From 12cb043d6d1f6a4e6b1f7fa063e6ace539284b7a Mon Sep 17 00:00:00 2001 From: Sharan Roongta Date: Wed, 12 Jul 2023 18:48:28 +0200 Subject: [PATCH 01/14] grid solver related changes --- PRIVATE | 2 +- src/IO.f90 | 34 ++++++++++- src/grid/DAMASK_grid.f90 | 15 +++-- src/grid/grid_damage_spectral.f90 | 39 ++++++------ src/grid/grid_mech_FEM.f90 | 47 +++++++------- src/grid/grid_mech_spectral_basic.f90 | 46 ++++++++------ src/grid/grid_mech_spectral_polarisation.f90 | 64 +++++++++++--------- src/grid/grid_thermal_spectral.f90 | 34 ++++++----- src/grid/spectral_utilities.f90 | 23 ++++--- 9 files changed, 182 insertions(+), 122 deletions(-) diff --git a/PRIVATE b/PRIVATE index d61d62667..6c1a6993d 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit d61d62667fb683a61dcc41cd90194a2d9b279879 +Subproject commit 6c1a6993d31c62711553a5ba5d6b0cf5b6620634 diff --git a/src/IO.f90 b/src/IO.f90 index 39a48e1e5..559e60d69 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -22,6 +22,8 @@ module IO character, parameter, public :: & IO_EOL = new_line('DAMASK'), & !< end of line character IO_COMMENT = '#' + character(len=*), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz' + character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' character, parameter :: & CR = achar(13), & LF = IO_EOL @@ -32,6 +34,7 @@ module IO IO_readlines, & IO_isBlank, & IO_wrapLines, & + IO_postfix, & IO_strPos, & IO_strValue, & IO_intValue, & @@ -238,6 +241,30 @@ pure function IO_strPos(str) end function IO_strPos +!-------------------------------------------------------------------------------------------------- +!> @brief Append postfix to each indicator character that is followed by a lowercase letter. +!-------------------------------------------------------------------------------------------------- +function IO_postfix(string,indicator,postfix) + + character(len=*), intent(in) :: string + character, intent(in) :: indicator + character(len=*), intent(in) :: postfix + character(len=:), allocatable :: IO_postfix + + integer :: i,N + + + IO_postfix = '' + N = len(string) + do i = 1, N + IO_postfix = IO_postfix//string(i:i) + if (string(i:i) == indicator .and. verify(IO_lc(string(min(i+1,N):min(i+1,N))),LOWER) == 0) & + IO_postfix = IO_postfix//postfix + end do + +end function IO_postfix + + !-------------------------------------------------------------------------------------------------- !> @brief Read string value at myChunk from string. !-------------------------------------------------------------------------------------------------- @@ -294,9 +321,6 @@ pure function IO_lc(str) character(len=*), intent(in) :: str !< string to convert character(len=len(str)) :: IO_lc - character(len=*), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz' - character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' - integer :: i,n @@ -832,6 +856,10 @@ subroutine selfTest() if ('abc,'//IO_EOL//'xxdefg,'//IO_EOL//'xxhij' /= IO_wrapLines('abc,defg, hij',filler='xx',length=4)) & error stop 'IO_wrapLines/7' + str='-a -1 -more 123 -flag -' + out=IO_postfix(str,'-+','p_') + if (out /= '-p_a -1 -p_more 123 -p_flag -') error stop 'IO_postfix' + end subroutine selfTest end module IO diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90 index 443f69f9c..63ef96b4c 100644 --- a/src/grid/DAMASK_grid.f90 +++ b/src/grid/DAMASK_grid.f90 @@ -108,6 +108,7 @@ program DAMASK_grid quit type(tDict), pointer :: & config_load, & + num_solver, & num_grid, & load_step, & solver, & @@ -122,6 +123,7 @@ program DAMASK_grid character(len=:), allocatable :: & fileContent, fname + !-------------------------------------------------------------------------------------------------- ! init DAMASK (all modules) @@ -151,9 +153,12 @@ program DAMASK_grid end if call parallelization_bcast_str(fileContent) - config_load => YAML_parse_str_asDict(fileContent) + config_load => YAML_parse_str_asDict(fileContent) !ToDo: misleading prefix (overlaps with entities from config module) solver => config_load%get_dict('solver') + num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict) + num_grid => num_solver%get_dict('grid',defaultVal=emptyDict) + !-------------------------------------------------------------------------------------------------- ! assign mechanics solver depending on selected type @@ -313,21 +318,21 @@ program DAMASK_grid !-------------------------------------------------------------------------------------------------- ! doing initialization depending on active solvers - call spectral_Utilities_init() + call spectral_utilities_init() do field = 2, nActiveFields select case (ID(field)) case (FIELD_THERMAL_ID) - call grid_thermal_spectral_init() + call grid_thermal_spectral_init(num_grid) case (FIELD_DAMAGE_ID) - call grid_damage_spectral_init() + call grid_damage_spectral_init(num_grid) end select end do - call mechanical_init() + call mechanical_init(num_grid) call config_numerics_deallocate() !-------------------------------------------------------------------------------------------------- diff --git a/src/grid/grid_damage_spectral.f90 b/src/grid/grid_damage_spectral.f90 index 90680daea..d50d7d775 100644 --- a/src/grid/grid_damage_spectral.f90 +++ b/src/grid/grid_damage_spectral.f90 @@ -70,7 +70,9 @@ contains !-------------------------------------------------------------------------------------------------- !> @brief allocates all neccessary fields and fills them with data !-------------------------------------------------------------------------------------------------- -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 integer :: i, j, k, ce @@ -82,10 +84,12 @@ subroutine grid_damage_spectral_init() integer(HID_T) :: fileHandle, groupHandle real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN type(tDict), pointer :: & - num_grid, & - num_generic + num_grid_damage character(len=pSTRLEN) :: & snes_type + character(len=:), allocatable :: & + petsc_options + print'(/,1x,a)', '<<<+- grid_spectral_damage init -+>>>' @@ -96,26 +100,25 @@ subroutine grid_damage_spectral_init() !------------------------------------------------------------------------------------------------- ! read numerical parameters and do sanity checks - num_grid => config_numerics%get_dict('grid',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_grid_damage => num_grid%get_dict('damage',defaultVal=emptyDict) - num_generic => config_numerics%get_dict('generic',defaultVal=emptyDict) - num%phi_min = num_generic%get_asReal('phi_min', defaultVal=1.0e-6_pREAL) + num%itmax = num_grid_damage%get_asInt('N_iter_max', defaultVal=250) - if (num%phi_min < 0.0_pREAL) call IO_error(301,ext_msg='phi_min') - if (num%itmax <= 1) call IO_error(301,ext_msg='itmax') - 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) call IO_error(301,ext_msg='eps_damage_rtol') + 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') + if (num%itmax <= 1) call IO_error(301,ext_msg='N_iter_max') + if (num%eps_damage_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_abs_phi') + if (num%eps_damage_rtol <= 0.0_pReal) call IO_error(301,ext_msg='eps_rel_phi') !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc - call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-damage_snes_type newtonls -damage_snes_mf & - &-damage_snes_ksp_ew -damage_ksp_type fgmres',err_PETSc) - CHKERRQ(err_PETSc) - call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc) - CHKERRQ(err_PETSc) + petsc_options = IO_postfix('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// & + num_grid_damage%get_asStr('PETSc_options',defaultVal=''), '-','damage_') + call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc) + CHKERRQ(err_PETSc) !-------------------------------------------------------------------------------------------------- ! init fields diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90 index 17bf01ac0..5974a0ab8 100644 --- a/src/grid/grid_mech_FEM.f90 +++ b/src/grid/grid_mech_FEM.f90 @@ -94,9 +94,11 @@ module grid_mechanical_FEM contains !-------------------------------------------------------------------------------------------------- -!> @brief allocates all necessary fields and fills them with data, potentially from restart info +!> @brief Allocate all necessary fields and fills 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, dimension(4,8) :: & @@ -118,41 +120,42 @@ subroutine grid_mechanical_FEM_init PetscInt, dimension(0:worldsize-1) :: localK integer(HID_T) :: fileHandle, groupHandle type(tDict), pointer :: & - num_grid + num_grid_mech character(len=pSTRLEN) :: & extmsg = '' + character(len=:), allocatable :: & + petsc_options print'(/,1x,a)', '<<<+- grid_mechanical_FEM init -+>>>'; flush(IO_STDOUT) !------------------------------------------------------------------------------------------------- ! 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%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL) - num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL) - num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL) - num%itmin = num_grid%get_asInt ('itmin',defaultVal=1) - num%itmax = num_grid%get_asInt ('itmax',defaultVal=250) + num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)',defaultVal=1.0e-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_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pReal) + 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' - if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol' - if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol' - if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol' - if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax' - if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin' + num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1) + num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=250) + + if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' + if (num%eps_div_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + 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)) !