444 lines
24 KiB
Fortran
444 lines
24 KiB
Fortran
! Copyright 2011 Max-Planck-Institut für Eisenforschung GmbH
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!
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! This file is part of DAMASK,
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! the Düsseldorf Advanced MAterial Simulation Kit.
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!
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! DAMASK is free software: you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation, either version 3 of the License, or
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! (at your option) any later version.
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!
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! DAMASK is distributed in the hope that it will be useful,
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! but WITHOUT ANY WARRANTY; without even the implied warranty of
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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! GNU General Public License for more details.
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!
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! You should have received a copy of the GNU General Public License
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! along with DAMASK. If not, see <http://www.gnu.org/licenses/>.
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!
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!##############################################################
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!* $Id$
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!##############################################################
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MODULE numerics
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!##############################################################
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use prec, only: pInt, pReal
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use IO, only: IO_warning
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implicit none
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character(len=64), parameter :: numerics_configFile = 'numerics.config' ! name of configuration file
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integer(pInt) :: iJacoStiffness, & ! frequency of stiffness update
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iJacoLpresiduum, & ! frequency of Jacobian update of residuum in Lp
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nHomog, & ! homogenization loop limit (only for debugging info, loop limit is determined by "subStepMinHomog")
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nMPstate, & ! materialpoint state loop limit
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nCryst, & ! crystallite loop limit (only for debugging info, loop limit is determined by "subStepMinCryst")
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nState, & ! state loop limit
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nStress, & ! stress loop limit
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pert_method, & ! method used in perturbation technique for tangent
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numerics_integrationMode ! integration mode 1 = central solution ; integration mode 2 = perturbation
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integer(pInt), dimension(2) :: numerics_integrator ! method used for state integration (central & perturbed state)
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real(pReal) :: relevantStrain, & ! strain increment considered significant (used by crystallite to determine whether strain inc is considered significant)
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defgradTolerance, & ! deviation of deformation gradient that is still allowed (used by CPFEM to determine outdated ffn1)
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pert_Fg, & ! strain perturbation for FEM Jacobi
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subStepMinCryst, & ! minimum (relative) size of sub-step allowed during cutback in crystallite
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subStepMinHomog, & ! minimum (relative) size of sub-step allowed during cutback in homogenization
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subStepSizeCryst, & ! size of first substep when cutback in crystallite
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subStepSizeHomog, & ! size of first substep when cutback in homogenization
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stepIncreaseCryst, & ! increase of next substep size when previous substep converged in crystallite
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stepIncreaseHomog, & ! increase of next substep size when previous substep converged in homogenization
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rTol_crystalliteState, & ! relative tolerance in crystallite state loop
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rTol_crystalliteTemperature, & ! relative tolerance in crystallite temperature loop
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rTol_crystalliteStress, & ! relative tolerance in crystallite stress loop
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aTol_crystalliteStress, & ! absolute tolerance in crystallite stress loop
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!* RGC parameters: added <<<updated 17.12.2009>>>
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absTol_RGC, & ! absolute tolerance of RGC residuum
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relTol_RGC, & ! relative tolerance of RGC residuum
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absMax_RGC, & ! absolute maximum of RGC residuum
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relMax_RGC, & ! relative maximum of RGC residuum
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pPert_RGC, & ! perturbation for computing RGC penalty tangent
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xSmoo_RGC, & ! RGC penalty smoothing parameter (hyperbolic tangent)
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viscPower_RGC, & ! power (sensitivity rate) of numerical viscosity in RGC scheme
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viscModus_RGC, & ! stress modulus of RGC numerical viscosity
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refRelaxRate_RGC, & ! reference relaxation rate in RGC viscosity
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maxdRelax_RGC, & ! threshold of maximum relaxation vector increment (if exceed this then cutback)
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maxVolDiscr_RGC, & ! threshold of maximum volume discrepancy allowed
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volDiscrMod_RGC, & ! stiffness of RGC volume discrepancy (zero = without volume discrepancy constraint)
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volDiscrPow_RGC, & ! powerlaw penalty for volume discrepancy
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!* spectral parameters:
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err_div_tol, & ! error of divergence in fourier space
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err_stress_tolrel, & ! factor to multiply with highest stress to get err_stress_tol
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fftw_timelimit, & ! sets the timelimit of plan creation for FFTW, see manual on www.fftw.org
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rotation_tol ! tolerance of rotation specified in loadcase
