Merge branch 'restructure-numerics' into 'development'

numerical parameters related to phase state and stress integration

See merge request damask/DAMASK!785

examples/config/numerics.yaml

@@ -71,19 +71,27 @@ mesh:
  eps_struct_atol: 1.0e-10 # absolute tolerance for mechanical equilibrium
  eps_struct_rtol: 1.0e-4 # relative tolerance for mechanical equilibrium
 
-crystallite:
- subStepMin: 1.0e-3 # minimum (relative) size of sub-step allowed during cutback in crystallite
- subStepSize: 0.25 # size of substep when cutback introduced in crystallite (value between 0 and 1)
- stepIncrease: 1.5 # increase of next substep size when previous substep converged in crystallite (value higher than 1)
- subStepSizeLp: 0.5 # size of first substep when cutback in Lp calculation
- subStepSizeLi: 0.5 # size of first substep when cutback in Li calculation
- nState: 10 # state loop limit
- nStress: 40 # stress loop limit
- rtol_State: 1.0e-6 # relative tolerance in crystallite state loop (abs tol provided by constitutive law)
- rtol_Stress: 1.0e-6 # relative tolerance in crystallite stress loop (Lp residuum)
- atol_Stress: 1.0e-8 # absolute tolerance in crystallite stress loop (Lp residuum!)
- integrator: FPI # integration method (FPI = Fixed Point Iteration, Euler = Euler, AdaptiveEuler = Adaptive Euler, RK4 = classical 4th order Runge-Kutta, RKCK45 = 5th order Runge-Kutta Cash-Karp)
- iJacoLpresiduum: 1 # frequency of Jacobian update of residuum in Lp
+phase:
+ mechanical:
+ r_cutback_min: 1.0e-3 # minimum (relative) size of step allowed during cutback in phase state calculation
+ r_cutback: 0.25 # factor to decrease size of step when cutback introduced in phase state calculation (value between 0 and 1)
+ r_increase: 1.5 # factor to increase size of next step when previous step converged in phase state calculation
+ eps_rel_state: 1.0e-6 # relative tolerance in phase state loop (abs tol provided by constitutive law)
+ N_iter_state_max: 10 # state loop limit
+
+ plastic:
+ r_linesearch_Lp: 0.5 # factor to decrease the step due to non-convergence in Lp calculation
+ eps_rel_Lp: 1.0e-6 # relative tolerance in Lp residuum
+ eps_abs_Lp: 1.0e-8 # absolute tolerance in Lp residuum
+ N_iter_Lp_max: 40 # stress loop limit for Lp
+ f_update_jacobi_Lp: 1 # frequency of Jacobian update of residuum in Lp
+ integrator_state: FPI # integration method (FPI = Fixed Point Iteration, Euler = Euler, AdaptiveEuler = Adaptive Euler, RK4 = classical 4th order Runge-Kutta, RKCK45 = 5th order Runge-Kutta Cash-Karp)
+ eigen:
+ r_linesearch_Li: 0.5 # factor to decrease the step due to non-convergence in Li calculation
+ eps_rel_Li: 1.0e-6 # relative tolerance in Li residuum
+ eps_abs_Li: 1.0e-8 # absolute tolerance in Li residuum
+ N_iter_Li_max: 40 # stress loop limit for Li
+ f_update_jacobi_Li: 1 # frequency of Jacobian update of residuum in Li
 
 commercialFEM:
  unitlength: 1 # physical length of one computational length unit

src/phase.f90

@@ -84,17 +84,21 @@ module phase
  type :: tNumerics
  integer :: &
  iJacoLpresiduum, & !< frequency of Jacobian update of residuum in Lp
+ iJacoLiresiduum, & !< frequency of Jacobian update of residuum in Li
  nState, & !< state loop limit
- nStress !< stress loop limit
+ nStress_Lp, & !< stress loop limit for Lp
+ nStress_Li !< stress loop limit for Li
  real(pREAL) :: &
- subStepMinCryst, & !< minimum (relative) size of sub-step allowed during cutback
- subStepSizeCryst, & !< size of first substep when cutback
- subStepSizeLp, & !< size of first substep when cutback in Lp calculation
- subStepSizeLi, & !< size of first substep when cutback in Li calculation
+ stepMinCryst, &  !< minimum (relative) size of sub-step allowed during cutback
+ stepSizeCryst, &  !< size of first substep when cutback
+ stepSizeLp, &  !< size of first substep when cutback in Lp calculation
+ stepSizeLi, &  !< size of first substep when cutback in Li calculation
  stepIncreaseCryst, & !< increase of next substep size when previous substep converged
- rtol_crystalliteState, & !< relative tolerance in state loop
- rtol_crystalliteStress, & !< relative tolerance in stress loop
- atol_crystalliteStress !< absolute tolerance in stress loop
+ rtol_crystalliteState, &
+ rtol_Lp, & !< relative tolerance in stress loop for Lp
+ atol_Lp, & !< absolute tolerance in stress loop for Lp
+ rtol_Li, & !< relative tolerance in stress loop for Li
+ atol_Li !< absolute tolerance in stress loop for Li
  end type tNumerics
 
  type(tNumerics) :: num ! numerics parameters. Better name?
@@ -108,8 +112,8 @@ module phase
  interface
 