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc - call PetscOptionsInsertString(PETSC_NULL_OPTIONS, & - '-mechanical_snes_type newtonls -mechanical_ksp_type fgmres & - &-mechanical_ksp_max_it 25', & - err_PETSc) - CHKERRQ(err_PETSc) - call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc) + + petsc_options = IO_postfix('-snes_type newtonls -ksp_type fgmres -ksp_max_it 25 '// & + num_grid_mech%get_asStr('PETSc_options',defaultVal=''), '-','mechanical_') + call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc) CHKERRQ(err_PETSc) !-------------------------------------------------------------------------------------------------- diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90 index 70e764549..6cf5c6d0d 100644 --- a/src/grid/grid_mech_spectral_basic.f90 +++ b/src/grid/grid_mech_spectral_basic.f90 @@ -22,7 +22,6 @@ module grid_mechanical_spectral_basic use math use rotations use spectral_utilities - use config use homogenization use discretization_grid @@ -103,7 +102,9 @@ contains !-------------------------------------------------------------------------------------------------- !> @brief allocates all necessary fields and fills 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 PetscErrorCode :: err_PETSc @@ -114,9 +115,12 @@ subroutine grid_mechanical_spectral_basic_init() real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n integer(HID_T) :: fileHandle, groupHandle type(tDict), pointer :: & - num_grid + num_grid_fft, & + num_grid_mech character(len=pSTRLEN) :: & extmsg = '' + character(len=:), allocatable :: & + petsc_options 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 - 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%eps_div_atol = num_grid%get_asReal('eps_div_atol', defaultVal=1.0e-4_pREAL) - num%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL) - num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL) - num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL) - num%itmin = num_grid%get_asInt ('itmin',defaultVal=1) - num%itmax = num_grid%get_asInt ('itmax',defaultVal=250) + num%itmin = num_grid_mech%get_asInt ('N_iter_min',defaultVal=1) + num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=250) - if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_atol' - if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol' - if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol' - if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol' - if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax' - if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin' + num%update_gamma = num_grid_fft%get_asBool ('update_gamma',defaultVal=.false.) + + num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-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_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pReal) + 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_abs_div(P)' + if (num%eps_div_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + 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)) !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc - call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc) - CHKERRQ(err_PETSc) - call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc) + petsc_options = IO_postfix('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), '-','mechanical_') + call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc) CHKERRQ(err_PETSc) !-------------------------------------------------------------------------------------------------- diff --git a/src/grid/grid_mech_spectral_polarisation.f90 b/src/grid/grid_mech_spectral_polarisation.f90 index 168794316..9111f160c 100644 --- a/src/grid/grid_mech_spectral_polarisation.f90 +++ b/src/grid/grid_mech_spectral_polarisation.f90 @@ -112,9 +112,11 @@ module grid_mechanical_spectral_polarisation contains !-------------------------------------------------------------------------------------------------- -!> @brief allocates all necessary fields and fills them with data, potentially from restart info +!> @brief Allocate all necessary fields and fills them with data, potentially from restart info. !-------------------------------------------------------------------------------------------------- -subroutine grid_mechanical_spectral_polarisation_init() +subroutine grid_mechanical_spectral_polarisation_init(num_grid) + + type(tDict), pointer, intent(in) :: num_grid real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P PetscErrorCode :: err_PETSc @@ -127,9 +129,12 @@ subroutine grid_mechanical_spectral_polarisation_init() real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n integer(HID_T) :: fileHandle, groupHandle type(tDict), pointer :: & - num_grid + num_grid_fft,& + num_grid_mech character(len=pSTRLEN) :: & extmsg = '' + character(len=:), allocatable :: & + petsc_options 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)', 'https://doi.org/10.1016/j.ijplas.2014.02.006' - !------------------------------------------------------------------------------------------------- ! 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%eps_div_atol = num_grid%get_asReal('eps_div_atol', defaultVal=1.0e-4_pREAL) - num%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL) - num%eps_curl_atol = num_grid%get_asReal('eps_curl_atol', defaultVal=1.0e-10_pREAL) - num%eps_curl_rtol = num_grid%get_asReal('eps_curl_rtol', defaultVal=5.0e-4_pREAL) - num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL) - num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL) - num%itmin = num_grid%get_asInt ('itmin', defaultVal=1) - num%itmax = num_grid%get_asInt ('itmax', defaultVal=250) - num%alpha = num_grid%get_asReal('alpha', defaultVal=1.0_pREAL) - num%beta = num_grid%get_asReal('beta', defaultVal=1.0_pREAL) + num%update_gamma = num_grid_fft%get_asBool ('update_gamma',defaultVal=.false.) - if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_atol' - if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol' - if (num%eps_curl_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_curl_atol' - if (num%eps_curl_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_curl_rtol' - if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol' - if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol' - if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax' - 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%beta < 0.0_pREAL .or. num%beta > 2.0_pREAL) extmsg = trim(extmsg)//' beta' + num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pReal) + num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pReal) + num%eps_curl_atol = num_grid_mech%get_asReal('eps_abs_curl(F)',defaultVal=1.0e-10_pReal) + num%eps_curl_rtol = num_grid_mech%get_asReal('eps_rel_curl(F)',defaultVal=5.0e-4_pReal) + num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pReal) + num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pReal) + num%alpha = num_grid_mech%get_asReal('alpha', defaultVal=1.0_pReal) + num%beta = num_grid_mech%get_asReal('beta', defaultVal=1.0_pReal) + + num%itmin = num_grid_mech%get_asInt ('N_iter_min',defaultVal=1) + num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=250) + + if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' + if (num%eps_div_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_curl_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_curl(F)' + if (num%eps_curl_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_curl(F)' + if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + 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 (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 (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg)) !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc - call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc) - CHKERRQ(err_PETSc) - call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc) + petsc_options = IO_postfix('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), '-','mechanical_') + call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc) CHKERRQ(err_PETSc) !-------------------------------------------------------------------------------------------------- diff --git a/src/grid/grid_thermal_spectral.f90 b/src/grid/grid_thermal_spectral.f90 index 1c3f2129a..9fa471751 100644 --- a/src/grid/grid_thermal_spectral.f90 +++ b/src/grid/grid_thermal_spectral.f90 @@ -69,7 +69,9 @@ contains !-------------------------------------------------------------------------------------------------- !> @brief allocates all neccessary fields and fills them with data !-------------------------------------------------------------------------------------------------- -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 integer :: i, j, k, ce @@ -80,7 +82,10 @@ subroutine grid_thermal_spectral_init() integer(HID_T) :: fileHandle, groupHandle real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN type(tDict), pointer :: & - num_grid + num_grid_thermal + character(len=:), allocatable :: & + petsc_options + print'(/,1x,a)', '<<<+- grid_thermal_spectral init -+>>>' @@ -91,22 +96,23 @@ subroutine grid_thermal_spectral_init() !------------------------------------------------------------------------------------------------- ! read numerical parameters and do sanity checks - num_grid => config_numerics%get_dict('grid',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) + num_grid_thermal => num_grid%get_dict('thermal',defaultVal=emptyDict) - if (num%itmax <= 1) call IO_error(301,ext_msg='itmax') - if (num%eps_thermal_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_thermal_atol') - if (num%eps_thermal_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_thermal_rtol') + num%itmax = num_grid_thermal%get_asInt('N_iter_max', defaultVal=250) + + num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T', defaultVal=1.0e-2_pReal) + num%eps_thermal_rtol = num_grid_thermal%get_asReal('eps_rel_T', defaultVal=1.0e-6_pReal) + + if (num%itmax <= 1) call IO_error(301,ext_msg='N_iter_max') + if (num%eps_thermal_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_abs_T') + if (num%eps_thermal_rtol <= 0.0_pReal) call IO_error(301,ext_msg='eps_rel_T') !