711 lines
47 KiB
Fortran
711 lines
47 KiB
Fortran
!--------------------------------------------------------------------------------------------------
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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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!> @brief Managing of parameters related to numerics
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!--------------------------------------------------------------------------------------------------
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module numerics
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use prec, only: &
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pInt, &
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pReal
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implicit none
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private
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#ifdef PETSc
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#include <petsc/finclude/petsc.h90>
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#endif
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character(len=64), parameter, private :: &
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numerics_CONFIGFILE = 'numerics.config' !< name of configuration file
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integer(pInt), protected, public :: &
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iJacoStiffness = 1_pInt, & !< frequency of stiffness update
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iJacoLpresiduum = 1_pInt, & !< frequency of Jacobian update of residuum in Lp
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nHomog = 20_pInt, & !< homogenization loop limit (only for debugging info, loop limit is determined by "subStepMinHomog")
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nMPstate = 10_pInt, & !< materialpoint state loop limit
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nCryst = 20_pInt, & !< crystallite loop limit (only for debugging info, loop limit is determined by "subStepMinCryst")
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nState = 10_pInt, & !< state loop limit
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nStress = 40_pInt, & !< stress loop limit
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pert_method = 1_pInt, & !< method used in perturbation technique for tangent
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fixedSeed = 0_pInt, & !< fixed seeding for pseudo-random number generator, Default 0: use random seed
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worldrank = 0_pInt, & !< MPI worldrank (/=0 for MPI simulations only)
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worldsize = 0_pInt !< MPI worldsize (/=0 for MPI simulations only)
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integer, protected, public :: &
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DAMASK_NumThreadsInt = 0 !< value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive
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integer(pInt), public :: &
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numerics_integrationMode = 0_pInt !< integrationMode 1 = central solution; integrationMode 2 = perturbation, Default 0: undefined, is not read from file
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integer(pInt), dimension(2) , protected, public :: &
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numerics_integrator = 1_pInt !< method used for state integration (central & perturbed state), Default 1: fix-point iteration for both states
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real(pReal), protected, public :: &
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relevantStrain = 1.0e-7_pReal, & !< strain increment considered significant (used by crystallite to determine whether strain inc is considered significant)
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defgradTolerance = 1.0e-7_pReal, & !< deviation of deformation gradient that is still allowed (used by CPFEM to determine outdated ffn1)
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pert_Fg = 1.0e-7_pReal, & !< strain perturbation for FEM Jacobi
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subStepMinCryst = 1.0e-3_pReal, & !< minimum (relative) size of sub-step allowed during cutback in crystallite
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subStepMinHomog = 1.0e-3_pReal, & !< minimum (relative) size of sub-step allowed during cutback in homogenization
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subStepSizeCryst = 0.25_pReal, & !< size of first substep when cutback in crystallite
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subStepSizeHomog = 0.25_pReal, & !< size of first substep when cutback in homogenization
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stepIncreaseCryst = 1.5_pReal, & !< increase of next substep size when previous substep converged in crystallite
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stepIncreaseHomog = 1.5_pReal, & !< increase of next substep size when previous substep converged in homogenization
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rTol_crystalliteState = 1.0e-6_pReal, & !< relative tolerance in crystallite state loop
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rTol_crystalliteStress = 1.0e-6_pReal, & !< relative tolerance in crystallite stress loop
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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
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numerics_unitlength = 1.0_pReal, & !< determines the physical length of one computational length unit
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absTol_RGC = 1.0e+4_pReal, & !< absolute tolerance of RGC residuum
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relTol_RGC = 1.0e-3_pReal, & !< relative tolerance of RGC residuum
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absMax_RGC = 1.0e+10_pReal, & !< absolute maximum of RGC residuum
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relMax_RGC = 1.0e+2_pReal, & !< relative maximum of RGC residuum
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pPert_RGC = 1.0e-7_pReal, & !< perturbation for computing RGC penalty tangent
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xSmoo_RGC = 1.0e-5_pReal, & !< RGC penalty smoothing parameter (hyperbolic tangent)
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viscPower_RGC = 1.0e+0_pReal, & !< power (sensitivity rate) of numerical viscosity in RGC scheme, Default 1.0e0: Newton viscosity (linear model)
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viscModus_RGC = 0.0e+0_pReal, & !< stress modulus of RGC numerical viscosity, Default 0.0e0: No viscosity is applied
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refRelaxRate_RGC = 1.0e-3_pReal, & !< reference relaxation rate in RGC viscosity
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maxdRelax_RGC = 1.0e+0_pReal, & !< threshold of maximum relaxation vector increment (if exceed this then cutback)
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maxVolDiscr_RGC = 1.0e-5_pReal, & !< threshold of maximum volume discrepancy allowed
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volDiscrMod_RGC = 1.0e+12_pReal, & !< stiffness of RGC volume discrepancy (zero = without volume discrepancy constraint)
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volDiscrPow_RGC = 5.0_pReal, & !< powerlaw penalty for volume discrepancy
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charLength = 1.0_pReal, & !< characteristic length scale for gradient problems
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residualStiffness = 1.0e-6_pReal !< non-zero residual damage
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logical, protected, public :: &
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usePingPong = .true., &
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numerics_timeSyncing = .false. !< flag indicating if time synchronization in crystallite is used for nonlocal plasticity
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!--------------------------------------------------------------------------------------------------
