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Merge branch 'restructure-numerics' into 'development' 

grid solver related changes

See merge request damask/DAMASK!775
This commit is contained in:
Martin Diehl 2023-07-18 02:23:31 +00:00
parent a8f222f4a2 37c0b59afd
commit aab5412180
14 changed files with 300 additions and 202 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit 1a592253655a79ca26e29059339ed2bcb34eff9d Subproject commit 162106e6379d484ee101981c66e3f159d2f8821a

58
examples/config/numerics.yaml
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@ -25,30 +25,40 @@ homogenization:
stepIncrease: 1.5 # increase of next substep size when previous substep converged in homogenization (value higher than 1) stepIncrease: 1.5 # increase of next substep size when previous substep converged in homogenization (value higher than 1)
nMPstate: 10 # materialpoint state loop limit nMPstate: 10 # materialpoint state loop limit
grid: solver:
eps_div_atol: 1.0e-3 # absolute tolerance for fulfillment of stress equilibrium grid:
eps_div_rtol: 5.0e-4 # relative tolerance for fulfillment of stress equilibrium N_staggered_iter_max: 10 # max number of field level staggered iterations
eps_curl_atol: 1.0e-12 # absolute tolerance for fulfillment of strain compatibility N_cutback_max: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
eps_curl_rtol: 5.0e-4 # relative tolerance for fulfillment of strain compatibility
eps_stress_atol: 1.0e+3 # absolute tolerance for fulfillment of stress BC damage:
eps_stress_rtol: 0.01 # relative tolerance for fulfillment of stress BC N_iter_max: 100 # maximum iteration number
eps_damage_atol: 1.0e-2 # absolute tolerance for damage evolution eps_abs_phi: 1.0e-2 # absolute tolerance for damage evolution
eps_damage_rtol: 1.0e-6 # relative tolerance for damage evolution eps_rel_phi: 1.0e-6 # relative tolerance for damage evolution
eps_thermal_atol: 1.0e-2 # absolute tolerance for thermal equilibrium thermal:
eps_thermal_rtol: 1.0e-6 # relative tolerance for thermal equilibrium N_iter_max: 100 # maximum iteration number
itmax: 250 # Maximum iteration number eps_abs_T: 1.0e-2 # absolute tolerance for thermal equilibrium
itmin: 2 # Minimum iteration number eps_rel_T: 1.0e-6 # relative tolerance for thermal equilibrium
fftw_timelimit: -1.0 # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
fftw_plan_mode: FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag mechanical:
maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc) eps_abs_div(P): 1.0e-4 # absolute tolerance for fulfillment of stress equilibrium
maxStaggeredIter: 10 # max number of field level staggered iterations eps_rel_div(P): 5.0e-4 # relative tolerance for fulfillment of stress equilibrium
memory_efficient: 1 # Precalculate Gamma-operator (81 double per point) eps_abs_P: 1.0e3 # absolute tolerance for fulfillment of stress BC
update_gamma: false # Update Gamma-operator with current dPdF (not possible if memory_efficient=1) eps_rel_P: 1.0e-3 # relative tolerance for fulfillment of stress BC
divergence_correction: 2 # Use size-independent divergence criterion N_iter_min: 1 # minimum iteration number
derivative: continuous # Approximation used for derivatives in Fourier space N_iter_max: 100 # maximum iteration number
petsc_options: -snes_type ngmres -snes_ngmres_anderson # PetSc solver options update_gamma: false # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
alpha: 1.0 # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
beta: 1.0 # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme FFT:
memory_efficient: True # Precalculate Gamma-operator (81 double per point)
divergence_correction: size+grid # Use size-independent divergence criterion
derivative: continuous # Approximation used for derivatives in Fourier space
FFTW_plan_mode: FFTW_MEASURE # planing-rigor flag, see manual on www.fftw.org
FFTW_timelimit: -1.0 # timelimit of plan creation for FFTW, see manual on www.fftw.org. -1.0: disable timelimit
PETSc_options: -snes_type ngmres -snes_ngmres_anderson # PETSc solver options
alpha: 1.0 # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
beta: 1.0 # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
eps_abs_curl(F): 1.0e-10 # absolute tolerance for fulfillment of strain compatibility
eps_rel_curl(F): 5.0e-4 # relative tolerance for fulfillment of strain compatibility
mesh: mesh:
maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc) maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)

8
examples/grid/numerics.yaml
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@ -1,3 +1,5 @@
grid: solver:
itmin: 4 grid:
itmax: 40 mechanical:
N_iter_min: 4
N_iter_max: 40

9
src/IO.f90
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@ -11,6 +11,7 @@ module IO
IO_STDERR => ERROR_UNIT IO_STDERR => ERROR_UNIT
use prec use prec
use constants
use misc use misc
implicit none(type,external) implicit none(type,external)
@ -20,11 +21,8 @@ module IO
IO_WHITESPACE = achar(44)//achar(32)//achar(9)//achar(10)//achar(13), & !< whitespace characters IO_WHITESPACE = achar(44)//achar(32)//achar(9)//achar(10)//achar(13), & !< whitespace characters
IO_QUOTES = "'"//'"' IO_QUOTES = "'"//'"'
character, parameter, public :: & character, parameter, public :: &
IO_EOL = new_line('DAMASK'), & !< end of line character IO_EOL = LF, & !< end of line character
IO_COMMENT = '#' IO_COMMENT = '#'
character, parameter :: &
CR = achar(13), &
LF = IO_EOL
public :: & public :: &
IO_init, & IO_init, &
@ -294,9 +292,6 @@ pure function IO_lc(str)
character(len=*), intent(in) :: str !< string to convert character(len=*), intent(in) :: str !< string to convert
character(len=len(str)) :: IO_lc character(len=len(str)) :: IO_lc
character(len=*), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz'
character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
integer :: i,n integer :: i,n

