changed fftw from legacy fortran to new (2003) fortran (calling c routines directly)
renamed "steps" consequently to "incs" moved kdtree2 to math.f90, put original source to private folder
This commit is contained in:
Martin Diehl
parent
c644b2c24d
commit
3a22bf7e27
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@ -38,20 +38,21 @@ program DAMASK_spectral
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!********************************************************************
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use DAMASK_interface
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use prec, only: pInt, pReal, DAMASK_NaN
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use prec, only: pInt, pReal, DAMASK_NaN
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use IO
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use debug, only: debug_spectral, &
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debug_spectralGeneral, &
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debug_spectralDivergence, &
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debug_spectralRestart
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use debug, only: debug_spectral, &
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debug_spectralGeneral, &
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debug_spectralDivergence, &
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debug_spectralRestart, &
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debug_spectralFFTW
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use math
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use kdtree2_module
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use mesh, only: mesh_ipCenterOfGravity
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use CPFEM, only: CPFEM_general, CPFEM_initAll
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use FEsolving, only: restartWrite, restartReadStep
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use numerics, only: err_div_tol, err_stress_tolrel , rotation_tol,&
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itmax, memory_efficient, DAMASK_NumThreadsInt, divergence_correction, &
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fftw_planner_flag, fftw_timelimit
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use mesh, only: mesh_ipCenterOfGravity
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use CPFEM, only: CPFEM_general, CPFEM_initAll
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use FEsolving, only: restartWrite, restartReadInc
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use numerics, only: err_div_tol, err_stress_tolrel , rotation_tol,&
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itmax, memory_efficient, DAMASK_NumThreadsInt, divergence_correction, &
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fftw_planner_flag, fftw_timelimit
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use homogenization, only: materialpoint_sizeResults, materialpoint_results
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!$ use OMP_LIB ! the openMP function library
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@ -70,23 +71,23 @@ program DAMASK_spectral
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character(len=1024) :: path, line, keyword
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logical :: gotResolution =.false., gotDimension =.false., gotHomogenization = .false.
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type bc_type
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real(pReal), dimension (3,3) :: deformation, & ! applied velocity gradient or time derivative of deformation gradient
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stress, & ! stress BC (if applicable)
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rotation ! rotation of BC (if applicable)
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real(pReal) :: timeIncrement, & ! length of increment
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temperature ! isothermal starting conditions
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integer(pInt) :: steps, & ! number of steps
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outputfrequency, & ! frequency of result writes
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restartfrequency, & ! frequency of restart writes
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logscale ! linear/logaritmic time step flag
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logical :: followFormerTrajectory,& ! follow trajectory of former loadcase
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velGradApplied ! decide wether velocity gradient or fdot is given
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logical, dimension(3,3) :: maskDeformation, & ! mask of boundary conditions
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maskStress
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logical, dimension(9) :: maskStressVector ! linear mask of boundary conditions
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real(pReal), dimension (3,3) :: deformation = 0.0_pReal, & ! applied velocity gradient or time derivative of deformation gradient
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stress = 0.0_pReal, & ! stress BC (if applicable)
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rotation = math_I3 ! rotation of BC (if applicable)
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real(pReal) :: time = 0.0_pReal, & ! length of increment
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temperature = 300_pReal ! isothermal starting conditions
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integer(pInt) :: incs = 0_pInt, & ! number of increments
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outputfrequency = 1_pInt, & ! frequency of result writes
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restartfrequency = 0_pInt, & ! frequency of restart writes
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logscale = 0_pInt ! linear/logaritmic time inc flag
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logical :: followFormerTrajectory = .true., & ! follow trajectory of former loadcase
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velGradApplied = .false. ! decide wether velocity gradient or fdot is given
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logical, dimension(3,3) :: maskDeformation = .false., & ! mask of deformation boundary conditions
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maskStress = .false. ! mask of stress boundary conditions
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logical, dimension(9) :: maskStressVector = .false. ! linear mask of boundary conditions
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end type
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type(bc_type), allocatable, dimension(:) :: bc
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type(bc_type) :: bc_default
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character(len=6) :: loadcase_string
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! variables storing information from geom file
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@ -95,6 +96,7 @@ program DAMASK_spectral
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integer(pInt) :: Npoints,& ! number of Fourier points
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homog ! homogenization scheme used
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integer(pInt), dimension(3) :: res = 1_pInt ! resolution (number of Fourier points) in each direction
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integer(pInt) :: res1_red
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! stress, stiffness and compliance average etc.
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real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av_lab, &
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@ -109,7 +111,7 @@ program DAMASK_spectral
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integer(pInt) :: size_reduced = 0.0_pReal ! number of stress BCs
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! pointwise data
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real(pReal), dimension(:,:,:,:,:), allocatable :: workfft, defgrad, defgradold
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real(pReal), dimension(:,:,:,:,:), allocatable :: defgrad, defgradold
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real(pReal), dimension(:,:,:,:), allocatable :: coordinates
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real(pReal), dimension(:,:,:), allocatable :: temperature
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@ -118,8 +120,14 @@ program DAMASK_spectral
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real(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat ! gamma operator (field) for spectral method
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real(pReal), dimension(:,:,:,:), allocatable :: xi ! wave vector field for divergence and for gamma operator
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integer(pInt), dimension(3) :: k_s
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integer*8, dimension(3) :: fftw_plan ! plans for fftw (forward and backward)
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type(C_PTR) :: data_fftw, fftw_stress, fftw_fluctuation
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real(pReal), dimension(:,:,:,:,:), pointer :: data_real
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complex(pReal), dimension(:,:,:,:,:), pointer :: data_complex
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!debugging (proof of correct transformation)
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type(C_PTR) :: fftw_debug, fftw_debug_forward, fftw_debug_backward
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real(pReal), dimension(:,:,:), pointer :: fftw_debug_real
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complex(pReal), dimension(:,:,:), pointer :: fftw_debug_complex
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! variables for regriding
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real(pReal), dimension(:,:,:,:) ,allocatable :: deformed_small
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real(pReal), dimension(:,:) ,allocatable :: deformed_large
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@ -131,42 +139,36 @@ program DAMASK_spectral
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real(pReal) :: time = 0.0_pReal, time0 = 0.0_pReal, timeinc ! elapsed time, begin of interval, time interval
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real(pReal) :: guessmode, err_div, err_stress, err_stress_tol, p_hat_avg
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complex(pReal) :: err_div_avg_complex
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complex(pReal), dimension(3) :: divergence_complex
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complex(pReal), parameter :: img = cmplx(0.0_pReal,1.0_pReal)
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real(pReal), dimension(3,3), parameter :: ones = 1.0_pReal, zeroes = 0.0_pReal
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complex(pReal), dimension(3) :: temp3_Complex
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complex(pReal), dimension(3,3) :: temp33_Complex
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real(pReal), dimension(3,3) :: temp33_Real
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real(pReal), dimension(3,3) :: temp33_Real
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integer(pInt) :: i, j, k, l, m, n, p, errorID
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integer(pInt) :: N_Loadcases, loadcase, step, iter, ielem, CPFEM_mode, &
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ierr, notConvergedCounter = 0_pInt, totalStepsCounter = 0_pInt
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logical :: errmatinv, regrid = .false.
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integer(pInt) :: N_Loadcases, loadcase, inc, iter, ielem, CPFEM_mode, &
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ierr, notConvergedCounter = 0_pInt, totalIncsCounter = 0_pInt
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logical :: errmatinv
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real(pReal) :: defgradDet, defgradDetMax, defgradDetMin
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real(pReal) :: correctionFactor
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integer(pInt), dimension(3) :: cutting_freq
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! --- debugging variables
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real(pReal), dimension(:,:,:,:), allocatable :: divergence
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type(C_PTR) :: divergence
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real(pReal), dimension(:,:,:,:), pointer :: divergence_real
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complex(pReal), dimension(:,:,:,:), pointer :: divergence_complex
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real(pReal) :: p_real_avg, err_div_max, err_real_div_avg, err_real_div_max
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logical :: debugGeneral, debugDivergence, debugRestart
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logical :: debugGeneral, debugDivergence, debugRestart, debugFFTW
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type(C_PTR) :: fftw_divergence ! plan for fftw backward transform of divergence
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integer(pInt) :: row, column
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! --- initialize default value for loadcase
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bc_default%steps = 0_pInt; bc_default%timeIncrement = 0.0_pReal
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bc_default%temperature = 300.0_pReal; bc_default%logscale = 0_pInt
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bc_default%outputfrequency = 1_pInt; bc_default%restartfrequency = 0_pInt
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bc_default%deformation = zeroes; bc_default%stress = zeroes
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bc_default%maskDeformation = .false.; bc_default%maskStress = .false.
