diff --git a/code/config/numerics.config b/code/config/numerics.config index 325161c3c..3e0e14204 100644 --- a/code/config/numerics.config +++ b/code/config/numerics.config @@ -62,9 +62,10 @@ rotation_tol 1.0e-12 # tolerance of rotation specified in load fftw_plan_mode FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag itmax 20 # Maximum iteration number itmin 2 # Minimum iteration number +maxCutBack 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc) memory_efficient 1 # Precalculate Gamma-operator (81 double per point) update_gamma 0 # Update Gamma-operator with current dPdF (not possible if memory_efficient=1) divergence_correction 0 # Use dimension-independent divergence criterion -myspectralsolver AL # Type of spectral solver (AL-augmented lagrange, basic-basic) +myspectralsolver basic # Type of spectral solver (basic: basic, basicPETSc: basic with PETSc, AL: augmented Lagrange) myfilter none # Type of filtering method to mitigate Gibb's phenomenon (none, cosine, ...) petsc_options -snes_type ngmres -snes_ngmres_anderson -snes_view # PetSc solver options diff --git a/code/numerics.f90 b/code/numerics.f90 index 35caeeed9..df05ce6f5 100644 --- a/code/numerics.f90 +++ b/code/numerics.f90 @@ -26,71 +26,72 @@ use prec, only: pInt, pReal implicit none character(len=64), parameter, private ::& - numerics_configFile = 'numerics.config' ! name of configuration file + numerics_configFile = 'numerics.config' !< name of configuration file -integer(pInt) :: iJacoStiffness = 1_pInt, & ! frequency of stiffness update - iJacoLpresiduum = 1_pInt, & ! frequency of Jacobian update of residuum in Lp - nHomog = 20_pInt, & ! homogenization loop limit (only for debugging info, loop limit is determined by "subStepMinHomog") - nMPstate = 10_pInt, & ! materialpoint state loop limit - nCryst = 20_pInt, & ! crystallite loop limit (only for debugging info, loop limit is determined by "subStepMinCryst") - nState = 10_pInt, & ! state loop limit - nStress = 40_pInt, & ! stress loop limit - pert_method = 1_pInt, & ! method used in perturbation technique for tangent - numerics_integrationMode = 0_pInt ! integrationMode 1 = central solution ; integrationMode 2 = perturbation, Default 0: undefined, is not read from file -integer(pInt), dimension(2) :: numerics_integrator = 1_pInt ! method used for state integration (central & perturbed state), Default 1: fix-point iteration for both states -real(pReal) :: relevantStrain = 1.0e-7_pReal, & ! strain increment considered significant (used by crystallite to determine whether strain inc is considered significant) - defgradTolerance = 1.0e-7_pReal, & ! deviation of deformation gradient that is still allowed (used by CPFEM to determine outdated ffn1) - pert_Fg = 1.0e-7_pReal, & ! strain perturbation for FEM Jacobi - subStepMinCryst = 1.0e-3_pReal, & ! minimum (relative) size of sub-step allowed during cutback in crystallite - subStepMinHomog = 1.0e-3_pReal, & ! minimum (relative) size of sub-step allowed during cutback in homogenization - subStepSizeCryst = 0.25_pReal, & ! size of first substep when cutback in crystallite - subStepSizeHomog = 0.25_pReal, & ! size of first substep when cutback in homogenization - stepIncreaseCryst = 1.5_pReal, & ! increase of next substep size when previous substep converged in crystallite - stepIncreaseHomog = 1.5_pReal, & ! increase of next substep size when previous substep converged in homogenization - rTol_crystalliteState = 1.0e-6_pReal, & ! relative tolerance in crystallite state loop - rTol_crystalliteTemperature= 1.0e-6_pReal, & ! relative tolerance in crystallite temperature loop - rTol_crystalliteStress = 1.0e-6_pReal, & ! relative tolerance in crystallite stress loop - aTol_crystalliteStress = 1.0e-8_pReal, & ! absolute tolerance in crystallite stress loop, Default 1.0e-8: residuum is in Lp and hence strain is on this order +integer(pInt) :: iJacoStiffness = 1_pInt, & !