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! field parameters:
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real(pReal), protected, public :: &
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err_struct_tolAbs = 1.0e-10_pReal, & !< absolute tolerance for mechanical equilibrium
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err_struct_tolRel = 1.0e-4_pReal, & !< relative tolerance for mechanical equilibrium
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err_thermal_tolAbs = 1.0e-2_pReal, & !< absolute tolerance for thermal equilibrium
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err_thermal_tolRel = 1.0e-6_pReal, & !< relative tolerance for thermal equilibrium
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err_damage_tolAbs = 1.0e-2_pReal, & !< absolute tolerance for damage evolution
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err_damage_tolRel = 1.0e-6_pReal, & !< relative tolerance for damage evolution
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err_vacancyflux_tolAbs = 1.0e-8_pReal, & !< absolute tolerance for vacancy transport
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err_vacancyflux_tolRel = 1.0e-6_pReal, & !< relative tolerance for vacancy transport
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err_porosity_tolAbs = 1.0e-2_pReal, & !< absolute tolerance for porosity evolution
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err_porosity_tolRel = 1.0e-6_pReal, & !< relative tolerance for porosity evolution
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err_hydrogenflux_tolAbs = 1.0e-8_pReal, & !< absolute tolerance for hydrogen transport
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err_hydrogenflux_tolRel = 1.0e-6_pReal, & !< relative tolerance for hydrogen transport
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vacancyBoundPenalty = 1.0e+4_pReal, & !< penalty to enforce 0 < Cv < 1
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hydrogenBoundPenalty = 1.0e+4_pReal !< penalty to enforce 0 < Ch < 1
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integer(pInt), protected, public :: &
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itmax = 250_pInt, & !< maximum number of iterations
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itmin = 1_pInt, & !< minimum number of iterations
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stagItMax = 10_pInt, & !< max number of field level staggered iterations
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maxCutBack = 3_pInt, & !< max number of cut backs
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vacancyPolyOrder = 10_pInt, & !< order of polynomial approximation of entropic contribution to vacancy chemical potential
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hydrogenPolyOrder = 10_pInt !< order of polynomial approximation of entropic contribution to hydrogen chemical potential
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!--------------------------------------------------------------------------------------------------
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! spectral parameters:
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#ifdef Spectral
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real(pReal), protected, public :: &
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err_div_tolAbs = 1.0e-10_pReal, & !< absolute tolerance for equilibrium
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err_div_tolRel = 5.0e-4_pReal, & !< relative tolerance for equilibrium
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err_curl_tolAbs = 1.0e-10_pReal, & !< absolute tolerance for compatibility
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err_curl_tolRel = 5.0e-4_pReal, & !< relative tolerance for compatibility
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err_stress_tolAbs = 1.0e3_pReal, & !< absolute tolerance for fullfillment of stress BC
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err_stress_tolRel = 0.01_pReal, & !< relative tolerance for fullfillment of stress BC
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fftw_timelimit = -1.0_pReal, & !< sets the timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
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rotation_tol = 1.0e-12_pReal, & !< tolerance of rotation specified in loadcase, Default 1.0e-12: first guess
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polarAlpha = 1.0_pReal, & !< polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
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polarBeta = 1.0_pReal !< polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
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character(len=64), private :: &
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fftw_plan_mode = 'FFTW_PATIENT' !< reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag
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character(len=64), protected, public :: &
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spectral_solver = 'basicpetsc' , & !< spectral solution method
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spectral_derivative = 'fwbw_difference' !< spectral spatial derivative method
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character(len=1024), protected, public :: &
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petsc_defaultOptions = '-mech_snes_type ngmres &
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&-damage_snes_type ngmres &
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&-thermal_snes_type ngmres ', &
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petsc_options = ''
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integer(pInt), protected, public :: &
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fftw_planner_flag = 32_pInt, & !< conversion of fftw_plan_mode to integer, basically what is usually done in the include file of fftw
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continueCalculation = 0_pInt, & !< 0: exit if BVP solver does not converge, 1: continue calculation if BVP solver does not converge
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divergence_correction = 2_pInt !< correct divergence calculation in fourier space 0: no correction, 1: size scaled to 1, 2: size scaled to Npoints
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logical, protected, public :: &
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memory_efficient = .true., & !< for fast execution (pre calculation of gamma_hat), Default .true.: do not precalculate
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update_gamma = .false. !< update gamma operator with current stiffness, Default .false.: use initial stiffness
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#endif
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!--------------------------------------------------------------------------------------------------
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! FEM parameters:
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#ifdef FEM
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integer(pInt), protected, public :: &
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integrationOrder = 2_pInt, & !< order of quadrature rule required
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structOrder = 2_pInt, & !< order of displacement shape functions
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thermalOrder = 2_pInt, & !< order of temperature field shape functions
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damageOrder = 2_pInt, & !< order of damage field shape functions
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vacancyfluxOrder = 2_pInt, & !< order of vacancy concentration and chemical potential field shape functions
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porosityOrder = 2_pInt, & !< order of porosity field shape functions
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hydrogenfluxOrder = 2_pInt !< order of hydrogen concentration and chemical potential field shape functions
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logical, protected, public :: &
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BBarStabilisation = .false.
