438 lines
25 KiB
Fortran
438 lines
25 KiB
Fortran
!--------------------------------------------------------------------------------------------------
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!* $Id$
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!--------------------------------------------------------------------------------------------------
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!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
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!> @brief Driver controlling inner and outer load case looping of the various spectral solvers
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!--------------------------------------------------------------------------------------------------
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program DAMASK_spectral_Driver
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use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
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use DAMASK_interface, only: &
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DAMASK_interface_init, &
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loadCaseFile, &
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geometryFile, &
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getSolverWorkingDirectoryName, &
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getSolverJobName, &
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appendToOutFile
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use prec, only: &
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pInt, &
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pReal, &
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DAMASK_NaN
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use IO, only: &
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IO_isBlank, &
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IO_open_file, &
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IO_stringPos, &
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IO_stringValue, &
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IO_floatValue, &
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IO_intValue, &
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IO_error, &
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IO_lc, &
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IO_read_jobBinaryFile, &
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IO_write_jobBinaryFile
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use math
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use mesh, only : &
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res, &
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geomdim, &
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mesh_NcpElems
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use CPFEM, only: &
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CPFEM_initAll
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use FEsolving, only: &
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restartWrite, &
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restartInc
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use numerics, only: &
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rotation_tol, &
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mySpectralSolver
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use homogenization, only: &
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materialpoint_sizeResults, &
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materialpoint_results
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use DAMASK_spectral_Utilities, only: &
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boundaryCondition, &
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solutionState, &
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debugGeneral
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use DAMASK_spectral_SolverBasic
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#ifdef PETSc
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use DAMASK_spectral_SolverBasicPETSC
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use DAMASK_spectral_SolverAL
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#endif
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implicit none
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type loadCase
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real(pReal), dimension (3,3) :: rotation = math_I3 ! rotation of BC
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type(boundaryCondition) :: P, & ! stress BC
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deformation ! deformation BC (Fdot or L)
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real(pReal) :: time = 0.0_pReal, & ! length of increment
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temperature = 300.0_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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end type loadCase
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!--------------------------------------------------------------------------------------------------
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! variables related to information from load case and geom file
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real(pReal), dimension(9) :: temp_valueVector !> temporarily from loadcase file when reading in tensors
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logical, dimension(9) :: temp_maskVector !> temporarily from loadcase file when reading in tensors
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integer(pInt), parameter :: maxNchunksLoadcase = (1_pInt + 9_pInt)*3_pInt +& ! deformation, rotation, and stress
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(1_pInt + 1_pInt)*5_pInt +& ! time, (log)incs, temp, restartfrequency, and outputfrequency
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1_pInt, & ! dropguessing
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maxNchunksGeom = 7_pInt, & ! 4 identifiers, 3 values
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myUnit = 234_pInt
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integer(pInt), dimension(1_pInt + maxNchunksLoadcase*2_pInt) :: positions ! this is longer than needed for geometry parsing
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integer(pInt) :: &
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N_l = 0_pInt, &
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N_t = 0_pInt, &
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N_n = 0_pInt, &
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N_Fdot = 0_pInt ! number of Fourier points
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character(len=1024) :: &
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line
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!--------------------------------------------------------------------------------------------------
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! loop variables, convergence etc.