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc - call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-thermal_snes_type newtonls -thermal_snes_mf & - &-thermal_snes_ksp_ew -thermal_ksp_type fgmres',err_PETSc) - CHKERRQ(err_PETSc) - call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc) - CHKERRQ(err_PETSc) + petsc_options = IO_postfix('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// & + num_grid_thermal%get_asStr('PETSc_options',defaultVal=''), '-','thermal_') + call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc) + CHKERRQ(err_PETSc) !-------------------------------------------------------------------------------------------------- ! init fields diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90 index 5f82b5a8f..f87dbf3e0 100644 --- a/src/grid/spectral_utilities.f90 +++ b/src/grid/spectral_utilities.f90 @@ -146,8 +146,9 @@ subroutine spectral_utilities_init() vectorSize = 3_C_INTPTR_T, & tensorSize = 9_C_INTPTR_T type(tDict) , pointer :: & - num_grid - + num_solver, & + num_grid, & + num_grid_fft print'(/,1x,a)', '<<<+- spectral_utilities init -+>>>' @@ -163,8 +164,10 @@ subroutine spectral_utilities_init() 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' + 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) CHKERRQ(err_PETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,& @@ -174,13 +177,13 @@ subroutine spectral_utilities_init() cells1Red = cells(1)/2 + 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%divergence_correction = num_grid%get_asInt('divergence_correction', defaultVal=2) + num%memory_efficient = num_grid_fft%get_asBool('memory_efficient', defaultVal=.true.) + num%divergence_correction = num_grid_fft%get_asInt('divergence_correction', defaultVal=2) if (num%divergence_correction < 0 .or. num%divergence_correction > 2) & call IO_error(301,ext_msg='divergence_correction') - select case (num_grid%get_asStr('derivative',defaultVal='continuous')) + select case (num_grid_fft%get_asStr('derivative',defaultVal='continuous')) case ('continuous') spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID case ('central_difference') @@ -188,7 +191,7 @@ subroutine spectral_utilities_init() case ('FWBW_difference') spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID 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 !-------------------------------------------------------------------------------------------------- @@ -209,7 +212,7 @@ subroutine spectral_utilities_init() scaledGeomSize = geomSize 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('plan_mode',defaultVal='FFTW_MEASURE'))) case('fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution FFTW_planner_flag = FFTW_ESTIMATE case('fftw_measure') @@ -219,14 +222,14 @@ subroutine spectral_utilities_init() case('fftw_exhaustive') FFTW_planner_flag = FFTW_EXHAUSTIVE 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 end select !-------------------------------------------------------------------------------------------------- ! 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' - 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) From 35b8d5fc7fa87bb11b088be7e6bbfe1a93ee516e Mon Sep 17 00:00:00 2001 From: Sharan Roongta Date: Thu, 13 Jul 2023 18:02:00 +0200 Subject: [PATCH 02/14] missing parameters of grid added to the current structure --- src/grid/DAMASK_grid.f90 | 17 +++++++++-------- src/grid/grid_damage_spectral.f90 | 8 ++++---- src/grid/grid_mech_FEM.f90 | 6 +++--- src/grid/grid_mech_spectral_basic.f90 | 6 +++--- src/grid/grid_mech_spectral_polarisation.f90 | 6 +++--- src/grid/grid_thermal_spectral.f90 | 6 +++--- 6 files changed, 25 insertions(+), 24 deletions(-) diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90 index 63ef96b4c..f55927186 100644 --- a/src/grid/DAMASK_grid.f90 +++ b/src/grid/DAMASK_grid.f90 @@ -136,12 +136,16 @@ program DAMASK_grid !------------------------------------------------------------------------------------------------- ! 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') - if (maxCutBack < 0) call IO_error(301,ext_msg='maxCutBack') + num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict) + 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 fileContent = IO_read(CLI_loadFile) @@ -156,9 +160,6 @@ program DAMASK_grid config_load => YAML_parse_str_asDict(fileContent) !ToDo: misleading prefix (overlaps with entities from config module) solver => config_load%get_dict('solver') - num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict) - num_grid => num_solver%get_dict('grid',defaultVal=emptyDict) - !-------------------------------------------------------------------------------------------------- ! assign mechanics solver depending on selected type diff --git a/src/grid/grid_damage_spectral.f90 b/src/grid/grid_damage_spectral.f90 index d50d7d775..a98d31a41 100644 --- a/src/grid/grid_damage_spectral.f90 +++ b/src/grid/grid_damage_spectral.f90 @@ -68,7 +68,7 @@ module grid_damage_spectral 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(num_grid) @@ -102,14 +102,14 @@ subroutine grid_damage_spectral_init(num_grid) ! read numerical parameters and do sanity checks num_grid_damage => num_grid%get_dict('damage',defaultVal=emptyDict) - num%itmax = num_grid_damage%get_asInt('N_iter_max', defaultVal=250) + num%itmax = num_grid_damage%get_asInt('N_iter_max', defaultVal=100) 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') - if (num%itmax <= 1) call IO_error(301,ext_msg='N_iter_max') + if (num%phi_min < 0.0_pReal) call IO_error(301,ext_msg='phi_min') + if (num%itmax < 1) call IO_error(301,ext_msg='N_iter_max') if (num%eps_damage_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_abs_phi') if (num%eps_damage_rtol <= 0.0_pReal) call IO_error(301,ext_msg='eps_rel_phi') diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90 index 5974a0ab8..742dea552 100644 --- a/src/grid/grid_mech_FEM.f90 +++ b/src/grid/grid_mech_FEM.f90 @@ -94,7 +94,7 @@ module grid_mechanical_FEM contains !-------------------------------------------------------------------------------------------------- -!> @brief Allocate 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(num_grid) @@ -139,13 +139,13 @@ subroutine grid_mechanical_FEM_init(num_grid) num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pReal) num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1) - num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=250) + num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100) if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' if (num%eps_div_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' if (num%eps_stress_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' - if (num%itmax <= 1) extmsg = trim(extmsg)//' N_iter_max' + 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)) diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90 index 6cf5c6d0d..a4dc1dd1c 100644 --- a/src/grid/grid_mech_spectral_basic.f90 +++ b/src/grid/grid_mech_spectral_basic.f90 @@ -100,7 +100,7 @@ module grid_mechanical_spectral_basic 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(num_grid) @@ -137,7 +137,7 @@ subroutine grid_mechanical_spectral_basic_init(num_grid) num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict) num%itmin = num_grid_mech%get_asInt ('N_iter_min',defaultVal=1) - num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=250) + num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=100) num%update_gamma = num_grid_fft%get_asBool ('update_gamma',defaultVal=.false.) @@ -150,7 +150,7 @@ subroutine grid_mechanical_spectral_basic_init(num_grid) if (num%eps_div_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' if (num%eps_stress_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' - if (num%itmax <= 1) extmsg = trim(extmsg)//' N_iter_max' + 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)) diff --git a/src/grid/grid_mech_spectral_polarisation.f90 b/src/grid/grid_mech_spectral_polarisation.f90 index 9111f160c..9f64539d4 100644 --- a/src/grid/grid_mech_spectral_polarisation.f90 +++ b/src/grid/grid_mech_spectral_polarisation.f90 @@ -112,7 +112,7 @@ module grid_mechanical_spectral_polarisation contains !-------------------------------------------------------------------------------------------------- -!> @brief Allocate 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(num_grid) @@ -159,7 +159,7 @@ subroutine grid_mechanical_spectral_polarisation_init(num_grid) num%beta = num_grid_mech%get_asReal('beta', defaultVal=1.0_pReal) num%itmin = num_grid_mech%get_asInt ('N_iter_min',defaultVal=1) - num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=250) + num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=100) if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' if (num%eps_div_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' @@ -167,7 +167,7 @@ subroutine grid_mechanical_spectral_polarisation_init(num_grid) if (num%eps_curl_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_curl(F)' if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' if (num%eps_stress_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' - if (num%itmax <= 1) extmsg = trim(extmsg)//' N_iter_max' + 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 (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' diff --git a/src/grid/grid_thermal_spectral.f90 b/src/grid/grid_thermal_spectral.f90 index 9fa471751..bb69ce8ae 100644 --- a/src/grid/grid_thermal_spectral.f90 +++ b/src/grid/grid_thermal_spectral.f90 @@ -67,7 +67,7 @@ module grid_thermal_spectral 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(num_grid) @@ -98,12 +98,12 @@ subroutine grid_thermal_spectral_init(num_grid) ! read numerical parameters and do sanity checks num_grid_thermal => num_grid%get_dict('thermal',defaultVal=emptyDict) - num%itmax = num_grid_thermal%get_asInt('N_iter_max', defaultVal=250) + num%itmax = num_grid_thermal%get_asInt('N_iter_max', defaultVal=100) num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T', defaultVal=1.0e-2_pReal) num%eps_thermal_rtol = num_grid_thermal%get_asReal('eps_rel_T', defaultVal=1.0e-6_pReal) - if (num%itmax <= 1) call IO_error(301,ext_msg='N_iter_max') + if (num%itmax < 1) call IO_error(301,ext_msg='N_iter_max') if (num%eps_thermal_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_abs_T') if (num%eps_thermal_rtol <= 0.0_pReal) call IO_error(301,ext_msg='eps_rel_T') From 915d03f2bf2a7d5f840b552b336805dc193267d6 Mon Sep 17 00:00:00 2001 From: Sharan Roongta Date: Sun, 16 Jul 2023 11:35:24 +0200 Subject: [PATCH 03/14] updated tests --- PRIVATE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PRIVATE b/PRIVATE index 6c1a6993d..864fa1b17 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 6c1a6993d31c62711553a5ba5d6b0cf5b6620634 +Subproject commit 864fa1b1709bb313073d6b312064637970396409 From 45dd38752737974542bce948ab4bb660c842e176 Mon Sep 17 00:00:00 2001 From: Sharan Date: Sun, 16 Jul 2023 22:04:18 +0200 Subject: [PATCH 04/14] polarisation --> polarization --- src/grid/DAMASK_grid.f90 | 12 +++---- ...90 => grid_mech_spectral_polarization.f90} | 34 +++++++++---------- 2 files changed, 23 insertions(+), 23 deletions(-) rename src/grid/{grid_mech_spectral_polarisation.f90 => grid_mech_spectral_polarization.f90} (97%) diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90 index f55927186..e38a88240 100644 --- a/src/grid/DAMASK_grid.f90 +++ b/src/grid/DAMASK_grid.f90 @@ -24,7 +24,7 @@ program DAMASK_grid use material use spectral_utilities use grid_mechanical_spectral_basic - use grid_mechanical_spectral_polarisation + use grid_mechanical_spectral_polarization use grid_mechanical_FEM use grid_damage_spectral use grid_thermal_spectral @@ -173,11 +173,11 @@ program DAMASK_grid mechanical_restartWrite => grid_mechanical_spectral_basic_restartWrite case ('spectral_polarization') - mechanical_init => grid_mechanical_spectral_polarisation_init - mechanical_forward => grid_mechanical_spectral_polarisation_forward - mechanical_solution => grid_mechanical_spectral_polarisation_solution - mechanical_updateCoords => grid_mechanical_spectral_polarisation_updateCoords - mechanical_restartWrite => grid_mechanical_spectral_polarisation_restartWrite + mechanical_init => grid_mechanical_spectral_polarization_init + mechanical_forward => grid_mechanical_spectral_polarization_forward + mechanical_solution => grid_mechanical_spectral_polarization_solution + mechanical_updateCoords => grid_mechanical_spectral_polarization_updateCoords + mechanical_restartWrite => grid_mechanical_spectral_polarization_restartWrite case ('FEM') mechanical_init => grid_mechanical_FEM_init diff --git a/src/grid/grid_mech_spectral_polarisation.f90 b/src/grid/grid_mech_spectral_polarization.f90 similarity index 97% rename from src/grid/grid_mech_spectral_polarisation.f90 rename to src/grid/grid_mech_spectral_polarization.f90 index 21aa449db..78d0e5c3a 100644 --- a/src/grid/grid_mech_spectral_polarisation.f90 +++ b/src/grid/grid_mech_spectral_polarization.f90 @@ -4,7 +4,7 @@ !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH !> @brief Grid solver for mechanics: Spectral Polarisation !-------------------------------------------------------------------------------------------------- -module grid_mechanical_spectral_polarisation +module grid_mechanical_spectral_polarization #include #include use PETScDMDA @@ -103,18 +103,18 @@ module grid_mechanical_spectral_polarisation totalIter = 0 !< total iteration in current increment public :: & - grid_mechanical_spectral_polarisation_init, & - grid_mechanical_spectral_polarisation_solution, & - grid_mechanical_spectral_polarisation_forward, & - grid_mechanical_spectral_polarisation_updateCoords, & - grid_mechanical_spectral_polarisation_restartWrite + grid_mechanical_spectral_polarization_init, & + grid_mechanical_spectral_polarization_solution, & + grid_mechanical_spectral_polarization_forward, & + grid_mechanical_spectral_polarization_updateCoords, & + grid_mechanical_spectral_polarization_restartWrite contains !-------------------------------------------------------------------------------------------------- !> @brief Allocate all necessary fields and fill them with data, potentially from restart info. !-------------------------------------------------------------------------------------------------- -subroutine grid_mechanical_spectral_polarisation_init(num_grid) +subroutine grid_mechanical_spectral_polarization_init(num_grid) type(tDict), pointer, intent(in) :: num_grid @@ -292,13 +292,13 @@ subroutine grid_mechanical_spectral_polarisation_init(num_grid) C_scale = 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 !-------------------------------------------------------------------------------------------------- -function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(solution) +function grid_mechanical_spectral_polarization_solution(incInfoIn) result(solution) !-------------------------------------------------------------------------------------------------- ! input data for solution @@ -333,14 +333,14 @@ function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(soluti terminallyIll = .false. 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 !> @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) logical, intent(in) :: & @@ -434,13 +434,13 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D params%rotation_BC = rotation_BC params%Delta_t = Delta_t -end subroutine grid_mechanical_spectral_polarisation_forward +end subroutine grid_mechanical_spectral_polarization_forward !-------------------------------------------------------------------------------------------------- !> @brief Update coordinates. !-------------------------------------------------------------------------------------------------- -subroutine grid_mechanical_spectral_polarisation_updateCoords() +subroutine grid_mechanical_spectral_polarization_updateCoords() PetscErrorCode :: err_PETSc real(pREAL), dimension(:,:,:,:), pointer :: FandF_tau @@ -451,13 +451,13 @@ subroutine grid_mechanical_spectral_polarisation_updateCoords() call DMDAVecRestoreArrayReadF90(da,solution_vec,FandF_tau,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. !-------------------------------------------------------------------------------------------------- -subroutine grid_mechanical_spectral_polarisation_restartWrite() +subroutine grid_mechanical_spectral_polarization_restartWrite() PetscErrorCode :: err_PETSc integer(HID_T) :: fileHandle, groupHandle @@ -498,7 +498,7 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite() call DMDAVecRestoreArrayReadF90(da,solution_vec,FandF_tau,err_PETSc) CHKERRQ(err_PETSc) -end subroutine grid_mechanical_spectral_polarisation_restartWrite +end subroutine grid_mechanical_spectral_polarization_restartWrite !-------------------------------------------------------------------------------------------------- @@ -651,4 +651,4 @@ subroutine formResidual(residual_subdomain, FandF_tau, & end subroutine formResidual -end module grid_mechanical_spectral_polarisation +end module grid_mechanical_spectral_polarization From a1f797de3e815531c2b7a6357293b3ce8d2ccd75 Mon Sep 17 00:00:00 2001 From: Sharan Date: Sun, 16 Jul 2023 22:43:10 +0200 Subject: [PATCH 05/14] consistency --- src/grid/grid_mech_FEM.f90 | 4 +-- src/grid/grid_mech_spectral_basic.f90 | 7 +++--- src/grid/grid_mech_spectral_polarization.f90 | 9 +++---- src/grid/spectral_utilities.f90 | 26 +++++++++++++++----- 4 files changed, 29 insertions(+), 17 deletions(-) diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90 index 742dea552..801810eb7 100644 --- a/src/grid/grid_mech_FEM.f90 +++ b/src/grid/grid_mech_FEM.f90 @@ -142,9 +142,9 @@ subroutine grid_mechanical_FEM_init(num_grid) num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100) if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' - if (num%eps_div_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' 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' diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90 index ea2fd63c6..98d93b7b0 100644 --- a/src/grid/grid_mech_spectral_basic.f90 +++ b/src/grid/grid_mech_spectral_basic.f90 @@ -138,8 +138,7 @@ subroutine grid_mechanical_spectral_basic_init(num_grid) num%itmin = num_grid_mech%get_asInt ('N_iter_min',defaultVal=1) num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=100) - - num%update_gamma = num_grid_fft%get_asBool ('update_gamma',defaultVal=.false.) + num%update_gamma = num_grid_mech%get_asBool ('update_gamma',defaultVal=.false.) num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pReal) num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pReal) @@ -147,9 +146,9 @@ subroutine grid_mechanical_spectral_basic_init(num_grid) 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_abs_div(P)' - if (num%eps_div_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' 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' diff --git a/src/grid/grid_mech_spectral_polarization.f90 b/src/grid/grid_mech_spectral_polarization.f90 index 78d0e5c3a..e90c8a66c 100644 --- a/src/grid/grid_mech_spectral_polarization.f90 +++ b/src/grid/grid_mech_spectral_polarization.f90 @@ -147,8 +147,7 @@ subroutine grid_mechanical_spectral_polarization_init(num_grid) 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_fft%get_asBool ('update_gamma',defaultVal=.false.) - + num%update_gamma = num_grid_mech%get_asBool ('update_gamma',defaultVal=.false.) num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pReal) num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pReal) num%eps_curl_atol = num_grid_mech%get_asReal('eps_abs_curl(F)',defaultVal=1.0e-10_pReal) @@ -162,11 +161,11 @@ subroutine grid_mechanical_spectral_polarization_init(num_grid) num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=100) if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' - if (num%eps_div_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' if (num%eps_curl_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_curl(F)' - if (num%eps_curl_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_curl(F)' + if (num%eps_curl_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_curl(F)' if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol < 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' 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 (num%alpha <= 0.0_pReal .or. num%alpha > 2.0_pReal) extmsg = trim(extmsg)//' alpha' diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90 index f87dbf3e0..d43f4d029 100644 --- a/src/grid/spectral_utilities.f90 +++ b/src/grid/spectral_utilities.f90 @@ -100,12 +100,18 @@ module spectral_utilities enum, bind(c); enumerator :: & DERIVATIVE_CONTINUOUS_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 integer(kind(DERIVATIVE_CONTINUOUS_ID)) :: & spectral_derivative_ID + integer(kind(DIVERGENCE_CORRECTION_NONE_ID)) :: & + divergence_correction_ID + public :: & spectral_utilities_init, & utilities_updateGamma, & @@ -178,10 +184,18 @@ subroutine spectral_utilities_init() wgt = real(product(cells),pREAL)**(-1) num%memory_efficient = num_grid_fft%get_asBool('memory_efficient', defaultVal=.true.) - num%divergence_correction = num_grid_fft%get_asInt('divergence_correction', defaultVal=2) - if (num%divergence_correction < 0 .or. num%divergence_correction > 2) & - call IO_error(301,ext_msg='divergence_correction') + select case (num_grid_fft%get_asStr('divergence_correction',defaultVal='grid+size')) + 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_fft%get_asStr('derivative',defaultVal='continuous')) case ('continuous') @@ -197,12 +211,12 @@ subroutine spectral_utilities_init() !