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character(len=4096), protected, public :: &
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petsc_defaultOptions = '-mech_snes_type newtonls &
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&-mech_snes_linesearch_type cp &
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&-mech_snes_ksp_ew &
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&-mech_snes_ksp_ew_rtol0 0.01 &
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&-mech_snes_ksp_ew_rtolmax 0.01 &
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&-mech_ksp_type fgmres &
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&-mech_ksp_max_it 25 &
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&-mech_pc_type ml &
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&-mech_mg_levels_ksp_type chebyshev &
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&-mech_mg_levels_pc_type sor &
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&-mech_pc_ml_nullspace user &
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&-damage_snes_type vinewtonrsls &
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&-damage_snes_atol 1e-8 &
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&-damage_ksp_type preonly &
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&-damage_ksp_max_it 25 &
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&-damage_pc_type cholesky &
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&-damage_pc_factor_mat_solver_package mumps &
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&-thermal_snes_type newtonls &
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&-thermal_snes_linesearch_type cp &
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&-thermal_ksp_type fgmres &
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&-thermal_ksp_max_it 25 &
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&-thermal_snes_atol 1e-3 &
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&-thermal_pc_type hypre &
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&-vacancy_snes_type newtonls &
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&-vacancy_snes_linesearch_type cp &
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&-vacancy_snes_atol 1e-9 &
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&-vacancy_ksp_type fgmres &
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&-vacancy_ksp_max_it 25 &
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&-vacancy_pc_type ml &
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&-vacancy_mg_levels_ksp_type chebyshev &
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&-vacancy_mg_levels_pc_type sor &
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&-porosity_snes_type newtonls &
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&-porosity_snes_atol 1e-8 &
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&-porosity_ksp_type fgmres &
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&-porosity_ksp_max_it 25 &
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&-porosity_pc_type hypre &
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&-hydrogen_snes_type newtonls &
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&-hydrogen_snes_linesearch_type cp &
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&-hydrogen_snes_atol 1e-9 &
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&-hydrogen_ksp_type fgmres &
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&-hydrogen_ksp_max_it 25 &
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&-hydrogen_pc_type ml &
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&-hydrogen_mg_levels_ksp_type chebyshev &
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&-hydrogen_mg_levels_pc_type sor ', &
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petsc_options = ''
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#endif
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public :: numerics_init
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contains
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!--------------------------------------------------------------------------------------------------
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!> @brief reads in parameters from numerics.config and sets openMP related parameters. Also does
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! a sanity check
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!--------------------------------------------------------------------------------------------------
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subroutine numerics_init
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use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
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use IO, only: &
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IO_read, &
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IO_error, &
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IO_open_file_stat, &
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IO_isBlank, &
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IO_stringPos, &
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IO_stringValue, &
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IO_lc, &
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IO_floatValue, &
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IO_intValue, &
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IO_warning, &
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IO_timeStamp, &
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IO_EOF
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#if defined(Spectral) || defined(FEM)
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!$ use OMP_LIB, only: omp_set_num_threads ! Use the standard conforming module file for omp if using the spectral solver
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implicit none
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#else
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implicit none
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!$ include "omp_lib.h" ! use the not F90 standard conforming include file to prevent crashes with some versions of MSC.Marc
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#endif
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integer(pInt), parameter :: FILEUNIT = 300_pInt
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!$ integer :: gotDAMASK_NUM_THREADS = 1
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integer :: i, ierr ! no pInt
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integer(pInt), allocatable, dimension(:) :: chunkPos
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character(len=65536) :: &
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tag ,&
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line
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!$ character(len=6) DAMASK_NumThreadsString ! environment variable DAMASK_NUM_THREADS
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external :: &
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MPI_Comm_rank, &
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MPI_Comm_size, &
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MPI_Abort
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#ifdef PETSc
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call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,ierr);CHKERRQ(ierr)
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call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,ierr);CHKERRQ(ierr)
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#endif
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write(6,'(/,a)') ' <<<+- numerics init -+>>>'
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write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
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#include "compilation_info.f90"
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!$ call GET_ENVIRONMENT_VARIABLE(NAME='DAMASK_NUM_THREADS',VALUE=DAMASK_NumThreadsString,STATUS=gotDAMASK_NUM_THREADS) ! get environment variable DAMASK_NUM_THREADS...
