculated in first cutback after initialization
|
|
crystallite_todo(c,i,e) = crystallite_subStep(c,i,e) > num%subStepMinCryst ! still on track or already done (beyond repair)
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((e == debug_e .and. i == debug_i .and. c == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite),debug_levelSelective) /= 0)) then
|
|
if (crystallite_todo(c,i,e)) then
|
|
write(6,'(a,f12.8,a,i8,1x,i2,1x,i3,/)') '<< CRYST stress >> cutback with new crystallite_subStep: ', &
|
|
crystallite_subStep(c,i,e),' at el ip ipc ',e,i,c
|
|
else
|
|
write(6,'(a,i8,1x,i2,1x,i3,/)') '<< CRYST stress >> reached minimum step size at el ip ipc ',e,i,c
|
|
endif
|
|
endif
|
|
#endif
|
|
endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! prepare for integration
|
|
if (crystallite_todo(c,i,e)) then
|
|
crystallite_subF(1:3,1:3,c,i,e) = crystallite_subF0(1:3,1:3,c,i,e) &
|
|
+ crystallite_subStep(c,i,e) * (crystallite_partionedF (1:3,1:3,c,i,e) &
|
|
- crystallite_partionedF0(1:3,1:3,c,i,e))
|
|
crystallite_Fe(1:3,1:3,c,i,e) = matmul(matmul(crystallite_subF (1:3,1:3,c,i,e), &
|
|
crystallite_invFp(1:3,1:3,c,i,e)), &
|
|
crystallite_invFi(1:3,1:3,c,i,e))
|
|
crystallite_subdt(c,i,e) = crystallite_subStep(c,i,e) * crystallite_dt(c,i,e)
|
|
crystallite_converged(c,i,e) = .false.
|
|
endif
|
|
|
|
enddo
|
|
enddo
|
|
enddo elementLooping3
|
|
!$OMP END PARALLEL DO
|
|
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite),debug_levelExtensive) /= 0) then
|
|
write(6,'(/,a,f8.5,a,f8.5,/)') '<< CRYST stress >> ',minval(crystallite_subStep), &
|
|
' ≤ subStep ≤ ',maxval(crystallite_subStep)
|
|
write(6,'(/,a,f8.5,a,f8.5,/)') '<< CRYST stress >> ',minval(crystallite_subFrac), &
|
|
' ≤ subFrac ≤ ',maxval(crystallite_subFrac)
|
|
flush(6)
|
|
if (iand(debug_level(debug_crystallite),debug_levelSelective) /= 0) then
|
|
write(6,'(/,a,f8.5,1x,a,1x,f8.5,1x,a)') '<< CRYST stress >> subFrac + subStep = ',&
|
|
crystallite_subFrac(debug_g,debug_i,debug_e),'+',crystallite_subStep(debug_g,debug_i,debug_e),'@selective'
|
|
flush(6)
|
|
endif
|
|
endif
|
|
#endif
|
|
!--------------------------------------------------------------------------------------------------
|
|
! integrate --- requires fully defined state array (basic + dependent state)
|
|
if (any(crystallite_todo)) call integrateState ! TODO: unroll into proper elementloop to avoid N^2 for single point evaluation
|
|
where(.not. crystallite_converged .and. crystallite_subStep > num%subStepMinCryst) & ! do not try non-converged but fully cutbacked any further
|
|
crystallite_todo = .true. ! TODO: again unroll this into proper elementloop to avoid N^2 for single point evaluation
|
|
|
|
|
|
enddo cutbackLooping
|
|
|
|
! return whether converged or not
|
|
crystallite_stress = .false.
|
|
elementLooping5: do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
crystallite_stress(i,e) = all(crystallite_converged(:,i,e))
|
|
enddo
|
|
enddo elementLooping5
|
|
|
|
#ifdef DEBUG
|
|
elementLooping6: do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do c = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (.not. crystallite_converged(c,i,e)) then
|
|
if(iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) &
|
|
write(6,'(a,i8,1x,i2,1x,i3,/)') '<< CRYST stress >> no convergence at el ip ipc ', &
|
|
e,i,c
|
|
endif
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((e == debug_e .and. i == debug_i .and. c == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite),debug_levelSelective) /= 0)) then
|
|
write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST stress >> solution at el ip ipc ',e,i,c
|
|
write(6,'(/,a,/,3(12x,3(f12.4,1x)/))') '<< CRYST stress >> P / MPa', &
|
|
transpose(crystallite_P(1:3,1:3,c,i,e))*1.0e-6_pReal
|
|
write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Fp', &
|
|
transpose(crystallite_Fp(1:3,1:3,c,i,e))
|
|
write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Fi', &
|
|
transpose(crystallite_Fi(1:3,1:3,c,i,e))
|
|
write(6,'(a,/,3(12x,3(f14.9,1x)/),/)') '<< CRYST stress >> Lp', &
|
|
transpose(crystallite_Lp(1:3,1:3,c,i,e))
|
|
write(6,'(a,/,3(12x,3(f14.9,1x)/),/)') '<< CRYST stress >> Li', &
|
|
transpose(crystallite_Li(1:3,1:3,c,i,e))
|
|
flush(6)
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo elementLooping6
|
|
#endif
|
|
|
|
end function crystallite_stress
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculate tangent (dPdF)
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine crystallite_stressTangent
|
|
|
|
integer :: &
|
|
c, & !< counter in integration point component loop
|
|
i, & !< counter in integration point loop
|
|
e, & !< counter in element loop
|
|
o, &
|
|
p
|
|
|
|
real(pReal), dimension(3,3) :: temp_33_1, devNull,invSubFi0, temp_33_2, temp_33_3, temp_33_4
|
|
real(pReal), dimension(3,3,3,3) :: dSdFe, &
|
|
dSdF, &
|
|
dSdFi, &
|
|
dLidS, &
|
|
dLidFi, &
|
|
dLpdS, &
|
|
dLpdFi, &
|
|
dFidS, &
|
|
dFpinvdF, &
|
|
rhs_3333, &
|
|
lhs_3333, &
|
|
temp_3333
|
|
real(pReal), dimension(9,9):: temp_99
|
|
logical :: error
|
|
|
|
!$OMP PARALLEL DO PRIVATE(dSdF,dSdFe,dSdFi,dLpdS,dLpdFi,dFpinvdF,dLidS,dLidFi,dFidS,invSubFi0,o,p, &
|
|
!$OMP rhs_3333,lhs_3333,temp_99,temp_33_1,temp_33_2,temp_33_3,temp_33_4,temp_3333,error)
|
|
elementLooping: do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do c = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
|
|
call constitutive_SandItsTangents(devNull,dSdFe,dSdFi, &
|
|
crystallite_Fe(1:3,1:3,c,i,e), &
|
|
crystallite_Fi(1:3,1:3,c,i,e),c,i,e) ! call constitutive law to calculate elastic stress tangent
|
|
call constitutive_LiAndItsTangents(devNull,dLidS,dLidFi, &
|
|
crystallite_S (1:3,1:3,c,i,e), &
|
|
crystallite_Fi(1:3,1:3,c,i,e), &
|
|
c,i,e) ! call constitutive law to calculate Li tangent in lattice configuration
|
|
|
|
if (sum(abs(dLidS)) < tol_math_check) then
|
|
dFidS = 0.0_pReal
|
|
else
|
|
invSubFi0 = math_inv33(crystallite_subFi0(1:3,1:3,c,i,e))
|
|
lhs_3333 = 0.0_pReal; rhs_3333 = 0.0_pReal
|
|
do o=1,3; do p=1,3
|
|
lhs_3333(1:3,1:3,o,p) = lhs_3333(1:3,1:3,o,p) &
|
|
+ crystallite_subdt(c,i,e)*matmul(invSubFi0,dLidFi(1:3,1:3,o,p))
|
|
lhs_3333(1:3,o,1:3,p) = lhs_3333(1:3,o,1:3,p) &
|
|
+ crystallite_invFi(1:3,1:3,c,i,e)*crystallite_invFi(p,o,c,i,e)
|
|
rhs_3333(1:3,1:3,o,p) = rhs_3333(1:3,1:3,o,p) &
|
|
- crystallite_subdt(c,i,e)*matmul(invSubFi0,dLidS(1:3,1:3,o,p))
|
|
enddo; enddo
|
|
call math_invert(temp_99,error,math_3333to99(lhs_3333))
|
|
if (error) then
|
|
call IO_warning(warning_ID=600,el=e,ip=i,g=c, &
|
|
ext_msg='inversion error in analytic tangent calculation')
|
|
dFidS = 0.0_pReal
|
|
else
|
|
dFidS = math_mul3333xx3333(math_99to3333(temp_99),rhs_3333)
|
|
endif
|
|
dLidS = math_mul3333xx3333(dLidFi,dFidS) + dLidS
|
|
endif
|
|
|
|
call constitutive_LpAndItsTangents(devNull,dLpdS,dLpdFi, &
|
|
crystallite_S (1:3,1:3,c,i,e), &
|
|
crystallite_Fi(1:3,1:3,c,i,e),c,i,e) ! call constitutive law to calculate Lp tangent in lattice configuration
|
|
dLpdS = math_mul3333xx3333(dLpdFi,dFidS) + dLpdS
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! calculate dSdF
|
|
temp_33_1 = transpose(matmul(crystallite_invFp(1:3,1:3,c,i,e), &
|
|
crystallite_invFi(1:3,1:3,c,i,e)))
|
|
temp_33_2 = matmul( crystallite_subF (1:3,1:3,c,i,e), &
|
|
math_inv33(crystallite_subFp0(1:3,1:3,c,i,e)))
|
|
temp_33_3 = matmul(matmul(crystallite_subF (1:3,1:3,c,i,e), &
|
|
crystallite_invFp (1:3,1:3,c,i,e)), &
|
|
math_inv33(crystallite_subFi0(1:3,1:3,c,i,e)))
|
|
|
|
do o=1,3; do p=1,3
|
|
rhs_3333(p,o,1:3,1:3) = matmul(dSdFe(p,o,1:3,1:3),temp_33_1)
|
|
temp_3333(1:3,1:3,p,o) = matmul(matmul(temp_33_2,dLpdS(1:3,1:3,p,o)), &
|
|
crystallite_invFi(1:3,1:3,c,i,e)) &
|
|
+ matmul(temp_33_3,dLidS(1:3,1:3,p,o))
|
|
enddo; enddo
|
|
lhs_3333 = crystallite_subdt(c,i,e)*math_mul3333xx3333(dSdFe,temp_3333) &
|
|
+ math_mul3333xx3333(dSdFi,dFidS)
|
|
|
|
call math_invert(temp_99,error,math_identity2nd(9)+math_3333to99(lhs_3333))
|
|
if (error) then