-------------------------------------------------------------------------------------------------- ! scale dimension to calculate either uncorrected, dimension-independent, or dimension- and ! resolution-independent divergence - if (num%divergence_correction == 1) then + if (divergence_correction_ID == DIVERGENCE_CORRECTION_NONE_ID) then do j = 1, 3 if (j /= minloc(geomSize,1) .and. j /= maxloc(geomSize,1)) & scaledGeomSize = geomSize/geomSize(j) end do - elseif (num%divergence_correction == 2) then + elseif (divergence_correction_ID == DIVERGENCE_CORRECTION_SIZE_GRID_ID) then do j = 1, 3 if ( j /= int(minloc(geomSize/real(cells,pREAL),1)) & .and. j /= int(maxloc(geomSize/real(cells,pREAL),1))) & From 78431783ba7b23357149969b51ef2c16cec72f8f Mon Sep 17 00:00:00 2001 From: Sharan Roongta Date: Mon, 17 Jul 2023 17:26:11 +0200 Subject: [PATCH 06/14] capitalisation indicate constants --- src/grid/grid_damage_spectral.f90 | 12 ++++---- src/grid/grid_mech_FEM.f90 | 16 +++++----- src/grid/grid_mech_spectral_basic.f90 | 16 +++++----- src/grid/grid_mech_spectral_polarization.f90 | 32 ++++++++++---------- src/grid/grid_thermal_spectral.f90 | 8 ++--- 5 files changed, 42 insertions(+), 42 deletions(-) diff --git a/src/grid/grid_damage_spectral.f90 b/src/grid/grid_damage_spectral.f90 index a98d31a41..c0de8ec2a 100644 --- a/src/grid/grid_damage_spectral.f90 +++ b/src/grid/grid_damage_spectral.f90 @@ -104,14 +104,14 @@ subroutine grid_damage_spectral_init(num_grid) num%itmax = num_grid_damage%get_asInt('N_iter_max', defaultVal=100) - 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) + 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') + if (num%phi_min < 0.0_pREAL) call IO_error(301,ext_msg='phi_min') if (num%itmax < 1) call IO_error(301,ext_msg='N_iter_max') - if (num%eps_damage_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_abs_phi') - if (num%eps_damage_rtol <= 0.0_pReal) call IO_error(301,ext_msg='eps_rel_phi') + if (num%eps_damage_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_abs_phi') + if (num%eps_damage_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_rel_phi') !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90 index 801810eb7..a86535e41 100644 --- a/src/grid/grid_mech_FEM.f90 +++ b/src/grid/grid_mech_FEM.f90 @@ -133,18 +133,18 @@ subroutine grid_mechanical_FEM_init(num_grid) ! read numerical parameters and do sanity checks num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict) - num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)',defaultVal=1.0e-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_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pReal) - num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pReal) + num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)',defaultVal=1.0e-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_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL) + num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL) num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1) num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100) - if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' - if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' - if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)' + if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P' 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' diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90 index 98d93b7b0..a94a680a6 100644 --- a/src/grid/grid_mech_spectral_basic.f90 +++ b/src/grid/grid_mech_spectral_basic.f90 @@ -140,15 +140,15 @@ subroutine grid_mechanical_spectral_basic_init(num_grid) num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=100) num%update_gamma = num_grid_mech%get_asBool ('update_gamma',defaultVal=.false.) - num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-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_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pReal) - num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pReal) + num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-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_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL) + 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_abs_div(P)' - if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' - if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)' + if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P' 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' diff --git a/src/grid/grid_mech_spectral_polarization.f90 b/src/grid/grid_mech_spectral_polarization.f90 index e90c8a66c..ff15807b2 100644 --- a/src/grid/grid_mech_spectral_polarization.f90 +++ b/src/grid/grid_mech_spectral_polarization.f90 @@ -148,28 +148,28 @@ subroutine grid_mechanical_spectral_polarization_init(num_grid) num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict) num%update_gamma = num_grid_mech%get_asBool ('update_gamma',defaultVal=.false.) - num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pReal) - num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pReal) - num%eps_curl_atol = num_grid_mech%get_asReal('eps_abs_curl(F)',defaultVal=1.0e-10_pReal) - num%eps_curl_rtol = num_grid_mech%get_asReal('eps_rel_curl(F)',defaultVal=5.0e-4_pReal) - num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pReal) - num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pReal) - num%alpha = num_grid_mech%get_asReal('alpha', defaultVal=1.0_pReal) - num%beta = num_grid_mech%get_asReal('beta', defaultVal=1.0_pReal) + num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pREAL) + num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pREAL) + num%eps_curl_atol = num_grid_mech%get_asReal('eps_abs_curl(F)',defaultVal=1.0e-10_pREAL) + num%eps_curl_rtol = num_grid_mech%get_asReal('eps_rel_curl(F)',defaultVal=5.0e-4_pREAL) + num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL) + num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL) + num%alpha = num_grid_mech%get_asReal('alpha', defaultVal=1.0_pREAL) + num%beta = num_grid_mech%get_asReal('beta', defaultVal=1.0_pREAL) num%itmin = num_grid_mech%get_asInt ('N_iter_min',defaultVal=1) num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=100) - if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' - if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' - if (num%eps_curl_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_curl(F)' - if (num%eps_curl_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_curl(F)' - if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)' + if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_curl_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_curl(F)' + if (num%eps_curl_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_curl(F)' + if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P' 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 (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%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 (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg)) diff --git a/src/grid/grid_thermal_spectral.f90 b/src/grid/grid_thermal_spectral.f90 index bb69ce8ae..b896f157d 100644 --- a/src/grid/grid_thermal_spectral.f90 +++ b/src/grid/grid_thermal_spectral.f90 @@ -100,12 +100,12 @@ subroutine grid_thermal_spectral_init(num_grid) num%itmax = num_grid_thermal%get_asInt('N_iter_max', defaultVal=100) - num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T', defaultVal=1.0e-2_pReal) - num%eps_thermal_rtol = num_grid_thermal%get_asReal('eps_rel_T', defaultVal=1.0e-6_pReal) + num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T', defaultVal=1.0e-2_pREAL) + num%eps_thermal_rtol = num_grid_thermal%get_asReal('eps_rel_T', defaultVal=1.0e-6_pREAL) if (num%itmax < 1) call IO_error(301,ext_msg='N_iter_max') - if (num%eps_thermal_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_abs_T') - if (num%eps_thermal_rtol <= 0.0_pReal) call IO_error(301,ext_msg='eps_rel_T') + if (num%eps_thermal_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_abs_T') + if (num%eps_thermal_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_rel_T') !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc From 2bd216ab3a8ff18e5603cbd987530fb5d0cd3006 Mon Sep 17 00:00:00 2001 From: Sharan Roongta Date: Mon, 17 Jul 2023 17:28:03 +0200 Subject: [PATCH 07/14] avoid confusion with config module --- src/grid/DAMASK_grid.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90 index e38a88240..272fcf4f7 100644 --- a/src/grid/DAMASK_grid.f90 +++ b/src/grid/DAMASK_grid.f90 @@ -107,7 +107,7 @@ program DAMASK_grid external :: & quit type(tDict), pointer :: & - config_load, & + load, & num_solver, & num_grid, & load_step, & @@ -157,8 +157,8 @@ program DAMASK_grid end if call parallelization_bcast_str(fileContent) - config_load => YAML_parse_str_asDict(fileContent) !ToDo: misleading prefix (overlaps with entities from config module) - solver => config_load%get_dict('solver') + load => YAML_parse_str_asDict(fileContent) + solver => load%get_dict('solver') !