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DAMASK_EICMD
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using keywords to indicate geometry and loadcase 

enabled finetuning of FFTW
added some debugging options
reading in rotation of boundary conditions
using header in geometry file
corrected error in calculating tolerance for stress BC
polishing of output, variable declaration, and variable names
This commit is contained in:
Martin Diehl 2011-10-18 14:45:32 +00:00
parent 9a6977b024
commit 7746390688
1 changed files with 254 additions and 180 deletions
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394
code/DAMASK_spectral.f90
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@ -34,8 +34,9 @@
! !
!******************************************************************** !********************************************************************
! Usage: ! Usage:
! - start program with DAMASK_spectral PathToGeomFile/NameOfGeom.geom ! - start program with DAMASK_spectral
! PathToLoadFile/NameOfLoadFile.load ! -g (--geom, --geometry) PathToGeomFile/NameOfGeom.geom
! -l (--load, --loadcase) PathToLoadFile/NameOfLoadFile.load
! - PathToGeomFile will be the working directory ! - PathToGeomFile will be the working directory
! - make sure the file "material.config" exists in the working ! - make sure the file "material.config" exists in the working
! directory. For further configuration use "numerics.config" ! directory. For further configuration use "numerics.config"
@ -46,76 +47,86 @@ program DAMASK_spectral
use DAMASK_interface use DAMASK_interface
use prec, only: pInt, pReal use prec, only: pInt, pReal
use IO use IO
use debug, only: debug_Verbosity
use math use math
use mesh, only: mesh_ipCenterOfGravity use mesh, only: mesh_ipCenterOfGravity
use CPFEM, only: CPFEM_general, CPFEM_initAll use CPFEM, only: CPFEM_general, CPFEM_initAll
use numerics, only: err_div_tol, err_stress_tol, err_stress_tolrel,& use numerics, only: err_div_tol, err_stress_tol, err_stress_tolrel,&
relevantStrain, itmax, memory_efficient, DAMASK_NumThreadsInt relevantStrain, itmax, memory_efficient, DAMASK_NumThreadsInt,&
fftw_planner_flag, fftw_timelimit
use homogenization, only: materialpoint_sizeResults, materialpoint_results use homogenization, only: materialpoint_sizeResults, materialpoint_results
!$ use OMP_LIB ! the openMP function library !$ use OMP_LIB ! the openMP function library
implicit none implicit none
include 'include/fftw3.f' ! header file for fftw3 (declaring variables). Library files are also needed
! compile FFTW 3.2.2 with ./configure --enable-threads
! variables to read from loadcase and geom file ! variables to read from loadcase and geom file
real(pReal), dimension(9) :: valuevector ! stores information temporarily from loadcase file real(pReal), dimension(9) :: valueVector ! stores information temporarily from loadcase file
integer(pInt), parameter :: maxNchunksInput = 26 ! 5 identifiers, 18 values for the matrices and 3 scalars integer(pInt), parameter :: maxNchunksLoadcase = &
integer(pInt), dimension (1+maxNchunksInput*2) :: posInput (1_pInt + 9_pInt)*2_pInt + & ! deformation and stress
(1_pInt + 1_pInt)*4_pInt + & ! time, (log)incs, temp, and frequency
1_pInt + 1_pInt +2_pInt*3_pInt + & ! rotation, keyword (deg,rad), axis + value
1 ! dropguessing
integer(pInt), dimension (1 + maxNchunksLoadcase*2) :: posLoadcase
integer(pInt), parameter :: maxNchunksGeom = 7 ! 4 identifiers, 3 values integer(pInt), parameter :: maxNchunksGeom = 7 ! 4 identifiers, 3 values
integer(pInt), dimension (1+2*maxNchunksGeom) :: posGeom integer(pInt), dimension (1 + maxNchunksGeom*2) :: posGeom
integer(pInt) unit, N_l, N_s, N_t, N_n, N_freq, N_Fdot, N_temperature ! numbers of identifiers integer(pInt) :: myUnit, N_l, N_s, N_t, N_n, N_Fdot, headerLength ! numbers of identifiers
character(len=1024) path, line character(len=1024) :: path, line, keyword
logical gotResolution,gotDimension,gotHomogenization logical :: gotResolution, gotDimension, gotHomogenization
! variables storing information from loadcase file ! variables storing information from loadcase file
real(pReal) time, time0, timeinc ! elapsed time, begin of interval, time interval
real(pReal), dimension (:,:,:), allocatable :: bc_deformation, & ! applied velocity gradient or time derivative of deformation gradient real(pReal), dimension (:,:,:), allocatable :: bc_deformation, & ! applied velocity gradient or time derivative of deformation gradient
bc_stress ! stress BC (if applicable) bc_stress, & ! stress BC (if applicable)
bc_rotation ! rotation of BC (if applicable)
real(pReal), dimension(:), allocatable :: bc_timeIncrement, & ! length of increment real(pReal), dimension(:), allocatable :: bc_timeIncrement, & ! length of increment
bc_temperature ! isothermal starting conditions bc_temperature ! isothermal starting conditions
integer(pInt) N_Loadcases, step ! ToDo: rename?
