817 lines
46 KiB
Fortran
817 lines
46 KiB
Fortran
! Copyright 2011 Max-Planck-Institut fuer Eisenforschung GmbH
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!
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! This file is part of DAMASK,
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! the Duesseldorf Advanced MAterial Simulation Kit.
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!
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! DAMASK is free software: you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation, either version 3 of the License, or
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! (at your option) any later version.
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!
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! DAMASK is distributed in the hope that it will be useful,
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! but WITHOUT ANY WARRANTY; without even the implied warranty of
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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! GNU General Public License for more details.
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!
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! You should have received a copy of the GNU General Public License
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! along with DAMASK. If not, see <http://www.gnu.org/licenses/>.
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!
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!##############################################################
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!* $Id$
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!********************************************************************
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! Material subroutine for BVP solution using spectral method
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!
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! written by P. Eisenlohr,
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! F. Roters,
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! L. Hantcherli,
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! W.A. Counts,
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! D.D. Tjahjanto,
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! C. Kords,
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! M. Diehl,
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! R. Lebensohn
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!
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! MPI fuer Eisenforschung, Duesseldorf
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!
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!********************************************************************
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! Usage:
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! - start program with DAMASK_spectral
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! -g (--geom, --geometry) PathToGeomFile/NameOfGeom.geom
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! -l (--load, --loadcase) PathToLoadFile/NameOfLoadFile.load
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! - PathToGeomFile will be the working directory
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! - make sure the file "material.config" exists in the working
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! directory. For further configuration use "numerics.config"
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!********************************************************************
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program DAMASK_spectral
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!********************************************************************
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use DAMASK_interface
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use prec, only: pInt, pReal
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use IO
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use debug, only: debug_Verbosity
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use math
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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 numerics, only: err_div_tol, err_stress_tol, err_stress_tolrel , rotation_tol,&
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itmax, memory_efficient, DAMASK_NumThreadsInt,&
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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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implicit none
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! variables to read from loadcase and geom file
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real(pReal), dimension(9) :: valueVector ! stores information temporarily from loadcase file
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integer(pInt), parameter :: maxNchunksLoadcase = &
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(1_pInt + 9_pInt)*3_pInt + & ! deformation, rotation, and stress
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(1_pInt + 1_pInt)*4_pInt + & ! time, (log)incs, temp, and frequency
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1_pInt ! dropguessing
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integer(pInt), dimension (1 + maxNchunksLoadcase*2) :: posLoadcase
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integer(pInt), parameter :: maxNchunksGeom = 7_pInt ! 4 identifiers, 3 values
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integer(pInt), dimension (1 + maxNchunksGeom*2) :: posGeom
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integer(pInt) :: myUnit, N_l, N_s, N_t, N_n, N_Fdot, headerLength ! numbers of identifiers
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character(len=1024) :: path, line, keyword
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logical :: gotResolution, gotDimension, gotHomogenization
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! variables storing information from loadcase file
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!ToDo: create Data Structure loadcase
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real(pReal), dimension (:,:,:), allocatable :: bc_deformation, & ! applied velocity gradient or time derivative of deformation gradient
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bc_stress, & ! stress BC (if applicable)
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bc_rotation ! rotation of BC (if applicable)
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real(pReal), dimension(:), allocatable :: bc_timeIncrement, & ! length of increment
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bc_temperature ! isothermal starting conditions
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integer(pInt), dimension(:), allocatable :: bc_steps, & ! number of steps
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bc_frequency, & ! frequency of result writes
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bc_logscale ! linear/logaritmic time step flag
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logical, dimension(:), allocatable :: bc_followFormerTrajectory,& ! follow trajectory of former loadcase
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bc_velGradApplied ! decide wether velocity gradient or fdot is given
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logical, dimension(:,:,:,:), allocatable :: bc_mask ! mask of boundary conditions
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logical, dimension(:,:,:), allocatable :: bc_maskvector ! linear mask of boundary conditions
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character(len=3) :: loadcase_string
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! variables storing information from geom file
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real(pReal) :: wgt
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real(pReal), dimension(3) :: geomdimension ! physical dimension of volume element in each direction
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integer(pInt) :: homog ! homogenization scheme used
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integer(pInt), dimension(3) :: resolution ! resolution (number of Fourier points) in each direction
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logical :: spectralPictureMode ! indicating 1 to 1 mapping of FP to microstructure
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! stress etc.
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real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av, &
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defgradAim, defgradAimOld, defgradAimCorr,&
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mask_stress, mask_defgrad, fDot, &
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pstress_av_load, defgradAim_lab ! quantities rotated to other coordinate system
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real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current, s_prev, c_prev ! stiffness and compliance
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real(pReal), dimension(6) :: cstress ! cauchy stress
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real(pReal), dimension(6,6) :: dsde ! small strain stiffness
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real(pReal), dimension(9,9) :: s_prev99, c_prev99 ! compliance and stiffness in matrix notation
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real(pReal), dimension(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC)
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integer(pInt) :: size_reduced ! 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 :: coordinates
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real(pReal), dimension(:,:,:), allocatable :: temperature
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! variables storing information for spectral method and FFTW
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real(pReal), dimension(3,3) :: xiDyad ! product of wave vectors
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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
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integer(pInt), dimension(3) :: k_s
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integer*8, dimension(2) :: fftw_plan ! plans for fftw (forward and backward)
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integer*8 :: fftw_flag ! planner flag for fftw
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! loop variables, convergence etc.