-------------------------------------------------------------------------------------------------- ! assign mechanics solver depending on selected type @@ -212,7 +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 do l = 1, load_steps%length From 223d321a94292c2d9477519d313a9750f358e2ea Mon Sep 17 00:00:00 2001 From: Philip Eisenlohr Date: Mon, 17 Jul 2023 11:31:05 -0400 Subject: [PATCH 08/14] concatenated error reporting --- src/grid/grid_damage_spectral.f90 | 13 ++++++---- src/grid/grid_mech_FEM.f90 | 17 +++++++------ src/grid/grid_mech_spectral_basic.f90 | 13 +++++----- src/grid/grid_mech_spectral_polarization.f90 | 25 ++++++++++---------- src/grid/grid_thermal_spectral.f90 | 14 ++++++----- 5 files changed, 42 insertions(+), 40 deletions(-) diff --git a/src/grid/grid_damage_spectral.f90 b/src/grid/grid_damage_spectral.f90 index c0de8ec2a..fa1951d90 100644 --- a/src/grid/grid_damage_spectral.f90 +++ b/src/grid/grid_damage_spectral.f90 @@ -88,6 +88,7 @@ subroutine grid_damage_spectral_init(num_grid) character(len=pSTRLEN) :: & snes_type character(len=:), allocatable :: & + extmsg, & petsc_options @@ -103,15 +104,17 @@ subroutine grid_damage_spectral_init(num_grid) num_grid_damage => num_grid%get_dict('damage',defaultVal=emptyDict) num%itmax = num_grid_damage%get_asInt('N_iter_max', defaultVal=100) - 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') - if (num%itmax < 1) call IO_error(301,ext_msg='N_iter_max') - if (num%eps_damage_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_abs_phi') - if (num%eps_damage_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_rel_phi') + extmsg = '' + if (num%eps_damage_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_phi' + if (num%eps_damage_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_phi' + 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 diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90 index a86535e41..bcc0fb648 100644 --- a/src/grid/grid_mech_FEM.f90 +++ b/src/grid/grid_mech_FEM.f90 @@ -121,9 +121,8 @@ subroutine grid_mechanical_FEM_init(num_grid) integer(HID_T) :: fileHandle, groupHandle type(tDict), pointer :: & num_grid_mech - character(len=pSTRLEN) :: & - extmsg = '' character(len=:), allocatable :: & + extmsg, & petsc_options @@ -133,18 +132,18 @@ subroutine grid_mechanical_FEM_init(num_grid) ! read numerical parameters and do sanity checks num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict) + num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1) + num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100) num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)',defaultVal=1.0e-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_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL) num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL) - num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1) - num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100) - - if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)' - if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)' - if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P' + extmsg = '' + if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' + if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' 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' diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90 index a94a680a6..ed0652aef 100644 --- a/src/grid/grid_mech_spectral_basic.f90 +++ b/src/grid/grid_mech_spectral_basic.f90 @@ -117,9 +117,8 @@ subroutine grid_mechanical_spectral_basic_init(num_grid) type(tDict), pointer :: & num_grid_fft, & num_grid_mech - character(len=pSTRLEN) :: & - extmsg = '' character(len=:), allocatable :: & + extmsg, & petsc_options @@ -139,16 +138,16 @@ subroutine grid_mechanical_spectral_basic_init(num_grid) num%itmin = num_grid_mech%get_asInt ('N_iter_min',defaultVal=1) num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=100) num%update_gamma = num_grid_mech%get_asBool ('update_gamma',defaultVal=.false.) - num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-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_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL) 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_abs_div(P)' - if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)' - if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P' + extmsg = '' + if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' + if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' 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' diff --git a/src/grid/grid_mech_spectral_polarization.f90 b/src/grid/grid_mech_spectral_polarization.f90 index ff15807b2..d3fa93b13 100644 --- a/src/grid/grid_mech_spectral_polarization.f90 +++ b/src/grid/grid_mech_spectral_polarization.f90 @@ -131,9 +131,8 @@ subroutine grid_mechanical_spectral_polarization_init(num_grid) type(tDict), pointer :: & num_grid_fft,& num_grid_mech - character(len=pSTRLEN) :: & - extmsg = '' character(len=:), allocatable :: & + extmsg, & petsc_options @@ -147,6 +146,8 @@ subroutine grid_mechanical_spectral_polarization_init(num_grid) num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict) num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict) + num%itmin = num_grid_mech%get_asInt ('N_iter_min',defaultVal=1) + num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=100) num%update_gamma = num_grid_mech%get_asBool ('update_gamma',defaultVal=.false.) num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pREAL) num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pREAL) @@ -157,19 +158,17 @@ subroutine grid_mechanical_spectral_polarization_init(num_grid) num%alpha = num_grid_mech%get_asReal('alpha', defaultVal=1.0_pREAL) num%beta = num_grid_mech%get_asReal('beta', defaultVal=1.0_pREAL) - num%itmin = num_grid_mech%get_asInt ('N_iter_min',defaultVal=1) - num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=100) - - if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)' - if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)' - if (num%eps_curl_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_curl(F)' - if (num%eps_curl_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_curl(F)' - if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P' - 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' + extmsg = '' + if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' + if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_curl_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_curl(F)' + if (num%eps_curl_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_curl(F)' + if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' 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%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)) diff --git a/src/grid/grid_thermal_spectral.f90 b/src/grid/grid_thermal_spectral.f90 index b896f157d..ac57e028e 100644 --- a/src/grid/grid_thermal_spectral.f90 +++ b/src/grid/grid_thermal_spectral.f90 @@ -84,6 +84,7 @@ subroutine grid_thermal_spectral_init(num_grid) type(tDict), pointer :: & num_grid_thermal character(len=:), allocatable :: & + extmsg, & petsc_options @@ -99,14 +100,15 @@ subroutine grid_thermal_spectral_init(num_grid) num_grid_thermal => num_grid%get_dict('thermal',defaultVal=emptyDict) num%itmax = num_grid_thermal%get_asInt('N_iter_max', defaultVal=100) + num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T', defaultVal=1.0e-2_pReal) + num%eps_thermal_rtol = num_grid_thermal%get_asReal('eps_rel_T', defaultVal=1.0e-6_pReal) - num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T', defaultVal=1.0e-2_pREAL) - num%eps_thermal_rtol = num_grid_thermal%get_asReal('eps_rel_T', defaultVal=1.0e-6_pREAL) - - if (num%itmax < 1) call IO_error(301,ext_msg='N_iter_max') - if (num%eps_thermal_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_abs_T') - if (num%eps_thermal_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_rel_T') + 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 petsc_options = IO_postfix('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// & From 6f3b409a25b9a2d1e5d2e3c1bebe1cb313d361a4 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 17 Jul 2023 17:48:47 +0200 Subject: [PATCH 09/14] enable FFTW planner flags in CAPITALS --- src/grid/spectral_utilities.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90 index d43f4d029..2fde2484f 100644 --- a/src/grid/spectral_utilities.f90 +++ b/src/grid/spectral_utilities.f90 @@ -227,13 +227,13 @@ subroutine spectral_utilities_init() end if select case(IO_lc(num_grid_fft%get_asStr('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 - case('fftw_measure') + case('fftw_measure', 'FFTW_MEASURE') FFTW_planner_flag = FFTW_MEASURE - case('fftw_patient') + case('fftw_patient', 'FFTW_PATIENT') FFTW_planner_flag = FFTW_PATIENT - case('fftw_exhaustive') + case('fftw_exhaustive', 'FFTW_EXHAUSTIVE') FFTW_planner_flag = FFTW_EXHAUSTIVE case default call IO_warning(47,'using default FFTW_MEASURE instead of "'//trim(num_grid_fft%get_asStr('plan_mode'))//'"') From 0479db85ae1f28675cafb6c4c1696c3b67a1bc94 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 17 Jul 2023 17:51:34 +0200 Subject: [PATCH 10/14] indicate constant with CAPITALS --- src/grid/grid_damage_spectral.f90 | 6 +++--- src/grid/grid_mech_FEM.f90 | 8 ++++---- src/grid/grid_mech_spectral_basic.f90 | 8 ++++---- src/grid/grid_mech_spectral_polarization.f90 | 12 ++++++------ src/grid/grid_thermal_spectral.f90 | 8 ++++---- 5 files changed, 21 insertions(+), 21 deletions(-) diff --git a/src/grid/grid_damage_spectral.f90 b/src/grid/grid_damage_spectral.f90 index fa1951d90..3ab994f93 100644 --- a/src/grid/grid_damage_spectral.f90 +++ b/src/grid/grid_damage_spectral.f90 @@ -109,9 +109,9 @@ subroutine grid_damage_spectral_init(num_grid) num%phi_min = num_grid_damage%get_asReal('phi_min', defaultVal=1.0e-6_pREAL) extmsg = '' - if (num%eps_damage_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_phi' - if (num%eps_damage_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_phi' - if (num%phi_min < 0.0_pReal) extmsg = trim(extmsg)//' phi_min' + if (num%eps_damage_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_phi' + if (num%eps_damage_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_phi' + 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)) diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90 index bcc0fb648..d9824dc63 100644 --- a/src/grid/grid_mech_FEM.f90 +++ b/src/grid/grid_mech_FEM.f90 @@ -140,10 +140,10 @@ subroutine grid_mechanical_FEM_init(num_grid) num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL) extmsg = '' - if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' - if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' - if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)' + if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P' 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' diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90 index ed0652aef..fcc4ff50e 100644 --- a/src/grid/grid_mech_spectral_basic.f90 +++ b/src/grid/grid_mech_spectral_basic.f90 @@ -144,10 +144,10 @@ subroutine grid_mechanical_spectral_basic_init(num_grid) num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL) extmsg = '' - if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' - if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' - if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)' + if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P' 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' diff --git a/src/grid/grid_mech_spectral_polarization.f90 b/src/grid/grid_mech_spectral_polarization.f90 index d3fa93b13..382a0556a 100644 --- a/src/grid/grid_mech_spectral_polarization.f90 +++ b/src/grid/grid_mech_spectral_polarization.f90 @@ -159,12 +159,12 @@ subroutine grid_mechanical_spectral_polarization_init(num_grid) num%beta = num_grid_mech%get_asReal('beta', defaultVal=1.0_pREAL) extmsg = '' - if (num%eps_div_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_div(P)' - if (num%eps_div_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_div(P)' - if (num%eps_curl_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_curl(F)' - if (num%eps_curl_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_curl(F)' - if (num%eps_stress_atol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_abs_P' - if (num%eps_stress_rtol <= 0.0_pReal) extmsg = trim(extmsg)//' eps_rel_P' + if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)' + if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)' + if (num%eps_curl_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_curl(F)' + if (num%eps_curl_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_curl(F)' + if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P' + if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P' 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%itmax < 1) extmsg = trim(extmsg)//' N_iter_max' diff --git a/src/grid/grid_thermal_spectral.f90 b/src/grid/grid_thermal_spectral.f90 index ac57e028e..1bfaa89d4 100644 --- a/src/grid/grid_thermal_spectral.f90 +++ b/src/grid/grid_thermal_spectral.f90 @@ -100,12 +100,12 @@ subroutine grid_thermal_spectral_init(num_grid) num_grid_thermal => num_grid%get_dict('thermal',defaultVal=emptyDict) num%itmax = num_grid_thermal%get_asInt('N_iter_max', defaultVal=100) - num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T', defaultVal=1.0e-2_pReal) - num%eps_thermal_rtol = num_grid_thermal%get_asReal('eps_rel_T', defaultVal=1.0e-6_pReal) + num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T', defaultVal=1.0e-2_pREAL) + 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%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)) From 9651f3e486a225e4c52c250b86a7f51eef09a34e Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 17 Jul 2023 18:03:31 +0200 Subject: [PATCH 11/14] examples follow current implementation small polishing/consistent capitalization --- examples/config/numerics.yaml | 58 ++++++++++++-------- examples/grid/numerics.yaml | 5 +- src/grid/grid_mech_spectral_basic.f90 | 6 +- src/grid/grid_mech_spectral_polarization.f90 | 6 +- src/grid/spectral_utilities.f90 | 4 +- 5 files changed, 45 insertions(+), 34 deletions(-) diff --git a/examples/config/numerics.yaml b/examples/config/numerics.yaml index e2759ab92..a0c7cb6b0 100644 --- a/examples/config/numerics.yaml +++ b/examples/config/numerics.yaml @@ -25,30 +25,40 @@ homogenization: stepIncrease: 1.5 # increase of next substep size when previous substep converged in homogenization (value higher than 1) nMPstate: 10 # materialpoint state loop limit -grid: - eps_div_atol: 1.0e-3 # absolute tolerance for fulfillment of stress equilibrium - eps_div_rtol: 5.0e-4 # relative tolerance for fulfillment of stress equilibrium - eps_curl_atol: 1.0e-12 # absolute tolerance for fulfillment of strain compatibility - 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 - eps_stress_rtol: 0.01 # relative tolerance for fulfillment of stress BC - eps_damage_atol: 1.0e-2 # absolute tolerance for damage evolution - eps_damage_rtol: 1.0e-6 # relative tolerance for damage evolution - eps_thermal_atol: 1.0e-2 # absolute tolerance for thermal equilibrium - eps_thermal_rtol: 1.0e-6 # relative tolerance for thermal equilibrium - itmax: 250 # Maximum iteration number - itmin: 2 # Minimum iteration number - 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 - maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc) - maxStaggeredIter: 10 # max number of field level staggered iterations - memory_efficient: 1 # Precalculate Gamma-operator (81 double per point) - update_gamma: false # Update Gamma-operator with current dPdF (not possible if memory_efficient=1) - divergence_correction: 2 # Use size-independent divergence criterion - derivative: continuous # Approximation used for derivatives in Fourier space - 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 +solver: + grid: + N_staggered_iter_max: 10 # max number of field level staggered iterations + N_cutback_max: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc) + + damage: + N_iter_max: 100 # maximum iteration number + eps_abs_phi: 1.0e-2 # absolute tolerance for damage evolution + eps_rel_phi: 1.0e-6 # relative tolerance for damage evolution + thermal: + N_iter_max: 100 # maximum iteration number + eps_abs_T: 1.0e-2 # absolute tolerance for thermal equilibrium + eps_rel_T: 1.0e-6 # relative tolerance for thermal equilibrium + + mechanical: + eps_abs_div(P): 1.0e-4 # absolute tolerance for fulfillment of stress equilibrium + eps_rel_div(P): 5.0e-4 # relative tolerance for fulfillment of stress equilibrium + eps_abs_P: 1.0e3 # absolute tolerance for fulfillment of stress BC + eps_rel_P: 1.0e-3 # relative tolerance for fulfillment of stress BC + N_iter_min: 1 # minimum iteration number + N_iter_max: 100 # maximum iteration number + update_gamma: false # Update Gamma-operator with current dPdF (not possible if memory_efficient=1) + + 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: maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc) diff --git a/examples/grid/numerics.yaml b/examples/grid/numerics.yaml index 1a069cb76..47582521f 100644 --- a/examples/grid/numerics.yaml +++ b/examples/grid/numerics.yaml @@ -1,3 +1,4 @@ grid: - itmin: 4 - itmax: 40 + mechanical: + itmin: 4 + itmax: 40 diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90 index fcc4ff50e..7c0ba2e37 100644 --- a/src/grid/grid_mech_spectral_basic.f90 +++ b/src/grid/grid_mech_spectral_basic.f90 @@ -135,9 +135,9 @@ subroutine grid_mechanical_spectral_basic_init(num_grid) num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict) num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict) - num%itmin = num_grid_mech%get_asInt ('N_iter_min',defaultVal=1) - num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=100) - num%update_gamma = num_grid_mech%get_asBool ('update_gamma',defaultVal=.false.) + num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1) + num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100) + num%update_gamma = num_grid_mech%get_asBool('update_gamma',defaultVal=.false.) num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-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_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL) diff --git a/src/grid/grid_mech_spectral_polarization.f90 b/src/grid/grid_mech_spectral_polarization.f90 index 382a0556a..df7beb077 100644 --- a/src/grid/grid_mech_spectral_polarization.f90 +++ b/src/grid/grid_mech_spectral_polarization.f90 @@ -146,9 +146,9 @@ subroutine grid_mechanical_spectral_polarization_init(num_grid) num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict) num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict) - num%itmin = num_grid_mech%get_asInt ('N_iter_min',defaultVal=1) - num%itmax = num_grid_mech%get_asInt ('N_iter_max',defaultVal=100) - num%update_gamma = num_grid_mech%get_asBool ('update_gamma',defaultVal=.false.) + num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1) + num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100) + num%update_gamma = num_grid_mech%get_asBool('update_gamma',defaultVal=.false.) num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pREAL) num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pREAL) num%eps_curl_atol = num_grid_mech%get_asReal('eps_abs_curl(F)',defaultVal=1.0e-10_pREAL) diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90 index 2fde2484f..453723a9b 100644 --- a/src/grid/spectral_utilities.f90 +++ b/src/grid/spectral_utilities.f90 @@ -226,7 +226,7 @@ subroutine spectral_utilities_init() scaledGeomSize = geomSize end if - select case(IO_lc(num_grid_fft%get_asStr('plan_mode',defaultVal='FFTW_MEASURE'))) + select case(IO_lc(num_grid_fft%get_asStr('FFTW_plan_mode',defaultVal='FFTW_MEASURE'))) case('fftw_estimate', 'FFTW_ESTIMATE') ! ordered from slow execution (but fast plan creation) to fast execution FFTW_planner_flag = FFTW_ESTIMATE case('fftw_measure', 'FFTW_MEASURE') @@ -243,7 +243,7 @@ subroutine spectral_utilities_init() !-------------------------------------------------------------------------------------------------- ! 