integer(pInt), dimension(:), allocatable :: bc_steps, & ! number of steps integer(pInt), dimension(:), allocatable :: bc_steps, & ! number of steps
bc_frequency, & ! frequency of result writes bc_frequency, & ! frequency of result writes
bc_logscale ! linear/logaritmic time step flag bc_logscale ! linear/logaritmic time step flag
logical, dimension(:), allocatable :: followFormerTrajectory,& ! follow trajectory of former loadcase logical, dimension(:), allocatable :: bc_followFormerTrajectory,& ! follow trajectory of former loadcase
velGradApplied ! decide wether velocity gradient or fdot is given bc_velGradApplied ! decide wether velocity gradient or fdot is given
logical, dimension(:,:,:,:), allocatable :: bc_mask ! mask of boundary conditions logical, dimension(:,:,:,:), allocatable :: bc_mask ! mask of boundary conditions
logical, dimension(:,:,:), allocatable :: bc_maskvector ! linear mask of boundary conditions logical, dimension(:,:,:), allocatable :: bc_maskvector ! linear mask of boundary conditions
! variables storing information from geom file ! variables storing information from geom file
real(pReal) wgt real(pReal) :: wgt
real(pReal), dimension(3) :: geomdimension ! physical dimension of volume element in each direction real(pReal), dimension(3) :: geomdimension ! physical dimension of volume element in each direction
integer(pInt) homog ! homogenization scheme used integer(pInt) :: homog ! homogenization scheme used
integer(pInt), dimension(3) :: resolution ! resolution (number of Fourier points) in each direction integer(pInt), dimension(3) :: resolution ! resolution (number of Fourier points) in each direction
logical :: spectralPictureMode ! indicating 1 to 1 mapping of FP to microstructure
! stress etc. ! stress etc.
real(pReal), dimension(3,3) :: ones, zeroes, temp33_Real, & real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av, &
pstress, pstress_av, defgrad_av,&
defgradAim, defgradAimOld, defgradAimCorr,& defgradAim, defgradAimOld, defgradAimCorr,&
mask_stress, mask_defgrad, fDot mask_stress, mask_defgrad, fDot
real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current, s_prev, c_prev ! stiffness and compliance real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current, s_prev, c_prev ! stiffness and compliance
real(pReal), dimension(6) :: cstress ! cauchy stress real(pReal), dimension(6) :: cstress ! cauchy stress
real(pReal), dimension(6,6) :: dsde ! small strain stiffness real(pReal), dimension(6,6) :: dsde ! small strain stiffness
real(pReal), dimension(9,9) :: s_prev99, c_prev99 ! compliance and stiffness in matrix notation real(pReal), dimension(9,9) :: s_prev99, c_prev99 ! compliance and stiffness in matrix notation
real(pReal), dimension(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC)
integer(pInt) :: size_reduced ! number of stress BCs
! pointwise data
real(pReal), dimension(:,:,:,:,:), allocatable :: workfft, defgrad, defgradold real(pReal), dimension(:,:,:,:,:), allocatable :: workfft, defgrad, defgradold
real(pReal), dimension(:,:,:,:), allocatable :: coordinates real(pReal), dimension(:,:,:,:), allocatable :: coordinates
real(pReal), dimension(:,:,:), allocatable :: temperature real(pReal), dimension(:,:,:), allocatable :: temperature
real(pReal), dimension(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC)
integer(pInt) size_reduced ! number of stress BCs
! variables storing information for spectral method ! variables storing information for spectral method
complex(pReal) :: img
complex(pReal), dimension(3,3) :: temp33_Complex
real(pReal), dimension(3,3) :: xiDyad ! product of wave vectors real(pReal), dimension(3,3) :: xiDyad ! product of wave vectors
real(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat ! gamma operator (field) for spectral method real(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat ! gamma operator (field) for spectral method
real(pReal), dimension(:,:,:,:), allocatable :: xi ! wave vector field real(pReal), dimension(:,:,:,:), allocatable :: xi ! wave vector field
integer(pInt), dimension(3) :: k_s integer(pInt), dimension(3) :: k_s
integer*8, dimension(2) :: plan_fft ! plans for fftw (forward and backward) integer*8, dimension(2) :: fftw_plan ! plans for fftw (forward and backward)
integer*8 :: fftw_flag ! planner flag for fftw
! loop variables, convergence etc. ! loop variables, convergence etc.
real(pReal) guessmode, err_div, err_stress, p_hat_avg real(pReal) :: time, time0, timeinc ! elapsed time, begin of interval, time interval
integer(pInt) i, j, k, l, m, n, p real(pReal) :: guessmode, err_div, err_stress, p_hat_avg
integer(pInt) loadcase, ielem, iter, CPFEM_mode, ierr, not_converged_counter complex(pReal), parameter :: img = cmplx(0.0,1.0)
real(pReal), dimension(3,3), parameter :: ones = 1.0_pReal, zeroes = 0.0_pReal
complex(pReal), dimension(3,3) :: temp33_Complex
real(pReal), dimension(3,3) :: temp33_Real
integer(pInt) :: i, j, k, l, m, n, p
integer(pInt) :: N_Loadcases, loadcase, step, iter, ielem, CPFEM_mode, ierr, notConvergedCounter
logical errmatinv logical errmatinv
!Initializing !Initializing
@ -126,182 +137,173 @@ program DAMASK_spectral
print*, '$Id$' print*, '$Id$'
print*, '' print*, ''
unit = 234_pInt myUnit = 234_pInt
ones = 1.0_pReal; zeroes = 0.0_pReal
img = cmplx(0.0,1.0)
N_l = 0_pInt N_l = 0_pInt
N_s = 0_pInt N_Fdot = 0_pInt
N_t = 0_pInt N_t = 0_pInt
N_temperature = 0_pInt N_n = 0_pInt
time = 0.0_pReal time = 0.0_pReal
N_n = 0_pInt
N_freq = 0_pInt notConvergedCounter = 0_pInt
N_Fdot = 0_pInt
not_converged_counter = 0_pInt
gotResolution =.false.; gotDimension =.false.; gotHomogenization = .false.