2
src/Marc/DAMASK_Marc.f90
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@ -142,8 +142,8 @@ end function solverIsSymmetric
end module DAMASK_interface end module DAMASK_interface
#include "../parallelization.f90" #include "../parallelization.f90"
#include "../misc.f90"
#include "../constants.f90" #include "../constants.f90"
#include "../misc.f90"
#include "../IO.f90" #include "../IO.f90"
#include "../YAML_types.f90" #include "../YAML_types.f90"
#include "../YAML_parse.f90" #include "../YAML_parse.f90"

7
src/constants.f90
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@ -13,4 +13,11 @@ module constants
K_B = 1.380649e-23_pREAL, & !< Boltzmann constant in J/Kelvin (https://doi.org/10.1351/goldbook) K_B = 1.380649e-23_pREAL, & !< Boltzmann constant in J/Kelvin (https://doi.org/10.1351/goldbook)
N_A = 6.02214076e23_pREAL !< Avogadro constant in 1/mol (https://doi.org/10.1351/goldbook) N_A = 6.02214076e23_pREAL !< Avogadro constant in 1/mol (https://doi.org/10.1351/goldbook)
character, parameter :: &
CR = achar(13), &
LF = new_line('DAMASK')
character(len=*), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz'
character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
end module constants end module constants

44
src/grid/DAMASK_grid.f90
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@ -24,7 +24,7 @@ program DAMASK_grid
use material use material
use spectral_utilities use spectral_utilities
use grid_mechanical_spectral_basic use grid_mechanical_spectral_basic
use grid_mechanical_spectral_polarisation use grid_mechanical_spectral_polarization
use grid_mechanical_FEM use grid_mechanical_FEM
use grid_damage_spectral use grid_damage_spectral
use grid_thermal_spectral use grid_thermal_spectral
@ -107,7 +107,8 @@ program DAMASK_grid
external :: & external :: &
quit quit
type(tDict), pointer :: & type(tDict), pointer :: &
config_load, & load, &
num_solver, &
num_grid, & num_grid, &
load_step, & load_step, &
solver, & solver, &
@ -122,6 +123,7 @@ program DAMASK_grid
character(len=:), allocatable :: & character(len=:), allocatable :: &
fileContent, fname fileContent, fname
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! init DAMASK (all modules) ! init DAMASK (all modules)
@ -134,12 +136,16 @@ program DAMASK_grid
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read (and check) field parameters from numerics file ! read (and check) field parameters from numerics file
num_grid => config_numerics%get_dict('grid', defaultVal=emptyDict)
stagItMax = num_grid%get_asInt('maxStaggeredIter',defaultVal=10)
maxCutBack = num_grid%get_asInt('maxCutBack',defaultVal=3)
if (stagItMax < 0) call IO_error(301,ext_msg='maxStaggeredIter') num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict)
if (maxCutBack < 0) call IO_error(301,ext_msg='maxCutBack') num_grid => num_solver%get_dict('grid',defaultVal=emptyDict)
stagItMax = num_grid%get_asInt('N_staggered_iter_max',defaultVal=10)
maxCutBack = num_grid%get_asInt('N_cutback_max',defaultVal=3)
if (stagItMax < 0) call IO_error(301,ext_msg='N_staggered_iter_max')
if (maxCutBack < 0) call IO_error(301,ext_msg='N_cutback_max')
if (worldrank == 0) then if (worldrank == 0) then
fileContent = IO_read(CLI_loadFile) fileContent = IO_read(CLI_loadFile)
@ -151,8 +157,8 @@ program DAMASK_grid
end if end if
call parallelization_bcast_str(fileContent) call parallelization_bcast_str(fileContent)
config_load => YAML_parse_str_asDict(fileContent) load => YAML_parse_str_asDict(fileContent)
solver => config_load%get_dict('solver') solver => load%get_dict('solver')
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! assign mechanics solver depending on selected type ! assign mechanics solver depending on selected type
@ -167,11 +173,11 @@ program DAMASK_grid
mechanical_restartWrite => grid_mechanical_spectral_basic_restartWrite mechanical_restartWrite => grid_mechanical_spectral_basic_restartWrite
case ('spectral_polarization') case ('spectral_polarization')
mechanical_init => grid_mechanical_spectral_polarisation_init mechanical_init => grid_mechanical_spectral_polarization_init
mechanical_forward => grid_mechanical_spectral_polarisation_forward mechanical_forward => grid_mechanical_spectral_polarization_forward
mechanical_solution => grid_mechanical_spectral_polarisation_solution mechanical_solution => grid_mechanical_spectral_polarization_solution
mechanical_updateCoords => grid_mechanical_spectral_polarisation_updateCoords mechanical_updateCoords => grid_mechanical_spectral_polarization_updateCoords
mechanical_restartWrite => grid_mechanical_spectral_polarisation_restartWrite mechanical_restartWrite => grid_mechanical_spectral_polarization_restartWrite
case ('FEM') case ('FEM')
mechanical_init => grid_mechanical_FEM_init mechanical_init => grid_mechanical_FEM_init
@ -206,7 +212,7 @@ program DAMASK_grid
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
load_steps => config_load%get_list('loadstep') load_steps => load%get_list('loadstep')
allocate(loadCases(load_steps%length)) ! array of load cases allocate(loadCases(load_steps%length)) ! array of load cases
do l = 1, load_steps%length do l = 1, load_steps%length
@ -313,21 +319,21 @@ program DAMASK_grid
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! doing initialization depending on active solvers ! doing initialization depending on active solvers
call spectral_Utilities_init() call spectral_utilities_init()
do field = 2, nActiveFields do field = 2, nActiveFields
select case (ID(field)) select case (ID(field))
case (FIELD_THERMAL_ID) case (FIELD_THERMAL_ID)
call grid_thermal_spectral_init() call grid_thermal_spectral_init(num_grid)
case (FIELD_DAMAGE_ID) case (FIELD_DAMAGE_ID)
call grid_damage_spectral_init() call grid_damage_spectral_init(num_grid)
end select end select
end do end do
call mechanical_init() call mechanical_init(num_grid)
call config_numerics_deallocate() call config_numerics_deallocate()
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