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character(len=64) :: fftw_planner_string ! reads the planing-rigor flag, see manual on www.fftw.org
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integer(pInt) :: fftw_planner_flag ! conversion of fftw_planner_string to integer, basically what is usually done in the include file of fftw
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logical :: memory_efficient,& ! for fast execution (pre calculation of gamma_hat)
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divergence_correction ! correct divergence calculation in fourier space
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integer(pInt) :: itmax , & ! maximum number of iterations
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!* Random seeding parameters
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fixedSeed ! fixed seeding for pseudo-random number generator
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!* OpenMP variable
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integer(pInt) DAMASK_NumThreadsInt ! value stored in environment variable DAMASK_NUM_THREADS
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CONTAINS
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!*******************************************
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! initialization subroutine
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!*******************************************
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subroutine numerics_init()
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!*** variables and functions from other modules ***!
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use prec, only: pInt, &
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pReal
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use IO, only: IO_error, &
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IO_open_file, &
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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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!$ use OMP_LIB ! the openMP function library
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implicit none
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!*** input variables ***!
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!*** output variables ***!
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!*** local variables ***!
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integer(pInt), parameter :: fileunit = 300
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integer(pInt), parameter :: maxNchunks = 2
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integer(pInt), dimension(1+2*maxNchunks) :: positions
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character(len=64) tag
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character(len=1024) line
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! OpenMP variable
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!$ character(len=4) DAMASK_NumThreadsString !environment variable DAMASK_NUM_THREADS
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!$OMP CRITICAL (write2out)
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write(6,*)
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write(6,*) '<<<+- numerics init -+>>>'
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write(6,*) '$Id$'
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write(6,*)
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!$OMP END CRITICAL (write2out)
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! initialize all parameters with standard values
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relevantStrain = 1.0e-7_pReal
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defgradTolerance = 1.0e-7_pReal
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iJacoStiffness = 1_pInt
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iJacoLpresiduum = 1_pInt
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pert_Fg = 1.0e-7_pReal
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pert_method = 1
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nHomog = 20_pInt
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subStepMinHomog = 1.0e-3_pReal
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subStepSizeHomog = 0.25
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stepIncreaseHomog = 1.5
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nMPstate = 10_pInt
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nCryst = 20_pInt
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subStepMinCryst = 1.0e-3_pReal
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subStepsizeCryst = 0.25
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stepIncreaseCryst = 1.5
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nState = 10_pInt
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nStress = 40_pInt
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rTol_crystalliteState = 1.0e-6_pReal
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rTol_crystalliteTemperature = 1.0e-6_pReal
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rTol_crystalliteStress = 1.0e-6_pReal
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aTol_crystalliteStress = 1.0e-8_pReal ! residuum is in Lp (hence strain on the order of 1e-8 here)
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numerics_integrator(1) = 1 ! fix-point iteration
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numerics_integrator(2) = 1 ! fix-point iteration
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!* RGC parameters: added <<<updated 17.12.2009>>> with moderate setting
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absTol_RGC = 1.0e+4
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relTol_RGC = 1.0e-3
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absMax_RGC = 1.0e+10
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relMax_RGC = 1.0e+2
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pPert_RGC = 1.0e-7
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xSmoo_RGC = 1.0e-5
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viscPower_RGC = 1.0e+0 ! Newton viscosity (linear model)
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viscModus_RGC = 0.0e+0 ! No viscosity is applied
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refRelaxRate_RGC = 1.0e-3
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maxdRelax_RGC = 1.0e+0
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maxVolDiscr_RGC = 1.0e-5 ! tolerance for volume discrepancy allowed
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volDiscrMod_RGC = 1.0e+12
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volDiscrPow_RGC = 5.0
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!* spectral parameters:
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err_div_tol = 1.0e-4 ! 1.0e-4 proposed by Suquet
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err_stress_tolrel = 0.01 ! relative tolerance for fullfillment of stress BC (1% of maximum stress)
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itmax = 20_pInt ! Maximum iteration number
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memory_efficient = .true. ! Precalculate Gamma-operator (81 double per point)
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fftw_timelimit = -1.0_pReal ! no timelimit of plan creation for FFTW
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fftw_planner_string ='FFTW_PATIENT'
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rotation_tol = 1.0e-12
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divergence_correction = .true.