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real(pReal) :: time, time0, timeinc ! elapsed time, begin of interval, time interval
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real(pReal) :: guessmode, err_div, err_stress, p_hat_avg
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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(3,3) :: temp33_Complex
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real(pReal), dimension(3,3) :: temp33_Real
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integer(pInt) :: i, j, k, l, m, n, p
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integer(pInt) :: N_Loadcases, loadcase, step, iter, ielem, CPFEM_mode, ierr, notConvergedCounter, writtenOutCounter
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logical errmatinv
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!Initializing
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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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print*, ''
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print*, '<<<+- DAMASK_spectral init -+>>>'
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print*, '$Id$'
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print*, ''
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myUnit = 234_pInt
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N_l = 0_pInt
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N_Fdot = 0_pInt
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N_t = 0_pInt
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N_n = 0_pInt
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time = 0.0_pReal
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notConvergedCounter = 0_pInt
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writtenOutCounter = 0_pInt
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resolution = 1_pInt
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geomdimension = 0.0_pReal
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if (command_argument_count() /= 4) call IO_error(error_ID=102) ! check for correct number of given arguments
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! Reading the loadcase file and allocate variables
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path = getLoadcaseName()
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!$OMP CRITICAL (write2out)
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print '(a)', '******************************************************'
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print '(a,a)', 'Working Directory: ',trim(getSolverWorkingDirectoryName())
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print '(a,a)', 'Solver Job Name: ',trim(getSolverJobName())
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print '(a)', '******************************************************'
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!$OMP END CRITICAL (write2out)
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if (.not. IO_open_file(myUnit,path)) call IO_error(error_ID=30,ext_msg = trim(path))
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rewind(myUnit)
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do
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read(myUnit,'(a1024)',END = 100) line
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if (IO_isBlank(line)) cycle ! skip empty lines
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posLoadcase = IO_stringPos(line,maxNchunksLoadcase)
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do i = 1, maxNchunksLoadcase, 1 ! reading compulsory parameters for loadcase
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select case (IO_lc(IO_stringValue(line,posLoadcase,i)))
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case('l', 'velocitygrad', 'velgrad','velocitygradient')
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N_l = N_l+1
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case('fdot')
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N_Fdot = N_Fdot+1
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case('t', 'time', 'delta')
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N_t = N_t+1
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case('n', 'incs', 'increments', 'steps', 'logincs', 'logsteps')
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N_n = N_n+1
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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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enddo
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100 N_Loadcases = N_n
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if ((N_l + N_Fdot /= N_n) .or. (N_n /= N_t)) & ! sanity check
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call IO_error(error_ID=37,ext_msg = trim(path)) ! error message for incomplete loadcase
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allocate (bc_deformation(3,3,N_Loadcases)); bc_deformation = 0.0_pReal
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allocate (bc_stress(3,3,N_Loadcases)); bc_stress = 0.0_pReal
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allocate (bc_mask(3,3,2,N_Loadcases)); bc_mask = .false.
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allocate (bc_maskvector(9,2,N_Loadcases)); bc_maskvector = .false.
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allocate (bc_velGradApplied(N_Loadcases)); bc_velGradApplied = .false.
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allocate (bc_timeIncrement(N_Loadcases)); bc_timeIncrement = 0.0_pReal
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allocate (bc_temperature(N_Loadcases)); bc_temperature = 300.0_pReal
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allocate (bc_steps(N_Loadcases)); bc_steps = 0_pInt
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allocate (bc_logscale(N_Loadcases)); bc_logscale = 0_pInt
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allocate (bc_frequency(N_Loadcases)); bc_frequency = 1_pInt
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allocate (bc_followFormerTrajectory(N_Loadcases)); bc_followFormerTrajectory = .true.
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allocate (bc_rotation(3,3,N_Loadcases)); bc_rotation = 0.0_pReal
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rewind(myUnit)
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loadcase = 0_pInt
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do
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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
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bc_rotation(:,:,loadcase) = math_I3 ! assume no rotation, overwrite later in case rotation of loadcase is given
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posLoadcase = IO_stringPos(line,maxNchunksLoadcase)
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do j = 1,maxNchunksLoadcase
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select case (IO_lc(IO_stringValue(line,posLoadcase,j)))
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case('fdot','l','velocitygrad','velgrad','velocitygradient') ! assign values for the deformation BC matrix
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bc_velGradApplied(loadcase) = (IO_lc(IO_stringValue(line,posLoadcase,j)) == 'l' .or. &
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IO_lc(IO_stringValue(line,posLoadcase,j)) == 'velocitygrad') ! in case of given L, set flag to true
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valueVector = 0.0_pReal
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forall (k = 1:9) bc_maskvector(k,1,loadcase) = IO_stringValue(line,posLoadcase,j+k) /= '*'
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do k = 1,9
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if (bc_maskvector(k,1,loadcase)) valueVector(k) = IO_floatValue(line,posLoadcase,j+k)
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enddo
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bc_mask(:,:,1,loadcase) = transpose(reshape(bc_maskvector(1:9,1,loadcase),(/3,3/)))
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bc_deformation(:,:,loadcase) = math_plain9to33(valueVector)
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case('s', 'stress', 'pk1', 'piolakirchhoff')
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valueVector = 0.0_pReal
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forall (k = 1:9) bc_maskvector(k,2,loadcase) = IO_stringValue(line,posLoadcase,j+k) /= '*'
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do k = 1,9
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if (bc_maskvector(k,2,loadcase)) valueVector(k) = IO_floatValue(line,posLoadcase,j+k) ! assign values for the bc_stress matrix
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enddo
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bc_mask(:,:,2,loadcase) = transpose(reshape(bc_maskvector(1:9,2,loadcase),(/3,3/)))
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bc_stress(:,:,loadcase) = math_plain9to33(valueVector)
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case('t','time','delta') ! increment time
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bc_timeIncrement(loadcase) = IO_floatValue(line,posLoadcase,j+1)
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case('temp','temperature') ! starting temperature
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bc_temperature(loadcase) = IO_floatValue(line,posLoadcase,j+1)
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case('n','incs','increments','steps') ! bc_steps
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bc_steps(loadcase) = IO_intValue(line,posLoadcase,j+1)
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case('logincs','logsteps') ! true, if log scale
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bc_steps(loadcase) = IO_intValue(line,posLoadcase,j+1)
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bc_logscale(loadcase) = 1_pInt
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case('f','freq','frequency') ! frequency of result writings
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bc_frequency(loadcase) = IO_intValue(line,posLoadcase,j+1)
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case('guessreset','dropguessing')
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bc_followFormerTrajectory(loadcase) = .false. ! do not continue to predict deformation along former trajectory
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case('euler') ! rotation of loadcase given in euler angles
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p = 0_pInt ! assuming values given in radians
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l = 1_pInt ! assuming keyword indicating degree/radians
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select case (IO_lc(IO_stringValue(line,posLoadcase,j+1)))
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case('deg','degree')
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p = 1_pInt ! for conversion from degree to radian
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case('rad','radian')
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case default
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l = 0_pInt ! imediately reading in angles, assuming radians
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end select
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forall(k = 1:3) temp33_Real(k,1) = IO_floatValue(line,posLoadcase,j +l +k) * real(p,pReal) * inRad
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bc_rotation(:,:,loadcase) = math_EulerToR(temp33_Real(:,1))
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case('rotation','rot') ! assign values for the rotation of loadcase matrix
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valueVector = 0.0_pReal
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forall (k = 1:9) valueVector(k) = IO_floatValue(line,posLoadcase,j+k)
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bc_rotation(:,:,loadcase) = math_plain9to33(valueVector)
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end select
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enddo; enddo
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101 close(myUnit)
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!read header of geom file to get the information needed before the complete geom file is intepretated by mesh.f90
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gotResolution =.false.