45
src/grid/grid_damage_spectral.f90
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@ -16,6 +16,7 @@ module grid_damage_spectral
use prec use prec
use parallelization use parallelization
use IO use IO
use misc
use CLI use CLI
use HDF5_utilities use HDF5_utilities
use HDF5 use HDF5
@ -68,9 +69,11 @@ module grid_damage_spectral
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields and fills them with data !> @brief Allocate all necessary fields and fill them with data, potentially from restart file.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine grid_damage_spectral_init() subroutine grid_damage_spectral_init(num_grid)
type(tDict), pointer, intent(in) :: num_grid
PetscInt, dimension(0:worldsize-1) :: localK PetscInt, dimension(0:worldsize-1) :: localK
integer :: i, j, k, ce integer :: i, j, k, ce
@ -82,10 +85,13 @@ subroutine grid_damage_spectral_init()
integer(HID_T) :: fileHandle, groupHandle integer(HID_T) :: fileHandle, groupHandle
real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN
type(tDict), pointer :: & type(tDict), pointer :: &
num_grid, & num_grid_damage
num_generic
character(len=pSTRLEN) :: & character(len=pSTRLEN) :: &
snes_type snes_type
character(len=:), allocatable :: &
extmsg, &
petsc_options
print'(/,1x,a)', '<<<+- grid_spectral_damage init -+>>>' print'(/,1x,a)', '<<<+- grid_spectral_damage init -+>>>'
@ -96,26 +102,27 @@ subroutine grid_damage_spectral_init()
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks ! read numerical parameters and do sanity checks
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict) num_grid_damage => num_grid%get_dict('damage',defaultVal=emptyDict)
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
num%eps_damage_atol = num_grid%get_asReal ('eps_damage_atol',defaultVal=1.0e-2_pREAL)
num%eps_damage_rtol = num_grid%get_asReal ('eps_damage_rtol',defaultVal=1.0e-6_pREAL)
num_generic => config_numerics%get_dict('generic',defaultVal=emptyDict) num%itmax = num_grid_damage%get_asInt('N_iter_max', defaultVal=100)
num%phi_min = num_generic%get_asReal('phi_min', defaultVal=1.0e-6_pREAL) num%eps_damage_atol = num_grid_damage%get_asReal('eps_abs_phi',defaultVal=1.0e-2_pREAL)
num%eps_damage_rtol = num_grid_damage%get_asReal('eps_rel_phi',defaultVal=1.0e-6_pREAL)
num%phi_min = num_grid_damage%get_asReal('phi_min', defaultVal=1.0e-6_pREAL)
if (num%phi_min < 0.0_pREAL) call IO_error(301,ext_msg='phi_min') extmsg = ''
if (num%itmax <= 1) call IO_error(301,ext_msg='itmax') if (num%eps_damage_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_phi'
if (num%eps_damage_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_damage_atol') if (num%eps_damage_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_phi'
if (num%eps_damage_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_damage_rtol') if (num%phi_min < 0.0_pREAL) extmsg = trim(extmsg)//' phi_min'
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc ! set default and user defined options for PETSc
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-damage_snes_type newtonls -damage_snes_mf & petsc_options = misc_prefixOptions('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// &
&-damage_snes_ksp_ew -damage_ksp_type fgmres',err_PETSc) num_grid_damage%get_asStr('PETSc_options',defaultVal=''),'damage_')
CHKERRQ(err_PETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc) CHKERRQ(err_PETSc)
CHKERRQ(err_PETSc)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! init fields ! init fields