resolution = 1_pInt resolution = 1_pInt
geomdimension = 0.0_pReal geomdimension = 0.0_pReal
if (command_argument_count() /= 4) call IO_error(102) ! check for correct number of given arguments
if (IargC() /= 2) call IO_error(102) ! check for correct number of given arguments ! Reading the loadcase file and allocate variables
! Reading the loadcase file and assign variables
path = getLoadcaseName() path = getLoadcaseName()
print '(a,/,a)', 'Loadcase: ',trim(path) !$OMP CRITICAL (write2out)
print '(a,/,a)', 'Workingdir: ',trim(getSolverWorkingDirectoryName()) print '(a)', '******************************************************'
print '(a,/,a)', 'SolverJobName: ',trim(getSolverJobName()) print '(a,a)', 'Working Directory: ',trim(getSolverWorkingDirectoryName())
print '(a,a)', 'Solver Job Name: ',trim(getSolverJobName())
!$OMP END CRITICAL (write2out)
if (.not. IO_open_file(myUnit,path)) call IO_error(30,ext_msg = trim(path))
if (.not. IO_open_file(unit,path)) call IO_error(30,ext_msg = trim(path)) rewind(myUnit)
rewind(unit)
do do
read(unit,'(a1024)',END = 101) line read(myUnit,'(a1024)',END = 100) line
if (IO_isBlank(line)) cycle ! skip empty lines if (IO_isBlank(line)) cycle ! skip empty lines
posInput = IO_stringPos(line,maxNchunksInput) posLoadcase = IO_stringPos(line,maxNchunksLoadcase)
do i = 1, maxNchunksInput, 1 do i = 1, maxNchunksLoadcase, 1 ! reading compulsory parameters for loadcase
select case (IO_lc(IO_stringValue(line,posInput,i))) select case (IO_lc(IO_stringValue(line,posLoadcase,i)))
case('l', 'velocitygrad') case('l', 'velocitygrad', 'velgrad')
N_l = N_l+1 N_l = N_l+1
case('fdot') case('fdot')
N_Fdot = N_Fdot+1 N_Fdot = N_Fdot+1
case('s', 'stress', 'pk1', 'piolakirchhoff')
N_s = N_s+1
case('t', 'time', 'delta') case('t', 'time', 'delta')
N_t = N_t+1 N_t = N_t+1
case('n', 'incs', 'increments', 'steps', 'logincs', 'logsteps') case('n', 'incs', 'increments', 'steps', 'logincs', 'logsteps')
N_n = N_n+1 N_n = N_n+1
case('f', 'freq', 'frequency')
N_freq = N_freq+1
case('temp','temperature')
N_temperature = N_temperature+1
end select end select
enddo ! count all identifiers to allocate memory and do sanity check enddo ! count all identifiers to allocate memory and do sanity check
enddo enddo
101 N_Loadcases = N_n 100 N_Loadcases = N_n
if ((N_l + N_Fdot /= N_n) .or. (N_n /= N_t)) & ! sanity check if ((N_l + N_Fdot /= N_n) .or. (N_n /= N_t)) & ! sanity check
call IO_error(31,ext_msg = trim(path)) ! error message for incomplete loadcase call IO_error(37,ext_msg = trim(path)) ! error message for incomplete loadcase
! allocate memory depending on lines in input file
allocate (bc_deformation(3,3,N_Loadcases)); bc_deformation = 0.0_pReal allocate (bc_deformation(3,3,N_Loadcases)); bc_deformation = 0.0_pReal
allocate (bc_stress(3,3,N_Loadcases)); bc_stress = 0.0_pReal allocate (bc_stress(3,3,N_Loadcases)); bc_stress = 0.0_pReal
allocate (bc_mask(3,3,2,N_Loadcases)); bc_mask = .false. allocate (bc_mask(3,3,2,N_Loadcases)); bc_mask = .false.
allocate (bc_maskvector(9,2,N_Loadcases)); bc_maskvector = .false. allocate (bc_maskvector(9,2,N_Loadcases)); bc_maskvector = .false.
allocate (velGradApplied(N_Loadcases)); velGradApplied = .false. allocate (bc_velGradApplied(N_Loadcases)); bc_velGradApplied = .false.
allocate (bc_timeIncrement(N_Loadcases)); bc_timeIncrement = 0.0_pReal allocate (bc_timeIncrement(N_Loadcases)); bc_timeIncrement = 0.0_pReal
allocate (bc_temperature(N_Loadcases)); bc_temperature = 300.0_pReal allocate (bc_temperature(N_Loadcases)); bc_temperature = 300.0_pReal
allocate (bc_steps(N_Loadcases)); bc_steps = 0_pInt allocate (bc_steps(N_Loadcases)); bc_steps = 0_pInt
allocate (bc_logscale(N_Loadcases)); bc_logscale = 0_pInt allocate (bc_logscale(N_Loadcases)); bc_logscale = 0_pInt
allocate (bc_frequency(N_Loadcases)); bc_frequency = 1_pInt allocate (bc_frequency(N_Loadcases)); bc_frequency = 1_pInt
allocate (followFormerTrajectory(N_Loadcases)); followFormerTrajectory = .true. allocate (bc_followFormerTrajectory(N_Loadcases)); bc_followFormerTrajectory = .true.