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gotDimension =.false.
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gotHomogenization = .false.
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spectralPictureMode = .false.
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path = getModelName()
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if (.not. IO_open_file(myUnit,trim(path)//InputFileExtension))&
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call IO_error(error_ID=101,ext_msg = trim(path)//InputFileExtension)
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rewind(myUnit)
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read(myUnit,'(a1024)') line
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posGeom = IO_stringPos(line,2)
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keyword = IO_lc(IO_StringValue(line,posGeom,2))
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if (keyword(1:4) == 'head') then
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headerLength = IO_intValue(line,posGeom,1) + 1_pInt
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else
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call IO_error(error_ID=42)
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endif
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rewind(myUnit)
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do i = 1, headerLength
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read(myUnit,'(a1024)') line
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posGeom = IO_stringPos(line,maxNchunksGeom)
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select case ( IO_lc(IO_StringValue(line,posGeom,1)) )
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case ('dimension')
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gotDimension = .true.
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do j = 2,6,2
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select case (IO_lc(IO_stringValue(line,posGeom,j)))
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case('x')
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geomdimension(1) = IO_floatValue(line,posGeom,j+1)
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case('y')
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geomdimension(2) = IO_floatValue(line,posGeom,j+1)
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case('z')
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geomdimension(3) = IO_floatValue(line,posGeom,j+1)
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end select
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enddo
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case ('homogenization')
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gotHomogenization = .true.
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homog = IO_intValue(line,posGeom,2)
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case ('resolution')
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gotResolution = .true.
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do j = 2,6,2
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select case (IO_lc(IO_stringValue(line,posGeom,j)))
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case('a')
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resolution(1) = IO_intValue(line,posGeom,j+1)
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case('b')
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resolution(2) = IO_intValue(line,posGeom,j+1)
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case('c')
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resolution(3) = IO_intValue(line,posGeom,j+1)
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end select
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enddo
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case ('picture')
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spectralPictureMode = .true.
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end select
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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)
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if(mod(resolution(1),2_pInt)/=0_pInt .or.&
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mod(resolution(2),2_pInt)/=0_pInt .or.&
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(mod(resolution(3),2_pInt)/=0_pInt .and. resolution(3)/= 1_pInt)) call IO_error(error_ID=103)
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allocate (defgrad ( resolution(1),resolution(2),resolution(3),3,3)); defgrad = 0.0_pReal
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allocate (defgradold ( resolution(1),resolution(2),resolution(3),3,3)); defgradold = 0.0_pReal
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allocate (coordinates(3,resolution(1),resolution(2),resolution(3))); coordinates = 0.0_pReal
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allocate (temperature( resolution(1),resolution(2),resolution(3))); temperature = bc_temperature(1) ! start out isothermally
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allocate (xi (3,resolution(1)/2+1,resolution(2),resolution(3))); xi =0.0_pReal
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wgt = 1.0_pReal/real(resolution(1)*resolution(2)*resolution(3), pReal)
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defgradAim = math_I3
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defgradAimOld = math_I3
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defgrad_av = math_I3
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! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field
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call CPFEM_initAll(bc_temperature(1),1_pInt,1_pInt)
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!Output of geom file
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!$OMP CRITICAL (write2out)
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print '(a)', '******************************************************'
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print '(a,a)', 'Geom File Name: ',trim(path)//'.geom'
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print '(a)', '------------------------------------------------------'
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print '(a,/,i12,i12,i12)','resolution a b c:', resolution
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print '(a,/,f12.5,f12.5,f12.5)','dimension x y z:', geomdimension
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print '(a,i5)','homogenization: ',homog
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print '(a,L)','spectralPictureMode: ',spectralPictureMode
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print '(a)', '******************************************************'
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print '(a,a)','Loadcase File Name: ',trim(getLoadcaseName())
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!$OMP END CRITICAL (write2out)
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if (bc_followFormerTrajectory(1)) 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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bc_followFormerTrajectory(1) = .false.