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bc_default%velGradApplied = .false.; bc_default%maskStressVector = .false.
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bc_default%followFormerTrajectory = .true.
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bc_default%rotation = math_I3 ! assume no rotation
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! --- initializing model size independed parameters
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!$ call omp_set_num_threads(DAMASK_NumThreadsInt) ! set number of threads for parallel execution set by DAMASK_NUM_THREADS
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call DAMASK_interface_init()
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print '(a)', ''
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print '(a,a)', ' <<<+- DAMASK_spectral init -+>>>'
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print '(a,a)', ' $Id$'
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print '(a)', ' <<<+- DAMASK_spectral init -+>>>'
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print '(a)', ' $Id$'
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print '(a)', ''
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print '(a,a)', ' Working Directory: ',trim(getSolverWorkingDirectoryName())
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print '(a,a)', ' Solver Job Name: ',trim(getSolverJobName())
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@ -182,13 +184,13 @@ program DAMASK_spectral
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positions = IO_stringPos(line,maxNchunksLoadcase)
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do i = 1_pInt, maxNchunksLoadcase, 1_pInt ! reading compulsory parameters for loadcase
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select case (IO_lc(IO_stringValue(line,positions,i)))
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case('l', 'velocitygrad', 'velgrad','velocitygradient')
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case('l','velocitygrad','velgrad','velocitygradient')
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N_l = N_l + 1_pInt
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case('fdot')
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N_Fdot = N_Fdot + 1_pInt
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case('t', 'time', 'delta')
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case('t','time','delta')
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N_t = N_t + 1_pInt
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case('n', 'incs', 'increments', 'steps', 'logincs', 'logsteps')
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case('n','incs','increments','steps','logincs','logsteps')
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N_n = N_n + 1_pInt
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end select
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enddo ! count all identifiers to allocate memory and do sanity check
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@ -207,7 +209,6 @@ program DAMASK_spectral
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read(myUnit,'(a1024)',END = 101) line
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if (IO_isBlank(line)) cycle ! skip empty lines
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loadcase = loadcase + 1_pInt
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bc(loadcase) = bc_default
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positions = IO_stringPos(line,maxNchunksLoadcase)
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do j = 1_pInt,maxNchunksLoadcase
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select case (IO_lc(IO_stringValue(line,positions,j)))
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@ -224,7 +225,7 @@ program DAMASK_spectral
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enddo
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bc(loadcase)%maskDeformation = transpose(reshape(temp_maskVector,(/3,3/)))
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bc(loadcase)%deformation = math_plain9to33(temp_valueVector)
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case('p', 'pk1', 'piolakirchhoff', 'stress')
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case('p','pk1','piolakirchhoff','stress')
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temp_valueVector = 0.0_pReal
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forall (k = 1_pInt:9_pInt) bc(loadcase)%maskStressVector(k) = IO_stringValue(line,positions,j+k) /= '*'
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do k = 1_pInt,9_pInt
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@ -233,13 +234,13 @@ program DAMASK_spectral
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bc(loadcase)%maskStress = transpose(reshape(bc(loadcase)%maskStressVector,(/3,3/)))
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bc(loadcase)%stress = math_plain9to33(temp_valueVector)
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case('t','time','delta') ! increment time
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bc(loadcase)%timeIncrement = IO_floatValue(line,positions,j+1_pInt)
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bc(loadcase)%time = IO_floatValue(line,positions,j+1_pInt)
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case('temp','temperature') ! starting temperature
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bc(loadcase)%temperature = IO_floatValue(line,positions,j+1_pInt)
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case('n','incs','increments','steps') ! number of increments
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bc(loadcase)%steps = IO_intValue(line,positions,j+1_pInt)
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bc(loadcase)%incs = IO_intValue(line,positions,j+1_pInt)
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case('logincs','logincrements','logsteps') ! number of increments (switch to log time scaling)
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bc(loadcase)%steps = IO_intValue(line,positions,j+1_pInt)
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bc(loadcase)%incs = IO_intValue(line,positions,j+1_pInt)
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bc(loadcase)%logscale = 1_pInt
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case('f','freq','frequency','outputfreq') ! frequency of result writings
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bc(loadcase)%outputfrequency = IO_intValue(line,positions,j+1_pInt)
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@ -319,12 +320,13 @@ program DAMASK_spectral
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enddo
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close(myUnit)
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if (.not.(gotDimension .and. gotHomogenization .and. gotResolution)) call IO_error(error_ID = 45_pInt)
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if(mod(res(1),2_pInt)/=0_pInt .or.&
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mod(res(2),2_pInt)/=0_pInt .or.&
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(mod(res(3),2_pInt)/=0_pInt .and. res(3)/= 1_pInt)) call IO_error(error_ID = 103_pInt)
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res1_red = res(1)/2_pInt + 1_pInt ! size of complex array in first dimension (c2r, r2c)
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Npoints = res(1)*res(2)*res(3)
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wgt = 1.0_pReal/real(Npoints, pReal)
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! --- initialization of CPFEM_general (= constitutive law)
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call CPFEM_initAll(bc(1)%temperature,1_pInt,1_pInt)
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@ -333,6 +335,7 @@ program DAMASK_spectral
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debugGeneral = iand(debug_spectral,debug_spectralGeneral) > 0_pInt
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debugDivergence = iand(debug_spectral,debug_spectralDivergence) > 0_pInt
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debugRestart = iand(debug_spectral,debug_spectralRestart) > 0_pInt
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debugFFTW = iand(debug_spectral,debug_spectralFFTW) > 0_pInt
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! --- output of geometry
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print '(a)', ''
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@ -350,7 +353,7 @@ program DAMASK_spectral
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print '(a,a)', 'loadcase file: ',trim(getLoadcaseName())
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if (bc(1)%followFormerTrajectory) then
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call IO_warning(warning_ID = 33_pInt) ! cannot guess along trajectory for first step of first loadcase
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call IO_warning(warning_ID = 33_pInt) ! cannot guess along trajectory for first inc of first loadcase
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bc(1)%followFormerTrajectory = .false.
