DAMASK_EICMD/code/numerics.f90

398 lines
25 KiB
Fortran

! 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 <http://www.gnu.org/licenses/>.
!
!##############################################################
!* $Id$
!##############################################################
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 deviation of deformation gradient that is still allowed (used by CPFEM to determine outdated ffn1)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 ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
!*** 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