allocate (bc_rotation(3,3,N_Loadcases)); bc_rotation = 0.0_pReal
rewind(unit) rewind(myUnit)
loadcase = 0_pInt loadcase = 0_pInt
do do
read(unit,'(a1024)',END = 200) line read(myUnit,'(a1024)',END = 101) line
if (IO_isBlank(line)) cycle ! skip empty lines if (IO_isBlank(line)) cycle ! skip empty lines
loadcase = loadcase + 1 loadcase = loadcase + 1
posInput = IO_stringPos(line,maxNchunksInput) bc_rotation(:,:,loadcase) = math_I3 ! assume no rotation, overwrite later in case rotation of loadcase is given
do j = 1,maxNchunksInput,2 posLoadcase = IO_stringPos(line,maxNchunksLoadcase)
select case (IO_lc(IO_stringValue(line,posInput,j))) do j = 1,maxNchunksLoadcase
select case (IO_lc(IO_stringValue(line,posLoadcase,j)))
case('fdot','l','velocitygrad') ! assign values for the deformation BC matrix case('fdot','l','velocitygrad') ! assign values for the deformation BC matrix
velGradApplied(loadcase) = (IO_lc(IO_stringValue(line,posInput,j)) == 'l' .or. & bc_velGradApplied(loadcase) = (IO_lc(IO_stringValue(line,posLoadcase,j)) == 'l' .or. &
IO_lc(IO_stringValue(line,posInput,j)) == 'velocitygrad') ! in case of given L, set flag to true IO_lc(IO_stringValue(line,posLoadcase,j)) == 'velocitygrad') ! in case of given L, set flag to true
valuevector = 0.0_pReal valueVector = 0.0_pReal
forall (k = 1:9) bc_maskvector(k,1,loadcase) = IO_stringValue(line,posInput,j+k) /= '*' forall (k = 1:9) bc_maskvector(k,1,loadcase) = IO_stringValue(line,posLoadcase,j+k) /= '*'
do k = 1,9 do k = 1,9
if (bc_maskvector(k,1,loadcase)) valuevector(k) = IO_floatValue(line,posInput,j+k) if (bc_maskvector(k,1,loadcase)) valueVector(k) = IO_floatValue(line,posLoadcase,j+k)
enddo enddo
bc_mask(:,:,1,loadcase) = transpose(reshape(bc_maskvector(1:9,1,loadcase),(/3,3/))) bc_mask(:,:,1,loadcase) = transpose(reshape(bc_maskvector(1:9,1,loadcase),(/3,3/)))
bc_deformation(:,:,loadcase) = math_plain9to33(valuevector) bc_deformation(:,:,loadcase) = math_plain9to33(valueVector)
case('s', 'stress', 'pk1', 'piolakirchhoff') case('s', 'stress', 'pk1', 'piolakirchhoff')
valuevector = 0.0_pReal valueVector = 0.0_pReal
forall (k = 1:9) bc_maskvector(k,2,loadcase) = IO_stringValue(line,posInput,j+k) /= '*' forall (k = 1:9) bc_maskvector(k,2,loadcase) = IO_stringValue(line,posLoadcase,j+k) /= '*'
do k = 1,9 do k = 1,9
if (bc_maskvector(k,2,loadcase)) valuevector(k) = IO_floatValue(line,posInput,j+k) ! assign values for the bc_stress matrix if (bc_maskvector(k,2,loadcase)) valueVector(k) = IO_floatValue(line,posLoadcase,j+k) ! assign values for the bc_stress matrix
enddo enddo
bc_mask(:,:,2,loadcase) = transpose(reshape(bc_maskvector(1:9,2,loadcase),(/3,3/))) bc_mask(:,:,2,loadcase) = transpose(reshape(bc_maskvector(1:9,2,loadcase),(/3,3/)))
bc_stress(:,:,loadcase) = math_plain9to33(valuevector) bc_stress(:,:,loadcase) = math_plain9to33(valueVector)
case('t','time','delta') ! increment time case('t','time','delta') ! increment time
bc_timeIncrement(loadcase) = IO_floatValue(line,posInput,j+1) bc_timeIncrement(loadcase) = IO_floatValue(line,posLoadcase,j+1)
case('temp','temperature') ! starting temperature case('temp','temperature') ! starting temperature
bc_temperature(loadcase) = IO_floatValue(line,posInput,j+1) bc_temperature(loadcase) = IO_floatValue(line,posLoadcase,j+1)
case('n','incs','increments','steps') ! bc_steps case('n','incs','increments','steps') ! bc_steps
bc_steps(loadcase) = IO_intValue(line,posInput,j+1) bc_steps(loadcase) = IO_intValue(line,posLoadcase,j+1)
case('logincs','logsteps') ! true, if log scale case('logincs','logsteps') ! true, if log scale
bc_steps(loadcase) = IO_intValue(line,posInput,j+1) bc_steps(loadcase) = IO_intValue(line,posLoadcase,j+1)
bc_logscale(loadcase) = 1_pInt bc_logscale(loadcase) = 1_pInt
case('f','freq','frequency') ! frequency of result writings case('f','freq','frequency') ! frequency of result writings
bc_frequency(loadcase) = IO_intValue(line,posInput,j+1) bc_frequency(loadcase) = IO_intValue(line,posLoadcase,j+1)
case('guessreset','dropguessing') case('guessreset','dropguessing')
followFormerTrajectory(loadcase) = .false. ! do not continue to predict deformation along former trajectory bc_followFormerTrajectory(loadcase) = .false. ! do not continue to predict deformation along former trajectory
case('rotation','rot','euler')
p = 0_pInt ! assuming values given in radians
k = 1_pInt ! assuming keyword indicating degree/radians