|
|
call IO_warning(warning_ID=600,el=e,ip=i,g=c, &
|
|
ext_msg='inversion error in analytic tangent calculation')
|
|
dSdF = rhs_3333
|
|
else
|
|
dSdF = math_mul3333xx3333(math_99to3333(temp_99),rhs_3333)
|
|
endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! calculate dFpinvdF
|
|
temp_3333 = math_mul3333xx3333(dLpdS,dSdF)
|
|
do o=1,3; do p=1,3
|
|
dFpinvdF(1:3,1:3,p,o) &
|
|
= -crystallite_subdt(c,i,e) &
|
|
* matmul(math_inv33(crystallite_subFp0(1:3,1:3,c,i,e)), &
|
|
matmul(temp_3333(1:3,1:3,p,o),crystallite_invFi(1:3,1:3,c,i,e)))
|
|
enddo; enddo
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! assemble dPdF
|
|
temp_33_1 = matmul(crystallite_invFp(1:3,1:3,c,i,e), &
|
|
matmul(crystallite_S(1:3,1:3,c,i,e), &
|
|
transpose(crystallite_invFp(1:3,1:3,c,i,e))))
|
|
temp_33_2 = matmul(crystallite_S(1:3,1:3,c,i,e), &
|
|
transpose(crystallite_invFp(1:3,1:3,c,i,e)))
|
|
temp_33_3 = matmul(crystallite_subF(1:3,1:3,c,i,e), &
|
|
crystallite_invFp(1:3,1:3,c,i,e))
|
|
temp_33_4 = matmul(matmul(crystallite_subF(1:3,1:3,c,i,e), &
|
|
crystallite_invFp(1:3,1:3,c,i,e)), &
|
|
crystallite_S(1:3,1:3,c,i,e))
|
|
|
|
crystallite_dPdF(1:3,1:3,1:3,1:3,c,i,e) = 0.0_pReal
|
|
do p=1,3
|
|
crystallite_dPdF(p,1:3,p,1:3,c,i,e) = transpose(temp_33_1)
|
|
enddo
|
|
do o=1,3; do p=1,3
|
|
crystallite_dPdF(1:3,1:3,p,o,c,i,e) = crystallite_dPdF(1:3,1:3,p,o,c,i,e) + &
|
|
matmul(matmul(crystallite_subF(1:3,1:3,c,i,e),dFpinvdF(1:3,1:3,p,o)),temp_33_2) + &
|
|
matmul(matmul(temp_33_3,dSdF(1:3,1:3,p,o)),transpose(crystallite_invFp(1:3,1:3,c,i,e))) + &
|
|
matmul(temp_33_4,transpose(dFpinvdF(1:3,1:3,p,o)))
|
|
enddo; enddo
|
|
|
|
enddo; enddo
|
|
enddo elementLooping
|
|
!$OMP END PARALLEL DO
|
|
|
|
end subroutine crystallite_stressTangent
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculates orientations
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine crystallite_orientations
|
|
|
|
integer &
|
|
c, & !< counter in integration point component loop
|
|
i, & !< counter in integration point loop
|
|
e !< counter in element loop
|
|
|
|
!$OMP PARALLEL DO
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do c = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
call crystallite_orientation(c,i,e)%fromMatrix(transpose(math_rotationalPart33(crystallite_Fe(1:3,1:3,c,i,e))))
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
nonlocalPresent: if (any(plasticState%nonLocal)) then
|
|
!$OMP PARALLEL DO
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
if (plasticState(material_phaseAt(1,e))%nonLocal) & ! if nonlocal model
|
|
call plastic_nonlocal_updateCompatibility(crystallite_orientation,i,e)
|
|
enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
endif nonlocalPresent
|
|
|
|
end subroutine crystallite_orientations
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief Map 2nd order tensor to reference config
|
|
!--------------------------------------------------------------------------------------------------
|
|
function crystallite_push33ToRef(ipc,ip,el, tensor33)
|
|
|
|
real(pReal), dimension(3,3) :: crystallite_push33ToRef
|
|
real(pReal), dimension(3,3), intent(in) :: tensor33
|
|
real(pReal), dimension(3,3) :: T
|
|
integer, intent(in):: &
|
|
el, &
|
|
ip, &
|
|
ipc
|
|
|
|
T = matmul(material_orientation0(ipc,ip,el)%asMatrix(), & ! ToDo: initial orientation correct?
|
|
transpose(math_inv33(crystallite_subF(1:3,1:3,ipc,ip,el))))
|
|
crystallite_push33ToRef = matmul(transpose(T),matmul(tensor33,T))
|
|
|
|
end function crystallite_push33ToRef
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief writes crystallite results to HDF5 output file
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine crystallite_results
|
|
|
|
integer :: p,o
|
|
real(pReal), allocatable, dimension(:,:,:) :: selected_tensors
|
|
type(rotation), allocatable, dimension(:) :: selected_rotations
|
|
character(len=256) :: group,lattice_label
|
|
|
|
do p=1,size(config_name_phase)
|
|
group = trim('current/constituent')//'/'//trim(config_name_phase(p))//'/generic'
|
|
|
|
call results_closeGroup(results_addGroup(group))
|
|
|
|
do o = 1, size(output_constituent(p)%label)
|
|
select case (output_constituent(p)%label(o))
|
|
case('f')
|
|
selected_tensors = select_tensors(crystallite_partionedF,p)
|
|
call results_writeDataset(group,selected_tensors,'F',&
|
|
'deformation gradient','1')
|
|
case('fe')
|
|
selected_tensors = select_tensors(crystallite_Fe,p)
|
|
call results_writeDataset(group,selected_tensors,'Fe',&
|
|
'elastic deformation gradient','1')
|
|
case('fp')
|
|
selected_tensors = select_tensors(crystallite_Fp,p)
|
|
call results_writeDataset(group,selected_tensors,'Fp',&
|
|
'plastic deformation gradient','1')
|
|
case('fi')
|
|
selected_tensors = select_tensors(crystallite_Fi,p)
|
|
call results_writeDataset(group,selected_tensors,'Fi',&
|
|
'inelastic deformation gradient','1')
|
|
case('lp')
|
|
selected_tensors = select_tensors(crystallite_Lp,p)
|
|
call results_writeDataset(group,selected_tensors,'Lp',&
|
|
'plastic velocity gradient','1/s')
|
|
case('li')
|
|
selected_tensors = select_tensors(crystallite_Li,p)
|
|
call results_writeDataset(group,selected_tensors,'Li',&
|
|
'inelastic velocity gradient','1/s')
|
|
case('p')
|
|
selected_tensors = select_tensors(crystallite_P,p)
|
|
call results_writeDataset(group,selected_tensors,'P',&
|
|
'1st Piola-Kirchoff stress','Pa')
|
|
case('s')
|
|
selected_tensors = select_tensors(crystallite_S,p)
|
|
call results_writeDataset(group,selected_tensors,'S',&
|
|
'2nd Piola-Kirchoff stress','Pa')
|
|
case('orientation')
|
|
select case(lattice_structure(p))
|
|
case(LATTICE_iso_ID)
|
|
lattice_label = 'iso'
|
|
case(LATTICE_fcc_ID)
|
|
lattice_label = 'fcc'
|
|
case(LATTICE_bcc_ID)
|
|
lattice_label = 'bcc'
|
|
case(LATTICE_bct_ID)
|
|
lattice_label = 'bct'
|
|
case(LATTICE_hex_ID)
|
|
lattice_label = 'hex'
|
|
case(LATTICE_ort_ID)
|
|
lattice_label = 'ort'
|
|
end select
|
|
selected_rotations = select_rotations(crystallite_orientation,p)
|
|
call results_writeDataset(group,selected_rotations,'orientation',&
|
|
'crystal orientation as quaternion',lattice_label)
|
|
end select
|
|
enddo
|
|
enddo
|
|
|
|
contains
|
|
|
|
!------------------------------------------------------------------------------------------------
|
|
!> @brief select tensors for output
|
|
!------------------------------------------------------------------------------------------------
|
|
function select_tensors(dataset,instance)
|
|
|
|
integer, intent(in) :: instance
|
|
real(pReal), dimension(:,:,:,:,:), intent(in) :: dataset
|
|
real(pReal), allocatable, dimension(:,:,:) :: select_tensors
|
|
integer :: e,i,c,j
|
|
|
|
allocate(select_tensors(3,3,count(material_phaseAt==instance)*homogenization_maxNgrains*discretization_nIP))
|
|
|
|
j=0
|
|
do e = 1, size(material_phaseAt,2)
|
|
do i = 1, discretization_nIP
|
|
do c = 1, size(material_phaseAt,1) !ToDo: this needs to be changed for varying Ngrains
|
|
if (material_phaseAt(c,e) == instance) then
|
|
j = j + 1
|
|
select_tensors(1:3,1:3,j) = dataset(1:3,1:3,c,i,e)
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
end function select_tensors
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief select rotations for output
|
|
!--------------------------------------------------------------------------------------------------
|
|
function select_rotations(dataset,instance)
|
|
|
|
integer, intent(in) :: instance
|
|
type(rotation), dimension(:,:,:), intent(in) :: dataset
|
|
type(rotation), allocatable, dimension(:) :: select_rotations
|
|
integer :: e,i,c,j
|
|
|
|
allocate(select_rotations(count(material_phaseAt==instance)*homogenization_maxNgrains*discretization_nIP))
|
|
|
|
j=0
|
|
do e = 1, size(material_phaseAt,2)
|
|
do i = 1, discretization_nIP
|
|
do c = 1, size(material_phaseAt,1) !ToDo: this needs to be changed for varying Ngrains
|
|
if (material_phaseAt(c,e) == instance) then
|
|
j = j + 1
|
|
select_rotations(j) = dataset(c,i,e)