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endif
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@ -381,8 +384,8 @@ program DAMASK_spectral
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if (any(bc(loadcase)%rotation /= math_I3)) &
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print '(a,3(3(f12.6,x)/)$)','rotation of loadframe:',math_transpose3x3(bc(loadcase)%rotation)
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print '(a,f12.6)','temperature:',bc(loadcase)%temperature
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print '(a,f12.6)','time: ',bc(loadcase)%timeIncrement
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print '(a,i5)','steps: ',bc(loadcase)%steps
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print '(a,f12.6)','time: ',bc(loadcase)%time
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print '(a,i5)' ,'increments: ',bc(loadcase)%incs
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print '(a,i5)','output frequency: ',bc(loadcase)%outputfrequency
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print '(a,i5)','restart frequency: ',bc(loadcase)%restartfrequency
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@ -395,21 +398,23 @@ program DAMASK_spectral
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> reshape(spread(rotation_tol,1,9),(/3,3/)))&
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.or. abs(math_det3x3(bc(loadcase)%rotation)) > 1.0_pReal + rotation_tol) &
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errorID = 46_pInt ! given rotation matrix contains strain
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if (bc(loadcase)%timeIncrement < 0.0_pReal) errorID = 34_pInt ! negative time increment
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if (bc(loadcase)%steps < 1_pInt) errorID = 35_pInt ! non-positive increment count
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if (bc(loadcase)%time < 0.0_pReal) errorID = 34_pInt ! negative time increment
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if (bc(loadcase)%incs < 1_pInt) errorID = 35_pInt ! non-positive incs count
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if (bc(loadcase)%outputfrequency < 1_pInt) errorID = 36_pInt ! non-positive result frequency
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if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string)
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enddo
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! Initialization of fftw (see manual on fftw.org for more details)
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if (pReal /= C_DOUBLE .or. pInt /= C_INT) call IO_error(error_ID=102)
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#ifdef _OPENMP
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if(DAMASK_NumThreadsInt > 0_pInt) then
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call dfftw_init_threads(ierr)
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ierr = fftw_init_threads()
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if (ierr == 0_pInt) call IO_error(error_ID = 104_pInt)
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call dfftw_plan_with_nthreads(DAMASK_NumThreadsInt)
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endif
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call fftw_plan_with_nthreads(DAMASK_NumThreadsInt)
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endif
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#endif
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call dfftw_set_timelimit(fftw_timelimit)
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call fftw_set_timelimit(fftw_timelimit)
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!*************************************************************
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! Loop over loadcases defined in the loadcase file
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do loadcase = 1_pInt, N_Loadcases
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@ -418,83 +423,92 @@ program DAMASK_spectral
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if (bc(loadcase)%followFormerTrajectory) then ! continue to guess along former trajectory where applicable
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guessmode = 1.0_pReal
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else
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guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first step
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guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first inc
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endif
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mask_defgrad = merge(ones,zeroes,bc(loadcase)%maskDeformation)
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mask_stress = merge(ones,zeroes,bc(loadcase)%maskStress)
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mask_defgrad = merge(ones,zeroes,bc(loadcase)%maskDeformation)
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mask_stress = merge(ones,zeroes,bc(loadcase)%maskStress)
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size_reduced = count(bc(loadcase)%maskStressVector)
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allocate (c_reduced(size_reduced,size_reduced)); c_reduced = 0.0_pReal
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allocate (s_reduced(size_reduced,size_reduced)); s_reduced = 0.0_pReal
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timeinc = bc(loadcase)%timeIncrement/bc(loadcase)%steps ! only valid for given linear time scale. will be overwritten later in case logarithmic scale is used
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timeinc = bc(loadcase)%time/bc(loadcase)%incs ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used
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fDot = bc(loadcase)%deformation ! only valid for given fDot. will be overwritten later in case L is given
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!*************************************************************
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! loop oper steps defined in input file for current loadcase
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do step = 1_pInt, bc(loadcase)%steps
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! loop oper incs defined in input file for current loadcase
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do inc = 1_pInt, bc(loadcase)%incs
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!*************************************************************
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! forwarding time
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if (bc(loadcase)%logscale == 1_pInt) then ! logarithmic scale
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if (loadcase == 1_pInt) then ! 1st loadcase of logarithmic scale
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if (step == 1_pInt) then ! 1st step of 1st loadcase of logarithmic scale
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timeinc = bc(1)%timeIncrement*(2.0_pReal**real( 1_pInt-bc(1)%steps ,pReal)) ! assume 1st step is equal to 2nd
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else ! not-1st step of 1st loadcase of logarithmic scale
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timeinc = bc(1)%timeIncrement*(2.0_pReal**real(step-1_pInt-bc(1)%steps ,pReal))
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if (bc(loadcase)%logscale == 1_pInt) then ! loglinear scale
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if (loadcase == 1_pInt) then ! 1st loadcase of loglinear scale
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if (inc == 1_pInt) then ! 1st inc of 1st loadcase of loglinear scale
|
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timeinc = bc(1)%time*(2.0_pReal**real( 1_pInt-bc(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd
|
||||
else ! not-1st inc of 1st loadcase of loglinear scale
|
||||
timeinc = bc(1)%time*(2.0_pReal**real(inc-1_pInt-bc(1)%incs ,pReal))
|
||||
endif
|
||||
else ! not-1st loadcase of logarithmic scale
|
||||
timeinc = time0 *( (1.0_pReal + bc(loadcase)%timeIncrement/time0 )**real( step/bc(loadcase)%steps ,pReal) &
|
||||
-(1.0_pReal + bc(loadcase)%timeIncrement/time0 )**real( (step-1_pInt)/bc(loadcase)%steps ,pReal) )
|
||||
timeinc = time0 *( (1.0_pReal + bc(loadcase)%time/time0 )**real( inc/bc(loadcase)%incs ,pReal) &
|
||||
-(1.0_pReal + bc(loadcase)%time/time0 )**real( (inc-1_pInt)/bc(loadcase)%incs ,pReal) )
|
||||
endif
|
||||
endif
|
||||
time = time + timeinc
|
||||
totalStepsCounter = totalStepsCounter + 1_pInt
|
||||
totalIncsCounter = totalIncsCounter + 1_pInt
|
||||
|
||||
!*************************************************************
|
||||
! Initialization Start
|
||||
!*************************************************************
|
||||
|
||||
if(totalStepsCounter == restartReadStep) then ! Initialize values
|
||||
if (regrid .eqv. .true. ) then ! 'DeInitialize' the values changing in case of regridding
|
||||
regrid = .false.
|
||||
|
||||
call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2))
|