< frequency of stiffness update + iJacoLpresiduum = 1_pInt, & !< frequency of Jacobian update of residuum in Lp + nHomog = 20_pInt, & !< homogenization loop limit (only for debugging info, loop limit is determined by "subStepMinHomog") + nMPstate = 10_pInt, & !< materialpoint state loop limit + nCryst = 20_pInt, & !< crystallite loop limit (only for debugging info, loop limit is determined by "subStepMinCryst") + nState = 10_pInt, & !< state loop limit + nStress = 40_pInt, & !< stress loop limit + pert_method = 1_pInt, & !< method used in perturbation technique for tangent + numerics_integrationMode = 0_pInt !< integrationMode 1 = central solution ; integrationMode 2 = perturbation, Default 0: undefined, is not read from file +integer(pInt), dimension(2) :: numerics_integrator = 1_pInt !< method used for state integration (central & perturbed state), Default 1: fix-point iteration for both states +real(pReal) :: relevantStrain = 1.0e-7_pReal, & !< strain increment considered significant (used by crystallite to determine whether strain inc is considered significant) + defgradTolerance = 1.0e-7_pReal, & !< deviation of deformation gradient that is still allowed (used by CPFEM to determine outdated ffn1) + pert_Fg = 1.0e-7_pReal, & !< strain perturbation for FEM Jacobi + subStepMinCryst = 1.0e-3_pReal, & !< minimum (relative) size of sub-step allowed during cutback in crystallite + subStepMinHomog = 1.0e-3_pReal, & !< minimum (relative) size of sub-step allowed during cutback in homogenization + subStepSizeCryst = 0.25_pReal, & !< size of first substep when cutback in crystallite + subStepSizeHomog = 0.25_pReal, & !< size of first substep when cutback in homogenization + stepIncreaseCryst = 1.5_pReal, & !< increase of next substep size when previous substep converged in crystallite + stepIncreaseHomog = 1.5_pReal, & !< increase of next substep size when previous substep converged in homogenization + rTol_crystalliteState = 1.0e-6_pReal, & !< relative tolerance in crystallite state loop + rTol_crystalliteTemperature= 1.0e-6_pReal, & !< relative tolerance in crystallite temperature loop + rTol_crystalliteStress = 1.0e-6_pReal, & !< relative tolerance in crystallite stress loop + aTol_crystalliteStress = 1.0e-8_pReal, & !< absolute tolerance in crystallite stress loop, Default 1.0e-8: residuum is in Lp and hence strain is on this order - absTol_RGC = 1.0e+4_pReal, & ! absolute tolerance of RGC residuum - relTol_RGC = 1.0e-3_pReal, & ! relative tolerance of RGC residuum - absMax_RGC = 1.0e+10_pReal, & ! absolute maximum of RGC residuum - relMax_RGC = 1.0e+2_pReal, & ! relative maximum of RGC residuum - pPert_RGC = 1.0e-7_pReal, & ! perturbation for computing RGC penalty tangent - xSmoo_RGC = 1.0e-5_pReal, & ! RGC penalty smoothing parameter (hyperbolic tangent) - viscPower_RGC = 1.0e+0_pReal, & ! power (sensitivity rate) of numerical viscosity in RGC scheme, Default 1.0e0: Newton viscosity (linear model) - viscModus_RGC = 0.0e+0_pReal, & ! stress modulus of RGC numerical viscosity, Default 0.0e0: No viscosity is applied - refRelaxRate_RGC = 1.0e-3_pReal, & ! reference relaxation rate in RGC viscosity - maxdRelax_RGC = 1.0e+0_pReal, & ! threshold of maximum relaxation vector increment (if exceed this then cutback) - maxVolDiscr_RGC = 1.0e-5_pReal, & ! threshold of maximum volume discrepancy allowed - volDiscrMod_RGC = 1.0e+12_pReal, & ! stiffness of RGC volume discrepancy (zero = without volume discrepancy constraint) - volDiscrPow_RGC = 5.0_pReal ! powerlaw penalty for volume discrepancy -logical :: analyticJaco = .false. ! use analytic Jacobian or perturbation, Default .false.: calculate Jacobian using perturbations + absTol_RGC = 1.0e+4_pReal, & !< absolute tolerance of RGC residuum + relTol_RGC = 1.0e-3_pReal, & !< relative tolerance of RGC residuum + absMax_RGC = 1.0e+10_pReal, & !< absolute maximum of RGC residuum + relMax_RGC = 1.0e+2_pReal, & !< relative maximum of RGC residuum + pPert_RGC = 1.0e-7_pReal, & !< perturbation for computing RGC penalty tangent + xSmoo_RGC = 1.0e-5_pReal, & !< RGC penalty smoothing parameter (hyperbolic tangent) + viscPower_RGC = 1.0e+0_pReal, & !< power (sensitivity rate) of numerical viscosity in RGC scheme, Default 1.0e0: Newton viscosity (linear model) + viscModus_RGC = 0.0e+0_pReal, & !< stress modulus of RGC numerical viscosity, Default 0.0e0: No viscosity is applied + refRelaxRate_RGC = 1.0e-3_pReal, & !< reference relaxation rate in RGC viscosity + maxdRelax_RGC = 1.0e+0_pReal, & !< threshold of maximum relaxation vector increment (if exceed this then cutback) + maxVolDiscr_RGC = 1.0e-5_pReal, & !< threshold of maximum volume discrepancy allowed + volDiscrMod_RGC = 1.0e+12_pReal, & !< stiffness of RGC volume discrepancy (zero = without volume discrepancy constraint) + volDiscrPow_RGC = 5.0_pReal !< powerlaw penalty for volume discrepancy +logical :: analyticJaco = .false. !< use analytic Jacobian or perturbation, Default .false.: calculate Jacobian using perturbations !* Random seeding parameters -integer(pInt) :: fixedSeed = 0_pInt ! fixed seeding for pseudo-random number generator, Default 0: use random seed +integer(pInt) :: fixedSeed = 0_pInt !< fixed seeding for pseudo-random number generator, Default 0: use random seed !* OpenMP variable -integer(pInt) :: DAMASK_NumThreadsInt = 0_pInt ! value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive +integer(pInt) :: DAMASK_NumThreadsInt = 0_pInt !< value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive !* spectral parameters: #ifdef Spectral -real(pReal) :: err_div_tol = 0.1_pReal, & ! Div(P)/avg(P)*meter - err_stress_tolrel = 0.01_pReal, & ! relative tolerance for fullfillment of stress BC, Default: 0.01 allowing deviation of 1% of maximum stress - err_stress_tolabs = huge(1.0_pReal), & ! absolute tolerance for fullfillment of stress BC, Default: 0.01 allowing deviation of 1% of maximum stress +real(pReal) :: err_div_tol = 0.1_pReal, & !< Div(P)/avg(P)*meter + err_stress_tolrel = 0.01_pReal, & !< relative tolerance for fullfillment of stress BC, Default: 0.01 allowing deviation of 1% of maximum stress + err_stress_tolabs = huge(1.0_pReal), & !< absolute tolerance for fullfillment of stress BC, Default: 0.01 allowing deviation of 1% of maximum stress err_f_tol = 1e-6_pReal, & err_p_tol = 1e-5_pReal, & - fftw_timelimit = -1.0_pReal, & ! sets the timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit - rotation_tol = 1.0e-12_pReal ! tolerance of rotation specified in loadcase, Default 1.0e-12: first guess -character(len=64) :: fftw_plan_mode = 'FFTW_PATIENT', & ! reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag - myspectralsolver = 'basic' , & ! spectral solution method - myfilter = 'none' ! spectral filtering method + fftw_timelimit = -1.0_pReal, & !