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
end function select_rotations
|
|
|
|
end subroutine crystallite_results
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculation of stress (P) with time integration based on a residuum in Lp and
|
|
!> intermediate acceleration of the Newton-Raphson correction
|
|
!--------------------------------------------------------------------------------------------------
|
|
logical function integrateStress(ipc,ip,el,timeFraction)
|
|
|
|
integer, intent(in):: el, & ! element index
|
|
ip, & ! integration point index
|
|
ipc ! grain index
|
|
real(pReal), optional, intent(in) :: timeFraction ! fraction of timestep
|
|
|
|
real(pReal), dimension(3,3):: Fg_new, & ! deformation gradient at end 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
|
|
Fi_new, & ! gradient of intermediate deformation stages
|
|
invFi_new, &
|
|
invFp_current, & ! inverse of Fp_current
|
|
invFi_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
|
|
residuumLp, & ! current residuum of plastic velocity gradient
|
|
residuumLp_old, & ! last residuum of plastic velocity gradient
|
|
deltaLp, & ! direction of next guess
|
|
Liguess, & ! current guess for intermediate velocity gradient
|
|
Liguess_old, & ! known last good guess for intermediate velocity gradient
|
|
Li_constitutive, & ! intermediate velocity gradient resulting from constitutive law
|
|
residuumLi, & ! current residuum of intermediate velocity gradient
|
|
residuumLi_old, & ! last residuum of intermediate velocity gradient
|
|
deltaLi, & ! direction of next guess
|
|
S, & ! 2nd Piola-Kirchhoff Stress in plastic (lattice) configuration
|
|
A, &
|
|
B, &
|
|
Fe, & ! elastic deformation gradient
|
|
temp_33
|
|
real(pReal), dimension(9) :: work ! needed for matrix inversion by LAPACK
|
|
integer, dimension(9) :: devNull ! needed for matrix inversion by LAPACK
|
|
real(pReal), dimension(9,9) :: dRLp_dLp, & ! partial derivative of residuum (Jacobian for Newton-Raphson scheme)
|
|
dRLp_dLp2, & ! working copy of dRdLp
|
|
dRLi_dLi ! partial derivative of residuumI (Jacobian for Newton-Raphson scheme)
|
|
real(pReal), dimension(3,3,3,3):: dS_dFe, & ! partial derivative of 2nd Piola-Kirchhoff stress
|
|
dS_dFi, &
|
|
dFe_dLp, & ! partial derivative of elastic deformation gradient
|
|
dFe_dLi, &
|
|
dFi_dLi, &
|
|
dLp_dFi, &
|
|
dLi_dFi, &
|
|
dLp_dS, &
|
|
dLi_dS
|
|
real(pReal) detInvFi, & ! determinant of InvFi
|
|
steplengthLp, &
|
|
steplengthLi, &
|
|
dt, & ! time increment
|
|
aTolLp, &
|
|
aTolLi
|
|
integer NiterationStressLp, & ! number of stress integrations
|
|
NiterationStressLi, & ! number of inner stress integrations
|
|
ierr, & ! error indicator for LAPACK
|
|
o, &
|
|
p, &
|
|
jacoCounterLp, &
|
|
jacoCounterLi ! counters to check for Jacobian update
|
|
external :: &
|
|
dgesv
|
|
|
|
!* be pessimistic
|
|
integrateStress = .false.
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) &
|
|
write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST integrateStress >> at el ip ipc ',el,ip,ipc
|
|
#endif
|
|
|
|
if (present(timeFraction)) then
|
|
dt = crystallite_subdt(ipc,ip,el) * timeFraction
|
|
Fg_new = crystallite_subF0(1:3,1:3,ipc,ip,el) &
|
|
+ (crystallite_subF(1:3,1:3,ipc,ip,el) - crystallite_subF0(1:3,1:3,ipc,ip,el)) * timeFraction
|
|
else
|
|
dt = crystallite_subdt(ipc,ip,el)
|
|
Fg_new = crystallite_subF(1:3,1:3,ipc,ip,el)
|
|
endif
|
|
|
|
Lpguess = crystallite_Lp(1:3,1:3,ipc,ip,el) ! take as first guess
|
|
Liguess = crystallite_Li(1:3,1:3,ipc,ip,el) ! take as first guess
|
|
Liguess_old = Liguess
|
|
|
|
invFp_current = math_inv33(crystallite_subFp0(1:3,1:3,ipc,ip,el))
|
|
failedInversionFp: if (all(dEq0(invFp_current))) then
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) &
|
|
write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST integrateStress >> failed on inversion of current Fp at el ip ipc ',&
|
|
el,ip,ipc
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) > 0) &
|
|
write(6,'(/,a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> current Fp ',transpose(crystallite_subFp0(1:3,1:3,ipc,ip,el))
|
|
#endif
|
|
return
|
|
endif failedInversionFp
|
|
A = matmul(Fg_new,invFp_current) ! intermediate tensor needed later to calculate dFe_dLp
|
|
|
|
invFi_current = math_inv33(crystallite_subFi0(1:3,1:3,ipc,ip,el))
|
|
failedInversionFi: if (all(dEq0(invFi_current))) then
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) &
|
|
write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST integrateStress >> failed on inversion of current Fi at el ip ipc ',&
|
|
el,ip,ipc
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) > 0) &
|
|
write(6,'(/,a,/,3(12x,3(f12.7,1x)/))') '<< CRYST integrateStress >> current Fi ', &
|
|
transpose(crystallite_subFi0(1:3,1:3,ipc,ip,el))
|
|
#endif
|
|
return
|
|
endif failedInversionFi
|
|
|
|
!* start Li loop with normal step length
|
|
NiterationStressLi = 0
|
|
jacoCounterLi = 0
|
|
steplengthLi = 1.0_pReal
|
|
residuumLi_old = 0.0_pReal
|
|
|
|
LiLoop: do
|
|
NiterationStressLi = NiterationStressLi + 1
|
|
LiLoopLimit: if (NiterationStressLi > num%nStress) then
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) &
|
|
write(6,'(a,i3,a,i8,1x,i2,1x,i3,/)') '<< CRYST integrateStress >> reached Li loop limit',num%nStress, &
|
|
' at el ip ipc ', el,ip,ipc
|
|
#endif
|
|
return
|
|
endif LiLoopLimit
|
|
|
|
invFi_new = matmul(invFi_current,math_I3 - dt*Liguess)
|
|
Fi_new = math_inv33(invFi_new)
|
|
detInvFi = math_det33(invFi_new)
|
|
|
|
!* start Lp loop with normal step length
|
|
NiterationStressLp = 0
|
|
jacoCounterLp = 0
|
|
steplengthLp = 1.0_pReal
|
|
residuumLp_old = 0.0_pReal
|
|
Lpguess_old = Lpguess
|
|
|
|
LpLoop: do
|
|
NiterationStressLp = NiterationStressLp + 1
|
|
LpLoopLimit: if (NiterationStressLp > num%nStress) then
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) &
|
|
write(6,'(a,i3,a,i8,1x,i2,1x,i3,/)') '<< CRYST integrateStress >> reached Lp loop limit',num%nStress, &
|
|
' at el ip ipc ', el,ip,ipc
|
|
#endif
|
|
return
|
|
endif LpLoopLimit
|
|
|
|
!* calculate (elastic) 2nd Piola--Kirchhoff stress tensor and its tangent from constitutive law
|
|
|
|
B = math_I3 - dt*Lpguess
|
|
Fe = matmul(matmul(A,B), invFi_new)
|
|
call constitutive_SandItsTangents(S, dS_dFe, dS_dFi, &
|
|
Fe, Fi_new, ipc, ip, el) ! call constitutive law to calculate 2nd Piola-Kirchhoff stress and its derivative in unloaded configuration
|
|
|
|
!* calculate plastic velocity gradient and its tangent from constitutive law
|
|
call constitutive_LpAndItsTangents(Lp_constitutive, dLp_dS, dLp_dFi, &
|
|
S, Fi_new, ipc, ip, el)
|
|
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
|
|
write(6,'(a,i3,/)') '<< CRYST integrateStress >> Lp iteration ', NiterationStressLp
|
|
write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST integrateStress >> Lpguess', transpose(Lpguess)
|
|
write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST integrateStress >> Lp_constitutive', transpose(Lp_constitutive)
|
|
write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST integrateStress >> Fi', transpose(Fi_new)
|
|
write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST integrateStress >> Fe', transpose(Fe)
|
|
write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST integrateStress >> S', transpose(S)
|
|
endif
|
|
#endif
|
|
|
|
!* update current residuum and check for convergence of loop
|
|
aTolLp = max(num%rTol_crystalliteStress * max(norm2(Lpguess),norm2(Lp_constitutive)), & ! absolute tolerance from largest acceptable relative error
|
|
num%aTol_crystalliteStress) ! minimum lower cutoff
|
|
residuumLp = Lpguess - Lp_constitutive
|
|
|
|
if (any(IEEE_is_NaN(residuumLp))) then
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) &
|
|
write(6,'(a,i8,1x,i2,1x,i3,a,i3,a)') '<< CRYST integrateStress >> encountered NaN for Lp-residuum at el ip ipc ', &
|
|
el,ip,ipc, &
|
|
' ; iteration ', NiterationStressLp,&
|
|
' >> returning..!'
