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DAMASK_EICMD
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mainly fixed error in output of spectral results (1:N,…) instead of (N,…) 

rearranged some logic here and there.

(hopefully) improved readability of debug/standard output.

restarting logic would need some discussion with Martin/Krishna still…
This commit is contained in:
Philip Eisenlohr 2011-12-04 10:01:32 +00:00
parent 9d3f7b8d3d
commit efadf9f728
2 changed files with 165 additions and 155 deletions
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289
code/DAMASK_spectral.f90
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@ -90,28 +90,29 @@ program DAMASK_spectral
maskStress
logical, dimension(9) :: maskStressVector ! linear mask of boundary conditions
end type
type(bc_type), allocatable, dimension(:) :: bc
type(bc_type) :: bc_init
character(len=3) :: loadcase_string
type(bc_type), allocatable, dimension(:) :: bc
type(bc_type) :: bc_init
character(len=3) :: loadcase_string
! variables storing information from geom file
real(pReal) :: wgt
real(pReal), dimension(3) :: geomdimension = 0.0_pReal ! physical dimension of volume element in each direction
integer(pInt) :: homog ! homogenization scheme used
integer(pInt), dimension(3) :: res = 1_pInt ! resolution (number of Fourier points) in each direction
logical :: spectralPictureMode = .false. ! indicating 1 to 1 mapping of FP to microstructure
real(pReal) :: wgt
real(pReal), dimension(3) :: geomdimension = 0.0_pReal ! physical dimension of volume element per direction
integer(pInt) :: Npoints,& ! number of Fourier points
homog ! homogenization scheme used
integer(pInt), dimension(3) :: res = 1_pInt ! resolution (number of Fourier points) in each direction
logical :: spectralPictureMode = .false. ! indicating 1 to 1 mapping of FP to microstructure
! stress, stiffness and compliance average etc.
real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av, &
defgradAim = math_I3, defgradAimOld= math_I3, defgradAimCorr= math_I3,&
mask_stress, mask_defgrad, fDot, &
pstress_av_load, defgradAim_lab ! quantities rotated to other coordinate system
real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current = 0.0_pReal, s_prev, c_prev ! stiffness and compliance
real(pReal), dimension(6) :: cstress ! cauchy stress
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(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC)
integer(pInt) :: size_reduced = 0.0_pReal ! number of stress BCs
real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av, &
defgradAim = math_I3, defgradAimOld= math_I3, defgradAimCorr= math_I3,&
mask_stress, mask_defgrad, fDot, &
pstress_av_load, defgradAim_lab ! quantities rotated to other coordinate system
real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current = 0.0_pReal, s_prev, c_prev ! stiffness and compliance
real(pReal), dimension(6) :: cstress ! cauchy stress
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(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC)
integer(pInt) :: size_reduced = 0.0_pReal ! number of stress BCs
! pointwise data
real(pReal), dimension(:,:,:,:,:), allocatable :: workfft, defgrad, defgradold
@ -132,36 +133,35 @@ program DAMASK_spectral
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) :: i, j, k, l, m, n, p, errorID
integer(pInt) :: N_Loadcases, loadcase, step, iter, ielem, CPFEM_mode, &
ierr, notConvergedCounter = 0_pInt, totalStepsCounter = 0_pInt
logical :: errmatinv, regrid = .false.
real(pReal) :: defgradDet, defgradDetMax, defgradDetMin
real(pReal) :: correctionFactor
! debuging variables
! --- debugging variables
real(pReal), dimension(:,:,:,:), allocatable :: divergence
real(pReal) :: p_real_avg, err_div_max, err_real_div_avg, err_real_div_max
logical :: debugGeneral = .false., debugDivergence = .false., debugRestart = .false.