< sets the timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit + rotation_tol = 1.0e-12_pReal !< tolerance of rotation specified in loadcase, Default 1.0e-12: first guess +character(len=64) :: fftw_plan_mode = 'FFTW_PATIENT', & !< reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag + myspectralsolver = 'basic' , & !< spectral solution method + myfilter = 'none' !< spectral filtering method character(len=1024) :: petsc_options = '-snes_type ngmres -snes_ngmres_anderson -snes_view' -integer(pInt) :: fftw_planner_flag = 32_pInt, & ! conversion of fftw_plan_mode to integer, basically what is usually done in the include file of fftw - itmax = 20_pInt, & ! maximum number of iterations - itmin = 2_pInt ! minimum number of iterations -logical :: memory_efficient = .true., & ! for fast execution (pre calculation of gamma_hat), Default .true.: do not precalculate - divergence_correction = .false., & ! correct divergence calculation in fourier space, Default .false.: no correction - update_gamma = .false. ! update gamma operator with current stiffness, Default .false.: use initial stiffness +integer(pInt) :: fftw_planner_flag = 32_pInt, & !< conversion of fftw_plan_mode to integer, basically what is usually done in the include file of fftw + itmax = 20_pInt, & !< maximum number of iterations + itmin = 2_pInt, & !< minimum number of iterations + maxCutBack = 3_pInt !< max number of cut backs +logical :: memory_efficient = .true., & !< for fast execution (pre calculation of gamma_hat), Default .true.: do not precalculate + divergence_correction = .false., & !< correct divergence calculation in fourier space, Default .false.: no correction + update_gamma = .false. !< update gamma operator with current stiffness, Default .false.: use initial stiffness #endif @@ -246,6 +247,8 @@ subroutine numerics_init itmax = IO_intValue(line,positions,2_pInt) case ('itmin') itmin = IO_intValue(line,positions,2_pInt) + case ('maxcutback') + maxCutBack = IO_intValue(line,positions,2_pInt) case ('memory_efficient') memory_efficient = IO_intValue(line,positions,2_pInt) > 0_pInt case ('fftw_timelimit') @@ -279,7 +282,7 @@ subroutine numerics_init case ('err_div_tol','err_stress_tolrel','err_stress_tolabs',& 'itmax', 'itmin','memory_efficient','fftw_timelimit','fftw_plan_mode','myspectralsolver', & 'rotation_tol','divergence_correction','update_gamma','petsc_options','myfilter', & - 'err_f_tol', 'err_p_tol') + 'err_f_tol', 'err_p_tol', 'maxcutback') call IO_warning(40_pInt,ext_msg=tag) #endif case default @@ -364,6 +367,7 @@ subroutine numerics_init write(6,'(a24,1x,i8)') ' itmax: ',itmax write(6,'(a24,1x,i8)') ' itmin: ',itmin + write(6,'(a24,1x,i8)') ' maxCutBack: ',maxCutBack write(6,'(a24,1x,L8)') ' memory_efficient: ',memory_efficient if(fftw_timelimit<0.0_pReal) then write(6,'(a24,1x,L8)') ' fftw_timelimit: ',.false. @@ -434,6 +438,7 @@ subroutine numerics_init if (err_stress_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_stress_tolabs') if (itmax <= 1.0_pInt) call IO_error(301_pInt,ext_msg='itmax') if (itmin > itmax .or. itmin < 1_pInt) call IO_error(301_pInt,ext_msg='itmin') + if (maxCutBack <= 1.0_pInt) call IO_error(301_pInt,ext_msg='maxCutBack') if (update_gamma .and. & .not. memory_efficient) call IO_error(error_ID = 847_pInt) #ifdef PETSc