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!* Random seeding parameters
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fixedSeed = 0_pInt
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!* determin number of threads from environment variable DAMASK_NUM_THREADS
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DAMASK_NumThreadsInt = 0_pInt
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!$ call GetEnv('DAMASK_NUM_THREADS',DAMASK_NumThreadsString) ! get environment variable DAMASK_NUM_THREADS...
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!$ read(DAMASK_NumThreadsString,'(i4)') DAMASK_NumThreadsInt ! ...convert it to integer...
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!$ if (DAMASK_NumThreadsInt < 1) DAMASK_NumThreadsInt = 1 ! ...ensure that its at least one...
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!$ call omp_set_num_threads(DAMASK_NumThreadsInt) ! ...and use it as number of threads for parallel execution
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! try to open the config file
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if(IO_open_file(fileunit,numerics_configFile)) then
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!$OMP CRITICAL (write2out)
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write(6,*) ' ... using values from config file'
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write(6,*)
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!$OMP END CRITICAL (write2out)
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line = ''
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! read variables from config file and overwrite parameters
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do
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read(fileunit,'(a1024)',END=100) line
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if (IO_isBlank(line)) cycle ! skip empty lines
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positions = IO_stringPos(line,maxNchunks)
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tag = IO_lc(IO_stringValue(line,positions,1)) ! extract key
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select case(tag)
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case ('relevantstrain')
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relevantStrain = IO_floatValue(line,positions,2)
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case ('defgradtolerance')
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defgradTolerance = IO_floatValue(line,positions,2)
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case ('ijacostiffness')
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iJacoStiffness = IO_intValue(line,positions,2)
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case ('ijacolpresiduum')
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iJacoLpresiduum = IO_intValue(line,positions,2)
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case ('pert_fg')
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pert_Fg = IO_floatValue(line,positions,2)
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case ('pert_method')
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pert_method = IO_intValue(line,positions,2)
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case ('nhomog')
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nHomog = IO_intValue(line,positions,2)
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case ('nmpstate')
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nMPstate = IO_intValue(line,positions,2)
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case ('ncryst')
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nCryst = IO_intValue(line,positions,2)
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case ('nstate')
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nState = IO_intValue(line,positions,2)
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case ('nstress')
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nStress = IO_intValue(line,positions,2)
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case ('substepmincryst')
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subStepMinCryst = IO_floatValue(line,positions,2)
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case ('substepsizecryst')
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subStepSizeCryst = IO_floatValue(line,positions,2)
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case ('stepincreasecryst')
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stepIncreaseCryst = IO_floatValue(line,positions,2)
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case ('substepminhomog')
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subStepMinHomog = IO_floatValue(line,positions,2)
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case ('substepsizehomog')
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subStepSizeHomog = IO_floatValue(line,positions,2)
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case ('stepincreasehomog')
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stepIncreaseHomog = IO_floatValue(line,positions,2)
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case ('rtol_crystallitestate')
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rTol_crystalliteState = IO_floatValue(line,positions,2)
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case ('rtol_crystallitetemperature')
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rTol_crystalliteTemperature = IO_floatValue(line,positions,2)
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case ('rtol_crystallitestress')
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rTol_crystalliteStress = IO_floatValue(line,positions,2)