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endif
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! consistency checks and output of loadcase
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do loadcase = 1, N_Loadcases
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!$OMP CRITICAL (write2out)
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print '(a)', '------------------------------------------------------'
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print '(a,i5)', 'Loadcase: ', loadcase
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write (loadcase_string, '(i3)' ) loadcase
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if (.not. bc_followFormerTrajectory(loadcase)) &
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print '(a)', 'Drop Guessing Along Trajectory'
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!$OMP END CRITICAL (write2out)
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if (any(bc_mask(:,:,1,loadcase) .eqv. bc_mask(1:3,1:3,2,loadcase)))& ! exclusive or masking only
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call IO_error(error_ID=31,ext_msg=loadcase_string)
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if (any(bc_mask(1:3,1:3,2,loadcase).and.transpose(bc_mask(1:3,1:3,2,loadcase)).and.& !checking if no rotation is allowed by stress BC
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reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/))))&
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call IO_error(error_ID=38,ext_msg=loadcase_string)
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if (bc_velGradApplied(loadcase)) then
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do j = 1, 3
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if (any(bc_mask(j,1:3,1,loadcase) .eqv. .true.) .and.&
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any(bc_mask(j,1:3,1,loadcase) .eqv. .false.)) call IO_error(error_ID=32,ext_msg=loadcase_string) ! each line should be either fully or not at all defined
|
|
enddo
|
|
!$OMP CRITICAL (write2out)
|
|
print '(a,/,3(3(f12.6,x)/))','Velocity Gradient:', merge(math_transpose3x3(bc_deformation(1:3,1:3,loadcase)),&
|
|
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
|
|
transpose(bc_mask(1:3,1:3,1,loadcase)))
|
|
!$OMP END CRITICAL (write2out)
|
|
else
|
|
!$OMP CRITICAL (write2out)
|
|
print '(a,/,3(3(f12.6,x)/))','Change of Deformation Gradient:', merge(math_transpose3x3(bc_deformation(1:3,1:3,loadcase)),&
|
|
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
|
|
transpose(bc_mask(1:3,1:3,1,loadcase)))
|
|
!$OMP END CRITICAL (write2out)
|
|
endif
|
|
!$OMP CRITICAL (write2out)
|
|
print '(a,/,3(3(f12.6,x)/))','Stress Boundary Condition/MPa:',merge(math_transpose3x3(bc_stress(1:3,1:3,loadcase)),&
|
|
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
|
|
transpose(bc_mask(:,:,2,loadcase)))*1e-6
|
|
!$OMP END CRITICAL (write2out)
|
|
if (any(abs(math_mul33x33(bc_rotation(1:3,1:3,loadcase),math_transpose3x3(bc_rotation(1:3,1:3,loadcase)))-math_I3)&
|
|
>reshape(spread(rotation_tol,1,9),(/3,3/)))&
|
|
.or. abs(math_det3x3(bc_rotation(1:3,1:3,loadcase)))>1.0_pReal + rotation_tol) call IO_error(error_ID=46,ext_msg=loadcase_string)
|
|
!$OMP CRITICAL (write2out)
|
|
if (any(bc_rotation(1:3,1:3,loadcase)/=math_I3)) &
|
|
print '(a,/,3(3(f12.6,x)/))','Rotation of BCs:',math_transpose3x3(bc_rotation(1:3,1:3,loadcase))
|
|
!$OMP END CRITICAL (write2out)
|
|
if (bc_timeIncrement(loadcase) < 0.0_pReal) call IO_error(error_ID=34,ext_msg=loadcase_string) ! negative time increment
|
|
!$OMP CRITICAL (write2out)
|
|
print '(a,f12.6)','Temperature: ',bc_temperature(loadcase)
|
|
print '(a,f12.6)','Time: ',bc_timeIncrement(loadcase)
|
|
!$OMP END CRITICAL (write2out)
|
|
if (bc_steps(loadcase) < 1_pInt) call IO_error(error_ID=35,ext_msg=loadcase_string) ! non-positive increment count
|
|
!$OMP CRITICAL (write2out)
|
|
print '(a,i5)','Increments: ',bc_steps(loadcase)
|
|
!$OMP END CRITICAL (write2out)
|
|
if (bc_frequency(loadcase) < 1_pInt) call IO_error(error_ID=36,ext_msg=loadcase_string) ! non-positive result frequency
|
|
!$OMP CRITICAL (write2out)
|
|
print '(a,i5)','Freq. of Output: ',bc_frequency(loadcase)
|
|
!$OMP END CRITICAL (write2out)
|
|
enddo
|
|
|
|
ielem = 0_pInt
|
|
c_current = 0.0_pReal
|
|
do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)
|
|
defgradold(i,j,k,:,:) = math_I3 ! no deformation at the beginning
|
|
defgrad(i,j,k,:,:) = math_I3
|
|
ielem = ielem +1
|
|
coordinates(1:3,i,j,k) = mesh_ipCenterOfGravity(1:3,1,ielem) ! set to initial coordinates ToDo: SHOULD BE UPDATED TO CURRENT POSITION IN FUTURE REVISIONS!!!
|
|
call CPFEM_general(2,coordinates(1:3,i,j,k),math_I3,math_I3,temperature(i,j,k),0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF)
|
|
c_current = c_current + dPdF
|
|
enddo; enddo; enddo
|
|
c0_reference = c_current * wgt ! linear reference material stiffness
|
|
c_prev = math_rotate_forward3x3x3x3(c0_reference,bc_rotation(1:3,1:3,loadcase)) ! rotate_forward: lab -> load system
|
|
|
|
if (debug_verbosity > 1) then
|
|
!$OMP CRITICAL (write2out)
|
|
write (6,*) 'First Call to CPFEM_general finished'
|
|
!$OMP END CRITICAL (write2out)
|
|
endif
|
|
|
|
do k = 1, resolution(3) ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around)
|
|
k_s(3) = k-1
|
|
if(k > resolution(3)/2+1) k_s(3) = k_s(3)-resolution(3)
|
|
do j = 1, resolution(2)
|
|
k_s(2) = j-1
|
|
if(j > resolution(2)/2+1) k_s(2) = k_s(2)-resolution(2)
|
|
do i = 1, resolution(1)/2+1
|
|
k_s(1) = i-1
|
|
xi(3,i,j,k) = 0.0_pReal ! 2D case
|
|
if(resolution(3) > 1) xi(3,i,j,k) = real(k_s(3), pReal)/geomdimension(3) ! 3D case
|
|
xi(2,i,j,k) = real(k_s(2), pReal)/geomdimension(2)
|
|
xi(1,i,j,k) = real(k_s(1), pReal)/geomdimension(1)
|
|
enddo; enddo; enddo
|
|
! remove highest frequencies for calculation of divergence (CAREFULL, they will be used for pre calculatet gamma operator!)