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real(pReal), dimension(3,3), parameter :: ones = 1.0_pReal, zeroes = 0.0_pReal
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real(pReal) :: time = 0.0_pReal, time0 = 0.0_pReal, timeinc = 1.0_pReal, timeinc_old = 0.0_pReal ! elapsed time, begin of interval, time interval, previous time interval
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real(pReal) :: guessmode
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real(pReal), dimension(3,3) :: temp33_Real
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integer(pInt) :: i, j, k, l, errorID
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integer(pInt) :: currentLoadcase = 0_pInt, inc, &
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totalIncsCounter = 0_pInt,&
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notConvergedCounter = 0_pInt, convergedCounter = 0_pInt
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character(len=6) :: loadcase_string
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type(loadCase), allocatable, dimension(:) :: loadCases
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type(solutionState) solres
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!--------------------------------------------------------------------------------------------------
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! init DAMASK (all modules)
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call CPFEM_initAll(temperature = 300.0_pReal, element = 1_pInt, IP= 1_pInt)
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write(6,'(a)') ''
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write(6,'(a)') ' <<<+- DAMASK_spectral_Driver init -+>>>'
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write(6,'(a)') ' $Id$'
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#include "compilation_info.f90"
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write(6,'(a)') ''
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!--------------------------------------------------------------------------------------------------
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! reading basic information from load case file and allocate data structure containing load cases
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call IO_open_file(myUnit,trim(loadCaseFile))
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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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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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N_l = N_l + 1_pInt
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case('fdot','dotf')
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N_Fdot = N_Fdot + 1_pInt
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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','logincrements','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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enddo
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100 if ((N_l + N_Fdot /= N_n) .or. (N_n /= N_t)) & ! sanity check
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call IO_error(error_ID=837_pInt,ext_msg = trim(loadCaseFile)) ! error message for incomplete loadcase
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allocate (loadCases(N_n))
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loadCases%P%myType='p'
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!--------------------------------------------------------------------------------------------------
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! reading the load case and assign values to the allocated data structure
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rewind(myUnit)
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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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currentLoadCase = currentLoadCase + 1_pInt
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positions = IO_stringPos(line,maxNchunksLoadcase)
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do i = 1_pInt,maxNchunksLoadcase
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select case (IO_lc(IO_stringValue(line,positions,i)))
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case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient') ! assign values for the deformation BC matrix
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if (IO_lc(IO_stringValue(line,positions,i)) == 'l'.or. & ! in case of given L, set flag to true
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IO_lc(IO_stringValue(line,positions,i)) == 'velocitygrad'.or.&
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IO_lc(IO_stringValue(line,positions,i)) == 'velgrad'.or.&
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IO_lc(IO_stringValue(line,positions,i)) == 'velocitygradient') then
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loadCases(currentLoadCase)%deformation%myType = 'l'
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else
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loadCases(currentLoadCase)%deformation%myType = 'fdot'
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endif
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forall (j = 1_pInt:9_pInt) temp_maskVector(j) = IO_stringValue(line,positions,i+j) /= '*'
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do j = 1_pInt,9_pInt
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if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,positions,i+j)
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enddo
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loadCases(currentLoadCase)%deformation%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))
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loadCases(currentLoadCase)%deformation%maskFloat = merge(ones,zeroes,&
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loadCases(currentLoadCase)%deformation%maskLogical)
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loadCases(currentLoadCase)%deformation%values = math_plain9to33(temp_valueVector)
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case('p','pk1','piolakirchhoff','stress')
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temp_valueVector = 0.0_pReal
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forall (j = 1_pInt:9_pInt) temp_maskVector(j) = IO_stringValue(line,positions,i+j) /= '*'
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do j = 1_pInt,9_pInt
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if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,positions,i+j)
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enddo
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loadCases(currentLoadCase)%P%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))
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loadCases(currentLoadCase)%P%maskFloat = merge(ones,zeroes,&
