! Copyright 2011 Max-Planck-Institut für Eisenforschung GmbH ! ! This file is part of DAMASK, ! the Düsseldorf Advanced MAterial Simulation Kit. ! ! DAMASK is free software: you can redistribute it and/or modify ! it under the terms of the GNU General Public License as published by ! the Free Software Foundation, either version 3 of the License, or ! (at your option) any later version. ! ! DAMASK is distributed in the hope that it will be useful, ! but WITHOUT ANY WARRANTY; without even the implied warranty of ! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ! GNU General Public License for more details. ! ! You should have received a copy of the GNU General Public License ! along with DAMASK. If not, see . ! !############################################################## !* $Id$ !############################################################## MODULE numerics !############################################################## use prec, only: pInt, pReal use IO, only: IO_warning implicit none character(len=64), parameter :: numerics_configFile = 'numerics.config' ! name of configuration file integer(pInt) :: iJacoStiffness = 1_pInt, & ! frequency of stiffness update iJacoLpresiduum = 1_pInt, & ! frequency of Jacobian update of residuum in Lp nHomog = 20_pInt, & ! homogenization loop limit (only for debugging info, loop limit is determined by "subStepMinHomog") nMPstate = 10_pInt, & ! materialpoint state loop limit nCryst = 20_pInt, & ! crystallite loop limit (only for debugging info, loop limit is determined by "subStepMinCryst") nState = 10_pInt, & ! state loop limit nStress = 40_pInt, & ! stress loop limit pert_method = 1_pInt, & ! method used in perturbation technique for tangent numerics_integrationMode = 0_pInt ! integrationMode 1 = central solution ; integrationMode 2 = perturbation, Default 0: undefined, is not read from file integer(pInt), dimension(2) :: numerics_integrator = 1_pInt ! method used for state integration (central & perturbed state), Default 1: fix-point iteration for both states real(pReal) :: relevantStrain = 1.0e-7_pReal, & ! strain increment considered significant (used by crystallite to determine whether strain inc is considered significant) defgradTolerance = 1.0e-7_pReal, & ! deviation of deformation gradient that is still allowed (used by CPFEM to determine outdated ffn1) pert_Fg = 1.0e-7_pReal, & ! strain perturbation for FEM Jacobi subStepMinCryst = 1.0e-3_pReal, & ! minimum (relative) size of sub-step allowed during cutback in crystallite subStepMinHomog = 1.0e-3_pReal, & ! minimum (relative) size of sub-step allowed during cutback in homogenization subStepSizeCryst = 0.25_pReal, & ! size of first substep when cutback in crystallite subStepSizeHomog = 0.25_pReal, & ! size of first substep when cutback in homogenization stepIncreaseCryst = 1.5_pReal, & ! increase of next substep size when previous substep converged in crystallite stepIncreaseHomog = 1.5_pReal, & ! increase of next substep size when previous substep converged in homogenization rTol_crystalliteState = 1.0e-6_pReal, & ! relative tolerance in crystallite state loop rTol_crystalliteTemperature= 1.0e-6_pReal, & ! relative tolerance in crystallite temperature loop rTol_crystalliteStress = 1.0e-6_pReal, & ! relative tolerance in crystallite stress loop aTol_crystalliteStress = 1.0e-8_pReal, & ! absolute tolerance in crystallite stress loop, Default 1.0e-8: residuum is in Lp and hence strain is on this order absTol_RGC = 1.0e+4_pReal, & ! absolute tolerance of RGC residuum relTol_RGC = 1.0e-3_pReal, & ! relative tolerance of RGC residuum absMax_RGC = 1.0e+10_pReal, & ! absolute