|
|
#endif
|
|
return ! ...me = .false. to inform integrator about problem
|
|
elseif (norm2(residuumLp) < aTolLp) then ! converged if below absolute tolerance
|
|
exit LpLoop ! ...leave iteration loop
|
|
elseif ( NiterationStressLp == 1 &
|
|
.or. norm2(residuumLp) < norm2(residuumLp_old)) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
|
|
residuumLp_old = residuumLp ! ...remember old values and...
|
|
Lpguess_old = Lpguess
|
|
steplengthLp = 1.0_pReal ! ...proceed with normal step length (calculate new search direction)
|
|
else ! not converged and residuum not improved...
|
|
steplengthLp = num%subStepSizeLp * steplengthLp ! ...try with smaller step length in same direction
|
|
Lpguess = Lpguess_old + steplengthLp * deltaLp
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
|
|
write(6,'(a,1x,f7.4)') '<< CRYST integrateStress >> linear search for Lpguess with step', steplengthLp
|
|
endif
|
|
#endif
|
|
cycle LpLoop
|
|
endif
|
|
|
|
|
|
!* calculate Jacobian for correction term
|
|
if (mod(jacoCounterLp, num%iJacoLpresiduum) == 0) then
|
|
do o=1,3; do p=1,3
|
|
dFe_dLp(o,1:3,p,1:3) = A(o,p)*transpose(invFi_new) ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j)
|
|
enddo; enddo
|
|
dFe_dLp = - dt * dFe_dLp
|
|
dRLp_dLp = math_identity2nd(9) &
|
|
- math_3333to99(math_mul3333xx3333(math_mul3333xx3333(dLp_dS,dS_dFe),dFe_dLp))
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
|
|
write(6,'(a,/,9(12x,9(e12.4,1x)/))') '<< CRYST integrateStress >> dLp_dS', math_3333to99(dLp_dS)
|
|
write(6,'(a,1x,e20.10)') '<< CRYST integrateStress >> dLp_dS norm', norm2(math_3333to99(dLp_dS))
|
|
write(6,'(a,/,9(12x,9(e12.4,1x)/))') '<< CRYST integrateStress >> dRLp_dLp', dRLp_dLp-math_identity2nd(9)
|
|
write(6,'(a,1x,e20.10)') '<< CRYST integrateStress >> dRLp_dLp norm', norm2(dRLp_dLp-math_identity2nd(9))
|
|
endif
|
|
#endif
|
|
dRLp_dLp2 = dRLp_dLp ! will be overwritten in first call to LAPACK routine
|
|
work = math_33to9(residuumLp)
|
|
call dgesv(9,1,dRLp_dLp2,9,devNull,work,9,ierr) ! solve dRLp/dLp * delta Lp = -res for delta Lp
|
|
if (ierr /= 0) then
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) then
|
|
write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST integrateStress >> failed on dR/dLp inversion at el ip ipc ', &
|
|
el,ip,ipc
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g)&
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
|
|
write(6,*)
|
|
write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST integrateStress >> dR_dLp',transpose(dRLp_dLp)
|
|
write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST integrateStress >> dFe_dLp',transpose(math_3333to99(dFe_dLp))
|
|
write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST integrateStress >> dS_dFe (cnst)',transpose(math_3333to99(dS_dFe))
|
|
write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST integrateStress >> dLp_dS (cnst)',transpose(math_3333to99(dLp_dS))
|
|
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> A',transpose(A)
|
|
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> B',transpose(B)
|
|
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> Lp_constitutive',transpose(Lp_constitutive)
|
|
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> Lpguess',transpose(Lpguess)
|
|
endif
|
|
endif
|
|
#endif
|
|
return
|
|
endif
|
|
deltaLp = - math_9to33(work)
|
|
endif
|
|
jacoCounterLp = jacoCounterLp + 1
|
|
|
|
Lpguess = Lpguess + steplengthLp * deltaLp
|
|
|
|
enddo LpLoop
|
|
|
|
!* calculate intermediate velocity gradient and its tangent from constitutive law
|
|
call constitutive_LiAndItsTangents(Li_constitutive, dLi_dS, dLi_dFi, &
|
|
S, Fi_new, ipc, ip, el)
|
|
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
|
|
write(6,'(a,i3,/)') '<< CRYST integrateStress >> Li iteration ', NiterationStressLi
|
|
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> Li_constitutive', transpose(Li_constitutive)
|
|
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> Liguess', transpose(Liguess)
|
|
endif
|
|
#endif
|
|
|
|
!* update current residuum and check for convergence of loop
|
|
aTolLi = max(num%rTol_crystalliteStress * max(norm2(Liguess),norm2(Li_constitutive)), & ! absolute tolerance from largest acceptable relative error
|
|
num%aTol_crystalliteStress) ! minimum lower cutoff
|
|
residuumLi = Liguess - Li_constitutive
|
|
if (any(IEEE_is_NaN(residuumLi))) then ! NaN in residuum...
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) &
|
|
write(6,'(a,i8,1x,i2,1x,i3,a,i3,a)') '<< CRYST integrateStress >> encountered NaN for Li-residuum at el ip ipc ', &
|
|
el,ip,ipc, &
|
|
' ; iteration ', NiterationStressLi,&
|
|
' >> returning..!'
|
|
#endif
|
|
return ! ...me = .false. to inform integrator about problem
|
|
elseif (norm2(residuumLi) < aTolLi) then ! converged if below absolute tolerance
|
|
exit LiLoop ! ...leave iteration loop
|
|
elseif ( NiterationStressLi == 1 &
|
|
.or. norm2(residuumLi) < norm2(residuumLi_old)) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
|
|
residuumLi_old = residuumLi ! ...remember old values and...
|
|
Liguess_old = Liguess
|
|
steplengthLi = 1.0_pReal ! ...proceed with normal step length (calculate new search direction)
|
|
else ! not converged and residuum not improved...
|
|
steplengthLi = num%subStepSizeLi * steplengthLi ! ...try with smaller step length in same direction
|
|
Liguess = Liguess_old + steplengthLi * deltaLi
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
|
|
write(6,'(a,1x,f7.4)') '<< CRYST integrateStress >> linear search for Liguess with step', steplengthLi
|
|
endif
|
|
#endif
|
|
cycle LiLoop
|
|
endif
|
|
|
|
!* calculate Jacobian for correction term
|
|
if (mod(jacoCounterLi, num%iJacoLpresiduum) == 0) then
|
|
temp_33 = matmul(matmul(A,B),invFi_current)
|
|
do o=1,3; do p=1,3
|
|
dFe_dLi(1:3,o,1:3,p) = -dt*math_I3(o,p)*temp_33 ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j)
|
|
dFi_dLi(1:3,o,1:3,p) = -dt*math_I3(o,p)*invFi_current
|
|
enddo; enddo
|
|
do o=1,3; do p=1,3
|
|
dFi_dLi(1:3,1:3,o,p) = matmul(matmul(Fi_new,dFi_dLi(1:3,1:3,o,p)),Fi_new)
|
|
enddo; enddo
|
|
dRLi_dLi = math_identity2nd(9) &
|
|
- math_3333to99(math_mul3333xx3333(dLi_dS, math_mul3333xx3333(dS_dFe, dFe_dLi) + &
|
|
math_mul3333xx3333(dS_dFi, dFi_dLi))) &
|
|
- math_3333to99(math_mul3333xx3333(dLi_dFi, dFi_dLi))
|
|
work = math_33to9(residuumLi)
|
|
call dgesv(9,1,dRLi_dLi,9,devNull,work,9,ierr) ! solve dRLi/dLp * delta Li = -res for delta Li
|
|
if (ierr /= 0) then
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) then
|
|
write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST integrateStress >> failed on dR/dLi inversion at el ip ipc ', &
|
|
el,ip,ipc
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g)&
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
|
|
write(6,*)
|
|
write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST integrateStress >> dR_dLi',transpose(dRLi_dLi)
|
|
write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST integrateStress >> dFe_dLi',transpose(math_3333to99(dFe_dLi))
|
|
write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST integrateStress >> dS_dFi (cnst)',transpose(math_3333to99(dS_dFi))
|
|
write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST integrateStress >> dLi_dS (cnst)',transpose(math_3333to99(dLi_dS))
|
|
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> Li_constitutive',transpose(Li_constitutive)
|
|
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> Liguess',transpose(Liguess)
|
|
endif
|
|
endif
|
|
#endif
|
|
return
|
|
endif
|
|
|
|
deltaLi = - math_9to33(work)
|
|
endif
|
|
jacoCounterLi = jacoCounterLi + 1
|
|
|
|
Liguess = Liguess + steplengthLi * deltaLi
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
|
|
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> corrected Liguess by', transpose(deltaLi)
|
|
endif
|
|
#endif
|
|
enddo LiLoop
|
|
|
|
!* calculate new plastic and elastic deformation gradient
|
|
invFp_new = matmul(invFp_current,B)
|
|
invFp_new = invFp_new / math_det33(invFp_new)**(1.0_pReal/3.0_pReal) ! regularize
|
|
Fp_new = math_inv33(invFp_new)
|
|
failedInversionInvFp: if (all(dEq0(Fp_new))) then
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) then
|
|
write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST integrateStress >> failed on invFp_new inversion at el ip ipc ', &
|
|
el,ip,ipc
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) &
|
|
write(6,'(/,a,/,3(12x,3(f12.7,1x)/))') '<< CRYST integrateStress >> invFp_new',transpose(invFp_new)
|
|
endif
|
|
#endif
|
|
return
|
|
endif failedInversionInvFp
|
|
Fe_new = matmul(matmul(Fg_new,invFp_new),invFi_new)
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! stress integration was successful
|
|
integrateStress = .true.