|
|
do k = 1,resolution(3); do j = 1,resolution(2); do i = 1,resolution(1)/2+1
|
|
if(k==resolution(3)/2+1) xi(3,i,j,k)= 0.0_pReal
|
|
if(j==resolution(2)/2+1) xi(2,i,j,k)= 0.0_pReal
|
|
if(i==resolution(1)/2+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(resolution(1)/2+1,resolution(2),resolution(3),3,3,3,3)); gamma_hat = 0.0_pReal
|
|
do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1
|
|
if (any(xi(:,i,j,k) /= 0.0_pReal)) then
|
|
do l = 1,3; do m = 1,3
|
|
xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k)
|
|
enddo; enddo
|
|
temp33_Real = math_inv3x3(math_mul3333xx33(c0_reference, xiDyad))
|
|
else
|
|
xiDyad = 0.0_pReal
|
|
temp33_Real = 0.0_pReal
|
|
endif
|
|
do l=1,3; do m=1,3; do n=1,3; do p=1,3
|
|
gamma_hat(i,j,k, l,m,n,p) = - 0.25*(temp33_Real(l,n)+temp33_Real(n,l)) *&
|
|
(xiDyad(m,p)+xiDyad(p,m))
|
|
enddo; enddo; enddo; enddo
|
|
enddo; enddo; enddo
|
|
endif
|
|
|
|
allocate (workfft(resolution(1)+2,resolution(2),resolution(3),3,3)); workfft = 0.0_pReal
|
|
|
|
! Initialization of fftw (see manual on fftw.org for more details)
|
|
#ifdef _OPENMP
|
|
if(DAMASK_NumThreadsInt>0_pInt) then
|
|
call dfftw_init_threads(ierr)
|
|
if(ierr == 0_pInt) call IO_error(error_ID=104)
|
|
call dfftw_plan_with_nthreads(DAMASK_NumThreadsInt)
|
|
endif
|
|
#endif
|
|
|
|
!is not working, have to find out how it is working in FORTRAN
|
|
!call dfftw_timelimit(fftw_timelimit)
|
|
|
|
! setting parameters for the plan creation of FFTW. Basically a translation from fftw3.f
|
|
! ordered from slow execution (but fast plan creation) to fast execution
|
|
select case(IO_lc(fftw_planner_flag))
|
|
case('estimate','fftw_estimate')
|
|
fftw_flag = 64
|
|
case('measure','fftw_measure')
|
|
fftw_flag = 0
|
|
case('patient','fftw_patient')
|
|
fftw_flag= 32
|
|
case('exhaustive','fftw_exhaustive')
|
|
fftw_flag = 8
|
|
case default
|
|
!$OMP CRITICAL (write2out)
|
|
write (6,*) 'No valid parameter for FFTW given, using FFTW_PATIENT'
|
|
!$OMP END CRITICAL (write2out)
|
|
fftw_flag = 32
|
|
end select
|
|
|
|
call dfftw_plan_many_dft_r2c(fftw_plan(1),3,(/resolution(1),resolution(2),resolution(3)/),9,&
|
|
workfft,(/resolution(1) +2,resolution(2),resolution(3)/),1,(resolution(1) +2)*resolution(2)*resolution(3),&
|
|
workfft,(/resolution(1)/2+1,resolution(2),resolution(3)/),1,(resolution(1)/2+1)*resolution(2)*resolution(3),fftw_flag)
|
|
call dfftw_plan_many_dft_c2r(fftw_plan(2),3,(/resolution(1),resolution(2),resolution(3)/),9,&
|
|
workfft,(/resolution(1)/2+1,resolution(2),resolution(3)/),1,(resolution(1)/2+1)*resolution(2)*resolution(3),&
|
|
workfft,(/resolution(1) +2,resolution(2),resolution(3)/),1,(resolution(1) +2)*resolution(2)*resolution(3),fftw_flag)
|
|
!$OMP CRITICAL (write2out)
|
|
if (debug_verbosity > 1) then
|
|
write (6,*) 'FFTW initialized'
|
|
endif
|
|
|
|
! write header of output file
|
|
open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())&
|
|
//'.spectralOut',form='UNFORMATTED',status='REPLACE')!,access='DIRECT')
|
|
write(538), 'load', trim(getLoadcaseName())
|
|
write(538), 'workingdir', trim(getSolverWorkingDirectoryName())
|
|
write(538), 'geometry', trim(getSolverJobName())//InputFileExtension
|
|
write(538), 'resolution', resolution
|
|
write(538), 'dimension', geomdimension
|
|
write(538), 'materialpoint_sizeResults', materialpoint_sizeResults
|
|
write(538), 'loadcases', N_Loadcases
|
|
write(538), 'logscale', bc_logscale ! one entry per loadcase (0: linear, 1: log)
|
|
write(538), 'frequencies', bc_frequency ! one entry per loadcase
|
|
write(538), 'times', bc_timeIncrement ! one entry per loadcase
|
|
bc_steps(1)= bc_steps(1) + 1_pInt
|
|
write(538), 'increments', bc_steps ! one entry per loadcase ToDo: rename keyword to steps
|
|
bc_steps(1)= bc_steps(1) - 1_pInt
|
|
write(538), 'startingIncrement', writtenOutCounter
|
|
write(538), 'eoh' ! end of header
|
|
write(538), materialpoint_results(:,1,:) ! initial (non-deformed) results
|
|
!$OMP END CRITICAL (write2out)
|
|
! Initialization done
|
|
|
|