||||
if(debugDivergence) call dfftw_destroy_plan(fftw_plan(3))
|
||||
deallocate (defgrad)
|
||||
deallocate (defgradold)
|
||||
deallocate (coordinates)
|
||||
deallocate (temperature)
|
||||
deallocate (xi)
|
||||
deallocate (workfft)
|
||||
!ToDo: here we have to create the new geometry and assign the values from the previous step
|
||||
if(totalIncsCounter == restartReadInc) then ! Initialize values
|
||||
guessmode = 0.0_pReal ! no old values
|
||||
allocate (defgrad ( res(1), res(2),res(3),3,3)); defgrad = 0.0_pReal
|
||||
allocate (defgradold ( res(1), res(2),res(3),3,3)); defgradold = 0.0_pReal
|
||||
allocate (coordinates(3,res(1), res(2),res(3))); coordinates = 0.0_pReal
|
||||
allocate (temperature( res(1), res(2),res(3))); temperature = bc(1)%temperature ! start out isothermally
|
||||
allocate (xi (3,res1_red,res(2),res(3))); xi = 0.0_pReal
|
||||
data_fftw = fftw_alloc_complex(int(res1_red*res(2)*res(3)*9_pInt,C_SIZE_T)) !C_SIZE_T is of type integer(8)
|
||||
call c_f_pointer(data_fftw, data_real, [ res(1)+2_pInt,res(2),res(3),3,3])
|
||||
call c_f_pointer(data_fftw, data_complex, [ res1_red, res(2),res(3),3,3])
|
||||
|
||||
if (debugDivergence) then
|
||||
divergence = fftw_alloc_complex(int(res1_red*res(2)*res(3)*3_pInt,C_SIZE_T)) !C_SIZE_T is of type integer(8)
|
||||
call c_f_pointer(divergence, divergence_real, [ res(1)+2_pInt,res(2),res(3),3])
|
||||
call c_f_pointer(divergence, divergence_complex, [ res1_red, res(2),res(3),3])
|
||||
endif
|
||||
if (debugFFTW) then
|
||||
fftw_debug = fftw_alloc_complex(int(res1_red*res(2)*res(3),C_SIZE_T)) !C_SIZE_T is of type integer(8)
|
||||
call c_f_pointer(fftw_debug, fftw_debug_real, [ res(1)+2_pInt,res(2),res(3)])
|
||||
call c_f_pointer(fftw_debug, fftw_debug_complex, [ res1_red, res(2),res(3)])
|
||||
endif
|
||||
|
||||
guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first step
|
||||
allocate (defgrad ( res(1),res(2),res(3),3,3)); defgrad = 0.0_pReal
|
||||
allocate (defgradold ( res(1),res(2),res(3),3,3)); defgradold = 0.0_pReal
|
||||
allocate (coordinates(3,res(1),res(2),res(3))); coordinates = 0.0_pReal
|
||||
allocate (temperature( res(1),res(2),res(3))); temperature = bc(1)%temperature ! start out isothermally
|
||||
allocate (xi (3,res(1)/2+1,res(2),res(3))); xi =0.0_pReal
|
||||
allocate (workfft(res(1)+2,res(2),res(3),3,3)); workfft = 0.0_pReal
|
||||
if (debugDivergence) allocate (divergence(res(1)+2,res(2),res(3),3)); divergence = 0.0_pReal
|
||||
|
||||
wgt = 1.0_pReal/real(Npoints, pReal)
|
||||
|
||||
call dfftw_plan_many_dft_r2c(fftw_plan(1),3,(/res(1),res(2),res(3)/),9,&
|
||||
workfft,(/res(1) +2_pInt,res(2),res(3)/),1,(res(1) +2_pInt)*res(2)*res(3),&
|
||||
workfft,(/res(1)/2_pInt+1_pInt,res(2),res(3)/),1,(res(1)/2_pInt+1_pInt)*res(2)*res(3),fftw_planner_flag)
|
||||
call dfftw_plan_many_dft_c2r(fftw_plan(2),3,(/res(1),res(2),res(3)/),9,&
|
||||
workfft,(/res(1)/2_pInt+1_pInt,res(2),res(3)/),1,(res(1)/2_pInt+1_pInt)*res(2)*res(3),&
|
||||
workfft,(/res(1) +2_pInt,res(2),res(3)/),1,(res(1) +2_pInt)*res(2)*res(3),fftw_planner_flag)
|
||||
fftw_stress = fftw_plan_many_dft_r2c(3,(/res(3),res(2) ,res(1)/),9,& ! dimensions , length in each dimension in reversed order
|
||||
data_real,(/res(3),res(2) ,res(1)+2_pInt/),& ! input data , physical length in each dimension in reversed order
|
||||
1, res(3)*res(2)*(res(1)+2_pInt),& ! striding , product of physical lenght in the 3 dimensions
|
||||
data_complex,(/res(3),res(2) ,res1_red/),&
|
||||
1, res(3)*res(2)* res1_red,fftw_planner_flag)
|
||||
|
||||
fftw_fluctuation = fftw_plan_many_dft_c2r(3,(/res(3),res(2) ,res(1)/),9,&
|
||||
data_complex,(/res(3),res(2) ,res1_red/),&
|
||||
1, res(3)*res(2)* res1_red,&
|
||||
data_real,(/res(3),res(2) ,res(1)+2_pInt/),&
|
||||
1, res(3)*res(2)*(res(1)+2_pInt),fftw_planner_flag)
|
||||
if (debugDivergence) &
|
||||
call dfftw_plan_many_dft_c2r(fftw_plan(3),3,(/res(1),res(2),res(3)/),3,&
|
||||
divergence,(/res(1)/2_pInt+1_pInt,res(2),res(3)/),1,(res(1)/2_pInt+1_pInt)*res(2)*res(3),&
|
||||
divergence,(/res(1) +2_pInt,res(2),res(3)/),1,(res(1) +2_pInt)*res(2)*res(3),fftw_planner_flag)
|
||||
fftw_divergence = fftw_plan_many_dft_c2r(3,(/res(3),res(2) ,res(1)/),3,&
|
||||
divergence_complex,(/res(3),res(2) ,res1_red/),&
|
||||
1, res(3)*res(2)* res1_red,&
|
||||
divergence_real,(/res(3),res(2) ,res(1)+2_pInt/),&
|
||||
1, res(3)*res(2)*(res(1)+2_pInt),fftw_planner_flag)
|
||||
|
||||
if (debugFFTW) fftw_debug_forward = fftw_plan_dft_r2c_3d(res(3),res(2),res(1),fftw_debug_real,fftw_debug_complex,fftw_planner_flag) !reversed order
|
||||
if (debugFFTW) fftw_debug_backward= fftw_plan_dft_c2r_3d(res(3),res(2),res(1),fftw_debug_complex,fftw_debug_real,fftw_planner_flag) !reversed order
|
||||
|
||||
if (debugGeneral) then
|
||||
write (6,*) 'FFTW initialized'
|
||||
endif
|
||||
|
||||
if (restartReadStep==1_pInt) then ! not restarting, no deformation at the beginning
|
||||
if (restartReadInc==1_pInt) then ! not restarting, no deformation at the beginning
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
defgrad(i,j,k,1:3,1:3) = math_I3
|
||||
defgradold(i,j,k,1:3,1:3) = math_I3
|
||||
|
|
@ -533,7 +547,7 @@ program DAMASK_spectral
|
|||
do j = 1_pInt, res(2)
|
||||
k_s(2) = j - 1_pInt
|
||||
if(j > res(2)/2_pInt + 1_pInt) k_s(2) = k_s(2) - res(2)
|
||||
do i = 1, res(1)/2_pInt + 1_pInt
|
||||
do i = 1, res1_red
|
||||
k_s(1) = i - 1_pInt
|
||||
xi(3,i,j,k) = 0.0_pReal ! 2D case
|
||||
if(res(3) > 1_pInt) xi(3,i,j,k) = real(k_s(3), pReal)/geomdimension(3) ! 3D case
|
||||
|
|
@ -543,17 +557,17 @@ program DAMASK_spectral
|
|||
|
||||
!remove the given highest frequencies for calculation of the gamma operator
|
||||
cutting_freq = (/0_pInt,0_pInt,0_pInt/) ! for 0,0,0, just the highest freq. is removed
|
||||
do k = 1_pInt ,res(3); do j = 1_pInt ,res(2); do i = 1_pInt,res(1)/2_pInt + 1_pInt
|
||||
do k = 1_pInt ,res(3); do j = 1_pInt ,res(2); do i = 1_pInt, res1_red
|
||||
if((k .gt. res(3)/2_pInt - cutting_freq(3)).and.(k .le. res(3)/2_pInt + 1_pInt + cutting_freq(3))) xi(3,i,j,k)= 0.0_pReal
|
||||
if((j .gt. res(2)/2_pInt - cutting_freq(2)).and.(j .le. res(2)/2_pInt + 1_pInt + cutting_freq(2))) xi(2,i,j,k)= 0.0_pReal
|
||||
if((i .gt. res(1)/2_pInt - cutting_freq(1)).and.(i .le. res(2)/2_pInt + 1_pInt + cutting_freq(1))) xi(1,i,j,k)= 0.0_pReal
|
||||
if((i .gt. res(1)/2_pInt - cutting_freq(1)).and.(i .le. res(1)/2_pInt + 1_pInt + cutting_freq(1))) xi(1,i,j,k)= 0.0_pReal
|
||||
enddo; enddo; enddo
|
||||
|
||||
if(memory_efficient) then ! allocate just single fourth order tensor
|
||||
allocate (gamma_hat(1,1,1,3,3,3,3)); gamma_hat = 0.0_pReal
|
||||
else ! precalculation of gamma_hat field
|
||||
allocate (gamma_hat(res(1)/2_pInt + 1_pInt ,res(2),res(3),3,3,3,3)); gamma_hat = 0.0_pReal
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)/2_pInt + 1_pInt
|
||||
allocate (gamma_hat(res1_red ,res(2),res(3),3,3,3,3)); gamma_hat = 0.0_pReal
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red
|
||||
if (any(xi(1:3,i,j,k) /= 0.0_pReal)) then
|
||||
do l = 1_pInt ,3_pInt; do m = 1_pInt,3_pInt
|
||||
xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k)
|
||||
|
|
@ -592,12 +606,13 @@ program DAMASK_spectral
|
|||
write(538), 'materialpoint_sizeResults', materialpoint_sizeResults
|
||||
write(538), 'loadcases', N_Loadcases
|
||||
write(538), 'frequencies', bc(1:N_Loadcases)%outputfrequency ! one entry per loadcase
|
||||
write(538), 'times', bc(1:N_Loadcases)%timeIncrement ! one entry per loadcase
|
||||
write(538), 'logscales', bc(1:N_Loadcases)%logscale ! one entry per loadcase (0: linear, 1: log)
|
||||
bc(1)%steps= bc(1)%steps + 1_pInt
|
||||
write(538), 'increments', bc(1:N_Loadcases)%steps ! one entry per loadcase
|
||||
bc(1)%steps= bc(1)%steps - 1_pInt
|
||||
write(538), 'startingIncrement', restartReadStep -1_pInt ! start with writing out the previous step
|
||||
write(538), 'times', bc(1:N_Loadcases)%time ! one entry per loadcase
|
||||
write(538), 'logscales', bc(1:N_Loadcases)%logscale
|
||||
bc(1)%incs = bc(1)%incs + 1_pInt
|
||||
write(538), 'increments', bc(1:N_Loadcases)%incs ! one entry per loadcase
|
||||
bc(1)%incs = bc(1)%incs - 1_pInt
|
||||
write(538), 'startingIncrement', restartReadInc -1_pInt ! start with writing out the previous inc
|
||||
|
||||
write(538), 'eoh' ! end of header
|
||||
write(538), materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! initial (non-deformed) results
|
||||
!$OMP END CRITICAL (write2out)
|
||||
|
|
@ -606,9 +621,9 @@ program DAMASK_spectral
|
|||
! Initialization End
|
||||
!*************************************************************
|
||||
|
||||
if(totalStepsCounter >= restartReadStep) then ! Do calculations (otherwise just forwarding)
|
||||
if(totalIncsCounter >= restartReadInc) then ! Do calculations (otherwise just forwarding)
|
||||
if(bc(loadcase)%restartFrequency>0_pInt) &
|
||||
restartWrite = ( mod(step - 1_pInt,bc(loadcase)%restartFrequency)==0_pInt) ! at frequency of writing restart information
|
||||
restartWrite = ( mod(inc - 1_pInt,bc(loadcase)%restartFrequency)==0_pInt) ! at frequency of writing restart information
|
||||
! setting restart parameter for FEsolving (first call to CPFEM_general will write ToDo: true?)