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loadCases(currentLoadCase)%P%maskLogical)
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loadCases(currentLoadCase)%P%values = math_plain9to33(temp_valueVector)
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case('t','time','delta') ! increment time
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loadCases(currentLoadCase)%time = IO_floatValue(line,positions,i+1_pInt)
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case('temp','temperature') ! starting temperature
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loadCases(currentLoadCase)%temperature = IO_floatValue(line,positions,i+1_pInt)
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case('n','incs','increments','steps') ! number of increments
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loadCases(currentLoadCase)%incs = IO_intValue(line,positions,i+1_pInt)
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case('logincs','logincrements','logsteps') ! number of increments (switch to log time scaling)
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loadCases(currentLoadCase)%incs = IO_intValue(line,positions,i+1_pInt)
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loadCases(currentLoadCase)%logscale = 1_pInt
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case('f','freq','frequency','outputfreq') ! frequency of result writings
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loadCases(currentLoadCase)%outputfrequency = IO_intValue(line,positions,i+1_pInt)
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case('r','restart','restartwrite') ! frequency of writing restart information
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loadCases(currentLoadCase)%restartfrequency = max(0_pInt,IO_intValue(line,positions,i+1_pInt))
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case('guessreset','dropguessing')
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loadCases(currentLoadCase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory
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case('euler') ! rotation of currentLoadCase given in euler angles
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l = 0_pInt ! assuming values given in radians
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k = 1_pInt ! assuming keyword indicating degree/radians
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select case (IO_lc(IO_stringValue(line,positions,i+1_pInt)))
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case('deg','degree')
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l = 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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k = 0_pInt ! immediately readingk in angles, assuming radians
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end select
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forall(j = 1_pInt:3_pInt) temp33_Real(j,1) = &
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IO_floatValue(line,positions,i+k+j) * real(l,pReal) * inRad
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loadCases(currentLoadCase)%rotation = math_EulerToR(temp33_Real(:,1))
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case('rotation','rot') ! assign values for the rotation of currentLoadCase matrix
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temp_valueVector = 0.0_pReal
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forall (j = 1_pInt:9_pInt) temp_valueVector(j) = IO_floatValue(line,positions,i+j)
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loadCases(currentLoadCase)%rotation = math_plain9to33(temp_valueVector)
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end select
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enddo; enddo
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101 close(myUnit)
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!--------------------------------------------------------------------------------------------------
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! consistency checks and output of load case
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loadCases(1)%followFormerTrajectory = .false. ! cannot guess along trajectory for first inc of first currentLoadCase
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errorID = 0_pInt
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checkLoadcases: do currentLoadCase = 1_pInt, size(loadCases)
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write (loadcase_string, '(i6)' ) currentLoadCase
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write(6,'(2x,a,i6)') 'load case: ', currentLoadCase
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if (.not. loadCases(currentLoadCase)%followFormerTrajectory) write(6,'(2x,a)') 'drop guessing along trajectory'
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if (loadCases(currentLoadCase)%deformation%myType=='l') then
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do j = 1_pInt, 3_pInt
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if (any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .true.) .and. &
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any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .false.)) errorID = 832_pInt ! each row should be either fully or not at all defined
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enddo
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write(6,'(2x,a)') 'velocity gradient:'
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else
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write(6,'(2x,a)') 'deformation gradient rate:'
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endif
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write (6,'(3(3(3x,f12.7,1x)/))',advance='no') merge(math_transpose33(loadCases(currentLoadCase)%deformation%values),&
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reshape(spread(DAMASK_NaN,1,9),[ 3,3]),transpose(loadCases(currentLoadCase)%deformation%maskLogical))
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write (6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'stress / GPa:',&
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1e-9_pReal*merge(math_transpose33(loadCases(currentLoadCase)%P%values),&
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reshape(spread(DAMASK_NaN,1,9),[ 3,3]),transpose(loadCases(currentLoadCase)%P%maskLogical))
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if (any(loadCases(currentLoadCase)%rotation /= math_I3)) &
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write (6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',&
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math_transpose33(loadCases(currentLoadCase)%rotation)
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write(6,'(2x,a,f12.6)') 'temperature:', loadCases(currentLoadCase)%temperature
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write(6,'(2x,a,f12.6)') 'time: ', loadCases(currentLoadCase)%time