! initialize default value for loadcase
! --- initialize default value for loadcase
bc_init%deformation = zeroes; bc_init%stress = zeroes; bc_init%rotation = zeroes
bc_init%timeIncrement = 0.0_pReal; bc_init%temperature = 300.0_pReal
bc_init%steps = 0_pInt; bc_init%logscale = 0_pInt
bc_init%outputfrequency = 1_pInt; bc_init%restartfrequency = 1_pInt
bc_init%maskDeformation = .false.; bc_init%maskStress = .false.
bc_init%maskStressVector = .false.; bc_init%velGradApplied = .false.
bc_init%timeIncrement = 0.0_pReal; bc_init%temperature = 300.0_pReal
bc_init%steps = 0_pInt; bc_init%logscale = 0_pInt
bc_init%outputfrequency = 1_pInt; bc_init%restartfrequency = 1_pInt
bc_init%maskDeformation = .false.; bc_init%maskStress = .false.
bc_init%maskStressVector = .false.; bc_init%velGradApplied = .false.
bc_init%followFormerTrajectory = .true.
bc_init%rotation = math_I3 ! assume no rotation
! Initializing model size independed parameters
! --- initializing model size independed parameters
!$ call omp_set_num_threads(DAMASK_NumThreadsInt) ! set number of threads for parallel execution set by DAMASK_NUM_THREADS
if (.not.(command_argument_count()==4 .or. command_argument_count()==6)) &! check for correct number of given arguments
call IO_error(error_ID=102_pInt)
call DAMASK_interface_init()
!$OMP CRITICAL (write2out)
print '(a)', ''
print '(a,a)', ' <<<+- DAMASK_spectral init -+>>>'
print '(a,a)', ' $Id$'
@ -169,11 +169,10 @@ program DAMASK_spectral
print '(a,a)', ' Working Directory: ',trim(getSolverWorkingDirectoryName())
print '(a,a)', ' Solver Job Name: ',trim(getSolverJobName())
print '(a)', ''
!$OMP END CRITICAL (write2out)
! Reading the loadcase file and allocate variables for loadcases
path = getLoadcaseName()
if (.not. IO_open_file(myUnit,path)) call IO_error(error_ID=30_pInt,ext_msg = trim(path))
if (.not. IO_open_file(myUnit,path)) call IO_error(error_ID = 30_pInt,ext_msg = trim(path))
rewind(myUnit)
do
read(myUnit,'(a1024)',END = 100) line
@ -199,7 +198,7 @@ program DAMASK_spectral
allocate (bc(N_Loadcases))
! Reading the loadcase and assign values to the allocated data structure
! --- reading the loadcase and assign values to the allocated data structure
rewind(myUnit)
loadcase = 0_pInt
do
@ -267,7 +266,7 @@ program DAMASK_spectral
101 close(myUnit)
!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
path = getModelName()
if (.not. IO_open_file(myUnit,trim(path)//InputFileExtension))&
@ -319,112 +318,101 @@ program DAMASK_spectral
end select
enddo
close(myUnit)
if (.not.(gotDimension .and. gotHomogenization .and. gotResolution)) call IO_error(error_ID=45_pInt)
if (.not.(gotDimension .and. gotHomogenization .and. gotResolution)) call IO_error(error_ID = 45_pInt)
if(mod(res(1),2_pInt)/=0_pInt .or.&
mod(res(2),2_pInt)/=0_pInt .or.&
(mod(res(3),2_pInt)/=0_pInt .and. res(3)/= 1_pInt)) call IO_error(error_ID=103_pInt)
(mod(res(3),2_pInt)/=0_pInt .and. res(3)/= 1_pInt)) call IO_error(error_ID = 103_pInt)
! Initialization of CPFEM_general (= constitutive law)
Npoints = res(1)*res(2)*res(3)
! --- initialization of CPFEM_general (= constitutive law)
call CPFEM_initAll(bc(1)%temperature,1_pInt,1_pInt)
! Get debugging parameters
! --- debugging parameters
if (iand(spectral_debug_verbosity,1_pInt)==1_pInt) debugGeneral = .true.
if (iand(spectral_debug_verbosity,2_pInt)==2_pInt) debugDivergence = .true.
if (iand(spectral_debug_verbosity,4_pInt)==4_pInt) debugRestart = .true.