|
||||
if (bc(loadcase)%velGradApplied) & ! calculate fDot from given L and current F
|
||||
fDot = math_mul33x33(bc(loadcase)%deformation, defgradAim)
|
||||
|
|
@ -650,7 +665,7 @@ program DAMASK_spectral
|
|||
iter = 0_pInt
|
||||
err_div = 2.0_pReal * err_div_tol ! go into loop
|
||||
|
||||
c_prev = math_rotate_forward3x3x3x3(c_current*wgt,bc(loadcase)%rotation) ! calculate stiffness from former step
|
||||
! c_prev = math_rotate_forward3x3x3x3(c_current*wgt,bc(loadcase)%rotation) ToDo: ask Philip ! calculate stiffness from former inc
|
||||
if(size_reduced > 0_pInt) then ! calculate compliance in case stress BC is applied
|
||||
c_prev99 = math_Plain3333to99(c_prev)
|
||||
k = 0_pInt ! build reduced stiffness
|
||||
|
|
@ -681,9 +696,9 @@ program DAMASK_spectral
|
|||
|
||||
|
||||
print '(a)', '#############################################################'
|
||||
print '(A,I5.5,A,es12.6)', 'Increment ', totalStepsCounter, ' Time ',time
|
||||
print '(A,I5.5,A,es12.6)', 'Increment ', totalIncsCounter, ' Time ',time
|
||||
if (restartWrite ) then
|
||||
print '(A)', 'writing converged results of previous step for restart'
|
||||
print '(A)', 'writing converged results of previous inc for restart'
|
||||
if(IO_write_jobBinaryFile(777,'convergedSpectralDefgrad',size(defgrad))) then ! and writing deformation gradient field to file
|
||||
write (777,rec=1) defgrad
|
||||
close (777)
|
||||
|
|
@ -700,7 +715,7 @@ program DAMASK_spectral
|
|||
|
||||
print '(a)', ''
|
||||
print '(a)', '============================================================='
|
||||
print '(5(a,i5.5))', 'Loadcase ',loadcase,' Step ',step,'/',bc(loadcase)%steps,'@Iteration ',iter,'/',itmax
|
||||
print '(5(a,i5.5))', 'Loadcase ',loadcase,' Increment ',inc,'/',bc(loadcase)%incs,'@Iteration ',iter,'/',itmax
|
||||
do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt
|
||||
defgrad_av_lab(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n)) * wgt
|
||||
enddo; enddo
|
||||
|
|
@ -718,9 +733,14 @@ program DAMASK_spectral
|
|||
cstress,dsde, pstress, dPdF)
|
||||
enddo; enddo; enddo
|
||||
|
||||
workfft = 0.0_pReal ! needed because of the padding for FFTW
|
||||
data_real = 0.0_pReal ! needed because of the padding for FFTW
|
||||
c_current = 0.0_pReal
|
||||
ielem = 0_pInt
|
||||
ielem = 0_pInt
|
||||
if (debugFFTW) then
|
||||
row = (mod(totalIncsCounter+iter+7_pInt,9_pInt))/3_pInt + 1_pInt ! go through the elements of the tensors, controlled by totalIncsCounter and iter, starting at 1
|
||||
column = (mod(totalIncsCounter+iter+1_pInt,3_pInt)) + 1_pInt
|
||||
endif
|
||||
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
ielem = ielem + 1_pInt
|
||||
call CPFEM_general(CPFEM_mode,& ! first element in first iteration retains CPFEM_mode 1,
|
||||
|
|
@ -729,41 +749,47 @@ program DAMASK_spectral
|
|||
temperature(i,j,k),timeinc,ielem,1_pInt,&
|
||||
cstress,dsde, pstress,dPdF)
|
||||
CPFEM_mode = 2_pInt
|
||||
|
||||
workfft(i,j,k,1:3,1:3) = pstress ! build up average P-K stress
|
||||
|
||||
data_real(i,j,k,1:3,1:3) = pstress
|
||||
if (debugFFTW) fftw_debug_real(i,j,k) = pstress(row,column) ! choose an arbitrary component
|
||||
c_current = c_current + dPdF
|
||||
enddo; enddo; enddo
|
||||
|
||||
do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt
|
||||
pstress_av_lab(m,n) = sum(workfft(1:res(1),1:res(2),1:res(3),m,n)) * wgt
|
||||
pstress_av_lab(m,n) = sum(data_real(1:res(1),1:res(2),1:res(3),m,n)) * wgt
|
||||
enddo; enddo
|
||||
|
||||
print '(a)', ''
|
||||
print '(a)', '... calculating equilibrium with spectral method ............'
|
||||
|
||||
call dfftw_execute_dft_r2c(fftw_plan(1),workfft,workfft) ! FFT of pstress
|
||||
|
||||
p_hat_avg = sqrt(maxval (math_eigenvalues3x3(math_mul33x33(workfft(1,1,1,1:3,1:3),& ! L_2 norm of average stress (freq 0,0,0) in fourier space,
|
||||
math_transpose3x3(workfft(1,1,1,1:3,1:3)))))) ! ignore imaginary part as it is always zero for real only input
|
||||
call fftw_execute_dft_r2c(fftw_stress,data_real,data_complex) ! FFT of pstress
|
||||
if (debugFFTW) then
|
||||
call fftw_execute_dft_r2c(fftw_debug_forward,fftw_debug_real,fftw_debug_complex)
|
||||
print '(a,i1,x,i1)', 'checking FT results of compontent ', row, column
|
||||
print '(a,2(es10.4,x))', 'max FT relative error ',&
|
||||
maxval( real((fftw_debug_complex(1:res1_red,1:res(2),1:res(3))- data_complex(1:res1_red,1:res(2),1:res(3),row,column))/fftw_debug_real(1:res1_red,1:res(2),1:res(3)))), &
|
||||
maxval(aimag((fftw_debug_complex(1:res1_red,1:res(2),1:res(3))- data_complex(1:res1_red,1:res(2),1:res(3),row,column))/fftw_debug_real(1:res1_red,1:res(2),1:res(3))))
|
||||
fftw_debug_complex = 0.0_pReal
|
||||
endif
|
||||
p_hat_avg = sqrt(maxval (math_eigenvalues3x3(math_mul33x33(real(data_complex(1,1,1,1:3,1:3)),& ! L_2 norm of average stress (freq 0,0,0) in fourier space,
|
||||
math_transpose3x3(real(data_complex(1,1,1,1:3,1:3))))))) ! ignore imaginary part as it is always zero for real only input
|
||||
err_div_avg_complex = 0.0_pReal
|
||||
err_div_max = 0.0_pReal ! only important if debugDivergence == .true.