|
|
crystallite_P (1:3,1:3,ipc,ip,el) = matmul(matmul(Fg_new,invFp_new),matmul(S,transpose(invFp_new)))
|
|
crystallite_S (1:3,1:3,ipc,ip,el) = S
|
|
crystallite_Lp (1:3,1:3,ipc,ip,el) = Lpguess
|
|
crystallite_Li (1:3,1:3,ipc,ip,el) = Liguess
|
|
crystallite_Fp (1:3,1:3,ipc,ip,el) = Fp_new
|
|
crystallite_Fi (1:3,1:3,ipc,ip,el) = Fi_new
|
|
crystallite_Fe (1:3,1:3,ipc,ip,el) = Fe_new
|
|
crystallite_invFp(1:3,1:3,ipc,ip,el) = invFp_new
|
|
crystallite_invFi(1:3,1:3,ipc,ip,el) = invFi_new
|
|
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite),debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
|
|
write(6,'(a,/)') '<< CRYST integrateStress >> successful integration'
|
|
write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST integrateStress >> P / MPa', &
|
|
transpose(crystallite_P(1:3,1:3,ipc,ip,el))*1.0e-6_pReal
|
|
write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST integrateStress >> Cauchy / MPa', &
|
|
matmul(crystallite_P(1:3,1:3,ipc,ip,el), transpose(Fg_new)) * 1.0e-6_pReal / math_det33(Fg_new)
|
|
write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST integrateStress >> Fe Lp Fe^-1', &
|
|
transpose(matmul(Fe_new, matmul(crystallite_Lp(1:3,1:3,ipc,ip,el), math_inv33(Fe_new))))
|
|
write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST integrateStress >> Fp',transpose(crystallite_Fp(1:3,1:3,ipc,ip,el))
|
|
write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST integrateStress >> Fi',transpose(crystallite_Fi(1:3,1:3,ipc,ip,el))
|
|
endif
|
|
#endif
|
|
|
|
end function integrateStress
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief integrate stress, state with adaptive 1st order explicit Euler method
|
|
!> using Fixed Point Iteration to adapt the stepsize
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine integrateStateFPI
|
|
|
|
integer :: &
|
|
NiterationState, & !< number of iterations in state loop
|
|
e, & !< element index in element loop
|
|
i, & !< integration point index in ip loop
|
|
g, & !< grain index in grain loop
|
|
p, &
|
|
c, &
|
|
s, &
|
|
sizeDotState
|
|
real(pReal) :: &
|
|
zeta
|
|
real(pReal), dimension(constitutive_plasticity_maxSizeDotState) :: &
|
|
residuum_plastic ! residuum for plastic state
|
|
real(pReal), dimension(constitutive_source_maxSizeDotState) :: &
|
|
residuum_source ! residuum for source state
|
|
logical :: &
|
|
doneWithIntegration
|
|
|
|
! --+>> PREGUESS FOR STATE <<+--
|
|
call update_dotState(1.0_pReal)
|
|
call update_state(1.0_pReal)
|
|
|
|
NiterationState = 0
|
|
doneWithIntegration = .false.
|
|
crystalliteLooping: do while (.not. doneWithIntegration .and. NiterationState < num%nState)
|
|
NiterationState = NiterationState + 1
|
|
|
|
#ifdef DEBUG
|
|
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0) &
|
|
write(6,'(a,i6)') '<< CRYST stateFPI >> state iteration ',NiterationState
|
|
#endif
|
|
|
|
! store previousDotState and previousDotState2
|
|
|
|
!$OMP PARALLEL DO PRIVATE(p,c)
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) then
|
|
p = material_phaseAt(g,e); c = material_phaseMemberAt(g,i,e)
|
|
|
|
plasticState(p)%previousDotState2(:,c) = merge(plasticState(p)%previousDotState(:,c),&
|
|
0.0_pReal,&
|
|
NiterationState > 1)
|
|
plasticState(p)%previousDotState (:,c) = plasticState(p)%dotState(:,c)
|
|
do s = 1, phase_Nsources(p)
|
|
sourceState(p)%p(s)%previousDotState2(:,c) = merge(sourceState(p)%p(s)%previousDotState(:,c),&
|
|
0.0_pReal, &
|
|
NiterationState > 1)
|
|
sourceState(p)%p(s)%previousDotState (:,c) = sourceState(p)%p(s)%dotState(:,c)
|
|
enddo
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
call update_dependentState
|
|
call update_stress(1.0_pReal)
|
|
call update_dotState(1.0_pReal)
|
|
|
|
!$OMP PARALLEL
|
|
!$OMP DO PRIVATE(sizeDotState,residuum_plastic,residuum_source,zeta,p,c)
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) then
|
|
p = material_phaseAt(g,e); c = material_phaseMemberAt(g,i,e)
|
|
sizeDotState = plasticState(p)%sizeDotState
|
|
|
|
zeta = damper(plasticState(p)%dotState (:,c), &
|
|
plasticState(p)%previousDotState (:,c), &
|
|
plasticState(p)%previousDotState2(:,c))
|
|
|
|
residuum_plastic(1:SizeDotState) = plasticState(p)%state (1:sizeDotState,c) &
|
|
- plasticState(p)%subState0(1:sizeDotState,c) &
|
|
- ( plasticState(p)%dotState (:,c) * zeta &
|
|
+ plasticState(p)%previousDotState(:,c) * (1.0_pReal-zeta) &
|
|
) * crystallite_subdt(g,i,e)
|
|
|
|
plasticState(p)%state(1:sizeDotState,c) = plasticState(p)%state(1:sizeDotState,c) &
|
|
- residuum_plastic(1:sizeDotState)
|
|
plasticState(p)%dotState(:,c) = plasticState(p)%dotState(:,c) * zeta &
|
|
+ plasticState(p)%previousDotState(:,c) * (1.0_pReal - zeta)
|
|
|
|
crystallite_converged(g,i,e) = converged(residuum_plastic(1:sizeDotState), &
|
|
plasticState(p)%state(1:sizeDotState,c), &
|
|
plasticState(p)%aTolState(1:sizeDotState))
|
|
|
|
|
|
do s = 1, phase_Nsources(p)
|
|
sizeDotState = sourceState(p)%p(s)%sizeDotState
|
|
|
|
zeta = damper(sourceState(p)%p(s)%dotState (:,c), &
|
|
sourceState(p)%p(s)%previousDotState (:,c), &
|
|
sourceState(p)%p(s)%previousDotState2(:,c))
|
|
|
|
residuum_source(1:sizeDotState) = sourceState(p)%p(s)%state (1:sizeDotState,c) &
|
|
- sourceState(p)%p(s)%subState0(1:sizeDotState,c) &
|
|
- ( sourceState(p)%p(s)%dotState (:,c) * zeta &
|
|
+ sourceState(p)%p(s)%previousDotState(:,c) * (1.0_pReal - zeta) &
|
|
) * crystallite_subdt(g,i,e)
|
|
|
|
sourceState(p)%p(s)%state(1:sizeDotState,c) = sourceState(p)%p(s)%state(1:sizeDotState,c) &
|
|
- residuum_source(1:sizeDotState)
|
|
sourceState(p)%p(s)%dotState(:,c) = sourceState(p)%p(s)%dotState(:,c) * zeta &
|
|
+ sourceState(p)%p(s)%previousDotState(:,c)* (1.0_pReal - zeta)
|
|
|
|
crystallite_converged(g,i,e) = &
|
|
crystallite_converged(g,i,e) .and. converged(residuum_source(1:sizeDotState), &
|
|
sourceState(p)%p(s)%state(1:sizeDotState,c), &
|
|
sourceState(p)%p(s)%aTolState(1:sizeDotState))
|
|
enddo
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP ENDDO
|
|
|
|
!$OMP DO
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
!$OMP FLUSH(crystallite_todo)
|
|
if (crystallite_todo(g,i,e) .and. crystallite_converged(g,i,e)) then ! converged and still alive...
|
|
crystallite_todo(g,i,e) = stateJump(g,i,e)
|
|
!$OMP FLUSH(crystallite_todo)
|
|
if (.not. crystallite_todo(g,i,e)) then ! if state jump fails, then convergence is broken
|
|
crystallite_converged(g,i,e) = .false.
|
|
if (.not. crystallite_localPlasticity(g,i,e)) then ! if broken non-local...
|
|
!$OMP CRITICAL (checkTodo)
|
|
crystallite_todo = crystallite_todo .and. crystallite_localPlasticity ! ...all non-locals skipped
|
|
!$OMP END CRITICAL (checkTodo)
|
|
endif
|
|
endif
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP ENDDO
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
if (any(plasticState(:)%nonlocal)) call nonlocalConvergenceCheck
|
|
|
|
|
|
! --- CHECK IF DONE WITH INTEGRATION ---
|
|
doneWithIntegration = .true.