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!$ if(gotDAMASK_NUM_THREADS /= 0) then ! could not get number of threads, set it to 1
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!$ call IO_warning(35_pInt,ext_msg='BEGIN:'//DAMASK_NumThreadsString//':END')
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!$ DAMASK_NumThreadsInt = 1
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!$ else
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!$ read(DAMASK_NumThreadsString,'(i6)') DAMASK_NumThreadsInt ! read as integer
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!$ if (DAMASK_NumThreadsInt < 1) DAMASK_NumThreadsInt = 1 ! in case of string conversion fails, set it to one
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!$ endif
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!$ call omp_set_num_threads(DAMASK_NumThreadsInt) ! set number of threads for parallel execution
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!--------------------------------------------------------------------------------------------------
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! try to open the config file
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fileExists: if(IO_open_file_stat(FILEUNIT,numerics_configFile)) then
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mainProcess2: if (worldrank == 0) then
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write(6,'(a,/)') ' using values from config file'
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flush(6)
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endif mainProcess2
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!--------------------------------------------------------------------------------------------------
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! read variables from config file and overwrite default parameters if keyword is present
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line = ''
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do while (trim(line) /= IO_EOF) ! read thru sections of phase part
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line = IO_read(FILEUNIT)
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do i=1,len(line)
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if(line(i:i) == '=') line(i:i) = ' ' ! also allow keyword = value version
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enddo
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if (IO_isBlank(line)) cycle ! skip empty lines
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chunkPos = IO_stringPos(line)
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tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key
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select case(tag)
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case ('relevantstrain')
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relevantStrain = IO_floatValue(line,chunkPos,2_pInt)
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case ('defgradtolerance')
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defgradTolerance = IO_floatValue(line,chunkPos,2_pInt)
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case ('ijacostiffness')
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iJacoStiffness = IO_intValue(line,chunkPos,2_pInt)
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case ('ijacolpresiduum')
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iJacoLpresiduum = IO_intValue(line,chunkPos,2_pInt)
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case ('pert_fg')
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pert_Fg = IO_floatValue(line,chunkPos,2_pInt)
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case ('pert_method')
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pert_method = IO_intValue(line,chunkPos,2_pInt)
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case ('nhomog')
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nHomog = IO_intValue(line,chunkPos,2_pInt)
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case ('nmpstate')
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nMPstate = IO_intValue(line,chunkPos,2_pInt)
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case ('ncryst')
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nCryst = IO_intValue(line,chunkPos,2_pInt)
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case ('nstate')
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nState = IO_intValue(line,chunkPos,2_pInt)
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case ('nstress')
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nStress = IO_intValue(line,chunkPos,2_pInt)
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case ('substepmincryst')
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subStepMinCryst = IO_floatValue(line,chunkPos,2_pInt)
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case ('substepsizecryst')
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subStepSizeCryst = IO_floatValue(line,chunkPos,2_pInt)
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case ('stepincreasecryst')
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stepIncreaseCryst = IO_floatValue(line,chunkPos,2_pInt)
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case ('substepminhomog')
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subStepMinHomog = IO_floatValue(line,chunkPos,2_pInt)
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case ('substepsizehomog')
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subStepSizeHomog = IO_floatValue(line,chunkPos,2_pInt)
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case ('stepincreasehomog')
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stepIncreaseHomog = IO_floatValue(line,chunkPos,2_pInt)
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case ('rtol_crystallitestate')
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rTol_crystalliteState = IO_floatValue(line,chunkPos,2_pInt)
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case ('rtol_crystallitestress')
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rTol_crystalliteStress = IO_floatValue(line,chunkPos,2_pInt)
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case ('atol_crystallitestress')
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aTol_crystalliteStress = IO_floatValue(line,chunkPos,2_pInt)
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case ('integrator')
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numerics_integrator(1) = IO_intValue(line,chunkPos,2_pInt)
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case ('integratorstiffness')
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numerics_integrator(2) = IO_intValue(line,chunkPos,2_pInt)
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case ('usepingpong')
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usepingpong = IO_intValue(line,chunkPos,2_pInt) > 0_pInt