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write(6,'(2x,a,i5)') 'increments: ', loadCases(currentLoadCase)%incs
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write(6,'(2x,a,i5)') 'output frequency: ', loadCases(currentLoadCase)%outputfrequency
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write(6,'(2x,a,i5)') 'restart frequency: ', loadCases(currentLoadCase)%restartfrequency
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if (any(loadCases(currentLoadCase)%P%maskLogical .eqv. loadCases(currentLoadCase)%deformation%maskLogical)) errorID = 831_pInt ! exclusive or masking only
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if (any(loadCases(currentLoadCase)%P%maskLogical .and. transpose(loadCases(currentLoadCase)%P%maskLogical) .and. &
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reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) &
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errorID = 838_pInt ! no rotation is allowed by stress BC
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if (any(abs(math_mul33x33(loadCases(currentLoadCase)%rotation,math_transpose33(loadCases(currentLoadCase)%rotation))&
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-math_I3) > reshape(spread(rotation_tol,1,9),[ 3,3]))&
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.or. abs(math_det33(loadCases(currentLoadCase)%rotation)) > 1.0_pReal + rotation_tol)&
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errorID = 846_pInt ! given rotation matrix contains strain
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if (loadCases(currentLoadCase)%time < 0.0_pReal) errorID = 834_pInt ! negative time increment
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if (loadCases(currentLoadCase)%incs < 1_pInt) errorID = 835_pInt ! non-positive incs count
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if (loadCases(currentLoadCase)%outputfrequency < 1_pInt) errorID = 836_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 checkLoadcases
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select case (myspectralsolver)
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case (DAMASK_spectral_SolverBasic_label)
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call basic_init()
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#ifdef PETSc
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case (DAMASK_spectral_SolverBasicPETSC_label)
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call BasicPETSC_init()
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case (DAMASK_spectral_SolverAL_label)
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call AL_init()
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#endif
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case default
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call IO_error(error_ID = 891, ext_msg = trim(myspectralsolver))
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end select
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!--------------------------------------------------------------------------------------------------
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! write header of output file
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if (appendToOutFile) then
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open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())//'.spectralOut',&
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form='UNFORMATTED', position='APPEND', status='OLD')
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else
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open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())//'.spectralOut',&
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form='UNFORMATTED',status='REPLACE')
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write(538) 'load', trim(loadCaseFile)
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write(538) 'workingdir', trim(getSolverWorkingDirectoryName())
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write(538) 'geometry', trim(geometryFile)
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write(538) 'resolution', res
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write(538) 'dimension', geomdim
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write(538) 'materialpoint_sizeResults', materialpoint_sizeResults
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write(538) 'loadcases', size(loadCases)
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write(538) 'frequencies', loadCases%outputfrequency ! one entry per currentLoadCase
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write(538) 'times', loadCases%time ! one entry per currentLoadCase
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write(538) 'logscales', loadCases%logscale
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write(538) 'increments', loadCases%incs ! one entry per currentLoadCase
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write(538) 'startingIncrement', restartInc - 1_pInt ! start with writing out the previous inc
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write(538) 'eoh' ! end of header
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write(538) materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:mesh_NcpElems) ! initial (non-deformed or read-in) results
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if (debugGeneral) write(6,'(a)') 'Header of result file written out'
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endif
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!--------------------------------------------------------------------------------------------------
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! loopping over loadcases
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loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases)
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time0 = time ! currentLoadCase start time
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if (loadCases(currentLoadCase)%followFormerTrajectory) then
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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 inc
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endif
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!--------------------------------------------------------------------------------------------------
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! loop oper incs defined in input file for current currentLoadCase
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incLooping: do inc = 1_pInt, loadCases(currentLoadCase)%incs
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totalIncsCounter = totalIncsCounter + 1_pInt
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!--------------------------------------------------------------------------------------------------
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! forwarding time
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timeinc_old = timeinc
