430 lines
26 KiB
Fortran
430 lines
26 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
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use IO
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#ifdef PETSc
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#include <petsc/finclude/petscsys.h>
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use petscsys
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#endif
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!$ use OMP_LIB
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implicit none
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private
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integer, protected, public :: &
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iJacoStiffness = 1, & !< frequency of stiffness update
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nMPstate = 10, & !< materialpoint state loop limit
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randomSeed = 0, & !< fixed seeding for pseudo-random number generator, Default 0: use random seed
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worldrank = 0, & !< MPI worldrank (/=0 for MPI simulations only)
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worldsize = 1, & !< MPI worldsize (/=1 for MPI simulations only)
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numerics_integrator = 1 !< method used for state integration Default 1: fix-point iteration
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integer(4), 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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real(pReal), protected, public :: &
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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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subStepMinHomog = 1.0e-3_pReal, & !< minimum (relative) size of sub-step allowed during cutback in homogenization
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subStepSizeHomog = 0.25_pReal, & !< size of first substep when cutback in homogenization
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stepIncreaseHomog = 1.5_pReal, & !< increase of next substep size when previous substep converged in homogenization
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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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!--------------------------------------------------------------------------------------------------
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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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integer, protected, public :: &
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itmax = 250, & !< maximum number of iterations
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itmin = 1, & !< minimum number of iterations
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stagItMax = 10, & !< max number of field level staggered iterations
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maxCutBack = 3 !< max number of cut backs
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!--------------------------------------------------------------------------------------------------
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! spectral parameters:
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#ifdef Grid
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real(pReal), protected, public :: &
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err_div_tolAbs = 1.0e-4_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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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=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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logical, protected, public :: &
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continueCalculation = .false. !< false:exit if BVP solver does not converge, true: continue calculation despite BVP solver not converging
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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, protected, public :: &
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integrationOrder = 2, & !< order of quadrature rule required
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structOrder = 2 !< order of displacement 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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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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!$ integer :: gotDAMASK_NUM_THREADS = 1
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integer :: i,j, ierr
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integer, allocatable, dimension(:) :: chunkPos
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character(len=pStringLen), dimension(:), allocatable :: fileContent
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character(len=pStringLen) :: &
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tag ,&
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line
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logical :: fexist
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!$ character(len=6) DAMASK_NumThreadsString ! environment variable DAMASK_NUM_THREADS
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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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!$ 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,ext_msg='BEGIN:'//DAMASK_NumThreadsString//':END')
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!$ DAMASK_NumThreadsInt = 1_4
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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_4) DAMASK_NumThreadsInt = 1_4 ! 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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inquire(file='numerics.config', exist=fexist)
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fileExists: if (fexist) then
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write(6,'(a,/)') ' using values from config file'
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flush(6)
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fileContent = IO_read_ASCII('numerics.config')
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do j=1, size(fileContent)
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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 = fileContent(j)
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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)) ! extract key
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select case(tag)
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case ('defgradtolerance')
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defgradTolerance = IO_floatValue(line,chunkPos,2)
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case ('ijacostiffness')
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iJacoStiffness = IO_intValue(line,chunkPos,2)
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case ('nmpstate')
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nMPstate = IO_intValue(line,chunkPos,2)
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case ('substepminhomog')
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subStepMinHomog = IO_floatValue(line,chunkPos,2)
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case ('substepsizehomog')
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subStepSizeHomog = IO_floatValue(line,chunkPos,2)