maximum of RGC residuum relMax_RGC = 1.0e+2_pReal, & ! relative maximum of RGC residuum pPert_RGC = 1.0e-7_pReal, & ! perturbation for computing RGC penalty tangent xSmoo_RGC = 1.0e-5_pReal, & ! RGC penalty smoothing parameter (hyperbolic tangent) viscPower_RGC = 1.0e+0_pReal, & ! power (sensitivity rate) of numerical viscosity in RGC scheme, Default 1.0e0: Newton viscosity (linear model) viscModus_RGC = 0.0e+0_pReal, & ! stress modulus of RGC numerical viscosity, Default 0.0e0: No viscosity is applied refRelaxRate_RGC = 1.0e-3_pReal, & ! reference relaxation rate in RGC viscosity maxdRelax_RGC = 1.0e+0_pReal, & ! threshold of maximum relaxation vector increment (if exceed this then cutback) maxVolDiscr_RGC = 1.0e-5_pReal, & ! threshold of maximum volume discrepancy allowed volDiscrMod_RGC = 1.0e+12_pReal, & ! stiffness of RGC volume discrepancy (zero = without volume discrepancy constraint) volDiscrPow_RGC = 5.0_pReal, & ! powerlaw penalty for volume discrepancy !* spectral parameters: err_div_tol = 1.0e-4_pReal, & ! error of divergence in fourier space, Default 1.0e-4: proposed by Suquet err_stress_tolrel = 0.01_pReal , & ! relative tolerance for fullfillment of stress BC, Default: 0.01 allowing deviation of 1% of maximum stress fftw_timelimit = -1.0_pReal, & ! sets the timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit rotation_tol = 1.0e-12_pReal ! tolerance of rotation specified in loadcase, Default 1.0e-12: first guess character(len=64) :: fftw_planner_string = 'FFTW_PATIENT' ! reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patiant planner flag integer(pInt) :: fftw_planner_flag = -1_pInt ! conversion of fftw_planner_string to integer, basically what is usually done in the include file of fftw logical :: memory_efficient = .true. ,& ! for fast execution (pre calculation of gamma_hat), Default .true.: do not precalculate divergence_correction = .false. ,& ! correct divergence calculation in fourier space, Default .false.: no correction update_gamma = .false.,& ! update gamma operator with current stiffness, Default .false.: use initial stiffness simplified_algorithm = .true. ! use short algorithm without fluctuation field, Default .true.: use simplified algorithm real(pReal) :: cut_off_value = 0.0_pReal ! percentage of frequencies to cut away, Default 0.0: use all frequencies integer(pInt) :: itmax = 20_pInt , & ! maximum number of iterations !* Random seeding parameters fixedSeed = 0_pInt ! fixed seeding for pseudo-random number generator, Default 0: use random seed !* OpenMP variable integer(pInt) :: DAMASK_NumThreadsInt = 0_pInt ! value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive CONTAINS !******************************************* ! initialization subroutine !******************************************* subroutine numerics_init() use, intrinsic :: iso_fortran_env !*** variables and functions from other modules ***! use prec, only: pInt, & pReal use IO, only: IO_error, & IO_open_file, & IO_isBlank, & IO_stringPos, & IO_stringValue, & IO_lc, & IO_floatValue, & IO_intValue !$ use OMP_LIB ! the openMP function library implicit none !*** local variables ***! integer(pInt), parameter :: fileunit = 300_pInt integer(pInt), parameter :: maxNchunks = 2_pInt integer(pInt) :: gotDAMASK_NUM_THREADS = 1_pInt integer(pInt), dimension(1+2*maxNchunks) :: positions character(len=64) :: tag character(len=1024) :: line ! OpenMP variable !$ character(len=6) DAMASK_NumThreadsString !environment variable DAMASK_NUM_THREADS !$OMP CRITICAL (write2out) write(6,*) write(6,*) '<<<+- numerics init -+>>>' write(6,*) '$Id$' #include "compilation_info.f90" !