select case (IO_lc(IO_stringValue(line,posLoadcase,j+1)))
case('deg','degree')
p = 1_pInt ! for conversion from degree to radian
case('rad','radian')
case default
k = 0_pInt ! imediately reading in angles, assuming radians
end select
do l = 0,4,2 ! looping to find keywords
select case (IO_lc(IO_stringValue(line,posLoadcase,j+1 +k +l)))
case('x')
temp33_Real(1,1) = IO_floatValue(line,posLoadcase,j+1 +k +l +1) * real(p,pReal) * inRad
case('y')
temp33_Real(2,1) = IO_floatValue(line,posLoadcase,j+1 +k +l +1) * real(p,pReal) * inRad
case('z')
temp33_Real(3,1) = IO_floatValue(line,posLoadcase,j+1 +k +l +1) * real(p,pReal) * inRad
end select
enddo
bc_rotation(:,:,loadcase) = math_EulerToR(temp33_Real(:,1))
end select end select
enddo; enddo enddo; enddo
200 close(unit) 101 close(myUnit)
if (followFormerTrajectory(1)) then
call IO_warning(33) ! cannot guess along trajectory for first step of first loadcase
followFormerTrajectory(1) = .false.
endif
do loadcase = 1, N_Loadcases ! consistency checks and output
print *, '------------------------------------------------------'
print '(a,i5)', 'Loadcase:', loadcase
if (.not. followFormerTrajectory(loadcase)) &
print '(a)', 'drop guessing along trajectory'
if (any(bc_mask(:,:,1,loadcase) .eqv. bc_mask(:,:,2,loadcase)))& ! exclusive or masking only
call IO_error(31,loadcase)
if (any(bc_mask(1:3,1:3,2,loadcase).and.transpose(bc_mask(1:3,1:3,2,loadcase)).and.&
reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/))))&
call IO_error(38,loadcase)
if (velGradApplied(loadcase)) then
do j = 1, 3
if (any(bc_mask(j,:,1,loadcase) .eqv. .true.) .and.&
any(bc_mask(j,:,1,loadcase) .eqv. .false.)) call IO_error(32,loadcase) ! each line should be either fully or not at all defined
enddo
print '(a,/,3(3(f12.6,x)/))','L:' ,math_transpose3x3(bc_deformation(:,:,loadcase))
print '(a,/,3(3(l,x)/))', 'bc_mask for L:',transpose(bc_mask(:,:,1,loadcase))
else
print '(a,/,3(3(f12.6,x)/))','Fdot:' ,math_transpose3x3(bc_deformation(:,:,loadcase))
print '(a,/,3(3(l,x)/))', 'bc_mask for Fdot:',transpose(bc_mask(:,:,1,loadcase))
endif
print '(a,/,3(3(f12.6,x)/))','bc_stress/MPa:',math_transpose3x3(bc_stress(:,:,loadcase))*1e-6
print '(a,/,3(3(l,x)/))', 'bc_mask for stress:' ,transpose(bc_mask(:,:,2,loadcase))
if (bc_timeIncrement(loadcase) < 0.0_pReal) call IO_error(34,loadcase) ! negative time increment
print '(a,f12.6)','temperature: ',bc_temperature(loadcase)
print '(a,f12.6)','time: ',bc_timeIncrement(loadcase)
if (bc_steps(loadcase) < 1_pInt) call IO_error(35,loadcase) ! non-positive increment count
print '(a,i6)','incs: ',bc_steps(loadcase)
if (bc_frequency(loadcase) < 1_pInt) call IO_error(36,loadcase) ! non-positive result frequency
print '(a,i6)','freq: ',bc_frequency(loadcase)
enddo
!read header of geom file to get the information needed before the complete geom file is intepretated by mesh.f90 !read header of geom file to get the information needed before the complete geom file is intepretated by mesh.f90
gotResolution =.false.
gotDimension =.false.
gotHomogenization = .false.
spectralPictureMode = .false.
path = getModelName() path = getModelName()
print *, '------------------------------------------------------' !$OMP CRITICAL (write2out)
print '(a,a)', 'GeomName: ',trim(path) print '(a)', '******************************************************'
if (.not. IO_open_file(unit,trim(path)//InputFileExtension)) call IO_error(101,ext_msg = trim(path)//InputFileExtension) print '(a,a)', 'Geom File Name: ',trim(path)//'.geom'
print '(a)', '------------------------------------------------------'
!$OMP END CRITICAL (write2out)
if (.not. IO_open_file(myUnit,trim(path)//InputFileExtension))&
call IO_error(101,ext_msg = trim(path)//InputFileExtension)
rewind(unit) rewind(myUnit)
do read(myUnit,'(a1024)') line
read(unit,'(a1024)',END = 100) line posGeom = IO_stringPos(line,2)
if (IO_isBlank(line)) cycle ! skip empty lines keyword = IO_lc(IO_StringValue(line,posGeom,2))
if (keyword(1:4) == 'head') then
headerLength = IO_intValue(line,posGeom,1) + 1_pInt
else
call IO_error(42)
endif
rewind(myUnit)
do i = 1, headerLength
read(myUnit,'(a1024)') line
posGeom = IO_stringPos(line,maxNchunksGeom) posGeom = IO_stringPos(line,maxNchunksGeom)
select case ( IO_lc(IO_StringValue(line,posGeom,1)) ) select case ( IO_lc(IO_StringValue(line,posGeom,1)) )
case ('dimension') case ('dimension')
gotDimension = .true. gotDimension = .true.