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) then
|
|
doneWithIntegration = .false.
|
|
exit
|
|
endif
|
|
enddo; enddo
|
|
enddo
|
|
|
|
enddo crystalliteLooping
|
|
|
|
|
|
contains
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculate the damping for correction of state and dot state
|
|
!--------------------------------------------------------------------------------------------------
|
|
real(pReal) pure function damper(current,previous,previous2)
|
|
|
|
real(pReal), dimension(:), intent(in) ::&
|
|
current, previous, previous2
|
|
|
|
real(pReal) :: dot_prod12, dot_prod22
|
|
|
|
dot_prod12 = dot_product(current - previous, previous - previous2)
|
|
dot_prod22 = dot_product(previous - previous2, previous - previous2)
|
|
if ((dot_product(current,previous) < 0.0_pReal .or. dot_prod12 < 0.0_pReal) .and. dot_prod22 > 0.0_pReal) then
|
|
damper = 0.75_pReal + 0.25_pReal * tanh(2.0_pReal + 4.0_pReal * dot_prod12 / dot_prod22)
|
|
else
|
|
damper = 1.0_pReal
|
|
endif
|
|
|
|
end function damper
|
|
|
|
end subroutine integrateStateFPI
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief integrate state with 1st order explicit Euler method
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine integrateStateEuler
|
|
|
|
call update_dotState(1.0_pReal)
|
|
call update_state(1.0_pReal)
|
|
call update_deltaState
|
|
call update_dependentState
|
|
call update_stress(1.0_pReal)
|
|
call setConvergenceFlag
|
|
if (any(plasticState(:)%nonlocal)) call nonlocalConvergenceCheck
|
|
|
|
end subroutine integrateStateEuler
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief integrate stress, state with 1st order Euler method with adaptive step size
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine integrateStateAdaptiveEuler
|
|
|
|
integer :: &
|
|
e, & ! element index in element loop
|
|
i, & ! integration point index in ip loop
|
|
g, & ! grain index in grain loop
|
|
p, &
|
|
c, &
|
|
s, &
|
|
sizeDotState
|
|
|
|
! ToDo: MD: once all constitutives use allocate state, attach residuum arrays to the state in case of adaptive Euler
|
|
real(pReal), dimension(constitutive_plasticity_maxSizeDotState, &
|
|
homogenization_maxNgrains,discretization_nIP,discretization_nElem) :: &
|
|
residuum_plastic
|
|
real(pReal), dimension(constitutive_source_maxSizeDotState,&
|
|
maxval(phase_Nsources), &
|
|
homogenization_maxNgrains,discretization_nIP,discretization_nElem) :: &
|
|
residuum_source
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! contribution to state and relative residui and from Euler integration
|
|
call update_dotState(1.0_pReal)
|
|
|
|
!$OMP PARALLEL DO PRIVATE(sizeDotState,p,c)
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (crystallite_todo(g,i,e)) then
|
|
p = material_phaseAt(g,e); c = material_phaseMemberAt(g,i,e)
|
|
sizeDotState = plasticState(p)%sizeDotState
|
|
|
|
residuum_plastic(1:sizeDotState,g,i,e) = plasticState(p)%dotstate(1:sizeDotState,c) &
|
|
* (- 0.5_pReal * crystallite_subdt(g,i,e))
|
|
plasticState(p)%state(1:sizeDotState,c) = &
|
|
plasticState(p)%state(1:sizeDotState,c) + plasticState(p)%dotstate(1:sizeDotState,c) * crystallite_subdt(g,i,e) !ToDo: state, partitioned state?
|
|
do s = 1, phase_Nsources(p)
|
|
sizeDotState = sourceState(p)%p(s)%sizeDotState
|
|
|
|
residuum_source(1:sizeDotState,s,g,i,e) = sourceState(p)%p(s)%dotstate(1:sizeDotState,c) &
|
|
* (- 0.5_pReal * crystallite_subdt(g,i,e))
|
|
sourceState(p)%p(s)%state(1:sizeDotState,c) = &
|
|
sourceState(p)%p(s)%state(1:sizeDotState,c) + sourceState(p)%p(s)%dotstate(1:sizeDotState,c) * crystallite_subdt(g,i,e) !ToDo: state, partitioned state?
|
|
enddo
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
call update_deltaState
|
|
call update_dependentState
|
|
call update_stress(1.0_pReal)
|
|
call update_dotState(1.0_pReal)
|
|
|
|
!$OMP PARALLEL DO PRIVATE(sizeDotState,p,c)
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (crystallite_todo(g,i,e)) then
|
|
p = material_phaseAt(g,e); c = material_phaseMemberAt(g,i,e)
|
|
sizeDotState = plasticState(p)%sizeDotState
|
|
|
|
residuum_plastic(1:sizeDotState,g,i,e) = residuum_plastic(1:sizeDotState,g,i,e) &
|
|
+ 0.5_pReal * plasticState(p)%dotState(:,c) * crystallite_subdt(g,i,e)
|
|
|
|
crystallite_converged(g,i,e) = converged(residuum_plastic(1:sizeDotState,g,i,e), &
|
|
plasticState(p)%state(1:sizeDotState,c), &
|
|
plasticState(p)%aTolState(1:sizeDotState))
|
|
|
|
do s = 1, phase_Nsources(p)
|
|
sizeDotState = sourceState(p)%p(s)%sizeDotState
|
|
|
|
residuum_source(1:sizeDotState,s,g,i,e) = &
|
|
residuum_source(1:sizeDotState,s,g,i,e) + 0.5_pReal * sourceState(p)%p(s)%dotState(:,c) * crystallite_subdt(g,i,e)
|
|
|
|
crystallite_converged(g,i,e) = &
|
|
crystallite_converged(g,i,e) .and. converged(residuum_source(1:sizeDotState,s,g,i,e), &
|
|
sourceState(p)%p(s)%state(1:sizeDotState,c), &
|
|
sourceState(p)%p(s)%aTolState(1:sizeDotState))
|
|
enddo
|
|
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
if (any(plasticState(:)%nonlocal)) call nonlocalConvergenceCheck
|
|
|
|
end subroutine integrateStateAdaptiveEuler
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief integrate stress, state with 4th order explicit Runge Kutta method
|
|
! ToDo: This is totally BROKEN: RK4dotState is never used!!!
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine integrateStateRK4
|
|
|
|
real(pReal), dimension(4), parameter :: &
|
|
TIMESTEPFRACTION = [0.5_pReal, 0.5_pReal, 1.0_pReal, 1.0_pReal] ! factor giving the fraction of the original timestep used for Runge Kutta Integration
|
|
real(pReal), dimension(4), parameter :: &
|
|
WEIGHT = [1.0_pReal, 2.0_pReal, 2.0_pReal, 1.0_pReal/6.0_pReal] ! weight of slope used for Runge Kutta integration (final weight divided by 6)
|
|
|
|
integer :: e, & ! element index in element loop
|
|
i, & ! integration point index in ip loop
|
|
g, & ! grain index in grain loop
|
|
p, & ! phase loop
|
|
c, &
|
|
n, &
|
|
s
|
|
|
|
call update_dotState(1.0_pReal)
|
|
|
|
|
|
do n = 1,4
|
|
|
|
!$OMP PARALLEL DO PRIVATE(p,c)
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (crystallite_todo(g,i,e)) then
|
|
p = material_phaseAt(g,e); c = material_phaseMemberAt(g,i,e)
|
|
|
|
plasticState(p)%RK4dotState(:,c) = WEIGHT(n)*plasticState(p)%dotState(:,c) &
|
|
+ merge(plasticState(p)%RK4dotState(:,c),0.0_pReal,n>1)
|
|
do s = 1, phase_Nsources(p)
|
|
sourceState(p)%p(s)%RK4dotState(:,c) = WEIGHT(n)*sourceState(p)%p(s)%dotState(:,c) &
|
|
+ merge(sourceState(p)%p(s)%RK4dotState(:,c),0.0_pReal,n>1)
|
|
enddo
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
call update_state(TIMESTEPFRACTION(n))
|
|
call update_deltaState
|
|
call update_dependentState
|
|
call update_stress(TIMESTEPFRACTION(n))
|
|
! --- dot state and RK dot state---
|
|
|
|
first3steps: if (n < 4) then
|
|
call update_dotState(TIMESTEPFRACTION(n))
|
|
endif first3steps
|
|
|
|
enddo
|
|
|
|
call setConvergenceFlag
|
|
if (any(plasticState(:)%nonlocal)) call nonlocalConvergenceCheck
|
|
|
|
end subroutine integrateStateRK4
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief integrate stress, state with 5th order Runge-Kutta Cash-Karp method with
|
|
!> adaptive step size (use 5th order solution to advance = "local extrapolation")
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine integrateStateRKCK45
|
|
|
|
real(pReal), dimension(5,5), parameter :: &
|
|
A = reshape([&
|
|
.2_pReal, .075_pReal, .3_pReal, -11.0_pReal/54.0_pReal, 1631.0_pReal/55296.0_pReal, &
|
|
.0_pReal, .225_pReal, -.9_pReal, 2.5_pReal, 175.0_pReal/512.0_pReal, &
|
|
.0_pReal, .0_pReal, 1.2_pReal, -70.0_pReal/27.0_pReal, 575.0_pReal/13824.0_pReal, &
|
|