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case ('timesyncing')
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numerics_timeSyncing = IO_intValue(line,chunkPos,2_pInt) > 0_pInt
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case ('unitlength')
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numerics_unitlength = IO_floatValue(line,chunkPos,2_pInt)
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!--------------------------------------------------------------------------------------------------
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! RGC parameters
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case ('atol_rgc')
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absTol_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('rtol_rgc')
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relTol_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('amax_rgc')
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absMax_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('rmax_rgc')
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relMax_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('perturbpenalty_rgc')
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pPert_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('relevantmismatch_rgc')
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xSmoo_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('viscositypower_rgc')
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viscPower_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('viscositymodulus_rgc')
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viscModus_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('refrelaxationrate_rgc')
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refRelaxRate_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('maxrelaxation_rgc')
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maxdRelax_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('maxvoldiscrepancy_rgc')
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maxVolDiscr_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('voldiscrepancymod_rgc')
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volDiscrMod_RGC = IO_floatValue(line,chunkPos,2_pInt)
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case ('discrepancypower_rgc')
|
|
volDiscrPow_RGC = IO_floatValue(line,chunkPos,2_pInt)
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! random seeding parameter
|
|
case ('fixed_seed')
|
|
fixedSeed = IO_intValue(line,chunkPos,2_pInt)
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! gradient parameter
|
|
case ('charlength')
|
|
charLength = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('residualstiffness')
|
|
residualStiffness = IO_floatValue(line,chunkPos,2_pInt)
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! field parameters
|
|
case ('err_struct_tolabs')
|
|
err_struct_tolAbs = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_struct_tolrel')
|
|
err_struct_tolRel = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_thermal_tolabs')
|
|
err_thermal_tolabs = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_thermal_tolrel')
|
|
err_thermal_tolrel = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_damage_tolabs')
|
|
err_damage_tolabs = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_damage_tolrel')
|
|
err_damage_tolrel = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_vacancyflux_tolabs')
|
|
err_vacancyflux_tolabs = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_vacancyflux_tolrel')
|
|
err_vacancyflux_tolrel = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_porosity_tolabs')
|
|
err_porosity_tolabs = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_porosity_tolrel')
|
|
err_porosity_tolrel = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_hydrogenflux_tolabs')
|
|
err_hydrogenflux_tolabs = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_hydrogenflux_tolrel')
|
|
err_hydrogenflux_tolrel = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('vacancyboundpenalty')
|
|
vacancyBoundPenalty = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('hydrogenboundpenalty')
|
|
hydrogenBoundPenalty = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('itmax')
|
|
itmax = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('itmin')
|
|
itmin = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('maxcutback')
|
|
maxCutBack = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('maxstaggerediter')
|
|
stagItMax = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('vacancypolyorder')
|
|
vacancyPolyOrder = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('hydrogenpolyorder')
|
|
hydrogenPolyOrder = IO_intValue(line,chunkPos,2_pInt)
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! spectral parameters
|
|
#ifdef Spectral
|
|
case ('err_div_tolabs')
|
|
err_div_tolAbs = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_div_tolrel')
|
|
err_div_tolRel = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_stress_tolrel')
|
|
err_stress_tolrel = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_stress_tolabs')
|
|
err_stress_tolabs = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('continuecalculation')
|
|
continueCalculation = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('memory_efficient')
|
|
memory_efficient = IO_intValue(line,chunkPos,2_pInt) > 0_pInt
|
|
case ('fftw_timelimit')
|
|
fftw_timelimit = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('fftw_plan_mode')
|
|
fftw_plan_mode = IO_lc(IO_stringValue(line,chunkPos,2_pInt))
|
|
case ('spectralderivative')
|
|
spectral_derivative = IO_lc(IO_stringValue(line,chunkPos,2_pInt))
|
|
case ('divergence_correction')
|
|
divergence_correction = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('update_gamma')
|
|
update_gamma = IO_intValue(line,chunkPos,2_pInt) > 0_pInt
|
|
case ('petsc_options')
|
|
petsc_options = trim(line(chunkPos(4):))
|
|
case ('spectralsolver','myspectralsolver')
|
|
spectral_solver = IO_lc(IO_stringValue(line,chunkPos,2_pInt))
|
|
case ('err_curl_tolabs')
|
|
err_curl_tolAbs = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('err_curl_tolrel')
|
|
err_curl_tolRel = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('polaralpha')
|
|
polarAlpha = IO_floatValue(line,chunkPos,2_pInt)
|
|
case ('polarbeta')
|
|
polarBeta = IO_floatValue(line,chunkPos,2_pInt)
|
|
#else
|
|
case ('err_div_tolabs','err_div_tolrel','err_stress_tolrel','err_stress_tolabs',& ! found spectral parameter for FEM build
|
|
'memory_efficient','fftw_timelimit','fftw_plan_mode', &
|
|
'divergence_correction','update_gamma','spectralfilter','myfilter', &
|
|
'err_curl_tolabs','err_curl_tolrel', &
|
|
'polaralpha','polarbeta')
|
|
call IO_warning(40_pInt,ext_msg=tag)
|
|
#endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! FEM parameters