53
src/grid/grid_mech_FEM.f90
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@ -15,8 +15,9 @@ module grid_mechanical_FEM
use prec use prec
use parallelization use parallelization
use CLI
use IO use IO
use misc
use CLI
use HDF5 use HDF5
use HDF5_utilities use HDF5_utilities
use math use math
@ -94,9 +95,11 @@ module grid_mechanical_FEM
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields and fills them with data, potentially from restart info !> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine grid_mechanical_FEM_init subroutine grid_mechanical_FEM_init(num_grid)
type(tDict), pointer, intent(in) :: num_grid
real(pREAL), parameter :: HGCoeff = 0.0e-2_pREAL real(pREAL), parameter :: HGCoeff = 0.0e-2_pREAL
real(pREAL), parameter, dimension(4,8) :: & real(pREAL), parameter, dimension(4,8) :: &
@ -118,41 +121,41 @@ subroutine grid_mechanical_FEM_init
PetscInt, dimension(0:worldsize-1) :: localK PetscInt, dimension(0:worldsize-1) :: localK
integer(HID_T) :: fileHandle, groupHandle integer(HID_T) :: fileHandle, groupHandle
type(tDict), pointer :: & type(tDict), pointer :: &
num_grid num_grid_mech
character(len=pSTRLEN) :: & character(len=:), allocatable :: &
extmsg = '' extmsg, &
petsc_options
print'(/,1x,a)', '<<<+- grid_mechanical_FEM init -+>>>'; flush(IO_STDOUT) print'(/,1x,a)', '<<<+- grid_mechanical_FEM init -+>>>'; flush(IO_STDOUT)
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks ! read numerical parameters and do sanity checks
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict) num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
num%eps_div_atol = num_grid%get_asReal('eps_div_atol', defaultVal=1.0e-4_pREAL) num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1)
num%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL) num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100)
num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL) num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)',defaultVal=1.0e-4_pREAL)
num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL) num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)',defaultVal=5.0e-4_pREAL)
num%itmin = num_grid%get_asInt ('itmin',defaultVal=1) num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL)
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250) num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL)
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_atol' extmsg = ''
if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol' if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)'
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol' if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)'
if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol' if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P'
if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax' if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P'
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin' if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' N_iter_min'
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg)) if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc ! set default and user defined options for PETSc
call PetscOptionsInsertString(PETSC_NULL_OPTIONS, &
'-mechanical_snes_type newtonls -mechanical_ksp_type fgmres & petsc_options = misc_prefixOptions('-snes_type newtonls -ksp_type fgmres -ksp_max_it 25 '// &
&-mechanical_ksp_max_it 25', & num_grid_mech%get_asStr('PETSc_options',defaultVal='') ,'mechanical_')
err_PETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
CHKERRQ(err_PETSc)
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
CHKERRQ(err_PETSc) CHKERRQ(err_PETSc)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

52
src/grid/grid_mech_spectral_basic.f90
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@ -16,13 +16,13 @@ module grid_mechanical_spectral_basic
use prec use prec
use parallelization use parallelization
use CLI use CLI
use misc
use IO use IO
use HDF5 use HDF5
use HDF5_utilities use HDF5_utilities
use math use math
use rotations use rotations
use spectral_utilities use spectral_utilities
use config
use homogenization use homogenization
use discretization_grid use discretization_grid
@ -101,9 +101,11 @@ module grid_mechanical_spectral_basic
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields and fills them with data, potentially from restart info !> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine grid_mechanical_spectral_basic_init() subroutine grid_mechanical_spectral_basic_init(num_grid)
type(tDict), pointer, intent(in) :: num_grid
real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P
PetscErrorCode :: err_PETSc PetscErrorCode :: err_PETSc
@ -114,9 +116,11 @@ subroutine grid_mechanical_spectral_basic_init()
real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n
integer(HID_T) :: fileHandle, groupHandle integer(HID_T) :: fileHandle, groupHandle
type(tDict), pointer :: & type(tDict), pointer :: &
num_grid num_grid_fft, &
character(len=pSTRLEN) :: & num_grid_mech
extmsg = '' character(len=:), allocatable :: &
extmsg, &
petsc_options
print'(/,1x,a)', '<<<+- grid_mechanical_spectral_basic init -+>>>'; flush(IO_STDOUT) print'(/,1x,a)', '<<<+- grid_mechanical_spectral_basic init -+>>>'; flush(IO_STDOUT)
@ -129,30 +133,32 @@ subroutine grid_mechanical_spectral_basic_init()
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks ! read numerical parameters and do sanity checks
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict) num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict)
num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
num%update_gamma = num_grid%get_asBool('update_gamma', defaultVal=.false.) num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1)
num%eps_div_atol = num_grid%get_asReal('eps_div_atol', defaultVal=1.0e-4_pREAL) num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100)
num%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL) num%update_gamma = num_grid_mech%get_asBool('update_gamma',defaultVal=.false.)
num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL) num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pREAL)
num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL) num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pREAL)
num%itmin = num_grid%get_asInt ('itmin',defaultVal=1) num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL)
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250) num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL)
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_atol' extmsg = ''
if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol' if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)'
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol' if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)'
if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol' if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P'
if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax' if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P'
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin' if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' N_iter_min'
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg)) if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc ! set default and user defined options for PETSc
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc) petsc_options = misc_prefixOptions('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), &
CHKERRQ(err_PETSc) 'mechanical_')
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
CHKERRQ(err_PETSc) CHKERRQ(err_PETSc)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

96
src/grid/grid_mech_spectral_polarisation.f90 → src/grid/grid_mech_spectral_polarization.f90
View File