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case ('atol_crystallitestress')
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aTol_crystalliteStress = IO_floatValue(line,positions,2)
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case ('integrator')
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numerics_integrator(1) = IO_intValue(line,positions,2)
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case ('integratorstiffness')
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numerics_integrator(2) = IO_intValue(line,positions,2)
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!* RGC parameters:
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case ('atol_rgc')
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absTol_RGC = IO_floatValue(line,positions,2)
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case ('rtol_rgc')
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relTol_RGC = IO_floatValue(line,positions,2)
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case ('amax_rgc')
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absMax_RGC = IO_floatValue(line,positions,2)
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case ('rmax_rgc')
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relMax_RGC = IO_floatValue(line,positions,2)
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case ('perturbpenalty_rgc')
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pPert_RGC = IO_floatValue(line,positions,2)
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case ('relevantmismatch_rgc')
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xSmoo_RGC = IO_floatValue(line,positions,2)
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case ('viscositypower_rgc')
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viscPower_RGC = IO_floatValue(line,positions,2)
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case ('viscositymodulus_rgc')
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viscModus_RGC = IO_floatValue(line,positions,2)
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case ('refrelaxationrate_rgc')
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refRelaxRate_RGC = IO_floatValue(line,positions,2)
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case ('maxrelaxation_rgc')
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maxdRelax_RGC = IO_floatValue(line,positions,2)
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case ('maxvoldiscrepancy_rgc')
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maxVolDiscr_RGC = IO_floatValue(line,positions,2)
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case ('voldiscrepancymod_rgc')
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volDiscrMod_RGC = IO_floatValue(line,positions,2)
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case ('discrepancypower_rgc')
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volDiscrPow_RGC = IO_floatValue(line,positions,2)
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!* spectral parameters
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case ('err_div_tol')
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err_div_tol = IO_floatValue(line,positions,2)
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case ('err_stress_tolrel')
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err_stress_tolrel = IO_floatValue(line,positions,2)
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case ('itmax')
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itmax = IO_intValue(line,positions,2)
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case ('memory_efficient')
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memory_efficient = IO_intValue(line,positions,2) > 0_pInt
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case ('fftw_timelimit')
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fftw_timelimit = IO_floatValue(line,positions,2)
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case ('fftw_planner_string')
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fftw_planner_string = IO_stringValue(line,positions,2)
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case ('rotation_tol')
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rotation_tol = IO_floatValue(line,positions,2)
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case ('divergence_correction')
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divergence_correction = IO_intValue(line,positions,2) > 0_pInt
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!* Random seeding parameters
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case ('fixed_seed')
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fixedSeed = IO_intValue(line,positions,2)
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endselect
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enddo
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100 close(fileunit)
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! no config file, so we use standard values
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else
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!$OMP CRITICAL (write2out)
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write(6,*) ' ... using standard values'
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write(6,*)
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!$OMP END CRITICAL (write2out)
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endif
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select case(IO_lc(fftw_planner_string)) ! setting parameters for the plan creation of FFTW. Basically a translation from fftw3.f