|
|
#ifdef FEM
|
|
case ('integrationorder')
|
|
integrationorder = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('structorder')
|
|
structorder = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('thermalorder')
|
|
thermalorder = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('damageorder')
|
|
damageorder = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('vacancyfluxorder')
|
|
vacancyfluxOrder = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('porosityorder')
|
|
porosityOrder = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('hydrogenfluxorder')
|
|
hydrogenfluxOrder = IO_intValue(line,chunkPos,2_pInt)
|
|
case ('petsc_options')
|
|
petsc_options = trim(line(chunkPos(4):))
|
|
case ('bbarstabilisation')
|
|
BBarStabilisation = IO_intValue(line,chunkPos,2_pInt) > 0_pInt
|
|
#else
|
|
case ('integrationorder','structorder','thermalorder', 'damageorder','vacancyfluxorder', &
|
|
'porosityorder','hydrogenfluxorder','bbarstabilisation')
|
|
call IO_warning(40_pInt,ext_msg=tag)
|
|
#endif
|
|
case default ! found unknown keyword
|
|
call IO_error(300_pInt,ext_msg=tag)
|
|
endselect
|
|
enddo
|
|
close(FILEUNIT)
|
|
|
|
else fileExists
|
|
write(6,'(a,/)') ' using standard values'
|
|
flush(6)
|
|
endif fileExists
|
|
|
|
#ifdef Spectral
|
|
select case(IO_lc(fftw_plan_mode)) ! setting parameters for the plan creation of FFTW. Basically a translation from fftw3.f
|
|
case('estimate','fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution
|
|
fftw_planner_flag = 64_pInt
|
|
case('measure','fftw_measure')
|
|
fftw_planner_flag = 0_pInt
|
|
case('patient','fftw_patient')
|
|
fftw_planner_flag= 32_pInt
|
|
case('exhaustive','fftw_exhaustive')
|
|
fftw_planner_flag = 8_pInt
|
|
case default
|
|
call IO_warning(warning_ID=47_pInt,ext_msg=trim(IO_lc(fftw_plan_mode)))
|
|
fftw_planner_flag = 32_pInt
|
|
end select
|
|
#endif
|
|
|
|
numerics_timeSyncing = numerics_timeSyncing .and. all(numerics_integrator==2_pInt) ! timeSyncing only allowed for explicit Euler integrator
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! writing parameters to output
|
|
write(6,'(a24,1x,es8.1)') ' relevantStrain: ',relevantStrain
|
|
write(6,'(a24,1x,es8.1)') ' defgradTolerance: ',defgradTolerance
|
|
write(6,'(a24,1x,i8)') ' iJacoStiffness: ',iJacoStiffness
|
|
write(6,'(a24,1x,i8)') ' iJacoLpresiduum: ',iJacoLpresiduum
|
|
write(6,'(a24,1x,es8.1)') ' pert_Fg: ',pert_Fg
|
|
write(6,'(a24,1x,i8)') ' pert_method: ',pert_method
|
|
write(6,'(a24,1x,i8)') ' nCryst: ',nCryst
|
|
write(6,'(a24,1x,es8.1)') ' subStepMinCryst: ',subStepMinCryst
|
|
write(6,'(a24,1x,es8.1)') ' subStepSizeCryst: ',subStepSizeCryst
|
|
write(6,'(a24,1x,es8.1)') ' stepIncreaseCryst: ',stepIncreaseCryst
|
|
write(6,'(a24,1x,i8)') ' nState: ',nState
|
|
write(6,'(a24,1x,i8)') ' nStress: ',nStress
|
|
write(6,'(a24,1x,es8.1)') ' rTol_crystalliteState: ',rTol_crystalliteState
|
|
write(6,'(a24,1x,es8.1)') ' rTol_crystalliteStress: ',rTol_crystalliteStress
|
|
write(6,'(a24,1x,es8.1)') ' aTol_crystalliteStress: ',aTol_crystalliteStress
|
|
write(6,'(a24,2(1x,i8))') ' integrator: ',numerics_integrator
|
|
write(6,'(a24,1x,L8)') ' timeSyncing: ',numerics_timeSyncing
|
|
write(6,'(a24,1x,L8)') ' use ping pong scheme: ',usepingpong
|
|
write(6,'(a24,1x,es8.1,/)')' unitlength: ',numerics_unitlength
|
|
|
|
write(6,'(a24,1x,i8)') ' nHomog: ',nHomog
|
|
write(6,'(a24,1x,es8.1)') ' subStepMinHomog: ',subStepMinHomog
|
|
write(6,'(a24,1x,es8.1)') ' subStepSizeHomog: ',subStepSizeHomog
|
|
write(6,'(a24,1x,es8.1)') ' stepIncreaseHomog: ',stepIncreaseHomog
|
|
write(6,'(a24,1x,i8,/)') ' nMPstate: ',nMPstate
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! RGC parameters
|
|
write(6,'(a24,1x,es8.1)') ' aTol_RGC: ',absTol_RGC
|
|
write(6,'(a24,1x,es8.1)') ' rTol_RGC: ',relTol_RGC
|
|
write(6,'(a24,1x,es8.1)') ' aMax_RGC: ',absMax_RGC
|
|
write(6,'(a24,1x,es8.1)') ' rMax_RGC: ',relMax_RGC
|
|
write(6,'(a24,1x,es8.1)') ' perturbPenalty_RGC: ',pPert_RGC
|
|
write(6,'(a24,1x,es8.1)') ' relevantMismatch_RGC: ',xSmoo_RGC
|
|
write(6,'(a24,1x,es8.1)') ' viscosityrate_RGC: ',viscPower_RGC
|
|
write(6,'(a24,1x,es8.1)') ' viscositymodulus_RGC: ',viscModus_RGC
|
|
write(6,'(a24,1x,es8.1)') ' maxrelaxation_RGC: ',maxdRelax_RGC
|
|
write(6,'(a24,1x,es8.1)') ' maxVolDiscrepancy_RGC: ',maxVolDiscr_RGC
|
|
write(6,'(a24,1x,es8.1)') ' volDiscrepancyMod_RGC: ',volDiscrMod_RGC
|
|
write(6,'(a24,1x,es8.1,/)') ' discrepancyPower_RGC: ',volDiscrPow_RGC
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! Random seeding parameter
|
|
write(6,'(a24,1x,i16,/)') ' fixed_seed: ',fixedSeed
|
|
if (fixedSeed <= 0_pInt) &
|
|
write(6,'(a,/)') ' No fixed Seed: Random is random!'
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! gradient parameter
|
|
write(6,'(a24,1x,es8.1)') ' charLength: ',charLength
|
|
write(6,'(a24,1x,es8.1)') ' residualStiffness: ',residualStiffness
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! openMP parameter
|
|
!$ write(6,'(a24,1x,i8,/)') ' number of threads: ',DAMASK_NumThreadsInt
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! field parameters
|
|
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,i8)') ' maxStaggeredIter: ',stagItMax
|
|
write(6,'(a24,1x,i8)') ' vacancyPolyOrder: ',vacancyPolyOrder
|
|
write(6,'(a24,1x,i8)') ' hydrogenPolyOrder: ',hydrogenPolyOrder
|
|
write(6,'(a24,1x,es8.1)') ' err_struct_tolAbs: ',err_struct_tolAbs
|
|
write(6,'(a24,1x,es8.1)') ' err_struct_tolRel: ',err_struct_tolRel
|
|
write(6,'(a24,1x,es8.1)') ' err_thermal_tolabs: ',err_thermal_tolabs
|
|
write(6,'(a24,1x,es8.1)') ' err_thermal_tolrel: ',err_thermal_tolrel
|
|
write(6,'(a24,1x,es8.1)') ' err_damage_tolabs: ',err_damage_tolabs
|
|
write(6,'(a24,1x,es8.1)') ' err_damage_tolrel: ',err_damage_tolrel
|
|
write(6,'(a24,1x,es8.1)') ' err_vacancyflux_tolabs: ',err_vacancyflux_tolabs
|
|
write(6,'(a24,1x,es8.1)') ' err_vacancyflux_tolrel: ',err_vacancyflux_tolrel
|
|
write(6,'(a24,1x,es8.1)') ' err_porosity_tolabs: ',err_porosity_tolabs
|
|
write(6,'(a24,1x,es8.1)') ' err_porosity_tolrel: ',err_porosity_tolrel
|
|
write(6,'(a24,1x,es8.1)') ' err_hydrogenflux_tolabs:',err_hydrogenflux_tolabs
|
|
write(6,'(a24,1x,es8.1)') ' err_hydrogenflux_tolrel:',err_hydrogenflux_tolrel
|
|
write(6,'(a24,1x,es8.1)') ' vacancyBoundPenalty: ',vacancyBoundPenalty
|
|
write(6,'(a24,1x,es8.1)') ' hydrogenBoundPenalty: ',hydrogenBoundPenalty
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! spectral parameters
|
|
#ifdef Spectral
|
|
write(6,'(a24,1x,i8)') ' continueCalculation: ',continueCalculation
|
|
write(6,'(a24,1x,L8)') ' memory_efficient: ',memory_efficient
|
|
write(6,'(a24,1x,i8)') ' divergence_correction: ',divergence_correction
|
|
write(6,'(a24,1x,a)') ' spectral_derivative: ',trim(spectral_derivative)
|
|
if(fftw_timelimit<0.0_pReal) then
|
|
write(6,'(a24,1x,L8)') ' fftw_timelimit: ',.false.