@ -4,7 +4,7 @@
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Grid solver for mechanics: Spectral Polarisation !> @brief Grid solver for mechanics: Spectral Polarisation
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module grid_mechanical_spectral_polarisation module grid_mechanical_spectral_polarization
#include <petsc/finclude/petscsnes.h> #include <petsc/finclude/petscsnes.h>
#include <petsc/finclude/petscdmda.h> #include <petsc/finclude/petscdmda.h>
use PETScDMDA use PETScDMDA
@ -16,6 +16,7 @@ module grid_mechanical_spectral_polarisation
use prec use prec
use parallelization use parallelization
use CLI use CLI
use misc
use IO use IO
use HDF5 use HDF5
use HDF5_utilities use HDF5_utilities
@ -103,18 +104,20 @@ module grid_mechanical_spectral_polarisation
totalIter = 0 !< total iteration in current increment totalIter = 0 !< total iteration in current increment
public :: & public :: &
grid_mechanical_spectral_polarisation_init, & grid_mechanical_spectral_polarization_init, &
grid_mechanical_spectral_polarisation_solution, & grid_mechanical_spectral_polarization_solution, &
grid_mechanical_spectral_polarisation_forward, & grid_mechanical_spectral_polarization_forward, &
grid_mechanical_spectral_polarisation_updateCoords, & grid_mechanical_spectral_polarization_updateCoords, &
grid_mechanical_spectral_polarisation_restartWrite grid_mechanical_spectral_polarization_restartWrite
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields and fills them with data, potentially from restart info !> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine grid_mechanical_spectral_polarisation_init() subroutine grid_mechanical_spectral_polarization_init(num_grid)
type(tDict), pointer, intent(in) :: num_grid
real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P
PetscErrorCode :: err_PETSc PetscErrorCode :: err_PETSc
@ -127,9 +130,11 @@ subroutine grid_mechanical_spectral_polarisation_init()
real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n
integer(HID_T) :: fileHandle, groupHandle integer(HID_T) :: fileHandle, groupHandle
type(tDict), pointer :: & type(tDict), pointer :: &
num_grid num_grid_fft,&
character(len=pSTRLEN) :: & num_grid_mech
extmsg = '' character(len=:), allocatable :: &
extmsg, &
petsc_options
print '(/,1x,a)', '<<<+- grid_mechanical_spectral_polarization init -+>>>'; flush(IO_STDOUT) print '(/,1x,a)', '<<<+- grid_mechanical_spectral_polarization init -+>>>'; flush(IO_STDOUT)
@ -137,41 +142,42 @@ subroutine grid_mechanical_spectral_polarisation_init()
print '(/,1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015' print '(/,1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print '( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006' print '( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006'
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks ! read numerical parameters and do sanity checks
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict) num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict)
num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
num%update_gamma = num_grid%get_asBool('update_gamma', defaultVal=.false.) num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1)
num%eps_div_atol = num_grid%get_asReal('eps_div_atol', defaultVal=1.0e-4_pREAL) num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100)
num%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL) num%update_gamma = num_grid_mech%get_asBool('update_gamma',defaultVal=.false.)
num%eps_curl_atol = num_grid%get_asReal('eps_curl_atol', defaultVal=1.0e-10_pREAL) num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pREAL)
num%eps_curl_rtol = num_grid%get_asReal('eps_curl_rtol', defaultVal=5.0e-4_pREAL) num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pREAL)
num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL) num%eps_curl_atol = num_grid_mech%get_asReal('eps_abs_curl(F)',defaultVal=1.0e-10_pREAL)
num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL) num%eps_curl_rtol = num_grid_mech%get_asReal('eps_rel_curl(F)',defaultVal=5.0e-4_pREAL)
num%itmin = num_grid%get_asInt ('itmin', defaultVal=1) num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL)
num%itmax = num_grid%get_asInt ('itmax', defaultVal=250) num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL)
num%alpha = num_grid%get_asReal('alpha', defaultVal=1.0_pREAL) num%alpha = num_grid_mech%get_asReal('alpha', defaultVal=1.0_pREAL)
num%beta = num_grid%get_asReal('beta', defaultVal=1.0_pREAL) num%beta = num_grid_mech%get_asReal('beta', defaultVal=1.0_pREAL)
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_atol' extmsg = ''
if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol' if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)'
if (num%eps_curl_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_curl_atol' if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)'
if (num%eps_curl_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_curl_rtol' if (num%eps_curl_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_curl(F)'
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol' if (num%eps_curl_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_curl(F)'
if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol' if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P'
if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax' if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P'
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin'
if (num%alpha <= 0.0_pREAL .or. num%alpha > 2.0_pREAL) extmsg = trim(extmsg)//' alpha' if (num%alpha <= 0.0_pREAL .or. num%alpha > 2.0_pREAL) extmsg = trim(extmsg)//' alpha'
if (num%beta < 0.0_pREAL .or. num%beta > 2.0_pREAL) extmsg = trim(extmsg)//' beta' if (num%beta < 0.0_pREAL .or. num%beta > 2.0_pREAL) extmsg = trim(extmsg)//' beta'
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' N_iter_min'
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg)) if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc ! set default and user defined options for PETSc
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc) petsc_options = misc_prefixOptions('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), &
CHKERRQ(err_PETSc) 'mechanical_')
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
CHKERRQ(err_PETSc) CHKERRQ(err_PETSc)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -286,13 +292,13 @@ subroutine grid_mechanical_spectral_polarisation_init()
C_scale = C_minMaxAvg C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg) S_scale = math_invSym3333(C_minMaxAvg)
end subroutine grid_mechanical_spectral_polarisation_init end subroutine grid_mechanical_spectral_polarization_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief solution for the Polarisation scheme with internal iterations !> @brief solution for the Polarisation scheme with internal iterations
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(solution) function grid_mechanical_spectral_polarization_solution(incInfoIn) result(solution)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! input data for solution ! input data for solution
@ -327,14 +333,14 @@ function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(soluti
terminallyIll = .false. terminallyIll = .false.
P_aim = merge(P_av,P_aim,params%stress_mask) P_aim = merge(P_av,P_aim,params%stress_mask)
end function grid_mechanical_spectral_polarisation_solution end function grid_mechanical_spectral_polarization_solution
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief forwarding routine !> @brief forwarding routine
!> @details find new boundary conditions and best F estimate for end of current timestep !> @details find new boundary conditions and best F estimate for end of current timestep
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,& subroutine grid_mechanical_spectral_polarization_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
deformation_BC,stress_BC,rotation_BC) deformation_BC,stress_BC,rotation_BC)
logical, intent(in) :: & logical, intent(in) :: &
@ -428,13 +434,13 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
params%rotation_BC = rotation_BC params%rotation_BC = rotation_BC
params%Delta_t = Delta_t params%Delta_t = Delta_t
end subroutine grid_mechanical_spectral_polarisation_forward end subroutine grid_mechanical_spectral_polarization_forward
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Update coordinates. !> @brief Update coordinates.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine grid_mechanical_spectral_polarisation_updateCoords() subroutine grid_mechanical_spectral_polarization_updateCoords()
PetscErrorCode :: err_PETSc PetscErrorCode :: err_PETSc
real(pREAL), dimension(:,:,:,:), pointer :: FandF_tau real(pREAL), dimension(:,:,:,:), pointer :: FandF_tau
@ -445,13 +451,13 @@ subroutine grid_mechanical_spectral_polarisation_updateCoords()
call DMDAVecRestoreArrayReadF90(da,solution_vec,FandF_tau,err_PETSc) call DMDAVecRestoreArrayReadF90(da,solution_vec,FandF_tau,err_PETSc)
CHKERRQ(err_PETSc) CHKERRQ(err_PETSc)
end subroutine grid_mechanical_spectral_polarisation_updateCoords end subroutine grid_mechanical_spectral_polarization_updateCoords
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Write current solver and constitutive data for restart to file. !> @brief Write current solver and constitutive data for restart to file.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine grid_mechanical_spectral_polarisation_restartWrite() subroutine grid_mechanical_spectral_polarization_restartWrite()
PetscErrorCode :: err_PETSc PetscErrorCode :: err_PETSc
integer(HID_T) :: fileHandle, groupHandle integer(HID_T) :: fileHandle, groupHandle
@ -492,7 +498,7 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite()
call DMDAVecRestoreArrayReadF90(da,solution_vec,FandF_tau,err_PETSc) call DMDAVecRestoreArrayReadF90(da,solution_vec,FandF_tau,err_PETSc)
CHKERRQ(err_PETSc) CHKERRQ(err_PETSc)
end subroutine grid_mechanical_spectral_polarisation_restartWrite end subroutine grid_mechanical_spectral_polarization_restartWrite
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -645,4 +651,4 @@ subroutine formResidual(residual_subdomain, FandF_tau, &
end subroutine formResidual end subroutine formResidual
end module grid_mechanical_spectral_polarisation end module grid_mechanical_spectral_polarization

