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Read numerics.yaml once

This commit is contained in:
Sharan Roongta 2020-06-16 18:47:19 +02:00
parent c19ed21468
commit 19c44d5e97
8 changed files with 89 additions and 68 deletions
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34
src/config.f90
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@ -12,6 +12,8 @@ module config
use IO
use debug
use list
use YAML_parse
use YAML_types
implicit none
private
@ -24,9 +26,8 @@ module config
config_crystallite
type(tPartitionedStringList), public, protected :: &
config_numerics, &
config_debug
character(len=pStringLen), public, protected, allocatable, dimension(:) :: &
config_name_phase, & !< name of each phase
config_name_homogenization, & !< name of each homogenization
@ -109,13 +110,6 @@ subroutine config_init
call IO_error(160,ext_msg='<texture>')
inquire(file='numerics.config', exist=fileExists)
if (fileExists) then
write(6,'(/,a)') ' reading numerics.config'; flush(6)
fileContent = IO_read_ASCII('numerics.config')
call parse_debugAndNumericsConfig(config_numerics,fileContent)
endif
inquire(file='debug.config', exist=fileExists)
if (fileExists) then
write(6,'(/,a)') ' reading debug.config'; flush(6)
@ -140,31 +134,16 @@ recursive function read_materialConfig(fileName,cnt) result(fileContent)
character(len=pStringLen), parameter :: dummy = 'https://damask.mpie.de' !< to fill up remaining array
character(len=:), allocatable :: rawData
integer :: &
fileLength, &
fileUnit, &
startPos, endPos, &
myTotalLines, & !< # lines read from file without include statements
l,i, &
myStat
l,i
logical :: warned
if (present(cnt)) then
if (cnt>10) call IO_error(106,ext_msg=trim(fileName))
endif
!--------------------------------------------------------------------------------------------------
! read data as stream
inquire(file = fileName, size=fileLength)
if (fileLength == 0) then
allocate(fileContent(0))
return
endif
open(newunit=fileUnit, file=fileName, access='stream',&
status='old', position='rewind', action='read',iostat=myStat)
if(myStat /= 0) call IO_error(100,ext_msg=trim(fileName))
allocate(character(len=fileLength)::rawData)
read(fileUnit) rawData
close(fileUnit)
rawData = IO_read(fileName) ! read data as stream
!--------------------------------------------------------------------------------------------------
! count lines to allocate string array
@ -303,9 +282,6 @@ subroutine config_deallocate(what)
case('debug.config')
call config_debug%free
case('numerics.config')
call config_numerics%free
case default
call IO_error(0,ext_msg='config_deallocate')

22
src/grid/DAMASK_grid.f90
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@ -24,6 +24,7 @@ program DAMASK_grid
use grid_damage_spectral
use grid_thermal_spectral
use results
use YAML_types
implicit none
@ -88,10 +89,13 @@ program DAMASK_grid
external :: &
quit
class (tNode), pointer :: &
num_grid
!--------------------------------------------------------------------------------------------------
! init DAMASK (all modules)
call CPFEM_initAll
call CPFEM_initAll
write(6,'(/,a)') ' <<<+- DAMASK_spectral init -+>>>'; flush(6)
write(6,'(/,a)') ' Shanthraj et al., Handbook of Mechanics of Materials, 2019'
@ -107,15 +111,18 @@ program DAMASK_grid
!--------------------------------------------------------------------------------------------------
! assign mechanics solver depending on selected type
select case (trim(config_numerics%getString('spectral_solver',defaultVal='basic')))
case ('basic')
num_grid => numerics_root%get('grid',defaultVal=emptyDict)
select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic')))
case ('Basic')
mech_init => grid_mech_spectral_basic_init
mech_forward => grid_mech_spectral_basic_forward
mech_solution => grid_mech_spectral_basic_solution
mech_updateCoords => grid_mech_spectral_basic_updateCoords
mech_restartWrite => grid_mech_spectral_basic_restartWrite
case ('polarisation')
case ('Polarisation')
if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
call IO_warning(42, ext_msg='debug Divergence')
mech_init => grid_mech_spectral_polarisation_init
@ -124,7 +131,7 @@ program DAMASK_grid
mech_updateCoords => grid_mech_spectral_polarisation_updateCoords
mech_restartWrite => grid_mech_spectral_polarisation_restartWrite
case ('fem')
case ('FEM')
if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
call IO_warning(42, ext_msg='debug Divergence')
mech_init => grid_mech_FEM_init
@ -134,13 +141,14 @@ program DAMASK_grid
mech_restartWrite => grid_mech_FEM_restartWrite
case default
call IO_error(error_ID = 891, ext_msg = config_numerics%getString('spectral_solver'))
call IO_error(error_ID = 891, ext_msg = trim(num_grid%get_asString('solver')))
end select
!--------------------------------------------------------------------------------------------------
! reading information from load case file and to sanity checks
fileContent = IO_read_ASCII(trim(loadCaseFile))
fileContent = IO_readlines(trim(loadCaseFile))
if(size(fileContent) == 0) call IO_error(307,ext_msg='No load case specified')
allocate (loadCases(0)) ! array of load cases
do currentLoadCase = 1, size(fileContent)