!*************************************************************
|
|
! Loop over loadcases defined in the loadcase file
|
|
do loadcase = 1, N_Loadcases
|
|
!*************************************************************
|
|
time0 = time ! loadcase start time
|
|
|
|
if (bc_followFormerTrajectory(loadcase)) then ! continue to guess along former trajectory where applicable
|
|
guessmode = 1.0_pReal
|
|
else
|
|
guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first step
|
|
endif
|
|
|
|
mask_defgrad = merge(ones,zeroes,bc_mask(:,:,1,loadcase))
|
|
mask_stress = merge(ones,zeroes,bc_mask(:,:,2,loadcase))
|
|
size_reduced = count(bc_maskvector(1:9,2,loadcase))
|
|
allocate (c_reduced(size_reduced,size_reduced)); c_reduced = 0.0_pReal
|
|
allocate (s_reduced(size_reduced,size_reduced)); s_reduced = 0.0_pReal
|
|
|
|
timeinc = bc_timeIncrement(loadcase)/bc_steps(loadcase) ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used
|
|
fDot = bc_deformation(:,:,loadcase) ! only valid for given fDot. will be overwritten later in case L is given
|
|
!*************************************************************
|
|
! loop oper steps defined in input file for current loadcase
|
|
do step = 1, bc_steps(loadcase)
|
|
!*************************************************************
|
|
if (bc_logscale(loadcase) == 1_pInt) then ! loglinear scale
|
|
if (loadcase == 1_pInt) then ! 1st loadcase of loglinear scale
|
|
if (step == 1_pInt) then ! 1st step of 1st loadcase of loglinear scale
|
|
timeinc = bc_timeIncrement(1)*(2.0**(1 - bc_steps(1))) ! assume 1st step is equal to 2nd
|
|
else ! not-1st step of 1st loadcase of loglinear scale
|
|
timeinc = bc_timeIncrement(1)*(2.0**(step - (1 + bc_steps(1))))
|
|
endif
|
|
else ! not-1st loadcase of loglinear scale
|
|
timeinc = time0 * ( ((1.0_pReal+bc_timeIncrement(loadcase)/time0)**(float( step )/(bc_steps(loadcase)))) &
|
|
- ((1.0_pReal+bc_timeIncrement(loadcase)/time0)**(float((step-1))/(bc_steps(loadcase)))) )
|
|
endif
|
|
endif
|
|
time = time + timeinc
|
|
|
|
if (bc_velGradApplied(loadcase)) & ! calculate fDot from given L and current F
|
|
fDot = math_mul33x33(bc_deformation(1:3,1:3,loadcase), defgradAim)
|
|
|
|
!winding forward of deformation aim in loadcase system
|
|
temp33_Real = defgradAim
|
|
defgradAim = defgradAim &
|
|
+ guessmode * mask_stress * (defgradAim - defgradAimOld) &
|
|
+ mask_defgrad * fDot * timeinc
|
|
defgradAimOld = temp33_Real
|
|
|
|
! update local deformation gradient
|
|
if (any(bc_rotation(1:3,1:3,loadcase)/=math_I3)) then ! lab and loadcase coordinate system are NOT the same
|
|
do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)
|
|
temp33_Real = defgrad(i,j,k,1:3,1:3)
|
|
if (bc_velGradApplied(loadcase)) & ! use velocity gradient to calculate new deformation gradient (if not guessing)
|
|
fDot = math_mul33x33(bc_deformation(1:3,1:3,loadcase),&
|
|
math_rotate_forward3x3(defgradold(i,j,k,1:3,1:3),bc_rotation(1:3,1:3,loadcase)))
|
|
defgrad(i,j,k,1:3,1:3) = defgrad(i,j,k,1:3,1:3) & ! decide if guessing along former trajectory or apply homogeneous addon
|
|
+ guessmode * (defgrad(i,j,k,1:3,1:3) - defgradold(i,j,k,1:3,1:3))& ! guessing...
|
|
+ math_rotate_backward3x3((1.0_pReal-guessmode) * mask_defgrad * fDot,&
|
|
bc_rotation(1:3,1:3,loadcase)) *timeinc ! apply the prescribed value where deformation is given if not guessing
|
|
defgradold(i,j,k,1:3,1:3) = temp33_Real
|
|
enddo; enddo; enddo
|
|
else ! one coordinate system for lab and loadcase, save some multiplication
|
|
do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)
|
|
temp33_Real = defgrad(i,j,k,1:3,1:3)
|
|
if (bc_velGradApplied(loadcase)) & ! use velocity gradient to calculate new deformation gradient (if not guessing)
|
|
fDot = math_mul33x33(bc_deformation(1:3,1:3,loadcase),defgradold(i,j,k,1:3,1:3))
|
|
defgrad(i,j,k,1:3,1:3) = defgrad(i,j,k,1:3,1:3) & ! decide if guessing along former trajectory or apply homogeneous addon
|
|
+ guessmode * (defgrad(i,j,k,1:3,1:3) - defgradold(i,j,k,1:3,1:3))& ! guessing...