|
|
else
|
|
write(6,'(a24,1x,es8.1)') ' fftw_timelimit: ',fftw_timelimit
|
|
endif
|
|
write(6,'(a24,1x,a)') ' fftw_plan_mode: ',trim(fftw_plan_mode)
|
|
write(6,'(a24,1x,i8)') ' fftw_planner_flag: ',fftw_planner_flag
|
|
write(6,'(a24,1x,L8,/)') ' update_gamma: ',update_gamma
|
|
write(6,'(a24,1x,es8.1)') ' err_stress_tolAbs: ',err_stress_tolAbs
|
|
write(6,'(a24,1x,es8.1)') ' err_stress_tolRel: ',err_stress_tolRel
|
|
write(6,'(a24,1x,es8.1)') ' err_div_tolAbs: ',err_div_tolAbs
|
|
write(6,'(a24,1x,es8.1)') ' err_div_tolRel: ',err_div_tolRel
|
|
write(6,'(a24,1x,es8.1)') ' err_curl_tolAbs: ',err_curl_tolAbs
|
|
write(6,'(a24,1x,es8.1)') ' err_curl_tolRel: ',err_curl_tolRel
|
|
write(6,'(a24,1x,es8.1)') ' polarAlpha: ',polarAlpha
|
|
write(6,'(a24,1x,es8.1)') ' polarBeta: ',polarBeta
|
|
write(6,'(a24,1x,a)') ' spectral solver: ',trim(spectral_solver)
|
|
write(6,'(a24,1x,a)') ' PETSc_options: ',trim(petsc_defaultOptions)//' '//trim(petsc_options)
|
|
#endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! spectral parameters
|
|
#ifdef FEM
|
|
write(6,'(a24,1x,i8)') ' integrationOrder: ',integrationOrder
|
|
write(6,'(a24,1x,i8)') ' structOrder: ',structOrder
|
|
write(6,'(a24,1x,i8)') ' thermalOrder: ',thermalOrder
|
|
write(6,'(a24,1x,i8)') ' damageOrder: ',damageOrder
|
|
write(6,'(a24,1x,i8)') ' vacancyfluxOrder: ',vacancyfluxOrder
|
|
write(6,'(a24,1x,i8)') ' porosityOrder: ',porosityOrder
|
|
write(6,'(a24,1x,i8)') ' hydrogenfluxOrder: ',hydrogenfluxOrder
|
|
write(6,'(a24,1x,a)') ' PETSc_options: ',trim(petsc_defaultOptions)//' '//trim(petsc_options)
|
|
write(6,'(a24,1x,L8)') ' B-Bar stabilisation: ',BBarStabilisation
|
|
#endif
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! sanity checks
|
|
if (relevantStrain <= 0.0_pReal) call IO_error(301_pInt,ext_msg='relevantStrain')
|
|
if (defgradTolerance <= 0.0_pReal) call IO_error(301_pInt,ext_msg='defgradTolerance')
|
|
if (iJacoStiffness < 1_pInt) call IO_error(301_pInt,ext_msg='iJacoStiffness')
|
|
if (iJacoLpresiduum < 1_pInt) call IO_error(301_pInt,ext_msg='iJacoLpresiduum')
|
|
if (pert_Fg <= 0.0_pReal) call IO_error(301_pInt,ext_msg='pert_Fg')
|
|
if (pert_method <= 0_pInt .or. pert_method >= 4_pInt) &
|
|
call IO_error(301_pInt,ext_msg='pert_method')
|
|
if (nHomog < 1_pInt) call IO_error(301_pInt,ext_msg='nHomog')
|
|
if (nMPstate < 1_pInt) call IO_error(301_pInt,ext_msg='nMPstate')
|
|
if (nCryst < 1_pInt) call IO_error(301_pInt,ext_msg='nCryst')
|
|
if (nState < 1_pInt) call IO_error(301_pInt,ext_msg='nState')
|
|
if (nStress < 1_pInt) call IO_error(301_pInt,ext_msg='nStress')
|
|
if (subStepMinCryst <= 0.0_pReal) call IO_error(301_pInt,ext_msg='subStepMinCryst')
|
|
if (subStepSizeCryst <= 0.0_pReal) call IO_error(301_pInt,ext_msg='subStepSizeCryst')
|
|
if (stepIncreaseCryst <= 0.0_pReal) call IO_error(301_pInt,ext_msg='stepIncreaseCryst')
|
|
if (subStepMinHomog <= 0.0_pReal) call IO_error(301_pInt,ext_msg='subStepMinHomog')
|
|
if (subStepSizeHomog <= 0.0_pReal) call IO_error(301_pInt,ext_msg='subStepSizeHomog')
|
|
if (stepIncreaseHomog <= 0.0_pReal) call IO_error(301_pInt,ext_msg='stepIncreaseHomog')
|
|
if (rTol_crystalliteState <= 0.0_pReal) call IO_error(301_pInt,ext_msg='rTol_crystalliteState')
|
|
if (rTol_crystalliteStress <= 0.0_pReal) call IO_error(301_pInt,ext_msg='rTol_crystalliteStress')
|
|
if (aTol_crystalliteStress <= 0.0_pReal) call IO_error(301_pInt,ext_msg='aTol_crystalliteStress')
|
|
if (any(numerics_integrator <= 0_pInt) .or. any(numerics_integrator >= 6_pInt)) &
|
|
call IO_error(301_pInt,ext_msg='integrator')
|
|
if (numerics_unitlength <= 0.0_pReal) call IO_error(301_pInt,ext_msg='unitlength')
|
|
if (absTol_RGC <= 0.0_pReal) call IO_error(301_pInt,ext_msg='absTol_RGC')
|
|
if (relTol_RGC <= 0.0_pReal) call IO_error(301_pInt,ext_msg='relTol_RGC')
|
|
if (absMax_RGC <= 0.0_pReal) call IO_error(301_pInt,ext_msg='absMax_RGC')
|
|
if (relMax_RGC <= 0.0_pReal) call IO_error(301_pInt,ext_msg='relMax_RGC')
|
|
if (pPert_RGC <= 0.0_pReal) call IO_error(301_pInt,ext_msg='pPert_RGC')
|
|
if (xSmoo_RGC <= 0.0_pReal) call IO_error(301_pInt,ext_msg='xSmoo_RGC')
|
|
if (viscPower_RGC < 0.0_pReal) call IO_error(301_pInt,ext_msg='viscPower_RGC')
|
|
if (viscModus_RGC < 0.0_pReal) call IO_error(301_pInt,ext_msg='viscModus_RGC')
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if (refRelaxRate_RGC <= 0.0_pReal) call IO_error(301_pInt,ext_msg='refRelaxRate_RGC')
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if (maxdRelax_RGC <= 0.0_pReal) call IO_error(301_pInt,ext_msg='maxdRelax_RGC')
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if (maxVolDiscr_RGC <= 0.0_pReal) call IO_error(301_pInt,ext_msg='maxVolDiscr_RGC')
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if (volDiscrMod_RGC < 0.0_pReal) call IO_error(301_pInt,ext_msg='volDiscrMod_RGC')