.0_pReal, .0_pReal, .0_pReal, 35.0_pReal/27.0_pReal, 44275.0_pReal/110592.0_pReal, &
|
|
.0_pReal, .0_pReal, .0_pReal, .0_pReal, 253.0_pReal/4096.0_pReal], &
|
|
[5,5], order=[2,1]) !< coefficients in Butcher tableau (used for preliminary integration in stages 2 to 6)
|
|
|
|
real(pReal), dimension(6), parameter :: &
|
|
B = &
|
|
[37.0_pReal/378.0_pReal, .0_pReal, 250.0_pReal/621.0_pReal, &
|
|
125.0_pReal/594.0_pReal, .0_pReal, 512.0_pReal/1771.0_pReal], & !< coefficients in Butcher tableau (used for final integration and error estimate)
|
|
DB = B - &
|
|
[2825.0_pReal/27648.0_pReal, .0_pReal, 18575.0_pReal/48384.0_pReal,&
|
|
13525.0_pReal/55296.0_pReal, 277.0_pReal/14336.0_pReal, 0.25_pReal] !< coefficients in Butcher tableau (used for final integration and error estimate)
|
|
|
|
real(pReal), dimension(5), parameter :: &
|
|
C = [0.2_pReal, 0.3_pReal, 0.6_pReal, 1.0_pReal, 0.875_pReal] !< coefficients in Butcher tableau (fractions of original time step in stages 2 to 6)
|
|
|
|
integer :: &
|
|
e, & ! element index in element loop
|
|
i, & ! integration point index in ip loop
|
|
g, & ! grain index in grain loop
|
|
stage, & ! stage index in integration stage loop
|
|
n, &
|
|
p, &
|
|
cc, &
|
|
s, &
|
|
sizeDotState
|
|
|
|
! ToDo: MD: once all constitutives use allocate state, attach residuum arrays to the state in case of RKCK45
|
|
|
|
real(pReal), dimension(constitutive_plasticity_maxSizeDotState, &
|
|
homogenization_maxNgrains,discretization_nIP,discretization_nElem) :: &
|
|
residuum_plastic ! relative residuum from evolution in microstructure
|
|
real(pReal), dimension(constitutive_source_maxSizeDotState, &
|
|
maxval(phase_Nsources), &
|
|
homogenization_maxNgrains,discretization_nIP,discretization_nElem) :: &
|
|
residuum_source ! relative residuum from evolution in microstructure
|
|
|
|
|
|
call update_dotState(1.0_pReal)
|
|
|
|
! --- SECOND TO SIXTH RUNGE KUTTA STEP ---
|
|
|
|
do stage = 1,5
|
|
|
|
! --- state update ---
|
|
|
|
!$OMP PARALLEL DO PRIVATE(p,cc)
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (crystallite_todo(g,i,e)) then
|
|
p = material_phaseAt(g,e); cc = material_phaseMemberAt(g,i,e)
|
|
|
|
plasticState(p)%RKCK45dotState(stage,:,cc) = plasticState(p)%dotState(:,cc)
|
|
plasticState(p)%dotState(:,cc) = A(1,stage) * plasticState(p)%RKCK45dotState(1,:,cc)
|
|
|
|
do s = 1, phase_Nsources(p)
|
|
sourceState(p)%p(s)%RKCK45dotState(stage,:,cc) = sourceState(p)%p(s)%dotState(:,cc)
|
|
sourceState(p)%p(s)%dotState(:,cc) = A(1,stage) * sourceState(p)%p(s)%RKCK45dotState(1,:,cc)
|
|
enddo
|
|
|
|
do n = 2, stage
|
|
plasticState(p)%dotState(:,cc) = plasticState(p)%dotState(:,cc) &
|
|
+ A(n,stage) * plasticState(p)%RKCK45dotState(n,:,cc)
|
|
do s = 1, phase_Nsources(p)
|
|
sourceState(p)%p(s)%dotState(:,cc) = sourceState(p)%p(s)%dotState(:,cc) &
|
|
+ A(n,stage) * sourceState(p)%p(s)%RKCK45dotState(n,:,cc)
|
|
enddo
|
|
enddo
|
|
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
call update_state(1.0_pReal) !MD: 1.0 correct?
|
|
call update_deltaState
|
|
call update_dependentState
|
|
call update_stress(C(stage))
|
|
call update_dotState(C(stage))
|
|
|
|
enddo
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! --- STATE UPDATE WITH ERROR ESTIMATE FOR STATE ---
|
|
|
|
!$OMP PARALLEL DO PRIVATE(sizeDotState,p,cc)
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (crystallite_todo(g,i,e)) then
|
|
p = material_phaseAt(g,e); cc = material_phaseMemberAt(g,i,e)
|
|
|
|
sizeDotState = plasticState(p)%sizeDotState
|
|
|
|
plasticState(p)%RKCK45dotState(6,:,cc) = plasticState (p)%dotState(:,cc)
|
|
|
|
residuum_plastic(1:sizeDotState,g,i,e) = &
|
|
matmul(transpose(plasticState(p)%RKCK45dotState(1:6,1:sizeDotState,cc)),DB) & ! why transpose? Better to transpose constant DB
|
|
* crystallite_subdt(g,i,e)
|
|
|
|
plasticState(p)%dotState(:,cc) = &
|
|
matmul(transpose(plasticState(p)%RKCK45dotState(1:6,1:sizeDotState,cc)), B) ! why transpose? Better to transpose constant B
|
|
|
|
do s = 1, phase_Nsources(p)
|
|
sizeDotState = sourceState(p)%p(s)%sizeDotState
|
|
|
|
sourceState(p)%p(s)%RKCK45dotState(6,:,cc) = sourceState(p)%p(s)%dotState(:,cc)
|
|
|
|
residuum_source(1:sizeDotState,s,g,i,e) = &
|
|
matmul(transpose(sourceState(p)%p(s)%RKCK45dotState(1:6,1:sizeDotState,cc)),DB) &
|
|
* crystallite_subdt(g,i,e)
|
|
|
|
sourceState(p)%p(s)%dotState(:,cc) = &
|
|
matmul(transpose(sourceState(p)%p(s)%RKCK45dotState(1:6,1:sizeDotState,cc)),B)
|
|
enddo
|
|
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
call update_state(1.0_pReal)
|
|
|
|
! --- relative residui and state convergence ---
|
|
|
|
!$OMP PARALLEL DO PRIVATE(sizeDotState,p,cc)
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (crystallite_todo(g,i,e)) then
|
|
p = material_phaseAt(g,e); cc = material_phaseMemberAt(g,i,e)
|
|
|
|
sizeDotState = plasticState(p)%sizeDotState
|
|
|
|
crystallite_todo(g,i,e) = converged(residuum_plastic(1:sizeDotState,g,i,e), &
|
|
plasticState(p)%state(1:sizeDotState,cc), &
|
|
plasticState(p)%aTolState(1:sizeDotState))
|
|
|
|
do s = 1, phase_Nsources(p)
|
|
sizeDotState = sourceState(p)%p(s)%sizeDotState
|
|
|
|
crystallite_todo(g,i,e) = &
|
|
crystallite_todo(g,i,e) .and. converged(residuum_source(1:sizeDotState,s,g,i,e), &
|
|
sourceState(p)%p(s)%state(1:sizeDotState,cc), &
|
|
sourceState(p)%p(s)%aTolState(1:sizeDotState))
|
|
enddo
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
call update_deltaState
|
|
call update_dependentState
|
|
call update_stress(1.0_pReal)
|
|
call setConvergenceFlag
|
|
if (any(plasticState(:)%nonlocal)) call nonlocalConvergenceCheck
|
|
|
|
end subroutine integrateStateRKCK45
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief sets convergence flag for nonlocal calculations
|
|
!> @detail one non-converged nonlocal sets all other nonlocals to non-converged to trigger cut back
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine nonlocalConvergenceCheck
|
|
|
|
if (any(.not. crystallite_converged .and. .not. crystallite_localPlasticity)) & ! any non-local not yet converged (or broken)...
|
|
where( .not. crystallite_localPlasticity) crystallite_converged = .false.
|
|
|
|
end subroutine nonlocalConvergenceCheck
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief Sets convergence flag based on "todo": every point that survived the integration (todo is
|
|
! still .true. is considered as converged
|
|
!> @details: For explicitEuler, RK4 and RKCK45, adaptive Euler and FPI have their on criteria
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine setConvergenceFlag
|
|
|
|
integer :: &
|
|
e, & !< element index in element loop
|
|
i, & !< integration point index in ip loop
|
|
g !< grain index in grain loop
|
|
|
|
!OMP DO PARALLEL PRIVATE
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
crystallite_converged(g,i,e) = crystallite_todo(g,i,e) .or. crystallite_converged(g,i,e) ! if still "to do" then converged per definition
|
|
enddo; enddo; enddo
|
|
!OMP END DO PARALLEL
|
|
|
|
end subroutine setConvergenceFlag
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief determines whether a point is converged
|
|
!--------------------------------------------------------------------------------------------------
|
|
logical pure function converged(residuum,state,aTol)
|
|
|
|
real(pReal), intent(in), dimension(:) ::&
|
|
residuum, state, aTol
|
|
real(pReal) :: &
|
|
rTol
|
|
|
|
rTol = num%rTol_crystalliteState
|
|
|
|
converged = all(abs(residuum) <= max(aTol, rTol*abs(state)))
|
|
|
|
end function converged
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief Standard forwarding of state as state = state0 + dotState * (delta t) comment seems wrong!