!Output of geometry
!$OMP CRITICAL (write2out)
print '(a)', ''
print '(a)', '#############################################################'
print '(a)', 'DAMASK spectral:'
print '(a)', 'The spectral method boundary value problem solver for'
print '(a)', 'the Duesseldorf Advanced Material Simulation Kit'
print '(a)', '#############################################################'
print '(a,a)', 'Geom File Name: ',trim(path)//'.geom'
print '(a)', '============================================================='
! --- output of geometry
print '(a)', ''
print '(a)', '#############################################################'
print '(a)', 'DAMASK spectral:'
print '(a)', 'The spectral method boundary value problem solver for'
print '(a)', 'the Duesseldorf Advanced Material Simulation Kit'
print '(a)', '#############################################################'
print '(a,a)', 'geometry file: ',trim(path)//'.geom'
print '(a)', '============================================================='
print '(a,i12,i12,i12)','resolution a b c:', res
print '(a,f12.5,f12.5,f12.5)','dimension x y z:', geomdimension
print '(a,i5)','homogenization: ',homog
print '(a,L)','spectralPictureMode: ',spectralPictureMode
print '(a)', '#############################################################'
print '(a,a)','Loadcase File Name: ',trim(getLoadcaseName())
!$OMP END CRITICAL (write2out)
print '(a,i5)','homogenization: ',homog
print '(a,L)', 'spectralPictureMode: ',spectralPictureMode
print '(a)', '#############################################################'
print '(a,a)', 'loadcase file: ',trim(getLoadcaseName())
if (bc(1)%followFormerTrajectory) then
call IO_warning(warning_ID=33_pInt) ! cannot guess along trajectory for first step of first loadcase
call IO_warning(warning_ID = 33_pInt) ! cannot guess along trajectory for first step of first loadcase
bc(1)%followFormerTrajectory = .false.
endif
! consistency checks and output of loadcase
! --- consistency checks and output of loadcase
errorID = 0_pInt
do loadcase = 1_pInt, N_Loadcases
!$OMP CRITICAL (write2out)
print '(a)', '============================================================='
print '(a,i5)', 'Loadcase: ', loadcase
write (loadcase_string, '(i3)' ) loadcase
if (.not. bc(loadcase)%followFormerTrajectory) &
print '(a)', 'Drop Guessing Along Trajectory'
!$OMP END CRITICAL (write2out)
if (any(bc(loadcase)%maskStress .eqv. bc(loadcase)%maskDeformation))& ! exclusive or masking only
call IO_error(error_ID=31_pInt,ext_msg=loadcase_string)
if (any(bc(loadcase)%maskStress.and.transpose(bc(loadcase)%maskStress).and.& !checking if no rotation is allowed by stress BC
reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/))))&
call IO_error(error_ID=38_pInt,ext_msg=loadcase_string)
print '(a)', '============================================================='
print '(a,i5)', 'loadcase: ', loadcase
if (.not. bc(loadcase)%followFormerTrajectory) print '(a)', 'drop guessing along trajectory'
if (bc(loadcase)%velGradApplied) then
do j = 1_pInt, 3_pInt
if (any(bc(loadcase)%maskDeformation(j,1:3) .eqv. .true.) .and.&
any(bc(loadcase)%maskDeformation(j,1:3) .eqv. .false.)) call IO_error(error_ID=32_pInt,ext_msg=loadcase_string) ! each line should be either fully or not at all defined
if (any(bc(loadcase)%maskDeformation(j,1:3) == .true.) .and. &
any(bc(loadcase)%maskDeformation(j,1:3) == .false.)) errorID = 32_pInt ! each row should be either fully or not at all defined
enddo
!$OMP CRITICAL (write2out)
print '(a)','Velocity Gradient:'
!$OMP END CRITICAL (write2out)
print '(a)','velocity gradient:'
else
!$OMP CRITICAL (write2out)
print '(a)','Change of Deformation Gradient:'
!$OMP END CRITICAL (write2out)
print '(a)','deformation gradient rate:'
endif
!$OMP CRITICAL (write2out)
print '(3(3(f12.6,x)/)\)', merge(math_transpose3x3(bc(loadcase)%deformation),&