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' - call fftw_set_timelimit(num_grid_fft%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) From 497974ccbbc177bb8d2fbe4d1c094adb458974c0 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 17 Jul 2023 18:48:56 +0200 Subject: [PATCH 12/14] adjusted tests --- PRIVATE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PRIVATE b/PRIVATE index 864fa1b17..162106e63 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 864fa1b1709bb313073d6b312064637970396409 +Subproject commit 162106e6379d484ee101981c66e3f159d2f8821a From 8117e9f54c45bcee2afdb3f4303fbde761dbd4d9 Mon Sep 17 00:00:00 2001 From: Sharan Roongta Date: Mon, 17 Jul 2023 19:07:03 +0200 Subject: [PATCH 13/14] correct hierarchy --- examples/grid/numerics.yaml | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/examples/grid/numerics.yaml b/examples/grid/numerics.yaml index 47582521f..4f8eaba2f 100644 --- a/examples/grid/numerics.yaml +++ b/examples/grid/numerics.yaml @@ -1,4 +1,5 @@ -grid: - mechanical: - itmin: 4 - itmax: 40 +solver: + grid: + mechanical: + N_iter_min: 4 + N_iter_max: 40 From 37c0b59afddf428f05ea79549af78426fca1e984 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Tue, 18 Jul 2023 01:34:40 +0200 Subject: [PATCH 14/14] clearer name for (non-general) postfix --- src/IO.f90 | 37 ++------------------ src/Marc/DAMASK_Marc.f90 | 2 +- src/constants.f90 | 7 ++++ src/grid/grid_damage_spectral.f90 | 5 +-- src/grid/grid_mech_FEM.f90 | 7 ++-- src/grid/grid_mech_spectral_basic.f90 | 4 ++- src/grid/grid_mech_spectral_polarization.f90 | 4 ++- src/grid/grid_thermal_spectral.f90 | 5 +-- src/misc.f90 | 32 ++++++++++++++++- 9 files changed, 57 insertions(+), 46 deletions(-) diff --git a/src/IO.f90 b/src/IO.f90 index 4fcd43c7b..ba33a8a5c 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -11,6 +11,7 @@ module IO IO_STDERR => ERROR_UNIT use prec + use constants use misc implicit none(type,external) @@ -20,13 +21,8 @@ module IO IO_WHITESPACE = achar(44)//achar(32)//achar(9)//achar(10)//achar(13), & !< whitespace characters IO_QUOTES = "'"//'"' character, parameter, public :: & - IO_EOL = new_line('DAMASK'), & !< end of line character + IO_EOL = LF, & !< end of line character IO_COMMENT = '#' - character(len=*), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz' - character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' - character, parameter :: & - CR = achar(13), & - LF = IO_EOL public :: & IO_init, & @@ -34,7 +30,6 @@ module IO IO_readlines, & IO_isBlank, & IO_wrapLines, & - IO_postfix, & IO_strPos, & IO_strValue, & IO_intValue, & @@ -241,30 +236,6 @@ pure function IO_strPos(str) end function IO_strPos -!-------------------------------------------------------------------------------------------------- -!> @brief Append postfix to each indicator character that is followed by a lowercase letter. -!-------------------------------------------------------------------------------------------------- -function IO_postfix(string,indicator,postfix) - - character(len=*), intent(in) :: string - character, intent(in) :: indicator - character(len=*), intent(in) :: postfix - character(len=:), allocatable :: IO_postfix - - integer :: i,N - - - IO_postfix = '' - N = len(string) - do i = 1, N - IO_postfix = IO_postfix//string(i:i) - if (string(i:i) == indicator .and. verify(IO_lc(string(min(i+1,N):min(i+1,N))),LOWER) == 0) & - IO_postfix = IO_postfix//postfix - end do - -end function IO_postfix - - !-------------------------------------------------------------------------------------------------- !> @brief Read string value at myChunk from string. !-------------------------------------------------------------------------------------------------- @@ -873,10 +844,6 @@ subroutine selfTest() if ('abc,'//IO_EOL//'xxdefg,'//IO_EOL//'xxhij' /= IO_wrapLines('abc,defg, hij',filler='xx',length=4)) & error stop 'IO_wrapLines/7' - str='-a -1 -more 123 -flag -' - out=IO_postfix(str,'-+','p_') - if (out /= '-p_a -1 -p_more 123 -p_flag -') error stop 'IO_postfix' - end subroutine selfTest end module IO diff --git a/src/Marc/DAMASK_Marc.f90 b/src/Marc/DAMASK_Marc.f90 index fc63a8ab1..f2f6488f1 100644 --- a/src/Marc/DAMASK_Marc.f90 +++ b/src/Marc/DAMASK_Marc.f90 @@ -142,8 +142,8 @@ end function solverIsSymmetric end module DAMASK_interface #include "../parallelization.f90" -#include "../misc.f90" #include "../constants.f90" +#include "../misc.f90" #include "../IO.f90" #include "../YAML_types.f90" #include "../YAML_parse.f90" diff --git a/src/constants.f90 b/src/constants.f90 index 29d5ac69a..1402154c7 100644 --- a/src/constants.f90 +++ b/src/constants.f90 @@ -13,4 +13,11 @@ module constants 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) + character, parameter :: & + CR = achar(13), & + LF = new_line('DAMASK') + + character(len=*), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz' + character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' + end module constants diff --git a/src/grid/grid_damage_spectral.f90 b/src/grid/grid_damage_spectral.f90 index 3ab994f93..47809a04e 100644 --- a/src/grid/grid_damage_spectral.f90 +++ b/src/grid/grid_damage_spectral.f90 @@ -16,6 +16,7 @@ module grid_damage_spectral use prec use parallelization use IO + use misc use CLI use HDF5_utilities use HDF5 @@ -118,8 +119,8 @@ subroutine grid_damage_spectral_init(num_grid) !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc - petsc_options = IO_postfix('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// & - num_grid_damage%get_asStr('PETSc_options',defaultVal=''), '-','damage_') + petsc_options = misc_prefixOptions('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// & + num_grid_damage%get_asStr('PETSc_options',defaultVal=''),'damage_') call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc) CHKERRQ(err_PETSc) diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90 index d9824dc63..424f60c07 100644 --- a/src/grid/grid_mech_FEM.f90 +++ b/src/grid/grid_mech_FEM.f90 @@ -15,8 +15,9 @@ module grid_mechanical_FEM use prec use parallelization - use CLI use IO + use misc + use CLI use HDF5 use HDF5_utilities use math @@ -152,8 +153,8 @@ subroutine grid_mechanical_FEM_init(num_grid) !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc - petsc_options = IO_postfix('-snes_type newtonls -ksp_type fgmres -ksp_max_it 25 '// & - num_grid_mech%get_asStr('PETSc_options',defaultVal=''), '-','mechanical_') + petsc_options = misc_prefixOptions('-snes_type newtonls -ksp_type fgmres -ksp_max_it 25 '// & + num_grid_mech%get_asStr('PETSc_options',defaultVal='') ,'mechanical_') call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc) CHKERRQ(err_PETSc) diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90 index 7c0ba2e37..03dbfdbf0 100644 --- a/src/grid/grid_mech_spectral_basic.f90 +++ b/src/grid/grid_mech_spectral_basic.f90 @@ -16,6 +16,7 @@ module grid_mechanical_spectral_basic use prec use parallelization use CLI + use misc use IO use HDF5 use HDF5_utilities @@ -155,7 +156,8 @@ subroutine grid_mechanical_spectral_basic_init(num_grid) !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc - petsc_options = IO_postfix('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), '-','mechanical_') + petsc_options = misc_prefixOptions('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), & + 'mechanical_') call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc) CHKERRQ(err_PETSc) diff --git a/src/grid/grid_mech_spectral_polarization.f90 b/src/grid/grid_mech_spectral_polarization.f90 index df7beb077..a5a5f4809 100644 --- a/src/grid/grid_mech_spectral_polarization.f90 +++ b/src/grid/grid_mech_spectral_polarization.f90 @@ -16,6 +16,7 @@ module grid_mechanical_spectral_polarization use prec use parallelization use CLI + use misc use IO use HDF5 use HDF5_utilities @@ -174,7 +175,8 @@ subroutine grid_mechanical_spectral_polarization_init(num_grid) !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc - petsc_options = IO_postfix('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), '-','mechanical_') + petsc_options = misc_prefixOptions('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), & + 'mechanical_') call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc) CHKERRQ(err_PETSc) diff --git a/src/grid/grid_thermal_spectral.f90 b/src/grid/grid_thermal_spectral.f90 index 1bfaa89d4..cc5d79e1b 100644 --- a/src/grid/grid_thermal_spectral.f90 +++ b/src/grid/grid_thermal_spectral.f90 @@ -16,6 +16,7 @@ module grid_thermal_spectral use prec use parallelization use IO + use misc use CLI use HDF5_utilities use HDF5 @@ -111,8 +112,8 @@ subroutine grid_thermal_spectral_init(num_grid) if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg)) !-------------------------------------------------------------------------------------------------- ! set default and user defined options for PETSc - petsc_options = IO_postfix('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// & - num_grid_thermal%get_asStr('PETSc_options',defaultVal=''), '-','thermal_') + petsc_options = misc_prefixOptions('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// & + num_grid_thermal%get_asStr('PETSc_options',defaultVal=''), 'thermal_') call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc) CHKERRQ(err_PETSc) diff --git a/src/misc.f90 b/src/misc.f90 index 0ba3d6970..47c23757f 100644 --- a/src/misc.f90 +++ b/src/misc.f90 @@ -5,6 +5,7 @@ !-------------------------------------------------------------------------------------------------- module misc use prec + use constants implicit none(type,external) private @@ -18,7 +19,8 @@ module misc public :: & misc_init, & - misc_optional + misc_optional, & + misc_prefixOptions contains @@ -110,6 +112,28 @@ pure function misc_optional_str(given,default) result(var) 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. @@ -117,6 +141,8 @@ end function misc_optional_str subroutine misc_selfTest() real(pREAL) :: r + character(len=:), allocatable :: str,out + call random_number(r) 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 (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 function test_str(str_in) result(str_out)