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case('estimate','fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution
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fftw_planner_flag = 64
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case('measure','fftw_measure')
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fftw_planner_flag = 0
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case('patient','fftw_patient')
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fftw_planner_flag= 32
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case('exhaustive','fftw_exhaustive')
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fftw_planner_flag = 8
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case default
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call IO_warning(warning_ID=47_pInt,ext_msg=trim(IO_lc(fftw_planner_string)))
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fftw_planner_flag = 32
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end select
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! writing parameters to output file
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!$OMP CRITICAL (write2out)
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write(6,'(a24,x,e8.1)') ' relevantStrain: ',relevantStrain
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write(6,'(a24,x,e8.1)') ' defgradTolerance: ',defgradTolerance
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write(6,'(a24,x,i8)') ' iJacoStiffness: ',iJacoStiffness
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write(6,'(a24,x,i8)') ' iJacoLpresiduum: ',iJacoLpresiduum
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write(6,'(a24,x,e8.1)') ' pert_Fg: ',pert_Fg
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write(6,'(a24,x,i8)') ' pert_method: ',pert_method
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write(6,'(a24,x,i8)') ' nCryst: ',nCryst
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write(6,'(a24,x,e8.1)') ' subStepMinCryst: ',subStepMinCryst
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write(6,'(a24,x,e8.1)') ' subStepSizeCryst: ',subStepSizeCryst
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write(6,'(a24,x,e8.1)') ' stepIncreaseCryst: ',stepIncreaseCryst
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write(6,'(a24,x,i8)') ' nState: ',nState
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write(6,'(a24,x,i8)') ' nStress: ',nStress
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write(6,'(a24,x,e8.1)') ' rTol_crystalliteState: ',rTol_crystalliteState
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write(6,'(a24,x,e8.1)') ' rTol_crystalliteTemp: ',rTol_crystalliteTemperature
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write(6,'(a24,x,e8.1)') ' rTol_crystalliteStress: ',rTol_crystalliteStress
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write(6,'(a24,x,e8.1)') ' aTol_crystalliteStress: ',aTol_crystalliteStress
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write(6,'(a24,2(x,i8),/)')' integrator: ',numerics_integrator
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write(6,'(a24,x,i8)') ' nHomog: ',nHomog
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write(6,'(a24,x,e8.1)') ' subStepMinHomog: ',subStepMinHomog
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write(6,'(a24,x,e8.1)') ' subStepSizeHomog: ',subStepSizeHomog
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write(6,'(a24,x,e8.1)') ' stepIncreaseHomog: ',stepIncreaseHomog
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write(6,'(a24,x,i8,/)') ' nMPstate: ',nMPstate
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!* RGC parameters
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write(6,'(a24,x,e8.1)') ' aTol_RGC: ',absTol_RGC
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write(6,'(a24,x,e8.1)') ' rTol_RGC: ',relTol_RGC
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write(6,'(a24,x,e8.1)') ' aMax_RGC: ',absMax_RGC
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write(6,'(a24,x,e8.1)') ' rMax_RGC: ',relMax_RGC
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write(6,'(a24,x,e8.1)') ' perturbPenalty_RGC: ',pPert_RGC
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write(6,'(a24,x,e8.1)') ' relevantMismatch_RGC: ',xSmoo_RGC
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write(6,'(a24,x,e8.1)') ' viscosityrate_RGC: ',viscPower_RGC
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write(6,'(a24,x,e8.1)') ' viscositymodulus_RGC: ',viscModus_RGC
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write(6,'(a24,x,e8.1)') ' maxrelaxation_RGC: ',maxdRelax_RGC
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write(6,'(a24,x,e8.1)') ' maxVolDiscrepancy_RGC: ',maxVolDiscr_RGC
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write(6,'(a24,x,e8.1)') ' volDiscrepancyMod_RGC: ',volDiscrMod_RGC
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write(6,'(a24,x,e8.1,/)') ' discrepancyPower_RGC: ',volDiscrPow_RGC
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!* spectral parameters
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write(6,'(a24,x,e8.1)') ' err_div_tol: ',err_div_tol
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write(6,'(a24,x,e8.1)') ' err_stress_tolrel: ',err_stress_tolrel
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write(6,'(a24,x,i8)') ' itmax: ',itmax
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write(6,'(a24,x,L8)') ' memory_efficient: ',memory_efficient
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if(fftw_timelimit<0) then
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write(6,'(a24,x,L8)') ' fftw_timelimit: ',.false.