10
src/grid/grid_mech_spectral_basic.f90
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@ -21,6 +21,7 @@ module grid_mech_spectral_basic
use homogenization
use discretization_grid
use debug
use YAML_types
implicit none
private
@ -87,7 +88,9 @@ subroutine grid_mech_spectral_basic_init
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
class (tNode), pointer :: &
num_grid
PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: &
F ! pointer to solution data
@ -104,8 +107,9 @@ subroutine grid_mech_spectral_basic_init
write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
write(6,'(a)') ' https://doi.org/10.1016/j.ijplas.2014.02.006'
num%update_gamma = config_numerics%getInt('update_gamma',defaultVal=0) > 0
num_grid => numerics_root%get('grid',defaultVal=emptyDict)
num%update_gamma = num_grid%get_asInt('update_gamma',defaultVal=0) > 0 !ToDo: Make boolean
!--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type ngmres',ierr)

6
src/grid/grid_mech_spectral_polarisation.f90
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@ -22,6 +22,7 @@ module grid_mech_spectral_polarisation
use homogenization
use discretization_grid
use debug
use YAML_types
implicit none
private
@ -94,6 +95,8 @@ subroutine grid_mech_spectral_polarisation_init
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
class (tNode), pointer :: &
num_grid
PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: &
@ -110,7 +113,8 @@ subroutine grid_mech_spectral_polarisation_init
write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
write(6,'(a)') ' https://doi.org/10.1016/j.ijplas.2014.02.006'
num%update_gamma = config_numerics%getInt('update_gamma',defaultVal=0) > 0
num_grid => numerics_root%get('grid',defaultVal=emptyDict)
num%update_gamma = num_grid%get_asInt('update_gamma',defaultVal=0) > 0
!--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc

21
src/grid/spectral_utilities.f90
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@ -19,6 +19,7 @@ module spectral_utilities
use config
use discretization
use homogenization
use YAML_types
implicit none
private
@ -117,7 +118,7 @@ module spectral_utilities
divergence_correction !< scale divergence/curl calculation: [0: no correction, 1: size scaled to 1, 2: size scaled to Npoints]
logical :: &
memory_efficient !< calculate gamma operator on the fly
character(len=pStringLen) :: &
character(len=:), allocatable :: &
spectral_derivative, & !< approximation used for derivatives in Fourier space
FFTW_plan_mode, & !< FFTW plan mode, see www.fftw.org
PETSc_options
@ -188,6 +189,8 @@ subroutine utilities_init
scalarSize = 1_C_INTPTR_T, &
vecSize = 3_C_INTPTR_T, &
tensorSize = 9_C_INTPTR_T
class (tNode) , pointer :: &
num_grid
write(6,'(/,a)') ' <<<+- spectral_utilities init -+>>>'
@ -226,12 +229,14 @@ subroutine utilities_init
write(6,'(/,a,3(i12 ))') ' grid a b c: ', grid
write(6,'(a,3(es12.5))') ' size x y z: ', geomSize
num%memory_efficient = config_numerics%getInt ('memory_efficient', defaultVal=1) > 0
num%FFTW_timelimit = config_numerics%getFloat ('fftw_timelimit', defaultVal=-1.0_pReal)
num%divergence_correction = config_numerics%getInt ('divergence_correction', defaultVal=2)
num%spectral_derivative = config_numerics%getString('spectral_derivative', defaultVal='continuous')
num%FFTW_plan_mode = config_numerics%getString('fftw_plan_mode', defaultVal='FFTW_MEASURE')
num_grid => numerics_root%get('grid',defaultVal=emptyDict)
num%memory_efficient = num_grid%get_asInt ('memory_efficient', defaultVal=1) > 0
num%FFTW_timelimit = num_grid%get_asFloat ('fftw_timelimit', defaultVal=-1.0_pReal)
num%divergence_correction = num_grid%get_asInt ('divergence_correction', defaultVal=2)
num%spectral_derivative = num_grid%get_asString('derivative', defaultVal='continuous')
num%FFTW_plan_mode = num_grid%get_asString('fftw_plan_mode', defaultVal='FFTW_MEASURE')
if (num%divergence_correction < 0 .or. num%divergence_correction > 2) &
call IO_error(301,ext_msg='divergence_correction')
@ -241,7 +246,7 @@ subroutine utilities_init
spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID
case ('central_difference')
spectral_derivative_ID = DERIVATIVE_CENTRAL_DIFF_ID
case ('fwbw_difference')
case ('FWBW_difference')
spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID
case default
call IO_error(892,ext_msg=trim(num%spectral_derivative))