39
src/grid/grid_thermal_spectral.f90
View File

@ -16,6 +16,7 @@ module grid_thermal_spectral
use prec use prec
use parallelization use parallelization
use IO use IO
use misc
use CLI use CLI
use HDF5_utilities use HDF5_utilities
use HDF5 use HDF5
@ -67,9 +68,11 @@ module grid_thermal_spectral
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields and fills them with data !> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine grid_thermal_spectral_init() subroutine grid_thermal_spectral_init(num_grid)
type(tDict), pointer, intent(in) :: num_grid
PetscInt, dimension(0:worldsize-1) :: localK PetscInt, dimension(0:worldsize-1) :: localK
integer :: i, j, k, ce integer :: i, j, k, ce
@ -80,7 +83,11 @@ subroutine grid_thermal_spectral_init()
integer(HID_T) :: fileHandle, groupHandle integer(HID_T) :: fileHandle, groupHandle
real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN
type(tDict), pointer :: & type(tDict), pointer :: &
num_grid num_grid_thermal
character(len=:), allocatable :: &
extmsg, &
petsc_options
print'(/,1x,a)', '<<<+- grid_thermal_spectral init -+>>>' print'(/,1x,a)', '<<<+- grid_thermal_spectral init -+>>>'
@ -91,22 +98,24 @@ subroutine grid_thermal_spectral_init()
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks ! read numerical parameters and do sanity checks
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict) num_grid_thermal => num_grid%get_dict('thermal',defaultVal=emptyDict)
num%itmax = num_grid%get_asInt ('itmax', defaultVal=250)
num%eps_thermal_atol = num_grid%get_asReal('eps_thermal_atol',defaultVal=1.0e-2_pREAL)
num%eps_thermal_rtol = num_grid%get_asReal('eps_thermal_rtol',defaultVal=1.0e-6_pREAL)
if (num%itmax <= 1) call IO_error(301,ext_msg='itmax') num%itmax = num_grid_thermal%get_asInt('N_iter_max', defaultVal=100)
if (num%eps_thermal_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_thermal_atol') num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T', defaultVal=1.0e-2_pREAL)
if (num%eps_thermal_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_thermal_rtol') num%eps_thermal_rtol = num_grid_thermal%get_asReal('eps_rel_T', defaultVal=1.0e-6_pREAL)
extmsg = ''
if (num%eps_thermal_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_T'
if (num%eps_thermal_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_T'
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc ! set default and user defined options for PETSc
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-thermal_snes_type newtonls -thermal_snes_mf & petsc_options = misc_prefixOptions('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// &
&-thermal_snes_ksp_ew -thermal_ksp_type fgmres',err_PETSc) num_grid_thermal%get_asStr('PETSc_options',defaultVal=''), 'thermal_')
CHKERRQ(err_PETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc) CHKERRQ(err_PETSc)
CHKERRQ(err_PETSc)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! init fields ! init fields