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case ('stepincreasehomog')
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stepIncreaseHomog = IO_floatValue(line,chunkPos,2)
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case ('integrator')
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numerics_integrator = IO_intValue(line,chunkPos,2)
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case ('usepingpong')
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usepingpong = IO_intValue(line,chunkPos,2) > 0
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case ('unitlength')
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numerics_unitlength = IO_floatValue(line,chunkPos,2)
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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)
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case ('rtol_rgc')
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relTol_RGC = IO_floatValue(line,chunkPos,2)
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case ('amax_rgc')
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absMax_RGC = IO_floatValue(line,chunkPos,2)
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case ('rmax_rgc')
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relMax_RGC = IO_floatValue(line,chunkPos,2)
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case ('perturbpenalty_rgc')
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pPert_RGC = IO_floatValue(line,chunkPos,2)
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case ('relevantmismatch_rgc')
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xSmoo_RGC = IO_floatValue(line,chunkPos,2)
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case ('viscositypower_rgc')
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viscPower_RGC = IO_floatValue(line,chunkPos,2)
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case ('viscositymodulus_rgc')
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viscModus_RGC = IO_floatValue(line,chunkPos,2)
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case ('refrelaxationrate_rgc')
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refRelaxRate_RGC = IO_floatValue(line,chunkPos,2)
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case ('maxrelaxation_rgc')
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maxdRelax_RGC = IO_floatValue(line,chunkPos,2)
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case ('maxvoldiscrepancy_rgc')
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maxVolDiscr_RGC = IO_floatValue(line,chunkPos,2)
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case ('voldiscrepancymod_rgc')
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volDiscrMod_RGC = IO_floatValue(line,chunkPos,2)
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case ('discrepancypower_rgc')
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volDiscrPow_RGC = IO_floatValue(line,chunkPos,2)
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!--------------------------------------------------------------------------------------------------
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! random seeding parameter
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case ('random_seed','fixed_seed')
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randomSeed = IO_intValue(line,chunkPos,2)
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!--------------------------------------------------------------------------------------------------
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! gradient parameter
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case ('charlength')
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charLength = IO_floatValue(line,chunkPos,2)
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case ('residualstiffness')
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residualStiffness = IO_floatValue(line,chunkPos,2)
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!--------------------------------------------------------------------------------------------------
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! field parameters
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case ('err_struct_tolabs')
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err_struct_tolAbs = IO_floatValue(line,chunkPos,2)
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case ('err_struct_tolrel')
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err_struct_tolRel = IO_floatValue(line,chunkPos,2)
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case ('err_thermal_tolabs')
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err_thermal_tolabs = IO_floatValue(line,chunkPos,2)
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case ('err_thermal_tolrel')
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err_thermal_tolrel = IO_floatValue(line,chunkPos,2)
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case ('err_damage_tolabs')
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err_damage_tolabs = IO_floatValue(line,chunkPos,2)
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case ('err_damage_tolrel')
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err_damage_tolrel = IO_floatValue(line,chunkPos,2)
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case ('itmax')
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itmax = IO_intValue(line,chunkPos,2)
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case ('itmin')
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itmin = IO_intValue(line,chunkPos,2)
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case ('maxcutback')
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maxCutBack = IO_intValue(line,chunkPos,2)
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case ('maxstaggerediter')
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stagItMax = IO_intValue(line,chunkPos,2)
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!--------------------------------------------------------------------------------------------------
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! spectral parameters
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#ifdef Grid
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case ('err_div_tolabs')
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err_div_tolAbs = IO_floatValue(line,chunkPos,2)
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case ('err_div_tolrel')
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err_div_tolRel = IO_floatValue(line,chunkPos,2)
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case ('err_stress_tolrel')
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err_stress_tolrel = IO_floatValue(line,chunkPos,2)
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case ('err_stress_tolabs')
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err_stress_tolabs = IO_floatValue(line,chunkPos,2)
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case ('continuecalculation')
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continueCalculation = IO_intValue(line,chunkPos,2) > 0
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case ('petsc_options')
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petsc_options = trim(line(chunkPos(4):))
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case ('err_curl_tolabs')
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err_curl_tolAbs = IO_floatValue(line,chunkPos,2)
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case ('err_curl_tolrel')