|
||||
divergence = 0.0_pReal ! - '' -
|
||||
divergence_complex = 0.0_pReal ! - '' -
|
||||
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)/2_pInt+1_pInt
|
||||
divergence_complex = math_mul33x3_complex(workfft(i*2_pInt-1_pInt,j,k,1:3,1:3)& ! calculate divergence out of the real and imaginary part of the stress
|
||||
+ workfft(i*2_pInt ,j,k,1:3,1:3)*img,xi(1:3,i,j,k))
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red
|
||||
temp3_Complex = math_mul33x3_complex(data_complex(i,j,k,1:3,1:3),xi(1:3,i,j,k)) ! calculate divergence without factor of 2*pi*img
|
||||
if(debugDivergence) then ! need divergence NOT squared
|
||||
divergence(i*2_pInt-1_pInt,j,k,1:3) = -aimag(divergence_complex) ! real part at i*2-1, imaginary part at i*2, multiply by i
|
||||
divergence(i*2_pInt ,j,k,1:3) = real(divergence_complex) ! ==> switch order and change sign of img part
|
||||
divergence_complex(i,j,k,1:3) = temp3_Complex *img !ToDo negativ img?
|
||||
endif
|
||||
divergence_complex = divergence_complex**2.0_pReal ! all criteria need divergence squared
|
||||
if(i==1_pInt .or. i == res(1)/2_pInt + 1_pInt) then ! We are on one of the two slides without conjg. complex counterpart
|
||||
err_div_avg_complex = err_div_avg_complex + sum(divergence_complex) ! RMS of L_2 norm of div(stress) in fourier space (Suquet small strain)
|
||||
temp3_Complex = temp3_Complex**2.0_pReal ! all criteria need divergence squared
|
||||
if(i==1_pInt .or. i == res1_red) then ! We are on one of the two slides without conjg. complex counterpart
|
||||
err_div_avg_complex = err_div_avg_complex + sum(temp3_Complex) ! RMS of L_2 norm of div(stress) in fourier space (Suquet small strain)
|
||||
else ! Has somewhere a conj. complex counterpart. Therefore count it twice.
|
||||
err_div_avg_complex = err_div_avg_complex +2.0*real(sum(divergence_complex)) ! Ignore img part (conjg. complex sum will end up 0). This and the different order
|
||||
err_div_avg_complex = err_div_avg_complex +2.0*real(sum(temp3_Complex) ) ! Ignore img part (conjg. complex sum will end up 0). This and the different order
|
||||
endif ! compared to c2c transform results in slight numerical deviations.
|
||||
if(debugDivergence) then
|
||||
err_div_max = max(err_div_max,abs(sqrt(sum(divergence_complex)))) ! maximum of L two norm of div(stress) in fourier space (Suquet large strain)
|
||||
err_div_max = max(err_div_max,abs(sqrt(sum(temp3_Complex)))) ! maximum of L two norm of div(stress) in fourier space (Suquet large strain)
|
||||
endif
|
||||
enddo; enddo; enddo
|
||||
|
||||
|
|
@ -773,13 +799,13 @@ program DAMASK_spectral
|
|||
|
||||
! calculate additional divergence criteria and report -------------
|
||||
if(debugDivergence) then
|
||||
call dfftw_execute_dft_c2r(fftw_plan(3),divergence,divergence)
|
||||
divergence = divergence *pi*2.0_pReal* wgt !pointwise factor 2*pi from differentation and weighting from FT
|
||||
call fftw_execute_dft_c2r(fftw_divergence,divergence_complex,divergence_real)
|
||||
divergence_real = divergence_real *pi*2.0_pReal* wgt !pointwise factor 2*pi from differentation and weighting from FT
|
||||
err_real_div_avg = 0.0_pReal
|
||||
err_real_div_max = 0.0_pReal
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
err_real_div_avg = err_real_div_avg + sum(divergence(i,j,k,1:3)**2.0_pReal) ! avg of L_2 norm of div(stress) in real space
|
||||
err_real_div_max = max(err_real_div_max, sqrt(sum(divergence(i,j,k,1:3)**2.0_pReal))) ! maximum of L two norm of div(stress) in real space
|
||||
err_real_div_avg = err_real_div_avg + sum(divergence_real(i,j,k,1:3)**2.0_pReal) ! avg of L_2 norm of div(stress) in real space
|
||||
err_real_div_max = max(err_real_div_max, sqrt(sum(divergence_real(i,j,k,1:3)**2.0_pReal))) ! maximum of L two norm of div(stress) in real space
|
||||
enddo; enddo; enddo
|
||||
p_real_avg = sqrt(maxval (math_eigenvalues3x3(math_mul33x33(pstress_av_lab,& ! L_2 norm of average stress in real space,
|
||||
math_transpose3x3(pstress_av_lab)))))
|
||||
|
|
@ -795,7 +821,7 @@ program DAMASK_spectral
|
|||
endif
|
||||
! --------------------------
|
||||
if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2) ;do i = 1_pInt, res(1)/2_pInt+1_pInt
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2) ;do i = 1_pInt, res1_red
|
||||
if (any(xi(1:3,i,j,k) /= 0.0_pReal)) then
|
||||
do l = 1_pInt,3_pInt; do m = 1_pInt,3_pInt
|
||||
xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k)
|
||||
|
|
@ -810,29 +836,33 @@ program DAMASK_spectral
|
|||
(xiDyad(m,p) +xiDyad(p,m))
|
||||
enddo; enddo; enddo; enddo
|
||||
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
|
||||
temp33_Complex(m,n) = sum(gamma_hat(1,1,1,m,n,1:3,1:3) *(workfft(i*2_pInt-1_pInt,j,k,1:3,1:3)&
|
||||
+workfft(i*2_pInt ,j,k,1:3,1:3)*img))
|
||||
temp33_Complex(m,n) = sum(gamma_hat(1,1,1, m,n, 1:3,1:3) * data_complex(i,j,k,1:3,1:3))
|
||||
enddo; enddo
|
||||
workfft(i*2_pInt-1_pInt,j,k,1:3,1:3) = real (temp33_Complex)
|
||||
workfft(i*2_pInt ,j,k,1:3,1:3) = aimag(temp33_Complex)
|
||||
data_complex(i,j,k,1:3,1:3) = temp33_Complex
|
||||
if (debugFFTW) fftw_debug_complex(i,j,k) = temp33_Complex(row,column)
|
||||
enddo; enddo; enddo
|
||||
else ! use precalculated gamma-operator
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)/2_pInt+1_pInt
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red
|
||||
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