$OMP END CRITICAL (write2out) !$ call GET_ENVIRONMENT_VARIABLE(NAME='DAMASK_NUM_THREADS',VALUE=DAMASK_NumThreadsString,STATUS=gotDAMASK_NUM_THREADS) ! get environment variable DAMASK_NUM_THREADS... !$ if(gotDAMASK_NUM_THREADS /= 0_pInt) call IO_warning(47_pInt,ext_msg=DAMASK_NumThreadsString) !$ read(DAMASK_NumThreadsString,'(i6)') DAMASK_NumThreadsInt ! ...convert it to integer... !$ if (DAMASK_NumThreadsInt < 1) DAMASK_NumThreadsInt = 1 ! ...ensure that its at least one... !$ call omp_set_num_threads(DAMASK_NumThreadsInt) ! ...and use it as number of threads for parallel execution ! try to open the config file if(IO_open_file(fileunit,numerics_configFile)) then !$OMP CRITICAL (write2out) write(6,*) ' ... using values from config file' write(6,*) !$OMP END CRITICAL (write2out) line = '' ! read variables from config file and overwrite parameters do read(fileunit,'(a1024)',END=100) line if (IO_isBlank(line)) cycle ! skip empty lines positions = IO_stringPos(line,maxNchunks) tag = IO_lc(IO_stringValue(line,positions,1_pInt)) ! extract key select case(tag) case ('relevantstrain') relevantStrain = IO_floatValue(line,positions,2_pInt) case ('defgradtolerance') defgradTolerance = IO_floatValue(line,positions,2_pInt) case ('ijacostiffness') iJacoStiffness = IO_intValue(line,positions,2_pInt) case ('ijacolpresiduum') iJacoLpresiduum = IO_intValue(line,positions,2_pInt) case ('pert_fg') pert_Fg = IO_floatValue(line,positions,2_pInt) case ('pert_method') pert_method = IO_intValue(line,positions,2_pInt) case ('nhomog') nHomog = IO_intValue(line,positions,2_pInt) case ('nmpstate') nMPstate = IO_intValue(line,positions,2_pInt) case ('ncryst') nCryst = IO_intValue(line,positions,2_pInt) case ('nstate') nState = IO_intValue(line,positions,2_pInt) case ('nstress') nStress = IO_intValue(line,positions,2_pInt) case ('substepmincryst') subStepMinCryst = IO_floatValue(line,positions,2_pInt) case ('substepsizecryst') subStepSizeCryst = IO_floatValue(line,positions,2_pInt) case ('stepincreasecryst') stepIncreaseCryst = IO_floatValue(line,positions,2_pInt) case ('substepminhomog') subStepMinHomog = IO_floatValue(line,positions,2_pInt) case ('substepsizehomog') subStepSizeHomog = IO_floatValue(line,positions,2_pInt) case ('stepincreasehomog') stepIncreaseHomog = IO_floatValue(line,positions,2_pInt) case ('rtol_crystallitestate') rTol_crystalliteState = IO_floatValue(line,positions,2_pInt) case ('rtol_crystallitetemperature') rTol_crystalliteTemperature = IO_floatValue(line,positions,2_pInt) case ('rtol_crystallitestress') rTol_crystalliteStress = IO_floatValue(line,positions,2_pInt) case ('atol_crystallitestress') aTol_crystalliteStress = IO_floatValue(line,positions,2_pInt) case ('integrator') numerics_integrator(1) = IO_intValue(line,positions,2_pInt) case ('integratorstiffness') numerics_integrator(2) = IO_intValue(line,positions,2_pInt) !* RGC parameters: case ('atol_rgc') absTol_RGC = IO_floatValue(line,positions,2_pInt) case ('rtol_rgc') relTol_RGC = IO_floatValue(line,positions,2_pInt) case ('amax_rgc') absMax_RGC = IO_floatValue(line,positions,2_pInt) case ('rmax_rgc') relMax_RGC = IO_floatValue(line,positions,2_pInt) case ('perturbpenalty_rgc') pPert_RGC = IO_floatValue(line,positions,2_pInt) case ('relevantmismatch_rgc') xSmoo_RGC = IO_floatValue(line,positions,2_pInt) case ('viscositypower_rgc') viscPower_RGC = IO_floatValue(line,positions,2_pInt) case ('viscositymodulus_rgc') viscModus_RGC = IO_floatValue(line,positions,2_pInt) case ('refrelaxationrate_rgc') refRelaxRate_RGC = IO_floatValue(line,positions,2_pInt) case ('maxrelaxation_rgc') maxdRelax_RGC = IO_floatValue(line,positions,2_pInt) case ('maxvoldiscrepancy_rgc') maxVolDiscr_RGC = IO_floatValue(line,positions,2_pInt) case ('voldiscrepancymod_rgc') volDiscrMod_RGC = IO_floatValue(line,positions,2_pInt) case ('discrepancypower_rgc') volDiscrPow_RGC = IO_floatValue(line,positions,2_pInt) !