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err_curl_tolRel = IO_floatValue(line,chunkPos,2)
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case ('polaralpha')
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polarAlpha = IO_floatValue(line,chunkPos,2)
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case ('polarbeta')
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polarBeta = IO_floatValue(line,chunkPos,2)
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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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case ('integrationorder')
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integrationorder = IO_intValue(line,chunkPos,2)
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case ('structorder')
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structorder = IO_intValue(line,chunkPos,2)
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case ('petsc_options')
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petsc_options = trim(line(chunkPos(4):))
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case ('bbarstabilisation')
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BBarStabilisation = IO_intValue(line,chunkPos,2) > 0
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#endif
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end select
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enddo
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else fileExists
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write(6,'(a,/)') ' using standard values'
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flush(6)
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endif fileExists
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!--------------------------------------------------------------------------------------------------
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! writing parameters to output
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write(6,'(a24,1x,es8.1)') ' defgradTolerance: ',defgradTolerance
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write(6,'(a24,1x,i8)') ' iJacoStiffness: ',iJacoStiffness
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write(6,'(a24,1x,i8)') ' integrator: ',numerics_integrator
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write(6,'(a24,1x,L8)') ' use ping pong scheme: ',usepingpong
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write(6,'(a24,1x,es8.1,/)')' unitlength: ',numerics_unitlength
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write(6,'(a24,1x,es8.1)') ' subStepMinHomog: ',subStepMinHomog
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write(6,'(a24,1x,es8.1)') ' subStepSizeHomog: ',subStepSizeHomog
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write(6,'(a24,1x,es8.1)') ' stepIncreaseHomog: ',stepIncreaseHomog
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write(6,'(a24,1x,i8,/)') ' nMPstate: ',nMPstate
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!--------------------------------------------------------------------------------------------------
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! RGC parameters
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write(6,'(a24,1x,es8.1)') ' aTol_RGC: ',absTol_RGC
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write(6,'(a24,1x,es8.1)') ' rTol_RGC: ',relTol_RGC
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write(6,'(a24,1x,es8.1)') ' aMax_RGC: ',absMax_RGC
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write(6,'(a24,1x,es8.1)') ' rMax_RGC: ',relMax_RGC
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write(6,'(a24,1x,es8.1)') ' perturbPenalty_RGC: ',pPert_RGC
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write(6,'(a24,1x,es8.1)') ' relevantMismatch_RGC: ',xSmoo_RGC
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write(6,'(a24,1x,es8.1)') ' viscosityrate_RGC: ',viscPower_RGC
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write(6,'(a24,1x,es8.1)') ' viscositymodulus_RGC: ',viscModus_RGC
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write(6,'(a24,1x,es8.1)') ' maxrelaxation_RGC: ',maxdRelax_RGC
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write(6,'(a24,1x,es8.1)') ' maxVolDiscrepancy_RGC: ',maxVolDiscr_RGC
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write(6,'(a24,1x,es8.1)') ' volDiscrepancyMod_RGC: ',volDiscrMod_RGC
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write(6,'(a24,1x,es8.1,/)') ' discrepancyPower_RGC: ',volDiscrPow_RGC
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!--------------------------------------------------------------------------------------------------
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! Random seeding parameter
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write(6,'(a16,1x,i16,/)') ' random_seed: ',randomSeed
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if (randomSeed <= 0) &
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write(6,'(a,/)') ' random seed will be generated!'
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!--------------------------------------------------------------------------------------------------
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! gradient parameter
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write(6,'(a24,1x,es8.1)') ' charLength: ',charLength
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write(6,'(a24,1x,es8.1)') ' residualStiffness: ',residualStiffness
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!--------------------------------------------------------------------------------------------------
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! openMP parameter
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!$ write(6,'(a24,1x,i8,/)') ' number of threads: ',DAMASK_NumThreadsInt
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!--------------------------------------------------------------------------------------------------
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! field parameters
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write(6,'(a24,1x,i8)') ' itmax: ',itmax
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write(6,'(a24,1x,i8)') ' itmin: ',itmin
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write(6,'(a24,1x,i8)') ' maxCutBack: ',maxCutBack
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write(6,'(a24,1x,i8)') ' maxStaggeredIter: ',stagItMax
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write(6,'(a24,1x,es8.1)') ' err_struct_tolAbs: ',err_struct_tolAbs
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write(6,'(a24,1x,es8.1)') ' err_struct_tolRel: ',err_struct_tolRel
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write(6,'(a24,1x,es8.1)') ' err_thermal_tolabs: ',err_thermal_tolabs
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write(6,'(a24,1x,es8.1)') ' err_thermal_tolrel: ',err_thermal_tolrel
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write(6,'(a24,1x,es8.1)') ' err_damage_tolabs: ',err_damage_tolabs
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write(6,'(a24,1x,es8.1)') ' err_damage_tolrel: ',err_damage_tolrel
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!--------------------------------------------------------------------------------------------------
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! spectral parameters
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#ifdef Grid
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write(6,'(a24,1x,L8)') ' continueCalculation: ',continueCalculation