 ! == cleaned:begin =================================================================================
- module subroutine mechanical_init(phases)
- type(tDict), pointer :: phases
+ module subroutine mechanical_init(phases,num_mech)
+ type(tDict), pointer :: phases, num_mech
  end subroutine mechanical_init
 
  module subroutine damage_init
@@ -404,7 +408,9 @@ subroutine phase_init
  ph, ce, co, ma
  type(tDict), pointer :: &
  phases, &
- phase
+ phase, &
+ num_phase, &
+ num_mech
  character(len=:), allocatable :: refs
 
 
@@ -443,7 +449,10 @@ subroutine phase_init
  phase_O(ph)%data = phase_O_0(ph)%data
  end do
 
- call mechanical_init(phases)
+ num_phase => config_numerics%get_dict('phase',defaultVal=emptyDict)
+ num_mech => num_phase%get_dict('mechanical', defaultVal=emptyDict)
+
+ call mechanical_init(phases,num_mech)
  call damage_init()
  call thermal_init(phases)
 
@@ -554,39 +563,8 @@ subroutine crystallite_init()
  el, & !< counter in element loop
  en, ph
  type(tDict), pointer :: &
- num_crystallite, &
+ num_phase, &
  phases
- character(len=:), allocatable :: extmsg
-
-
- num_crystallite => config_numerics%get_dict('crystallite',defaultVal=emptyDict)
-
- num%subStepMinCryst = num_crystallite%get_asReal ('subStepMin', defaultVal=1.0e-3_pREAL)
- num%subStepSizeCryst = num_crystallite%get_asReal ('subStepSize', defaultVal=0.25_pREAL)
- num%stepIncreaseCryst = num_crystallite%get_asReal ('stepIncrease', defaultVal=1.5_pREAL)
- num%subStepSizeLp = num_crystallite%get_asReal ('subStepSizeLp', defaultVal=0.5_pREAL)
- num%subStepSizeLi = num_crystallite%get_asReal ('subStepSizeLi', defaultVal=0.5_pREAL)
- num%rtol_crystalliteState = num_crystallite%get_asReal ('rtol_State', defaultVal=1.0e-6_pREAL)
- num%rtol_crystalliteStress = num_crystallite%get_asReal ('rtol_Stress', defaultVal=1.0e-6_pREAL)
- num%atol_crystalliteStress = num_crystallite%get_asReal ('atol_Stress', defaultVal=1.0e-8_pREAL)
- num%iJacoLpresiduum = num_crystallite%get_asInt ('iJacoLpresiduum', defaultVal=1)
- num%nState = num_crystallite%get_asInt ('nState', defaultVal=20)
- num%nStress = num_crystallite%get_asInt ('nStress', defaultVal=40)
-
- extmsg = ''
- if (num%subStepMinCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' subStepMinCryst'
- if (num%subStepSizeCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' subStepSizeCryst'
- if (num%stepIncreaseCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' stepIncreaseCryst'
- if (num%subStepSizeLp <= 0.0_pREAL) extmsg = trim(extmsg)//' subStepSizeLp'
- if (num%subStepSizeLi <= 0.0_pREAL) extmsg = trim(extmsg)//' subStepSizeLi'
- if (num%rtol_crystalliteState <= 0.0_pREAL) extmsg = trim(extmsg)//' rtol_crystalliteState'
- if (num%rtol_crystalliteStress <= 0.0_pREAL) extmsg = trim(extmsg)//' rtol_crystalliteStress'
- if (num%atol_crystalliteStress <= 0.0_pREAL) extmsg = trim(extmsg)//' atol_crystalliteStress'
- if (num%iJacoLpresiduum < 1) extmsg = trim(extmsg)//' iJacoLpresiduum'
- if (num%nState < 1) extmsg = trim(extmsg)//' nState'
- if (num%nStress < 1) extmsg = trim(extmsg)//' nStress'
-
- if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
 
  phases => config_material%get_dict('phase')