do i = 2,6,2 do j = 2,6,2
select case (IO_lc(IO_stringValue(line,posGeom,i))) select case (IO_lc(IO_stringValue(line,posGeom,j)))
case('x') case('x')
geomdimension(1) = IO_floatValue(line,posGeom,i+1) geomdimension(1) = IO_floatValue(line,posGeom,j+1)
case('y') case('y')
geomdimension(2) = IO_floatValue(line,posGeom,i+1) geomdimension(2) = IO_floatValue(line,posGeom,j+1)
case('z') case('z')
geomdimension(3) = IO_floatValue(line,posGeom,i+1) geomdimension(3) = IO_floatValue(line,posGeom,j+1)
end select end select
enddo enddo
case ('homogenization') case ('homogenization')
@ -309,28 +311,77 @@ program DAMASK_spectral
homog = IO_intValue(line,posGeom,2) homog = IO_intValue(line,posGeom,2)
case ('resolution') case ('resolution')
gotResolution = .true. gotResolution = .true.
do i = 2,6,2 do j = 2,6,2
select case (IO_lc(IO_stringValue(line,posGeom,i))) select case (IO_lc(IO_stringValue(line,posGeom,j)))
case('a') case('a')
resolution(1) = IO_intValue(line,posGeom,i+1) resolution(1) = IO_intValue(line,posGeom,j+1)
case('b') case('b')
resolution(2) = IO_intValue(line,posGeom,i+1) resolution(2) = IO_intValue(line,posGeom,j+1)
case('c') case('c')
resolution(3) = IO_intValue(line,posGeom,i+1) resolution(3) = IO_intValue(line,posGeom,j+1)
end select end select
enddo enddo
case ('picture')
spectralPictureMode = .true.
end select end select
if (gotDimension .and. gotHomogenization .and. gotResolution) exit
enddo enddo
100 close(unit) close(myUnit)
if (.not.(gotDimension .and. gotHomogenization .and. gotResolution)) call IO_error(45)
if(mod(resolution(1),2_pInt)/=0_pInt .or.& if(mod(resolution(1),2_pInt)/=0_pInt .or.&
mod(resolution(2),2_pInt)/=0_pInt .or.& mod(resolution(2),2_pInt)/=0_pInt .or.&
(mod(resolution(3),2_pInt)/=0_pInt .and. resolution(3)/= 1_pInt)) call IO_error(103) (mod(resolution(3),2_pInt)/=0_pInt .and. resolution(3)/= 1_pInt)) call IO_error(103)
print '(a,/,i5,i5,i5)','resolution a b c:', resolution !$OMP CRITICAL (write2out)
print '(a,/,i12,i12,i12)','resolution a b c:', resolution
print '(a,/,f12.5,f12.5,f12.5)','dimension x y z:', geomdimension print '(a,/,f12.5,f12.5,f12.5)','dimension x y z:', geomdimension
print '(a,i4)','homogenization: ',homog print '(a,i5)','homogenization: ',homog
print '(a,L)','spectralPictureMode: ',spectralPictureMode
print '(a)', '******************************************************'
print '(a,a)','Loadcase File Name: ',trim(getLoadcaseName())
if (bc_followFormerTrajectory(1)) then
call IO_warning(33) ! cannot guess along trajectory for first step of first loadcase
bc_followFormerTrajectory(1) = .false.