|
||||
temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n,1:3,1:3) *(workfft(i*2_pInt-1_pInt,j,k,1:3,1:3)&
|
||||
+ workfft(i*2_pInt ,j,k,1:3,1:3)*img))
|
||||
temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n, 1:3,1:3) * data_complex(i,j,k,1:3,1:3))
|
||||
enddo; enddo
|
||||
workfft(i*2_pInt-1_pInt,j,k,1:3,1:3) = real (temp33_Complex)
|
||||
workfft(i*2_pInt ,j,k,1:3,1:3) = aimag(temp33_Complex)
|
||||
data_complex(i,j,k,1:3,1:3) = temp33_Complex
|
||||
if (debugFFTW) fftw_debug_complex(i,j,k) = temp33_Complex(row,column)
|
||||
enddo; enddo; enddo
|
||||
endif
|
||||
|
||||
workfft(1,1,1,1:3,1:3) = defgrad_av_lab - math_I3 ! assign zero frequency (real part) with average displacement gradient
|
||||
workfft(2,1,1,1:3,1:3) = 0.0_pReal ! zero frequency (imaginary part)
|
||||
data_complex(1,1,1,1:3,1:3) = defgrad_av_lab - math_I3 ! assign zero frequency (real part) with average displacement gradient
|
||||
if (debugFFTW) fftw_debug_complex(1,1,1) = data_complex(1,1,1,row,column)
|
||||
|
||||
call dfftw_execute_dft_c2r(fftw_plan(2),workfft,workfft) ! back transform of fluct deformation gradient
|
||||
call fftw_execute_dft_c2r(fftw_fluctuation,data_complex,data_real) ! back transform of fluct deformation gradient
|
||||
if (debugFFTW) then
|
||||
print '(a,i1,x,i1)', 'checking iFT results of compontent ', row, column
|
||||
call fftw_execute_dft_c2r(fftw_debug_backward,fftw_debug_complex,fftw_debug_real)
|
||||
print '(a,es10.4)', 'max iFT relative error ',&
|
||||
maxval((fftw_debug_real(1:res(1),1:res(2),1:res(3))- data_real(1:res(1),1:res(2),1:res(3),row,column))/fftw_debug_real(1:res(1),1:res(2),1:res(3)))
|
||||
endif
|
||||
|
||||
defgrad = defgrad + workfft(1:res(1),1:res(2),1:res(3),1:3,1:3)*wgt ! F(x)^(n+1) = F(x)^(n) + correction; *wgt: correcting for missing normalization
|
||||
defgrad = defgrad + data_real(1:res(1),1:res(2),1:res(3),1:3,1:3)*wgt ! F(x)^(n+1) = F(x)^(n) + correction; *wgt: correcting for missing normalization
|
||||
|
||||
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
|
||||
defgrad_av_lab(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n))*wgt ! ToDo: check whether this needs recalculation or is equivalent to former defgrad_av
|
||||
|
|
@ -885,12 +915,12 @@ program DAMASK_spectral
|
|||
print '(a)', ''
|
||||
print '(a)', '============================================================='
|
||||
if(err_div > err_div_tol .or. err_stress > err_stress_tol) then
|
||||
print '(A,I5.5,A)', 'increment ', totalStepsCounter, ' NOT converged'
|
||||
print '(A,I5.5,A)', 'increment ', totalIncsCounter, ' NOT converged'
|
||||
notConvergedCounter = notConvergedCounter + 1_pInt
|
||||
else
|
||||
print '(A,I5.5,A)', 'increment ', totalStepsCounter, ' converged'
|
||||
print '(A,I5.5,A)', 'increment ', totalIncsCounter, ' converged'
|
||||
endif
|
||||
if (mod(totalStepsCounter -1_pInt,bc(loadcase)%outputfrequency) == 0_pInt) then ! at output frequency
|
||||
if (mod(totalIncsCounter -1_pInt,bc(loadcase)%outputfrequency) == 0_pInt) then ! at output frequency
|
||||
print '(a)', ''
|
||||
print '(a)', '... writing results to file .................................'
|
||||
write(538), materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! write result to file
|
||||
|
|
@ -938,19 +968,23 @@ program DAMASK_spectral
|
|||
! # end test of regridding
|
||||
|
||||
endif ! end calculation/forwarding
|
||||
enddo ! end looping over steps in current loadcase
|
||||
enddo ! end looping over incs in current loadcase
|
||||
deallocate(c_reduced)
|
||||
deallocate(s_reduced)
|
||||
enddo ! end looping over loadcases
|
||||
!$OMP CRITICAL (write2out)
|
||||
print '(a)', ''
|
||||
print '(a)', '#############################################################'
|
||||
print '(a,i5.5,a,i5.5,a)', 'of ', totalStepsCounter - restartReadStep + 1_pInt, ' calculated steps, ',&
|
||||
notConvergedCounter, ' steps did not converge!'
|
||||
print '(a,i5.5,a,i5.5,a)', 'of ', totalIncsCounter - restartReadInc + 1_pInt, ' calculated increments, ',&
|
||||
notConvergedCounter, ' increments did not converge!'
|
||||
!$OMP END CRITICAL (write2out)
|
||||
close(538)
|
||||
call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2))
|
||||
if (debugDivergence) call dfftw_destroy_plan(fftw_plan(3))
|
||||
call fftw_destroy_plan(fftw_stress); call fftw_destroy_plan(fftw_fluctuation)
|
||||
if (debugDivergence) call fftw_destroy_plan(fftw_divergence)
|
||||
if (debugFFTW) then
|
||||
call fftw_destroy_plan(fftw_debug_forward)
|
||||
call fftw_destroy_plan(fftw_debug_backward)
|
||||
endif
|
||||
end program DAMASK_spectral
|
||||
|
||||
!********************************************************************
|
||||
|
|
|
|||
|
|
@ -25,7 +25,7 @@
|
|||
use prec, only: pInt,pReal
|
||||
implicit none
|
||||
|
||||
integer(pInt) :: cycleCounter = 0_pInt, theInc = -1_pInt, restartReadStep = 1_pInt
|
||||
integer(pInt) :: cycleCounter = 0_pInt, theInc = -1_pInt, restartReadInc = 1_pInt
|
||||
real(pReal) :: theTime = 0.0_pReal, theDelta = 0.0_pReal
|
||||
logical :: lastIncConverged = .false.,outdatedByNewInc = .false.,outdatedFFN1 = .false.,terminallyIll = .false.
|
||||
logical :: symmetricSolver = .false.
|
||||
|
|
@ -74,9 +74,9 @@
|
|||
|
||||
if(start /= 0_pInt) then ! found something
|
||||
length = verify(commandLine(start:len(commandLine)),'0123456789',.false.) ! where is first non number after argument?