55
src/grid/spectral_utilities.f90
View File

@ -100,12 +100,18 @@ module spectral_utilities
enum, bind(c); enumerator :: & enum, bind(c); enumerator :: &
DERIVATIVE_CONTINUOUS_ID, & DERIVATIVE_CONTINUOUS_ID, &
DERIVATIVE_CENTRAL_DIFF_ID, & DERIVATIVE_CENTRAL_DIFF_ID, &
DERIVATIVE_FWBW_DIFF_ID DERIVATIVE_FWBW_DIFF_ID, &
DIVERGENCE_CORRECTION_NONE_ID, &
DIVERGENCE_CORRECTION_SIZE_ID, &
DIVERGENCE_CORRECTION_SIZE_GRID_ID
end enum end enum
integer(kind(DERIVATIVE_CONTINUOUS_ID)) :: & integer(kind(DERIVATIVE_CONTINUOUS_ID)) :: &
spectral_derivative_ID spectral_derivative_ID
integer(kind(DIVERGENCE_CORRECTION_NONE_ID)) :: &
divergence_correction_ID
public :: & public :: &
spectral_utilities_init, & spectral_utilities_init, &
utilities_updateGamma, & utilities_updateGamma, &
@ -146,8 +152,9 @@ subroutine spectral_utilities_init()
vectorSize = 3_C_INTPTR_T, & vectorSize = 3_C_INTPTR_T, &
tensorSize = 9_C_INTPTR_T tensorSize = 9_C_INTPTR_T
type(tDict) , pointer :: & type(tDict) , pointer :: &
num_grid num_solver, &
num_grid, &
num_grid_fft
print'(/,1x,a)', '<<<+- spectral_utilities init -+>>>' print'(/,1x,a)', '<<<+- spectral_utilities init -+>>>'
@ -163,8 +170,10 @@ subroutine spectral_utilities_init()
print'( 1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019' print'( 1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80' print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict)
num_grid => num_solver%get_dict('grid',defaultVal=emptyDict)
num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict)
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc) call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc)
CHKERRQ(err_PETSc) CHKERRQ(err_PETSc)
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,& call PetscOptionsInsertString(PETSC_NULL_OPTIONS,&
@ -174,13 +183,21 @@ subroutine spectral_utilities_init()
cells1Red = cells(1)/2 + 1 cells1Red = cells(1)/2 + 1
wgt = real(product(cells),pREAL)**(-1) wgt = real(product(cells),pREAL)**(-1)
num%memory_efficient = num_grid%get_asInt('memory_efficient', defaultVal=1) > 0 ! ToDo: should be logical in YAML file num%memory_efficient = num_grid_fft%get_asBool('memory_efficient', defaultVal=.true.)
num%divergence_correction = num_grid%get_asInt('divergence_correction', defaultVal=2)
if (num%divergence_correction < 0 .or. num%divergence_correction > 2) & select case (num_grid_fft%get_asStr('divergence_correction',defaultVal='grid+size'))
call IO_error(301,ext_msg='divergence_correction') case ('none')
divergence_correction_ID = DIVERGENCE_CORRECTION_NONE_ID
case ('size')
divergence_correction_ID = DIVERGENCE_CORRECTION_SIZE_ID
case ('grid+size', 'size+grid')
divergence_correction_ID = DIVERGENCE_CORRECTION_SIZE_GRID_ID
case default
call IO_error(301,ext_msg=trim(num_grid_fft%get_asStr('divergence_correction')))
end select
select case (num_grid%get_asStr('derivative',defaultVal='continuous'))
select case (num_grid_fft%get_asStr('derivative',defaultVal='continuous'))
case ('continuous') case ('continuous')
spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID
case ('central_difference') case ('central_difference')
@ -188,18 +205,18 @@ subroutine spectral_utilities_init()
case ('FWBW_difference') case ('FWBW_difference')
spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID
case default case default
call IO_error(892,ext_msg=trim(num_grid%get_asStr('derivative'))) call IO_error(892,ext_msg=trim(num_grid_fft%get_asStr('derivative')))
end select end select
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! scale dimension to calculate either uncorrected, dimension-independent, or dimension- and ! scale dimension to calculate either uncorrected, dimension-independent, or dimension- and
! resolution-independent divergence ! resolution-independent divergence
if (num%divergence_correction == 1) then if (divergence_correction_ID == DIVERGENCE_CORRECTION_NONE_ID) then
do j = 1, 3 do j = 1, 3
if (j /= minloc(geomSize,1) .and. j /= maxloc(geomSize,1)) & if (j /= minloc(geomSize,1) .and. j /= maxloc(geomSize,1)) &
scaledGeomSize = geomSize/geomSize(j) scaledGeomSize = geomSize/geomSize(j)
end do end do
elseif (num%divergence_correction == 2) then elseif (divergence_correction_ID == DIVERGENCE_CORRECTION_SIZE_GRID_ID) then
do j = 1, 3 do j = 1, 3
if ( j /= int(minloc(geomSize/real(cells,pREAL),1)) & if ( j /= int(minloc(geomSize/real(cells,pREAL),1)) &
.and. j /= int(maxloc(geomSize/real(cells,pREAL),1))) & .and. j /= int(maxloc(geomSize/real(cells,pREAL),1))) &
@ -209,24 +226,24 @@ subroutine spectral_utilities_init()
scaledGeomSize = geomSize scaledGeomSize = geomSize
end if end if
select case(IO_lc(num_grid%get_asStr('fftw_plan_mode',defaultVal='FFTW_MEASURE'))) select case(IO_lc(num_grid_fft%get_asStr('FFTW_plan_mode',defaultVal='FFTW_MEASURE')))
case('fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution case('fftw_estimate', 'FFTW_ESTIMATE') ! ordered from slow execution (but fast plan creation) to fast execution
FFTW_planner_flag = FFTW_ESTIMATE FFTW_planner_flag = FFTW_ESTIMATE
case('fftw_measure') case('fftw_measure', 'FFTW_MEASURE')
FFTW_planner_flag = FFTW_MEASURE FFTW_planner_flag = FFTW_MEASURE
case('fftw_patient') case('fftw_patient', 'FFTW_PATIENT')
FFTW_planner_flag = FFTW_PATIENT FFTW_planner_flag = FFTW_PATIENT
case('fftw_exhaustive') case('fftw_exhaustive', 'FFTW_EXHAUSTIVE')
FFTW_planner_flag = FFTW_EXHAUSTIVE FFTW_planner_flag = FFTW_EXHAUSTIVE
case default case default
call IO_warning(47,'using default FFTW_MEASURE instead of "'//trim(num_grid%get_asStr('fftw_plan_mode'))//'"') call IO_warning(47,'using default FFTW_MEASURE instead of "'//trim(num_grid_fft%get_asStr('plan_mode'))//'"')
FFTW_planner_flag = FFTW_MEASURE FFTW_planner_flag = FFTW_MEASURE
end select end select
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! general initialization of FFTW (see manual on fftw.org for more details) ! general initialization of FFTW (see manual on fftw.org for more details)
if (pREAL /= C_DOUBLE .or. kind(1) /= C_INT) error stop 'C and Fortran datatypes do not match' if (pREAL /= C_DOUBLE .or. kind(1) /= C_INT) error stop 'C and Fortran datatypes do not match'
call fftw_set_timelimit(num_grid%get_asReal('fftw_timelimit',defaultVal=300.0_pREAL)) call fftw_set_timelimit(num_grid_fft%get_asReal('FFTW_timelimit',defaultVal=300.0_pREAL))
print'(/,1x,a)', 'FFTW initialized'; flush(IO_STDOUT) print'(/,1x,a)', 'FFTW initialized'; flush(IO_STDOUT)