* spectral parameters case ('err_div_tol') err_div_tol = IO_floatValue(line,positions,2_pInt) case ('err_stress_tolrel') err_stress_tolrel = IO_floatValue(line,positions,2_pInt) case ('itmax') itmax = IO_intValue(line,positions,2_pInt) case ('memory_efficient') memory_efficient = IO_intValue(line,positions,2_pInt) > 0_pInt case ('fftw_timelimit') fftw_timelimit = IO_floatValue(line,positions,2_pInt) case ('fftw_planner_string') fftw_planner_string = IO_stringValue(line,positions,2_pInt) case ('rotation_tol') rotation_tol = IO_floatValue(line,positions,2_pInt) case ('divergence_correction') divergence_correction = IO_intValue(line,positions,2_pInt) > 0_pInt case ('update_gamma') update_gamma = IO_intValue(line,positions,2_pInt) > 0_pInt case ('simplified_algorithm') simplified_algorithm = IO_intValue(line,positions,2_pInt) > 0_pInt case ('cut_off_value') cut_off_value = IO_floatValue(line,positions,2_pInt) !* Random seeding parameters case ('fixed_seed') fixedSeed = IO_intValue(line,positions,2_pInt) endselect enddo 100 close(fileunit) ! no config file, so we use standard values else !$OMP CRITICAL (write2out) write(6,*) ' ... using standard values' write(6,*) !$OMP END CRITICAL (write2out) endif select case(IO_lc(fftw_planner_string)) ! 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_planner_string))) fftw_planner_flag = 32_pInt end select ! writing parameters to output file !$OMP CRITICAL (write2out) write(6,'(a24,1x,e8.1)') ' relevantStrain: ',relevantStrain write(6,'(a24,1x,e8.1)') ' defgradTolerance: ',defgradTolerance write(6,'(a24,1x,i8)') ' iJacoStiffness: ',iJacoStiffness write(6,'(a24,1x,i8)') ' iJacoLpresiduum: ',iJacoLpresiduum write(6,'(a24,1x,e8.1)') ' pert_Fg: ',pert_Fg write(6,'(a24,1x,i8)') ' pert_method: ',pert_method write(6,'(a24,1x,i8)') ' nCryst: ',nCryst write(6,'(a24,1x,e8.1)') ' subStepMinCryst: ',subStepMinCryst write(6,'(a24,1x,e8.1)') ' subStepSizeCryst: ',subStepSizeCryst write(6,'(a24,1x,e8.1)') ' stepIncreaseCryst: ',stepIncreaseCryst write(6,'(a24,1x,i8)') ' nState: ',nState write(6,'(a24,1x,i8)') ' nStress: ',nStress write(6,'(a24,1x,e8.1)') ' rTol_crystalliteState: ',rTol_crystalliteState write(6,'(a24,1x,e8.1)') ' rTol_crystalliteTemp: ',rTol_crystalliteTemperature write(6,'(a24,1x,e8.1)') ' rTol_crystalliteStress: ',rTol_crystalliteStress write(6,'(a24,1x,e8.1)') ' aTol_crystalliteStress: ',aTol_crystalliteStress write(6,'(a24,2(1x,i8),/)')' integrator: ',numerics_integrator write(6,'(a24,1x,i8)') ' nHomog: ',nHomog write(6,'(a24,1x,e8.1)') ' subStepMinHomog: ',subStepMinHomog write(6,'(a24,1x,e8.1)') ' subStepSizeHomog: ',subStepSizeHomog write(6,'(a24,1x,e8.1)') ' stepIncreaseHomog: ',stepIncreaseHomog write(6,'(a24,1x,i8,/)') ' nMPstate: ',nMPstate !* RGC parameters write(6,'(a24,1x,e8.1)') ' aTol_RGC: ',absTol_RGC write(6,'(a24,1x,e8.1)') ' rTol_RGC: ',relTol_RGC write(6,'(a24,1x,e8.1)') ' aMax_RGC: ',absMax_RGC write(6,'(a24,1x,e8.1)') ' rMax_RGC: ',relMax_RGC write(6,'(a24,1x,e8.1)') ' perturbPenalty_RGC: ',pPert_RGC write(6,'(a24,1x,e8.1)') ' relevantMismatch_RGC: ',xSmoo_RGC write(6,'(a24,1x,e8.1)') ' viscosityrate_RGC: ',viscPower_RGC write(6,'(a24,1x,e8.1)') ' viscositymodulus_RGC: ',viscModus_RGC write(6,'(a24,1x,e8.1)') ' maxrelaxation_RGC: ',maxdRelax_RGC write(6,'(a24,1x,e8.1)') ' maxVolDiscrepancy_RGC: ',maxVolDiscr_RGC write(6,'(a24,1x,e8.1)') ' volDiscrepancyMod_RGC: ',volDiscrMod_RGC write(6,'(a24,1x,e8.1,/)') ' discrepancyPower_RGC: ',volDiscrPow_RGC !