|
|
+ (1.0_pReal-guessmode) * mask_defgrad * fDot * timeinc ! apply the prescribed value where deformation is given if not guessing
|
|
defgradold(i,j,k,1:3,1:3) = temp33_Real
|
|
enddo; enddo; enddo
|
|
endif
|
|
guessmode = 1.0_pReal ! keep guessing along former trajectory during same loadcase
|
|
|
|
CPFEM_mode = 1_pInt ! winding forward
|
|
iter = 0_pInt
|
|
err_div = 2.0_pReal * err_div_tol ! go into loop
|
|
|
|
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
|
|
do n = 1,9
|
|
if(bc_maskvector(n,2,loadcase)) then
|
|
k = k + 1_pInt
|
|
j = 0_pInt
|
|
do m = 1,9
|
|
if(bc_maskvector(m,2,loadcase)) then
|
|
j = j + 1_pInt
|
|
c_reduced(k,j) = c_prev99(n,m)
|
|
endif; enddo; endif; enddo
|
|
call math_invert(size_reduced, c_reduced, s_reduced, i, errmatinv) ! invert reduced stiffness
|
|
if(errmatinv) call IO_error(error_ID=800)
|
|
s_prev99 = 0.0_pReal ! build full compliance
|
|
k = 0_pInt
|
|
do n = 1,9
|
|
if(bc_maskvector(n,2,loadcase)) then
|
|
k = k + 1_pInt
|
|
j = 0_pInt
|
|
do m = 1,9
|
|
if(bc_maskvector(m,2,loadcase)) then
|
|
j = j + 1_pInt
|
|
s_prev99(n,m) = s_reduced(k,j)
|
|
endif; enddo; endif; enddo
|
|
s_prev = (math_Plain99to3333(s_prev99))
|
|
endif
|
|
!*************************************************************
|
|
! convergence loop
|
|
do while(iter < itmax .and. &
|
|
(err_div > err_div_tol .or. &
|
|
err_stress > err_stress_tol))
|
|
iter = iter + 1_pInt
|
|
!$OMP CRITICAL (write2out)
|
|
print '(A)', '************************************************************'
|
|
print '(3(A,I5.5,tr2)A)', '**** Loadcase = ',loadcase, 'Step = ',step, 'Iteration = ',iter,'****'
|
|
print '(A)', '************************************************************'
|
|
!$OMP END CRITICAL (write2out)
|
|
workfft = 0.0_pReal ! needed because of the padding for FFTW
|
|
!*************************************************************
|
|
do n = 1,3; do m = 1,3
|
|
defgrad_av(m,n) = sum(defgrad(:,:,:,m,n)) * wgt
|
|
enddo; enddo
|
|
!$OMP CRITICAL (write2out)
|
|
print '(a,/,3(3(f12.7,x)/))', 'Deformation Gradient:',math_transpose3x3(defgrad_av)
|
|
|
|
print '(A,/)', '== Update Stress Field (Constitutive Evaluation P(F)) ======'
|
|
!$OMP END CRITICAL (write2out)
|
|
ielem = 0_pInt
|
|
do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)
|
|
ielem = ielem + 1
|
|
call CPFEM_general(3,& ! collect cycle
|
|
coordinates(1:3,i,j,k), defgradold(i,j,k,:,:), defgrad(i,j,k,:,:),&
|
|
temperature(i,j,k),timeinc,ielem,1_pInt,&
|
|
cstress,dsde, pstress, dPdF)
|
|
enddo; enddo; enddo
|
|
|
|
c_current = 0.0_pReal
|
|
ielem = 0_pInt
|
|
do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)
|
|
ielem = ielem + 1_pInt
|
|
call CPFEM_general(CPFEM_mode,& ! first element in first iteration retains CPFEM_mode 1,
|
|
coordinates(1:3,i,j,k),&
|
|
defgradold(i,j,k,:,:), defgrad(i,j,k,:,:),& ! others get 2 (saves winding forward effort)
|
|
temperature(i,j,k),timeinc,ielem,1_pInt,&
|
|
cstress,dsde, pstress,dPdF)
|
|
CPFEM_mode = 2_pInt
|
|
workfft(i,j,k,:,:) = pstress ! build up average P-K stress
|
|
c_current = c_current + dPdF
|
|
enddo; enddo; enddo
|
|
|
|
do n = 1,3; do m = 1,3
|
|
pstress_av(m,n) = sum(workfft(1:resolution(1),:,:,m,n)) * wgt
|
|
enddo; enddo
|
|
|
|
!$OMP CRITICAL (write2out)
|
|
print '(a,/,3(3(f12.7,x)/))', 'Piola-Kirchhoff Stress / MPa: ',math_transpose3x3(pstress_av)/1.e6
|
|
|
|
err_stress_tol = 0.0_pReal
|
|
pstress_av_load = math_rotate_forward3x3(pstress_av,bc_rotation(1:3,1:3,loadcase))
|
|
if(size_reduced > 0_pInt) then ! calculate stress BC if applied
|
|
err_stress = maxval(abs(mask_stress * (pstress_av_load - bc_stress(1:3,1:3,loadcase)))) ! maximum deviaton (tensor norm not applicable)
|
|
err_stress_tol = maxval(abs(mask_defgrad * pstress_av_load)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent
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print '(A,/)', '== Correcting Deformation Gradient to Fullfill BCs ========='
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print '(2(a,E10.5)/)', 'Error Stress = ',err_stress, ', Tol. = ', err_stress_tol
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defgradAimCorr = - math_mul3333xx33(s_prev, ((pstress_av_load - bc_stress(1:3,1:3,loadcase)))) ! residual on given stress components
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defgradAim = defgradAim + defgradAimCorr
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print '(a,/,3(3(f12.7,x)/))', 'Deformation Aim: ',math_transpose3x3(math_rotate_backward3x3(&
|
|
defgradAim,bc_rotation(1:3,1:3,loadcase)))
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print '(a,x,f12.7,/)' , 'Determinant of Deformation Aim: ', math_det3x3(defgradAim)
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endif
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print '(A,/)', '== Calculating Equilibrium Using Spectral Method ==========='
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|
!$OMP END CRITICAL (write2out)
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call dfftw_execute_dft_r2c(fftw_plan(1),workfft,workfft) ! FFT of pstress
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|