endif
! consistency checks and output of loadcase
do loadcase = 1, N_Loadcases
print '(a)', '------------------------------------------------------'
print '(a,i5)', 'Loadcase: ', loadcase
if (.not. bc_followFormerTrajectory(loadcase)) &
print '(a)', 'Drop Guessing Along Trajectory'
if (any(bc_mask(:,:,1,loadcase) .eqv. bc_mask(:,:,2,loadcase)))& ! exclusive or masking only
call IO_error(31,loadcase)
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
reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/))))&
call IO_error(38,loadcase)
if (bc_velGradApplied(loadcase)) then
do j = 1, 3
if (any(bc_mask(j,:,1,loadcase) .eqv. .true.) .and.&
any(bc_mask(j,:,1,loadcase) .eqv. .false.)) call IO_error(32,loadcase) ! each line should be either fully or not at all defined
enddo
print '(a,/,3(3(f12.6,x)/))','Velocity Gradient:', merge(math_transpose3x3(bc_deformation(:,:,loadcase)),&
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
transpose(bc_mask(:,:,1,loadcase)))
else
print '(a,/,3(3(f12.6,x)/))','Change of Deformation Gradient:', merge(math_transpose3x3(bc_deformation(:,:,loadcase)),&
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
transpose(bc_mask(:,:,1,loadcase)))
endif
print '(a,/,3(3(f12.6,x)/))','Stress Boundary Condition/MPa:',merge(math_transpose3x3(bc_stress(:,:,loadcase)),&
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
transpose(bc_mask(:,:,2,loadcase)))*1e-6
if (any(bc_rotation(:,:,loadcase)/=math_I3)) &
print '(a,/,3(3(f12.6,x)/))','Rotation of BCs:',math_transpose3x3(bc_rotation(:,:,loadcase))
if (bc_timeIncrement(loadcase) < 0.0_pReal) call IO_error(34,loadcase) ! negative time increment
print '(a,f12.6)','Temperature: ',bc_temperature(loadcase)
print '(a,f12.6)','Time: ',bc_timeIncrement(loadcase)
if (bc_steps(loadcase) < 1_pInt) call IO_error(35,loadcase) ! non-positive increment count
print '(a,i5)','Increments: ',bc_steps(loadcase)
if (bc_frequency(loadcase) < 1_pInt) call IO_error(36,loadcase) ! non-positive result frequency
print '(a,i5)','Freq. of Output: ',bc_frequency(loadcase)
enddo
print '(a)', '******************************************************'
!$OMP END CRITICAL (write2out)
allocate (defgrad ( resolution(1),resolution(2),resolution(3),3,3)); defgrad = 0.0_pReal allocate (defgrad ( resolution(1),resolution(2),resolution(3),3,3)); defgrad = 0.0_pReal
allocate (defgradold ( resolution(1),resolution(2),resolution(3),3,3)); defgradold = 0.0_pReal allocate (defgradold ( resolution(1),resolution(2),resolution(3),3,3)); defgradold = 0.0_pReal
@ -345,6 +396,7 @@ program DAMASK_spectral
! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field ! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field
call CPFEM_initAll(bc_temperature(1),1_pInt,1_pInt) call CPFEM_initAll(bc_temperature(1),1_pInt,1_pInt)
ielem = 0_pInt ielem = 0_pInt
c_current = 0.0_pReal c_current = 0.0_pReal
do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)
@ -358,6 +410,12 @@ program DAMASK_spectral
c0_reference = c_current * wgt ! linear reference material stiffness c0_reference = c_current * wgt ! linear reference material stiffness
c_prev = c0_reference c_prev = c0_reference
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) do k = 1, resolution(3) ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around)
k_s(3) = k-1 k_s(3) = k-1
if(k > resolution(3)/2+1) k_s(3) = k_s(3)-resolution(3) if(k > resolution(3)/2+1) k_s(3) = k_s(3)-resolution(3)
@ -409,12 +467,28 @@ program DAMASK_spectral
call dfftw_plan_with_nthreads(DAMASK_NumThreadsInt) call dfftw_plan_with_nthreads(DAMASK_NumThreadsInt)
endif endif
call dfftw_plan_many_dft_r2c(plan_fft(1),3,(/resolution(1),resolution(2),resolution(3)/),9,& !call dfftw_timelimit(fftw_timelimit)
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
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,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_PATIENT) 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(plan_fft(2),3,(/resolution(1),resolution(2),resolution(3)/),9,& 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+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_PATIENT) workfft,(/resolution(1) +2,resolution(2),resolution(3)/),1,(resolution(1) +2)*resolution(2)*resolution(3),fftw_flag)
!$OMP CRITICAL (write2out)
if (debug_verbosity > 1) then
write (6,*) 'FFTW initialized'
endif
! write header of output file ! write header of output file
open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())& open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())&
@ -435,6 +509,7 @@ program DAMASK_spectral
write(538), 'eoh' ! end of header write(538), 'eoh' ! end of header
write(538) materialpoint_results(:,1,:) ! initial (non-deformed) results write(538) materialpoint_results(:,1,:) ! initial (non-deformed) results
!$OMP END CRITICAL (write2out)
! Initialization done ! Initialization done
!************************************************************* !*************************************************************
@ -443,7 +518,7 @@ program DAMASK_spectral
!************************************************************* !*************************************************************
time0 = time ! loadcase start time time0 = time ! loadcase start time
if (followFormerTrajectory(loadcase)) then ! continue to guess along former trajectory where applicable if (bc_followFormerTrajectory(loadcase)) then ! continue to guess along former trajectory where applicable
guessmode = 1.0_pReal guessmode = 1.0_pReal
else else
guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first step guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first step
@ -475,7 +550,7 @@ program DAMASK_spectral
endif endif
time = time + timeinc time = time + timeinc
if (velGradApplied(loadcase)) & ! calculate fDot from given L and current F if (bc_velGradApplied(loadcase)) & ! calculate fDot from given L and current F
fDot = math_mul33x33(bc_deformation(1:3,1:3,loadcase), defgradAim) fDot = math_mul33x33(bc_deformation(1:3,1:3,loadcase), defgradAim)
!winding forward of deformation aim !winding forward of deformation aim
@ -488,7 +563,7 @@ program DAMASK_spectral
! update local deformation gradient ! update local deformation gradient
do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)
temp33_Real = defgrad(i,j,k,:,:) temp33_Real = defgrad(i,j,k,:,:)
if (velGradApplied(loadcase)) & ! use velocity gradient to calculate new deformation gradient (if not guessing) 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)) 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 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... + guessmode * (defgrad(i,j,k,1:3,1:3) - defgradold(i,j,k,1:3,1:3))& ! guessing...