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),transpose(bc(loadcase)%maskDeformation))
print '(a,/,3(3(f12.6,x)/)\)','Stress Boundary Condition/MPa:',merge(math_transpose3x3(bc(loadcase)%stress),&
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
transpose(bc(loadcase)%maskStress))*1e-6
!$OMP END CRITICAL (write2out)
if (any(abs(math_mul33x33(bc(loadcase)%rotation,math_transpose3x3(bc(loadcase)%rotation))-math_I3)& ! given rotation matrix contains strain
>reshape(spread(rotation_tol,1,9),(/3,3/)))&
.or. abs(math_det3x3(bc(loadcase)%rotation))>1.0_pReal + rotation_tol) call IO_error(error_ID=46_pInt,ext_msg=loadcase_string)
!$OMP CRITICAL (write2out)
if (any(bc(loadcase)%rotation/=math_I3)) &
print '(a,3(3(f12.6,x)/)\)','Rotation of BCs:',math_transpose3x3(bc(loadcase)%rotation)
!$OMP END CRITICAL (write2out)
if (bc(loadcase)%timeIncrement < 0.0_pReal) call IO_error(error_ID=34_pInt,ext_msg=loadcase_string) ! negative time increment
!$OMP CRITICAL (write2out)
print '(a,f12.6)','Temperature:',bc(loadcase)%temperature
print '(a,f12.6)','Time: ',bc(loadcase)%timeIncrement
!$OMP END CRITICAL (write2out)
if (bc(loadcase)%steps < 1_pInt) call IO_error(error_ID=35_pInt,ext_msg=loadcase_string) ! non-positive increment count
!$OMP CRITICAL (write2out)
print '(a,i5)','Steps: ',bc(loadcase)%steps
!$OMP END CRITICAL (write2out)
if (bc(loadcase)%outputfrequency < 1_pInt) call IO_error(error_ID=36_pInt,ext_msg=loadcase_string) ! non-positive result frequency
!$OMP CRITICAL (write2out)
print '(a,i5)','Freq. of Results Output: ',bc(loadcase)%outputfrequency
!$OMP END CRITICAL (write2out)
if (bc(loadcase)%restartfrequency < 1_pInt) call IO_error(error_ID=39_pInt,ext_msg=loadcase_string) ! non-positive restart frequency
!$OMP CRITICAL (write2out)
print '(a,i5)','Freq. of Restart Information Output: ',bc(loadcase)%restartfrequency
!$OMP END CRITICAL (write2out)
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),transpose(bc(loadcase)%maskDeformation))
print '(a,/,3(3(f12.6,x)/)\)','stress / GPa:',1e-9*merge(math_transpose3x3(bc(loadcase)%stress),&
reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
transpose(bc(loadcase)%maskStress))
if (any(bc(loadcase)%rotation /= math_I3)) &
print '(a,3(3(f12.6,x)/)\)','rotation of loadframe:',math_transpose3x3(bc(loadcase)%rotation)
print '(a,f12.6)','temperature:',bc(loadcase)%temperature
print '(a,f12.6)','time: ',bc(loadcase)%timeIncrement
print '(a,i5)','steps: ',bc(loadcase)%steps
print '(a,i5)','output frequency: ',bc(loadcase)%outputfrequency
print '(a,i5)','restart frequency: ',bc(loadcase)%restartfrequency
if (any(bc(loadcase)%maskStress == bc(loadcase)%maskDeformation)) errorID = 31 ! exclusive or masking only
if (any(bc(loadcase)%maskStress .and. transpose(bc(loadcase)%maskStress) .and. &
reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/)))) &
errorID = 38_pInt ! no rotation is allowed by stress BC
if (any(abs(math_mul33x33(bc(loadcase)%rotation,math_transpose3x3(bc(loadcase)%rotation))-math_I3)&
> reshape(spread(rotation_tol,1,9),(/3,3/)))&
.or. abs(math_det3x3(bc(loadcase)%rotation)) > 1.0_pReal + rotation_tol) &
errorID = 46_pInt ! given rotation matrix contains strain
if (bc(loadcase)%timeIncrement < 0.0_pReal) errorID = 34_pInt ! negative time increment
if (bc(loadcase)%steps < 1_pInt) errorID = 35_pInt ! non-positive increment count
if (bc(loadcase)%outputfrequency < 1_pInt) errorID = 36_pInt ! non-positive result frequency
if (bc(loadcase)%restartfrequency < 1_pInt) errorID = 39_pInt ! non-positive restart frequency
if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string)
enddo
! Initialization of fftw (see manual on fftw.org for more details)
#ifdef _OPENMP
if(DAMASK_NumThreadsInt>0_pInt) then
if(DAMASK_NumThreadsInt > 0_pInt) then
call dfftw_init_threads(ierr)
if(ierr == 0_pInt) call IO_error(error_ID=104_pInt)