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p_hat_avg = sqrt(maxval (math_eigenvalues3x3(math_mul33x33(workfft(1,1,1,1:3,1:3),& ! L_2 norm of average stress in fourier space,
|
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math_transpose3x3(workfft(1,1,1,1:3,1:3)))))) ! ignore imaginary part as it is always zero for real only input))
|
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err_div = 0.0_pReal
|
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do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1
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err_div = err_div + sqrt(sum((math_mul33x3_complex(workfft(i*2-1,j,k,1:3,1:3)+& ! avg of L_2 norm of div(stress) in fourier space (Suquet small strain)
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workfft(i*2, j,k,1:3,1:3)*img,xi(1:3,i,j,k)))**2.0))
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enddo; enddo; enddo
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|
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err_div = err_div*wgt/p_hat_avg*(minval(geomdimension)*wgt**(-1/4)) ! weigthting, multiplying by minimum dimension to get rid of dimension dependency and phenomenologigal factor wgt**(-1/4) to get rid of resolution dependency
|
|
|
|
if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat
|
|
do k = 1, resolution(3); do j = 1, resolution(2) ;do i = 1, resolution(1)/2+1
|
|
if (any(xi(:,i,j,k) /= 0.0_pReal)) then
|
|
do l = 1,3; do m = 1,3
|
|
xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k)
|
|
enddo; enddo
|
|
temp33_Real = math_inv3x3(math_mul3333xx33(c0_reference, xiDyad))
|
|
else
|
|
xiDyad = 0.0_pReal
|
|
temp33_Real = 0.0_pReal
|
|
endif
|
|
do l=1,3; do m=1,3; do n=1,3; do p=1,3
|
|
gamma_hat(1,1,1, l,m,n,p) = - 0.25_pReal*(temp33_Real(l,n)+temp33_Real(n,l))*&
|
|
(xiDyad(m,p) +xiDyad(p,m))
|
|
enddo; enddo; enddo; enddo
|
|
do m = 1,3; do n = 1,3
|
|
temp33_Complex(m,n) = sum(gamma_hat(1,1,1,m,n,:,:) *(workfft(i*2-1,j,k,:,:)&
|
|
+workfft(i*2 ,j,k,:,:)*img))
|
|
enddo; enddo
|
|
workfft(i*2-1,j,k,:,:) = real (temp33_Complex)
|
|
workfft(i*2 ,j,k,:,:) = aimag(temp33_Complex)
|
|
enddo; enddo; enddo
|
|
else ! use precalculated gamma-operator
|
|
do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1
|
|
do m = 1,3; do n = 1,3
|
|
temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n,:,:) *(workfft(i*2-1,j,k,:,:)&
|
|
+ workfft(i*2 ,j,k,:,:)*img))
|
|
enddo; enddo
|
|
workfft(i*2-1,j,k,:,:) = real (temp33_Complex)
|
|
workfft(i*2 ,j,k,:,:) = aimag(temp33_Complex)
|
|
enddo; enddo; enddo
|
|
endif
|
|
|
|
! average strain
|
|
workfft(1,1,1,:,:) = defgrad_av - math_I3 ! zero frequency (real part)
|
|
workfft(2,1,1,:,:) = 0.0_pReal ! zero frequency (imaginary part)
|
|
|
|
call dfftw_execute_dft_c2r(fftw_plan(2),workfft,workfft)
|
|
defgrad = defgrad + workfft(1:resolution(1),:,:,:,:)*wgt
|
|
do m = 1,3; do n = 1,3
|
|
defgrad_av(m,n) = sum(defgrad(:,:,:,m,n))*wgt
|
|
enddo; enddo
|
|
defgradAim_lab = math_rotate_backward3x3(defgradAim,bc_rotation(1:3,1:3,loadcase))
|
|
do m = 1,3; do n = 1,3
|
|
defgrad(:,:,:,m,n) = defgrad(:,:,:,m,n) + (defgradAim_lab(m,n) - defgrad_av(m,n)) ! anticipated target minus current state
|
|
enddo; enddo
|
|
!$OMP CRITICAL (write2out)
|
|
print '(2(a,E10.5)/)', 'Error Divergence = ',err_div, ', Tol. = ', err_div_tol
|
|
!$OMP END CRITICAL (write2out)
|
|
|
|
enddo ! end looping when convergency is achieved
|
|
|
|
c_prev = math_rotate_forward3x3x3x3(c_current*wgt,bc_rotation(1:3,1:3,loadcase)) ! calculate stiffness for next step
|
|
!ToDo: Incfluence for next loadcase
|
|
if (mod(step,bc_frequency(loadcase)) == 0_pInt) then ! at output frequency
|
|
write(538), materialpoint_results(:,1,:) ! write result to file
|
|
writtenOutCounter = writtenOutCounter + 1_pInt
|
|
endif
|
|
!$OMP CRITICAL (write2out)
|
|
if(err_div<=err_div_tol .and. err_stress<=err_stress_tol) then
|
|
print '(2(A,I5.5),A,/)', '== Step = ',step, ' of Loadcase = ',loadcase, ' Converged =============='
|
|
else
|
|
print '(2(A,I5.5),A,/)', '== Step = ',step, ' of Loadcase = ',loadcase, ' NOT Converged =========='
|
|
notConvergedCounter = notConvergedCounter + 1
|
|
endif
|
|
!$OMP END CRITICAL (write2out)
|
|
enddo ! end looping over steps in current loadcase
|
|
deallocate(c_reduced)
|
|
deallocate(s_reduced)
|
|
enddo ! end looping over loadcases
|
|
!$OMP CRITICAL (write2out)
|
|
print '(A,/)', '############################################################'
|
|
print '(a,i5.5,a)', 'A Total of ', notConvergedCounter, ' Steps did not Converge!'
|
|
print '(a,i5.5,a)', 'A Total of ', writtenOutCounter, ' Steps are written to File!'
|
|
!$OMP END CRITICAL (write2out)
|
|
close(538)
|
|
call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2))
|
|
|
|
end program DAMASK_spectral
|
|
|
|
!********************************************************************
|
|
! quit subroutine to satisfy IO_error
|
|
!
|
|
!********************************************************************
|
|
subroutine quit(id)
|
|
use prec
|
|
implicit none
|
|
|
|
integer(pInt) id
|
|
|
|
stop
|
|
end subroutine
|