@ -577,7 +652,6 @@ program DAMASK_spectral
if(size_reduced > 0_pInt) then ! calculate stress BC if applied if(size_reduced > 0_pInt) then ! calculate stress BC if applied
err_stress = maxval(abs(mask_stress * (pstress_av - bc_stress(1:3,1:3,loadcase)))) ! maximum deviaton (tensor norm not applicable) err_stress = maxval(abs(mask_stress * (pstress_av - bc_stress(1:3,1:3,loadcase)))) ! maximum deviaton (tensor norm not applicable)
err_stress_tol = maxval(abs(mask_defgrad * pstress_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent err_stress_tol = maxval(abs(mask_defgrad * pstress_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent
err_stress_tol = err_stress_tol * err_stress_tolrel ! weighting by relative criterion
print '(A,/)', '== Correcting Deformation Gradient to Fullfill BCs =========' print '(A,/)', '== Correcting Deformation Gradient to Fullfill BCs ========='
print '(2(a,E10.5)/)', 'Error Stress = ',err_stress, ', Tol. = ', err_stress_tol print '(2(a,E10.5)/)', 'Error Stress = ',err_stress, ', Tol. = ', err_stress_tol
defgradAimCorr = - math_mul3333xx33(s_prev, ((pstress_av - bc_stress(1:3,1:3,loadcase)))) ! residual on given stress components defgradAimCorr = - math_mul3333xx33(s_prev, ((pstress_av - bc_stress(1:3,1:3,loadcase)))) ! residual on given stress components
@ -586,7 +660,7 @@ program DAMASK_spectral
print '(a,x,f12.7,/)' , 'Determinant of Deformation Aim: ', math_det3x3(defgradAim) print '(a,x,f12.7,/)' , 'Determinant of Deformation Aim: ', math_det3x3(defgradAim)
endif endif
print '(A,/)', '== Calculating Equilibrium Using Spectral Method ===========' print '(A,/)', '== Calculating Equilibrium Using Spectral Method ==========='
call dfftw_execute_dft_r2c(plan_fft(1),workfft,workfft) ! FFT of pstress call dfftw_execute_dft_r2c(fftw_plan(1),workfft,workfft) ! FFT of pstress
p_hat_avg = sqrt(maxval (math_eigenvalues3x3(math_mul33x33(workfft(1,1,1,1:3,1:3),& ! L_2 norm of average stress in fourier space, 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,
math_transpose3x3(workfft(1,1,1,1:3,1:3)))))) ! ignore imaginary part as it is always zero for real only input)) math_transpose3x3(workfft(1,1,1,1:3,1:3)))))) ! ignore imaginary part as it is always zero for real only input))
@ -635,7 +709,7 @@ program DAMASK_spectral
workfft(1,1,1,:,:) = defgrad_av - math_I3 ! zero frequency (real part) workfft(1,1,1,:,:) = defgrad_av - math_I3 ! zero frequency (real part)
workfft(2,1,1,:,:) = 0.0_pReal ! zero frequency (imaginary part) workfft(2,1,1,:,:) = 0.0_pReal ! zero frequency (imaginary part)
call dfftw_execute_dft_c2r(plan_fft(2),workfft,workfft) call dfftw_execute_dft_c2r(fftw_plan(2),workfft,workfft)
defgrad = defgrad + workfft(1:resolution(1),:,:,:,:)*wgt defgrad = defgrad + workfft(1:resolution(1),:,:,:,:)*wgt
do m = 1,3; do n = 1,3 do m = 1,3; do n = 1,3
defgrad_av(m,n) = sum(defgrad(:,:,:,m,n))*wgt defgrad_av(m,n) = sum(defgrad(:,:,:,m,n))*wgt
@ -650,20 +724,20 @@ program DAMASK_spectral
if (mod(step,bc_frequency(loadcase)) == 0_pInt) & ! at output frequency if (mod(step,bc_frequency(loadcase)) == 0_pInt) & ! at output frequency
write(538) materialpoint_results(:,1,:) ! write result to file write(538) materialpoint_results(:,1,:) ! write result to file
if(err_div<err_div_tol .and. err_stress<err_stress_tol) then 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 ==============' print '(2(A,I5.5),A,/)', '== Step = ',step, ' of Loadcase = ',loadcase, ' Converged =============='
else else
print '(2(A,I5.5),A,/)', '== Step = ',step, ' of Loadcase = ',loadcase, ' NOT Converged ==========' print '(2(A,I5.5),A,/)', '== Step = ',step, ' of Loadcase = ',loadcase, ' NOT Converged =========='
not_converged_counter = not_converged_counter + 1 notConvergedCounter = notConvergedCounter + 1
endif endif
enddo ! end looping over steps in current loadcase enddo ! end looping over steps in current loadcase
deallocate(c_reduced) deallocate(c_reduced)
deallocate(s_reduced) deallocate(s_reduced)
enddo ! end looping over loadcases enddo ! end looping over loadcases
print '(A,/)', '############################################################' print '(A,/)', '############################################################'
print '(a,i5.5,a)', 'A Total of ', not_converged_counter, ' Steps did not Converge!' print '(a,i5.5,a)', 'A Total of ', notConvergedCounter, ' Steps did not Converge!'
close(538) close(538)
call dfftw_destroy_plan(plan_fft(1)); call dfftw_destroy_plan(plan_fft(2)) call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2))
end program DAMASK_spectral end program DAMASK_spectral