26
src/homogenization.f90
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@ -23,6 +23,7 @@ module homogenization
use damage_local
use damage_nonlocal
use results
use YAML_types
implicit none
private
@ -59,7 +60,9 @@ module homogenization
module subroutine mech_isostrain_init
end subroutine mech_isostrain_init
module subroutine mech_RGC_init
module subroutine mech_RGC_init(num_homogMech)
class(tNode), pointer, intent(in) :: &
num_homogMech
end subroutine mech_RGC_init
@ -131,9 +134,18 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine homogenization_init
class (tNode) , pointer :: &
num_homog, &
num_homogMech, &
num_homogGeneric
num_homog => numerics_root%get('homogenization',defaultVal=emptyDict)
num_homogMech => num_homog%get('mech',defaultVal=emptyDict)
num_homogGeneric => num_homog%get('generic',defaultVal=emptyDict)
if (any(homogenization_type == HOMOGENIZATION_NONE_ID)) call mech_none_init
if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call mech_isostrain_init
if (any(homogenization_type == HOMOGENIZATION_RGC_ID)) call mech_RGC_init
if (any(homogenization_type == HOMOGENIZATION_RGC_ID)) call mech_RGC_init(num_homogMech)
if (any(thermal_type == THERMAL_isothermal_ID)) call thermal_isothermal_init
if (any(thermal_type == THERMAL_adiabatic_ID)) call thermal_adiabatic_init
@ -157,10 +169,12 @@ subroutine homogenization_init
if (debug_g < 1 .or. debug_g > homogenization_Ngrains(material_homogenizationAt(debug_e))) &
call IO_error(602,ext_msg='constituent', el=debug_e, g=debug_g)
num%nMPstate = config_numerics%getInt( 'nmpstate', defaultVal=10)
num%subStepMinHomog = config_numerics%getFloat('substepminhomog', defaultVal=1.0e-3_pReal)
num%subStepSizeHomog = config_numerics%getFloat('substepsizehomog', defaultVal=0.25_pReal)
num%stepIncreaseHomog = config_numerics%getFloat('stepincreasehomog', defaultVal=1.5_pReal)
num%nMPstate = num_homogGeneric%get_asInt( 'nMPstate', defaultVal=10)
num%subStepMinHomog = num_homogGeneric%get_asFloat('subStepMin', defaultVal=1.0e-3_pReal)
num%subStepSizeHomog = num_homogGeneric%get_asFloat('subStepSize', defaultVal=0.25_pReal)
num%stepIncreaseHomog = num_homogGeneric%get_asFloat('stepIncrease', defaultVal=1.5_pReal)
if (num%nMPstate < 1) call IO_error(301,ext_msg='nMPstate')
if (num%subStepMinHomog <= 0.0_pReal) call IO_error(301,ext_msg='subStepMinHomog')
if (num%subStepSizeHomog <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeHomog')