|
||||
read(commandLine(start:start+length),'(I12)') restartReadStep ! read argument
|
||||
restartRead = max(0_pInt,restartReadStep) > 0_pInt
|
||||
if(restartReadStep < 0_pInt) call IO_warning(warning_ID=34_pInt)
|
||||
read(commandLine(start:start+length),'(I12)') restartReadInc ! read argument
|
||||
restartRead = max(0_pInt,restartReadInc) > 0_pInt
|
||||
if(restartReadInc < 0_pInt) call IO_warning(warning_ID=34_pInt)
|
||||
endif
|
||||
else
|
||||
rewind(fileunit)
|
||||
|
|
|
|||
|
|
@ -1172,6 +1172,8 @@ endfunction
|
|||
msg = 'opening material configuration'
|
||||
case (101)
|
||||
msg = 'opening input file'
|
||||
case (102)
|
||||
msg = 'precistion not suitable for FFTW'
|
||||
case (103)
|
||||
msg = 'odd resolution given'
|
||||
case (104)
|
||||
|
|
@ -1412,8 +1414,6 @@ endfunction
|
|||
character(len=1024) msg
|
||||
|
||||
select case (warning_ID)
|
||||
case (33_pInt)
|
||||
msg = 'cannot guess along trajectory for first step of first loadcase'
|
||||
case (34)
|
||||
msg = 'invalid restart increment given'
|
||||
case (47_pInt)
|
||||
|
|
|
|||
|
|
@ -32,7 +32,7 @@ END MODULE prec
|
|||
MODULE debug
|
||||
use prec, only: pInt
|
||||
implicit none
|
||||
integer(pInt), parameter :: debug_verbosity = 0_pInt
|
||||
integer(pInt), parameter :: debug_verbosity = 1_pInt
|
||||
END MODULE debug
|
||||
|
||||
MODULE numerics
|
||||
|
|
|
|||
|
|
@ -70,36 +70,29 @@ python module core ! in
|
|||
real*8, dimension(res[0], res[1], res[2], 3,3),intent(in), depend(res[0],res[1],res[2]) :: defgrad
|
||||
! output variables
|
||||
real*8, dimension(res[0], res[1], res[2], 3), intent(out), depend(res[0],res[1],res[2]) :: coords
|
||||
! variables with dimension depending on input
|
||||
complex*16, dimension(res[0]/2+1,res[1],res[2],3), depend(res[0],res[1],res[2]) :: coords_fft
|
||||
complex*16, dimension(res[0],res[1],res[2],3,3), depend(res[0],res[1],res[2]) :: defgrad_fft
|
||||
end subroutine deformed_fft
|
||||
|
||||
subroutine curl_fft(res,geomdim,vec_tens,field,curl_field) ! in :math:math.f90
|
||||
subroutine curl_fft(res,geomdim,vec_tens,field,curl) ! in :math:math.f90
|
||||
! input variables
|
||||
integer, dimension(3), intent(in) :: res
|
||||
real*8, dimension(3), intent(in) :: geomdim
|
||||
integer, intent(in) :: vec_tens
|
||||
real*8, dimension(res[0], res[1], res[2], 3,vec_tens), intent(in), depend(res[0],res[1],res[2],vec_tens) :: field
|
||||
! output variables
|
||||
real*8, dimension(res[0], res[1], res[2], 3,vec_tens), intent(out), depend(res[0],res[1],res[2],vec_tens) :: curl_field
|
||||
real*8, dimension(res[0], res[1], res[2], 3,vec_tens), intent(out), depend(res[0],res[1],res[2],vec_tens) :: curl
|
||||
! variables with dimension depending on input
|
||||
complex*16, dimension(res[0], res[1],res[2],3,vec_tens), depend(res[0],res[1],res[2],vec_tens) :: field_fft
|
||||
complex*16, dimension(res[0]/2+1,res[1],res[2],3,vec_tens), depend(res[0],res[1],res[2],vec_tens) :: curl_field_fft
|
||||
real*8, dimension(res[0]/2+1,res[1],res[2],3), depend(res[0],res[1],res[2]) :: xi
|
||||
end subroutine curl_fft
|
||||
|
||||
subroutine divergence_fft(res,geomdim,vec_tens,field,divergence_field) ! in :math:math.f90
|
||||
subroutine divergence_fft(res,geomdim,vec_tens,field,divergence) ! in :math:math.f90
|
||||
! input variables
|
||||
integer, dimension(3), intent(in) :: res
|
||||
real*8, dimension(3), intent(in) :: geomdim
|
||||
integer, intent(in) :: vec_tens
|
||||
real*8, dimension(res[0], res[1], res[2], 3,vec_tens), intent(in), depend(res[0],res[1],res[2],vec_tens) :: field
|
||||
! output variables
|
||||
real*8, dimension(res[0], res[1], res[2], vec_tens), intent(out), depend(res[0],res[1],res[2],vec_tens) :: divergence_field
|
||||
! variables with dimension depending on input
|
||||
complex*16, dimension(res[0], res[1],res[2],vec_tens,3),i depend(res[0],res[1],res[2],vec_tens) :: field_fft
|
||||
complex*16, dimension(res[0]/2+1,res[1],res[2],vec_tens), depend(res[0],res[1],res[2],vec_tens) :: divergence_field_fft
|
||||
real*8, dimension(res[0], res[1], res[2], vec_tens), intent(out), depend(res[0],res[1],res[2],vec_tens) :: divergence
|
||||
! variables with dimension depending on input
|
||||
real*8, dimension(res[0]/2+1,res[1],res[2],3), depend(res[0],res[1],res[2],3) :: xi
|
||||
end subroutine divergence_fft
|
||||
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
1885
code/kdtree2.f90
1885
code/kdtree2.f90
File diff suppressed because it is too large
Load Diff
|
|
@ -16,12 +16,12 @@
|
|||
# make
|
||||
# make install
|
||||
# + specify in the "pathinfo:FFTW" where FFTW was installed.
|
||||
# We essentially look for two library files "lib/libfftw3_threads.a" and "lib/libfftw3.a", so you can copy those, for instance,
|
||||
# We essentially look for two library files "lib/libfftw3_threads" and "lib/libfftw3", so you can copy those, for instance,
|
||||
# into DAMASK_ROOT/lib/fftw/lib/ and specify "./fftw/" as pathinfo:FFTW
|
||||
# Use --enable-float in above configure for single precision...
|
||||
# Uses linux threads to parallelize fftw3
|
||||
#
|
||||
# Instead of the AMD Core Math Library a standard "liblapack.a/dylib/etc." can be used by leaving pathinfo:ACML blank
|
||||
# Instead of the AMD Core Math Library a standard "liblapack.a/dylib/etc." can be used by leaving pathinfo:ACML and pathinfo:IKML blank
|
||||
########################################################################################
|
||||
# OPTIONS = standard (alternative): meaning
|
||||
#-------------------------------------------------------------
|
||||
|
|
@ -58,10 +58,10 @@ DEBUG5 =-stand std03/std95
|
|||
########################################################################################
|
||||
|
||||
#auto values will be set by setup_code.py
|
||||
FFTWROOT := /nethome/m.diehl/DAMASK/lib/fftw
|
||||
IKMLROOT :=
|
||||
FFTWROOT := $(DAMASK_ROOT)/lib/fftw
|
||||
IKMLROOT :=
|
||||
ACMLROOT := /opt/acml4.4.0
|
||||
LAPACKROOT :=
|
||||
LAPACKROOT :=
|
||||
|
||||
F90 ?= ifort
|
||||
COMPILERNAME ?= $(F90)
|
||||
|
|
@ -114,8 +114,8 @@ LIB_DIRS += -L$(ACMLROOT)/$(F90)64$(ACML_ARCH)/lib
|
|||
LIBRARIES += -lacml$(ACML_ARCH)
|
||||
else
|
||||
ifdef LAPACKROOT
|
||||
LIB_DIRS += -L$(LAPACKROOT)/lib -L$(LAPACKROOT)/lib64
|
||||
LIBRARIES += -llapack
|
||||
LIB_DIRS += -L$(LAPACKROOT)/lib64 -L$(LAPACKROOT)/lib
|
||||
LIBRARIES += -llapack
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
|
|
@ -206,11 +206,8 @@ FEsolving.o: FEsolving.f90 basics.a
|
|||
|
||||
|
||||
|
||||
basics.a: kdtree2.o
|
||||
ar rc basics.a kdtree2.o math.o debug.o numerics.o IO.o DAMASK_spectral_interface.o prec.o
|
||||
|
||||
kdtree2.o: kdtree2.f90 math.o
|
||||
$(PREFIX) $(COMPILERNAME) $(COMPILE) kdtree2.f90 $(SUFFIX)
|
||||
basics.a: math.o
|
||||
ar rc basics.a math.o debug.o numerics.o IO.o DAMASK_spectral_interface.o prec.o
|
||||
|
||||
math.o: math.f90 debug.o
|
||||
$(PREFIX) $(COMPILERNAME) $(COMPILE) math.f90 $(SUFFIX)
|
||||
|
|
|
|||
2186
code/math.f90
2186
code/math.f90
File diff suppressed because it is too large
Load Diff
|
|
@ -71,7 +71,7 @@ real(pReal) :: relevantStrain, & ! strain
|
|||
fftw_timelimit, & ! sets the timelimit of plan creation for FFTW, see manual on www.fftw.org
|
||||
rotation_tol ! tolerance of rotation specified in loadcase
|
||||
character(len=64) :: fftw_planner_string ! reads the planing-rigor flag, see manual on www.fftw.org
|
||||
integer*8 :: fftw_planner_flag ! conversion of fftw_planner_string to integer, basically what is usually done in the include file of fftw
|
||||
integer(pInt) :: fftw_planner_flag ! conversion of fftw_planner_string to integer, basically what is usually done in the include file of fftw
|
||||
logical :: memory_efficient,& ! for fast execution (pre calculation of gamma_hat)
|
||||
divergence_correction ! correct divergence calculation in fourier space
|
||||
integer(pInt) :: itmax , & ! maximum number of iterations
|
||||
|
|
|
|||
Loading…
Reference in New Issue