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else
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write(6,'(a24,x,e8.1)') ' fftw_timelimit: ',fftw_timelimit
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endif
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write(6,'(a24,x,a)') ' fftw_planner_string: ',trim(fftw_planner_string)
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write(6,'(a24,x,i8)') ' fftw_planner_flag: ',fftw_planner_flag
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write(6,'(a24,x,e8.1)') ' rotation_tol: ',rotation_tol
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write(6,'(a24,x,L8,/)') ' divergence_correction: ',divergence_correction
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!* Random seeding parameters
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write(6,'(a24,x,i16,/)') ' fixed_seed: ',fixedSeed
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!$OMP END CRITICAL (write2out)
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!* openMP parameter
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!$ write(6,'(a24,x,i8,/)') ' number of threads: ',DAMASK_NumThreadsInt
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! sanity check
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if (relevantStrain <= 0.0_pReal) call IO_error(260)
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if (defgradTolerance <= 0.0_pReal) call IO_error(294)
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if (iJacoStiffness < 1_pInt) call IO_error(261)
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if (iJacoLpresiduum < 1_pInt) call IO_error(262)
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if (pert_Fg <= 0.0_pReal) call IO_error(263)
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if (pert_method <= 0_pInt .or. pert_method >= 4_pInt) &
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call IO_error(299)
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if (nHomog < 1_pInt) call IO_error(264)
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if (nMPstate < 1_pInt) call IO_error(279) !! missing in IO !!
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if (nCryst < 1_pInt) call IO_error(265)
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if (nState < 1_pInt) call IO_error(266)
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if (nStress < 1_pInt) call IO_error(267)
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|
if (subStepMinCryst <= 0.0_pReal) call IO_error(268)
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if (subStepSizeCryst <= 0.0_pReal) call IO_error(268)
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if (stepIncreaseCryst <= 0.0_pReal) call IO_error(268)
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if (subStepMinHomog <= 0.0_pReal) call IO_error(268)
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|
if (subStepSizeHomog <= 0.0_pReal) call IO_error(268)
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if (stepIncreaseHomog <= 0.0_pReal) call IO_error(268)
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|
if (rTol_crystalliteState <= 0.0_pReal) call IO_error(269)
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|
if (rTol_crystalliteTemperature <= 0.0_pReal) call IO_error(276) !! oops !!
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|
if (rTol_crystalliteStress <= 0.0_pReal) call IO_error(270)
|
|
if (aTol_crystalliteStress <= 0.0_pReal) call IO_error(271)
|
|
if (any(numerics_integrator <= 0_pInt) .or. any(numerics_integrator >= 6_pInt)) &
|
|
call IO_error(298)
|
|
|
|
!* RGC parameters: added <<<updated 17.11.2009>>>
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|
if (absTol_RGC <= 0.0_pReal) call IO_error(272)
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|
if (relTol_RGC <= 0.0_pReal) call IO_error(273)
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|
if (absMax_RGC <= 0.0_pReal) call IO_error(274)
|
|
if (relMax_RGC <= 0.0_pReal) call IO_error(275)
|
|
if (pPert_RGC <= 0.0_pReal) call IO_error(276) !! oops !!
|
|
if (xSmoo_RGC <= 0.0_pReal) call IO_error(277)
|
|
if (viscPower_RGC < 0.0_pReal) call IO_error(278)
|
|
if (viscModus_RGC < 0.0_pReal) call IO_error(278)
|
|
if (refRelaxRate_RGC <= 0.0_pReal) call IO_error(278)
|
|
if (maxdRelax_RGC <= 0.0_pReal) call IO_error(288)
|
|
if (maxVolDiscr_RGC <= 0.0_pReal) call IO_error(289)
|
|
if (volDiscrMod_RGC < 0.0_pReal) call IO_error(289)
|
|
if (volDiscrPow_RGC <= 0.0_pReal) call IO_error(289)
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|
|
|
!* spectral parameters
|
|
if (err_div_tol <= 0.0_pReal) call IO_error(49)
|
|
if (err_stress_tolrel <= 0.0_pReal) call IO_error(49)
|
|
if (itmax <= 1.0_pInt) call IO_error(49)
|
|
|
|
if (fixedSeed <= 0_pInt) then
|
|
!$OMP CRITICAL (write2out)
|
|
write(6,'(a)') 'Random is random!'
|
|
!$OMP END CRITICAL (write2out)
|
|
endif
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|
endsubroutine
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END MODULE numerics
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