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if (loadCases(currentLoadCase)%logscale == 0_pInt) then ! linear scale
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timeinc = loadCases(currentLoadCase)%time/loadCases(currentLoadCase)%incs ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used
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else
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if (currentLoadCase == 1_pInt) then ! 1st currentLoadCase of logarithmic scale
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if (inc == 1_pInt) then ! 1st inc of 1st currentLoadCase of logarithmic scale
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timeinc = loadCases(1)%time*(2.0_pReal**real( 1_pInt-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd
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else ! not-1st inc of 1st currentLoadCase of logarithmic scale
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timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1_pInt-loadCases(1)%incs ,pReal))
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endif
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else ! not-1st currentLoadCase of logarithmic scale
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timeinc = time0 *( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc,pReal)/&
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real(loadCases(currentLoadCase)%incs ,pReal))&
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-(1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( (inc-1_pInt),pReal)/&
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real(loadCases(currentLoadCase)%incs ,pReal)) )
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endif
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endif
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time = time + timeinc
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if(totalIncsCounter >= restartInc) then ! do calculations (otherwise just forwarding)
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!--------------------------------------------------------------------------------------------------
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! report begin of new increment
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write(6,'(a)') '##################################################################'
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write(6,'(A,I5.5,A,es12.5)') 'Increment ', totalIncsCounter, ' Time ',time
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select case(myspectralsolver)
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case (DAMASK_spectral_SolverBasic_label)
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solres = basic_solution (&
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guessmode,timeinc,timeinc_old, &
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P_BC = loadCases(currentLoadCase)%P, &
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F_BC = loadCases(currentLoadCase)%deformation, &
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temperature_bc = loadCases(currentLoadCase)%temperature, &
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rotation_BC = loadCases(currentLoadCase)%rotation)
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#ifdef PETSc
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case (DAMASK_spectral_SolverBasicPETSC_label)
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solres = BasicPETSC_solution (&
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guessmode,timeinc,timeinc_old, &
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P_BC = loadCases(currentLoadCase)%P, &
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F_BC = loadCases(currentLoadCase)%deformation, &
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temperature_bc = loadCases(currentLoadCase)%temperature, &
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rotation_BC = loadCases(currentLoadCase)%rotation)
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case (DAMASK_spectral_SolverAL_label)
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solres = AL_solution (&
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guessmode,timeinc,timeinc_old, &
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P_BC = loadCases(currentLoadCase)%P, &
|
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F_BC = loadCases(currentLoadCase)%deformation, &
|
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temperature_bc = loadCases(currentLoadCase)%temperature, &
|
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rotation_BC = loadCases(currentLoadCase)%rotation)
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|
#endif
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end select
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|
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write(6,'(a)') ''
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write(6,'(a)') '=================================================================='
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if(solres%converged) then
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|
convergedCounter = convergedCounter + 1_pInt
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|
write(6,'(A,I5.5,A)') 'increment ', totalIncsCounter, ' converged'
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|
else
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|
write(6,'(A,I5.5,A)') 'increment ', totalIncsCounter, ' NOT converged'
|
|
notConvergedCounter = notConvergedCounter + 1_pInt
|
|
endif
|
|
|
|
if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) then ! at output frequency
|
|
write(6,'(a)') ''
|
|
write(6,'(a)') '... writing results to file ......................................'
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|
write(538) materialpoint_results ! write result to file
|
|
endif
|
|
|
|
endif ! end calculation/forwarding
|
|
guessmode = 1.0_pReal ! keep guessing along former trajectory during same currentLoadCase
|
|
|
|
enddo incLooping
|
|
enddo loadCaseLooping
|
|
|
|
select case (myspectralsolver)
|
|
|
|
case (DAMASK_spectral_SolverBasic_label)
|
|
call basic_destroy()
|
|
#ifdef PETSc
|
|
case (DAMASK_spectral_SolverBasicPETSC_label)
|
|
call BasicPETSC_destroy()
|
|
|
|
case (DAMASK_spectral_SolverAL_label)
|
|
call AL_destroy()
|
|
#endif
|
|
end select
|
|
|
|
write(6,'(a)') ''
|
|
write(6,'(a)') '##################################################################'
|
|
write(6,'(i6.6,a,i6.6,a,f5.1,a)') convergedCounter, ' out of ', &
|
|
notConvergedCounter + convergedCounter, ' (', &
|
|
real(convergedCounter, pReal)/&
|
|
real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, &
|
|
' %) increments converged!'
|
|
close(538)
|
|
if (notConvergedCounter > 0_pInt) call quit(3_pInt)
|
|
call quit(0_pInt)
|
|
|
|
end program DAMASK_spectral_Driver
|
|
|
|
#include "spectral_quit.f90"
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