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write(6,'(a24,1x,es8.1)') ' err_stress_tolAbs: ',err_stress_tolAbs
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write(6,'(a24,1x,es8.1)') ' err_stress_tolRel: ',err_stress_tolRel
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write(6,'(a24,1x,es8.1)') ' err_div_tolAbs: ',err_div_tolAbs
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write(6,'(a24,1x,es8.1)') ' err_div_tolRel: ',err_div_tolRel
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write(6,'(a24,1x,es8.1)') ' err_curl_tolAbs: ',err_curl_tolAbs
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write(6,'(a24,1x,es8.1)') ' err_curl_tolRel: ',err_curl_tolRel
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write(6,'(a24,1x,es8.1)') ' polarAlpha: ',polarAlpha
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write(6,'(a24,1x,es8.1)') ' polarBeta: ',polarBeta
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write(6,'(a24,1x,a)') ' PETSc_options: ',trim(petsc_defaultOptions)//' '//trim(petsc_options)
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#endif
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!--------------------------------------------------------------------------------------------------
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! spectral parameters
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#ifdef FEM
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write(6,'(a24,1x,i8)') ' integrationOrder: ',integrationOrder
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write(6,'(a24,1x,i8)') ' structOrder: ',structOrder
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write(6,'(a24,1x,a)') ' PETSc_options: ',trim(petsc_defaultOptions)//' '//trim(petsc_options)
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write(6,'(a24,1x,L8)') ' B-Bar stabilisation: ',BBarStabilisation
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#endif
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!--------------------------------------------------------------------------------------------------
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! sanity checks
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if (defgradTolerance <= 0.0_pReal) call IO_error(301,ext_msg='defgradTolerance')
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if (iJacoStiffness < 1) call IO_error(301,ext_msg='iJacoStiffness')
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if (nMPstate < 1) call IO_error(301,ext_msg='nMPstate')
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if (subStepMinHomog <= 0.0_pReal) call IO_error(301,ext_msg='subStepMinHomog')
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if (subStepSizeHomog <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeHomog')
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if (stepIncreaseHomog <= 0.0_pReal) call IO_error(301,ext_msg='stepIncreaseHomog')
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if (numerics_integrator <= 0 .or. numerics_integrator >= 6) &
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call IO_error(301,ext_msg='integrator')
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if (numerics_unitlength <= 0.0_pReal) call IO_error(301,ext_msg='unitlength')
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if (absTol_RGC <= 0.0_pReal) call IO_error(301,ext_msg='absTol_RGC')
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if (relTol_RGC <= 0.0_pReal) call IO_error(301,ext_msg='relTol_RGC')
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if (absMax_RGC <= 0.0_pReal) call IO_error(301,ext_msg='absMax_RGC')
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if (relMax_RGC <= 0.0_pReal) call IO_error(301,ext_msg='relMax_RGC')
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if (pPert_RGC <= 0.0_pReal) call IO_error(301,ext_msg='pPert_RGC')
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if (xSmoo_RGC <= 0.0_pReal) call IO_error(301,ext_msg='xSmoo_RGC')
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if (viscPower_RGC < 0.0_pReal) call IO_error(301,ext_msg='viscPower_RGC')
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if (viscModus_RGC < 0.0_pReal) call IO_error(301,ext_msg='viscModus_RGC')
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if (refRelaxRate_RGC <= 0.0_pReal) call IO_error(301,ext_msg='refRelaxRate_RGC')
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if (maxdRelax_RGC <= 0.0_pReal) call IO_error(301,ext_msg='maxdRelax_RGC')
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if (maxVolDiscr_RGC <= 0.0_pReal) call IO_error(301,ext_msg='maxVolDiscr_RGC')
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if (volDiscrMod_RGC < 0.0_pReal) call IO_error(301,ext_msg='volDiscrMod_RGC')
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if (volDiscrPow_RGC <= 0.0_pReal) call IO_error(301,ext_msg='volDiscrPw_RGC')
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if (residualStiffness < 0.0_pReal) call IO_error(301,ext_msg='residualStiffness')
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if (itmax <= 1) call IO_error(301,ext_msg='itmax')
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if (itmin > itmax .or. itmin < 1) call IO_error(301,ext_msg='itmin')
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if (maxCutBack < 0) call IO_error(301,ext_msg='maxCutBack')
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if (stagItMax < 0) call IO_error(301,ext_msg='maxStaggeredIter')
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if (err_struct_tolRel <= 0.0_pReal) call IO_error(301,ext_msg='err_struct_tolRel')
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if (err_struct_tolAbs <= 0.0_pReal) call IO_error(301,ext_msg='err_struct_tolAbs')
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|
if (err_thermal_tolabs <= 0.0_pReal) call IO_error(301,ext_msg='err_thermal_tolabs')
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|
if (err_thermal_tolrel <= 0.0_pReal) call IO_error(301,ext_msg='err_thermal_tolrel')
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if (err_damage_tolabs <= 0.0_pReal) call IO_error(301,ext_msg='err_damage_tolabs')
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if (err_damage_tolrel <= 0.0_pReal) call IO_error(301,ext_msg='err_damage_tolrel')
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|
#ifdef Grid
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if (err_stress_tolrel <= 0.0_pReal) call IO_error(301,ext_msg='err_stress_tolRel')
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|
if (err_stress_tolabs <= 0.0_pReal) call IO_error(301,ext_msg='err_stress_tolAbs')
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|
if (err_div_tolRel < 0.0_pReal) call IO_error(301,ext_msg='err_div_tolRel')
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|
if (err_div_tolAbs <= 0.0_pReal) call IO_error(301,ext_msg='err_div_tolAbs')
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|
if (err_curl_tolRel < 0.0_pReal) call IO_error(301,ext_msg='err_curl_tolRel')
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|
if (err_curl_tolAbs <= 0.0_pReal) call IO_error(301,ext_msg='err_curl_tolAbs')
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|
if (polarAlpha <= 0.0_pReal .or. &
|
|
polarAlpha > 2.0_pReal) call IO_error(301,ext_msg='polarAlpha')
|
|
if (polarBeta < 0.0_pReal .or. &
|
|
polarBeta > 2.0_pReal) call IO_error(301,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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