32
src/misc.f90
View File

@ -5,6 +5,7 @@
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module misc module misc
use prec use prec
use constants
implicit none(type,external) implicit none(type,external)
private private
@ -18,7 +19,8 @@ module misc
public :: & public :: &
misc_init, & misc_init, &
misc_optional misc_optional, &
misc_prefixOptions
contains contains
@ -110,6 +112,28 @@ pure function misc_optional_str(given,default) result(var)
end function misc_optional_str end function misc_optional_str
!--------------------------------------------------------------------------------------------------
!> @brief Add prefix to options in string.
!> @detail An option starts with a dash followed by at least one letter.
!--------------------------------------------------------------------------------------------------
pure function misc_prefixOptions(string,prefix) result(prefixed)
character(len=*), intent(in) :: string,prefix
character(len=:), allocatable :: prefixed
integer :: i,N
prefixed = ''
N = len(string)
do i = 1, N
prefixed = prefixed//string(i:i)
if (string(i:i) == '-' .and. verify(string(min(i+1,N):min(i+1,N)),LOWER//UPPER) == 0) &
prefixed = prefixed//prefix
end do
end function misc_prefixOptions
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Check correctness of some misc functions. !> @brief Check correctness of some misc functions.
@ -117,6 +141,8 @@ end function misc_optional_str
subroutine misc_selfTest() subroutine misc_selfTest()
real(pREAL) :: r real(pREAL) :: r
character(len=:), allocatable :: str,out
call random_number(r) call random_number(r)
if (test_str('DAMASK') /= 'DAMASK') error stop 'optional_str, present' if (test_str('DAMASK') /= 'DAMASK') error stop 'optional_str, present'
@ -132,6 +158,10 @@ subroutine misc_selfTest()
if (.not. test_bool()) error stop 'optional_bool, not present' if (.not. test_bool()) error stop 'optional_bool, not present'
if (misc_optional(default=r>0.5_pREAL) .neqv. r>0.5_pREAL) error stop 'optional_bool, default only' if (misc_optional(default=r>0.5_pREAL) .neqv. r>0.5_pREAL) error stop 'optional_bool, default only'
str='-a -1 -more 123 -flag -'
out=misc_prefixOptions(str,'p_')
if (out /= '-p_a -1 -p_more 123 -p_flag -') error stop 'misc_prefixOptions'
contains contains
function test_str(str_in) result(str_out) function test_str(str_in) result(str_out)