* spectral parameters write(6,'(a24,1x,e8.1)') ' err_div_tol: ',err_div_tol write(6,'(a24,1x,e8.1)') ' err_stress_tolrel: ',err_stress_tolrel write(6,'(a24,1x,i8)') ' itmax: ',itmax write(6,'(a24,1x,L8)') ' memory_efficient: ',memory_efficient if(fftw_timelimit<0.0_pReal) then write(6,'(a24,1x,L8)') ' fftw_timelimit: ',.false. else write(6,'(a24,1x,e8.1)') ' fftw_timelimit: ',fftw_timelimit endif write(6,'(a24,1x,a)') ' fftw_planner_string: ',trim(fftw_planner_string) write(6,'(a24,1x,i8)') ' fftw_planner_flag: ',fftw_planner_flag write(6,'(a24,1x,e8.1)') ' rotation_tol: ',rotation_tol write(6,'(a24,1x,L8,/)') ' divergence_correction: ',divergence_correction write(6,'(a24,1x,L8,/)') ' update_gamma: ',update_gamma write(6,'(a24,1x,L8,/)') ' simplified_algorithm: ',simplified_algorithm write(6,'(a24,1x,e8.1)') ' cut_off_value: ',cut_off_value !* Random seeding parameters write(6,'(a24,1x,i16,/)') ' fixed_seed: ',fixedSeed !$OMP END CRITICAL (write2out) !* openMP parameter !$ write(6,'(a24,1x,i8,/)') ' number of threads: ',DAMASK_NumThreadsInt ! sanity check if (relevantStrain <= 0.0_pReal) call IO_error(260_pInt) if (defgradTolerance <= 0.0_pReal) call IO_error(294_pInt) if (iJacoStiffness < 1_pInt) call IO_error(261_pInt) if (iJacoLpresiduum < 1_pInt) call IO_error(262_pInt) if (pert_Fg <= 0.0_pReal) call IO_error(263_pInt) if (pert_method <= 0_pInt .or. pert_method >= 4_pInt) & call IO_error(299_pInt) if (nHomog < 1_pInt) call IO_error(264_pInt) if (nMPstate < 1_pInt) call IO_error(279_pInt) !! missing in IO !! if (nCryst < 1_pInt) call IO_error(265_pInt) if (nState < 1_pInt) call IO_error(266_pInt) if (nStress < 1_pInt) call IO_error(267_pInt) if (subStepMinCryst <= 0.0_pReal) call IO_error(268_pInt) if (subStepSizeCryst <= 0.0_pReal) call IO_error(268_pInt) if (stepIncreaseCryst <= 0.0_pReal) call IO_error(268_pInt) if (subStepMinHomog <= 0.0_pReal) call IO_error(268_pInt) if (subStepSizeHomog <= 0.0_pReal) call IO_error(268_pInt) if (stepIncreaseHomog <= 0.0_pReal) call IO_error(268_pInt) if (rTol_crystalliteState <= 0.0_pReal) call IO_error(269_pInt) if (rTol_crystalliteTemperature <= 0.0_pReal) call IO_error(276_pInt) !! oops !! if (rTol_crystalliteStress <= 0.0_pReal) call IO_error(270_pInt) if (aTol_crystalliteStress <= 0.0_pReal) call IO_error(271_pInt) if (any(numerics_integrator <= 0_pInt) .or. any(numerics_integrator >= 6_pInt)) & call IO_error(298_pInt) if (absTol_RGC <= 0.0_pReal) call IO_error(272_pInt) if (relTol_RGC <= 0.0_pReal) call IO_error(273_pInt) if (absMax_RGC <= 0.0_pReal) call IO_error(274_pInt) if (relMax_RGC <= 0.0_pReal) call IO_error(275_pInt) if (pPert_RGC <= 0.0_pReal) call IO_error(276_pInt) !! oops !! if (xSmoo_RGC <= 0.0_pReal) call IO_error(277_pInt) if (viscPower_RGC < 0.0_pReal) call IO_error(278_pInt) if (viscModus_RGC < 0.0_pReal) call IO_error(278_pInt) if (refRelaxRate_RGC <= 0.0_pReal) call IO_error(278_pInt) if (maxdRelax_RGC <= 0.0_pReal) call IO_error(288_pInt) if (maxVolDiscr_RGC <= 0.0_pReal) call IO_error(289_pInt) if (volDiscrMod_RGC < 0.0_pReal) call IO_error(289_pInt) if (volDiscrPow_RGC <= 0.0_pReal) call IO_error(289_pInt) !* spectral parameters if (err_div_tol <= 0.0_pReal) call IO_error(49_pInt) if (err_stress_tolrel <= 0.0_pReal) call IO_error(49_pInt) if (itmax <= 1.0_pInt) call IO_error(49_pInt) if (fixedSeed <= 0_pInt) then !$OMP CRITICAL (write2out) write(6,'(a)') 'Random is random!' !$OMP END CRITICAL (write2out) endif endsubroutine END MODULE numerics