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine update_stress(timeFraction)
|
|
|
|
real(pReal), intent(in) :: &
|
|
timeFraction
|
|
integer :: &
|
|
e, & !< element index in element loop
|
|
i, & !< integration point index in ip loop
|
|
g
|
|
|
|
!$OMP PARALLEL DO
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
!$OMP FLUSH(crystallite_todo)
|
|
if (crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) then
|
|
crystallite_todo(g,i,e) = integrateStress(g,i,e,timeFraction)
|
|
!$OMP FLUSH(crystallite_todo)
|
|
if (.not. crystallite_todo(g,i,e) .and. .not. crystallite_localPlasticity(g,i,e)) then ! if broken non-local...
|
|
!$OMP CRITICAL (checkTodo)
|
|
crystallite_todo = crystallite_todo .and. crystallite_localPlasticity ! ...all non-locals skipped
|
|
!$OMP END CRITICAL (checkTodo)
|
|
endif
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
end subroutine update_stress
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief tbd
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine update_dependentState
|
|
use constitutive, only: &
|
|
constitutive_dependentState => constitutive_microstructure
|
|
|
|
integer :: e, & ! element index in element loop
|
|
i, & ! integration point index in ip loop
|
|
g ! grain index in grain loop
|
|
|
|
!$OMP PARALLEL DO
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) &
|
|
call constitutive_dependentState(crystallite_Fe(1:3,1:3,g,i,e), &
|
|
crystallite_Fp(1:3,1:3,g,i,e), &
|
|
g, i, e)
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
end subroutine update_dependentState
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief Standard forwarding of state as state = state0 + dotState * (delta t)
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine update_state(timeFraction)
|
|
|
|
real(pReal), intent(in) :: &
|
|
timeFraction
|
|
integer :: &
|
|
e, & !< element index in element loop
|
|
i, & !< integration point index in ip loop
|
|
g, & !< grain index in grain loop
|
|
p, &
|
|
c, &
|
|
s, &
|
|
mySize
|
|
|
|
!$OMP PARALLEL DO PRIVATE(mySize,p,c)
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
if (crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) then
|
|
p = material_phaseAt(g,e); c = material_phaseMemberAt(g,i,e)
|
|
|
|
mySize = plasticState(p)%sizeDotState
|
|
plasticState(p)%state(1:mySize,c) = plasticState(p)%subState0(1:mySize,c) &
|
|
+ plasticState(p)%dotState (1:mySize,c) &
|
|
* crystallite_subdt(g,i,e) * timeFraction
|
|
do s = 1, phase_Nsources(p)
|
|
mySize = sourceState(p)%p(s)%sizeDotState
|
|
sourceState(p)%p(s)%state(1:mySize,c) = sourceState(p)%p(s)%subState0(1:mySize,c) &
|
|
+ sourceState(p)%p(s)%dotState (1:mySize,c) &
|
|
* crystallite_subdt(g,i,e) * timeFraction
|
|
enddo
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
end subroutine update_state
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief triggers calculation of all new rates
|
|
!> if NaN occurs, crystallite_todo is set to FALSE. Any NaN in a nonlocal propagates to all others
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine update_dotState(timeFraction)
|
|
|
|
real(pReal), intent(in) :: &
|
|
timeFraction
|
|
integer :: &
|
|
e, & !< element index in element loop
|
|
i, & !< integration point index in ip loop
|
|
g, & !< grain index in grain loop
|
|
p, &
|
|
c, &
|
|
s
|
|
logical :: &
|
|
NaN, &
|
|
nonlocalStop
|
|
|
|
nonlocalStop = .false.
|
|
|
|
!$OMP PARALLEL DO PRIVATE (p,c,NaN)
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
!$OMP FLUSH(nonlocalStop)
|
|
if ((crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) .and. .not. nonlocalStop) then
|
|
call constitutive_collectDotState(crystallite_S(1:3,1:3,g,i,e), &
|
|
crystallite_Fe, &
|
|
crystallite_Fi(1:3,1:3,g,i,e), &
|
|
crystallite_Fp, &
|
|
crystallite_subdt(g,i,e)*timeFraction, g,i,e)
|
|
p = material_phaseAt(g,e); c = material_phaseMemberAt(g,i,e)
|
|
NaN = any(IEEE_is_NaN(plasticState(p)%dotState(:,c)))
|
|
do s = 1, phase_Nsources(p)
|
|
NaN = NaN .or. any(IEEE_is_NaN(sourceState(p)%p(s)%dotState(:,c)))
|
|
enddo
|
|
if (NaN) then
|
|
crystallite_todo(g,i,e) = .false. ! this one done (and broken)
|
|
if (.not. crystallite_localPlasticity(g,i,e)) nonlocalStop = .True.
|
|
endif
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
if (nonlocalStop) crystallite_todo = crystallite_todo .and. crystallite_localPlasticity
|
|
|
|
end subroutine update_DotState
|
|
|
|
|
|
subroutine update_deltaState
|
|
|
|
integer :: &
|
|
e, & !< element index in element loop
|
|
i, & !< integration point index in ip loop
|
|
g, & !< grain index in grain loop
|
|
p, &
|
|
mySize, &
|
|
myOffset, &
|
|
c, &
|
|
s
|
|
logical :: &
|
|
NaN, &
|
|
nonlocalStop
|
|
|
|
nonlocalStop = .false.
|
|
|
|
!$OMP PARALLEL DO PRIVATE(p,c,myOffset,mySize,NaN)
|
|
do e = FEsolving_execElem(1),FEsolving_execElem(2)
|
|
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
|
|
do g = 1,homogenization_Ngrains(material_homogenizationAt(e))
|
|
!$OMP FLUSH(nonlocalStop)
|
|
if ((crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) .and. .not. nonlocalStop) then
|
|
call constitutive_collectDeltaState(crystallite_S(1:3,1:3,g,i,e), &
|
|
crystallite_Fe(1:3,1:3,g,i,e), &
|
|
crystallite_Fi(1:3,1:3,g,i,e), &
|
|
g,i,e)
|
|
p = material_phaseAt(g,e); c = material_phaseMemberAt(g,i,e)
|
|
myOffset = plasticState(p)%offsetDeltaState
|
|
mySize = plasticState(p)%sizeDeltaState
|
|
NaN = any(IEEE_is_NaN(plasticState(p)%deltaState(1:mySize,c)))
|
|
|
|
if (.not. NaN) then
|
|
|
|
plasticState(p)%state(myOffset + 1: myOffset + mySize,c) = &
|
|
plasticState(p)%state(myOffset + 1: myOffset + mySize,c) + plasticState(p)%deltaState(1:mySize,c)
|
|
do s = 1, phase_Nsources(p)
|
|
myOffset = sourceState(p)%p(s)%offsetDeltaState
|
|
mySize = sourceState(p)%p(s)%sizeDeltaState
|
|
NaN = NaN .or. any(IEEE_is_NaN(sourceState(p)%p(s)%deltaState(1:mySize,c)))
|
|
|
|
if (.not. NaN) then
|
|
sourceState(p)%p(s)%state(myOffset + 1:myOffset + mySize,c) = &
|
|
sourceState(p)%p(s)%state(myOffset + 1:myOffset + mySize,c) + sourceState(p)%p(s)%deltaState(1:mySize,c)
|
|
endif
|
|
enddo
|
|
endif
|
|
|
|
crystallite_todo(g,i,e) = .not. NaN
|
|
if (.not. crystallite_todo(g,i,e)) then ! if state jump fails, then convergence is broken
|
|
crystallite_converged(g,i,e) = .false.
|
|
if (.not. crystallite_localPlasticity(g,i,e)) nonlocalStop = .true.
|
|
endif
|
|
endif
|
|
enddo; enddo; enddo
|
|
!$OMP END PARALLEL DO
|
|
if (nonlocalStop) crystallite_todo = crystallite_todo .and. crystallite_localPlasticity
|
|
|
|
end subroutine update_deltaState
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculates a jump in the state according to the current state and the current stress
|
|
!> returns true, if state jump was successfull or not needed. false indicates NaN in delta state
|
|
!--------------------------------------------------------------------------------------------------
|
|
logical function stateJump(ipc,ip,el)
|
|
|
|
integer, intent(in):: &
|
|
el, & ! element index
|
|
ip, & ! integration point index
|
|
ipc ! grain index
|
|
|
|
integer :: &
|
|
c, &
|
|
p, &
|
|
mySource, &
|
|
myOffset, &
|
|
mySize
|
|
|
|
c = material_phaseMemberAt(ipc,ip,el)
|
|
p = material_phaseAt(ipc,el)
|
|
|
|
call constitutive_collectDeltaState(crystallite_S(1:3,1:3,ipc,ip,el), &
|
|
crystallite_Fe(1:3,1:3,ipc,ip,el), &
|
|
crystallite_Fi(1:3,1:3,ipc,ip,el), &
|
|
ipc,ip,el)
|
|
|
|
myOffset = plasticState(p)%offsetDeltaState
|
|
mySize = plasticState(p)%sizeDeltaState
|
|
|
|
if( any(IEEE_is_NaN(plasticState(p)%deltaState(1:mySize,c)))) then ! NaN occured in deltaState
|
|
stateJump = .false.
|
|
return
|
|
endif
|
|
|
|
plasticState(p)%state(myOffset + 1:myOffset + mySize,c) = &
|
|
plasticState(p)%state(myOffset + 1:myOffset + mySize,c) + plasticState(p)%deltaState(1:mySize,c)
|
|
|
|
do mySource = 1, phase_Nsources(p)
|
|
myOffset = sourceState(p)%p(mySource)%offsetDeltaState
|
|
mySize = sourceState(p)%p(mySource)%sizeDeltaState
|
|
if (any(IEEE_is_NaN(sourceState(p)%p(mySource)%deltaState(1:mySize,c)))) then ! NaN occured in deltaState
|
|
stateJump = .false.
|
|
return
|
|
endif
|
|
sourceState(p)%p(mySource)%state(myOffset + 1: myOffset + mySize,c) = &
|
|
sourceState(p)%p(mySource)%state(myOffset + 1: myOffset + mySize,c) + sourceState(p)%p(mySource)%deltaState(1:mySize,c)
|
|
enddo
|
|
|
|
#ifdef DEBUG
|
|
if (any(dNeq0(plasticState(p)%deltaState(1:mySize,c))) &
|
|
.and. iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
|
|
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
|
|
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
|
|
write(6,'(a,i8,1x,i2,1x,i3, /)') '<< CRYST >> update state at el ip ipc ',el,ip,ipc
|
|
write(6,'(a,/,(12x,12(e12.5,1x)),/)') '<< CRYST >> deltaState', plasticState(p)%deltaState(1:mySize,c)
|
|
write(6,'(a,/,(12x,12(e12.5,1x)),/)') '<< CRYST >> new state', &
|
|
plasticState(p)%state(myOffset + 1 : &
|
|
myOffset + mySize,c)
|
|
endif
|
|
#endif
|
|
|
|
stateJump = .true.
|
|
|
|
end function stateJump
|
|
|
|
end module crystallite
|