37
src/homogenization_mech_RGC.f90
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@ -75,13 +75,19 @@ contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields, reads information from material configuration file
!--------------------------------------------------------------------------------------------------
module subroutine mech_RGC_init
module subroutine mech_RGC_init(num_homogMech)
class(tNode), pointer, intent(in) :: &
num_homogMech
integer :: &
Ninstance, &
h, &
NofMyHomog, &
sizeState, nIntFaceTot
class (tNode), pointer :: &
num_RGC
write(6,'(/,a)') ' <<<+- homogenization_'//HOMOGENIZATION_RGC_label//' init -+>>>'; flush(6)
@ -99,20 +105,23 @@ module subroutine mech_RGC_init
allocate(state(Ninstance))
allocate(state0(Ninstance))
allocate(dependentState(Ninstance))
num_RGC => num_homogMech%get('RGC',defaultVal=emptyDict)
num%atol = num_RGC%get_asFloat('atol', defaultVal=1.0e+4_pReal)
num%rtol = num_RGC%get_asFloat('rtol', defaultVal=1.0e-3_pReal)
num%absMax = num_RGC%get_asFloat('amax', defaultVal=1.0e+10_pReal)
num%relMax = num_RGC%get_asFloat('rmax', defaultVal=1.0e+2_pReal)
num%pPert = num_RGC%get_asFloat('perturbpenalty', defaultVal=1.0e-7_pReal)
num%xSmoo = num_RGC%get_asFloat('relvantmismatch', defaultVal=1.0e-5_pReal)
num%viscPower = num_RGC%get_asFloat('viscositypower', defaultVal=1.0e+0_pReal)
num%viscModus = num_RGC%get_asFloat('viscositymodulus', defaultVal=0.0e+0_pReal)
num%refRelaxRate = num_RGC%get_asFloat('refrelaxationrate',defaultVal=1.0e-3_pReal)
num%maxdRelax = num_RGC%get_asFloat('maxrelaxationrate',defaultVal=1.0e+0_pReal)
num%maxVolDiscr = num_RGC%get_asFloat('maxvoldiscrepancy',defaultVal=1.0e-5_pReal)
num%volDiscrMod = num_RGC%get_asFloat('voldiscrepancymod',defaultVal=1.0e+12_pReal)
num%volDiscrPow = num_RGC%get_asFloat('dicrepancypower', defaultVal=5.0_pReal)
num%atol = config_numerics%getFloat('atol_rgc', defaultVal=1.0e+4_pReal)
num%rtol = config_numerics%getFloat('rtol_rgc', defaultVal=1.0e-3_pReal)
num%absMax = config_numerics%getFloat('amax_rgc', defaultVal=1.0e+10_pReal)
num%relMax = config_numerics%getFloat('rmax_rgc', defaultVal=1.0e+2_pReal)
num%pPert = config_numerics%getFloat('perturbpenalty_rgc', defaultVal=1.0e-7_pReal)
num%xSmoo = config_numerics%getFloat('relvantmismatch_rgc', defaultVal=1.0e-5_pReal)
num%viscPower = config_numerics%getFloat('viscositypower_rgc', defaultVal=1.0e+0_pReal)
num%viscModus = config_numerics%getFloat('viscositymodulus_rgc', defaultVal=0.0e+0_pReal)
num%refRelaxRate = config_numerics%getFloat('refrelaxationrate_rgc',defaultVal=1.0e-3_pReal)
num%maxdRelax = config_numerics%getFloat('maxrelaxationrate_rgc',defaultVal=1.0e+0_pReal)
num%maxVolDiscr = config_numerics%getFloat('maxvoldiscrepancy_rgc',defaultVal=1.0e-5_pReal)
num%volDiscrMod = config_numerics%getFloat('voldiscrepancymod_rgc',defaultVal=1.0e+12_pReal)
num%volDiscrPow = config_numerics%getFloat('dicrepancypower_rgc', defaultVal=5.0_pReal)
if (num%atol <= 0.0_pReal) call IO_error(301,ext_msg='absTol_RGC')
if (num%rtol <= 0.0_pReal) call IO_error(301,ext_msg='relTol_RGC')

1
src/numerics.f90
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@ -111,6 +111,7 @@ subroutine numerics_init
!$ endif
!$ call omp_set_num_threads(DAMASK_NumThreadsInt) ! set number of threads for parallel execution
numerics_root => emptyDict
inquire(file='numerics.yaml', exist=fexist)
fileExists: if (fexist) then