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if (volDiscrPow_RGC <= 0.0_pReal) call IO_error(301_pInt,ext_msg='volDiscrPw_RGC')
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if (residualStiffness < 0.0_pReal) call IO_error(301_pInt,ext_msg='residualStiffness')
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if (itmax <= 1_pInt) call IO_error(301_pInt,ext_msg='itmax')
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if (itmin > itmax .or. itmin < 1_pInt) call IO_error(301_pInt,ext_msg='itmin')
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if (maxCutBack < 0_pInt) call IO_error(301_pInt,ext_msg='maxCutBack')
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if (stagItMax < 0_pInt) call IO_error(301_pInt,ext_msg='maxStaggeredIter')
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if (vacancyPolyOrder < 0_pInt) call IO_error(301_pInt,ext_msg='vacancyPolyOrder')
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if (err_struct_tolRel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_struct_tolRel')
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if (err_struct_tolAbs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_struct_tolAbs')
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if (err_thermal_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_thermal_tolabs')
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if (err_thermal_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_thermal_tolrel')
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if (err_damage_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_damage_tolabs')
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if (err_damage_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_damage_tolrel')
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if (err_vacancyflux_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_vacancyflux_tolabs')
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if (err_vacancyflux_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_vacancyflux_tolrel')
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if (err_porosity_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_porosity_tolabs')
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if (err_porosity_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_porosity_tolrel')
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if (err_hydrogenflux_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_hydrogenflux_tolabs')
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if (err_hydrogenflux_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_hydrogenflux_tolrel')
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#ifdef Spectral
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if (continueCalculation /= 0_pInt .and. &
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continueCalculation /= 1_pInt) call IO_error(301_pInt,ext_msg='continueCalculation')
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if (divergence_correction < 0_pInt .or. &
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divergence_correction > 2_pInt) call IO_error(301_pInt,ext_msg='divergence_correction')
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|
if (update_gamma .and. &
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|
.not. memory_efficient) call IO_error(error_ID = 847_pInt)
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if (err_stress_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_stress_tolRel')
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if (err_stress_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_stress_tolAbs')
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if (err_div_tolRel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_div_tolRel')
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if (err_div_tolAbs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_div_tolAbs')
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if (err_curl_tolRel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_curl_tolRel')
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if (err_curl_tolAbs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_curl_tolAbs')
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if (polarAlpha <= 0.0_pReal .or. &
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|
polarAlpha > 2.0_pReal) call IO_error(301_pInt,ext_msg='polarAlpha')
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if (polarBeta < 0.0_pReal .or. &
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polarBeta > 2.0_pReal) call IO_error(301_pInt,ext_msg='polarBeta')
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#endif
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end subroutine numerics_init
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end module numerics
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