if (ierr == 0_pInt) call IO_error(error_ID = 104_pInt)
call dfftw_plan_with_nthreads(DAMASK_NumThreadsInt)
endif
#endif
call dfftw_set_timelimit(fftw_timelimit)
!*************************************************************
!*************************************************************
! Loop over loadcases defined in the loadcase file
do loadcase = 1_pInt, N_Loadcases
!*************************************************************
@ -492,7 +480,7 @@ program DAMASK_spectral
allocate (workfft(res(1)+2,res(2),res(3),3,3)); workfft = 0.0_pReal
if (debugDivergence) allocate (divergence(res(1)+2,res(2),res(3),3)); divergence = 0.0_pReal
wgt = 1.0_pReal/real(res(1)*res(2)*res(3), pReal)
wgt = 1.0_pReal/real(Npoints, pReal)
call dfftw_plan_many_dft_r2c(fftw_plan(1),3,(/res(1),res(2),res(3)/),9,&
workfft,(/res(1) +2_pInt,res(2),res(3)/),1,(res(1) +2_pInt)*res(2)*res(3),&
workfft,(/res(1)/2_pInt+1_pInt,res(2),res(3)/),1,(res(1)/2_pInt+1_pInt)*res(2)*res(3),fftw_planner_flag)
@ -541,7 +529,7 @@ program DAMASK_spectral
if (debugGeneral) then
!$OMP CRITICAL (write2out)
write (6,*) 'First Call to CPFEM_general finished'
write (6,*) 'first call to CPFEM_general finished'
!$OMP END CRITICAL (write2out)
endif
@ -558,7 +546,7 @@ program DAMASK_spectral
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!)
! remove highest frequencies for calculation of divergence (CAREFUL, they will be used for pre calculatet gamma operator!)
do k = 1_pInt ,res(3); do j = 1_pInt ,res(2); do i = 1_pInt,res(1)/2_pInt + 1_pInt
if(k==res(3)/2_pInt+1_pInt) xi(3,i,j,k)= 0.0_pReal
if(j==res(2)/2_pInt+1_pInt) xi(2,i,j,k)= 0.0_pReal
@ -605,7 +593,7 @@ program DAMASK_spectral
bc(1)%steps= bc(1)%steps - 1_pInt
write(538), 'startingIncrement', restartReadStep -1_pInt ! start with writing out the previous step
write(538), 'eoh' ! end of header
write(538), materialpoint_results(materialpoint_sizeResults,1,res(1)*res(2)*res(3)) ! initial (non-deformed) results
write(538), materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! initial (non-deformed) results
!$OMP END CRITICAL (write2out)
endif
!*************************************************************
@ -690,7 +678,7 @@ program DAMASK_spectral
print '(a)', '#############################################################'
print '(A,I5.5,A,es12.6)', 'Increment ', totalStepsCounter, ' Time ',time
if (restartWrite ) then
print '(A)', 'Writing converged Results of previous Step for Restart'
print '(A)', 'writing converged results of previous step for restart'
if(IO_write_jobBinaryFile(777,'convergedSpectralDefgrad',size(defgrad))) then ! and writing deformation gradient field to file
write (777,rec=1) defgrad
close (777)
@ -704,14 +692,16 @@ program DAMASK_spectral
err_stress > err_stress_tol))
iter = iter + 1_pInt
!*************************************************************
print '(a)', ''
print '(a)', '============================================================='
print '(5(A,I5.5))', 'Loadcase ',loadcase,' Step ',step,'/',bc(loadcase)%steps,'@Iteration ',iter,'/',itmax
print '(5(a,i5.5))', 'Loadcase ',loadcase,' Step ',step,'/',bc(loadcase)%steps,'@Iteration ',iter,'/',itmax
do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt
defgrad_av(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n)) * wgt
enddo; enddo
!$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)) ......'
print '(a,/,3(3(f12.7,x)/)\)', 'deformation gradient:',math_transpose3x3(defgrad_av)
print '(l)', restartWrite
print '(a)', '... update stress field P(F) ................................'
!$OMP END CRITICAL (write2out)
defgradDetMax = -huge(1.0_pReal)
defgradDetMin = +huge(1.0_pReal)
@ -727,8 +717,8 @@ program DAMASK_spectral
cstress,dsde, pstress, dPdF)
enddo; enddo; enddo
print '(a,x,es10.4)' , 'Maximum Determinant of Deformation:', defgradDetMax
print '(a,x,es10.4)' , 'Minimum Determinant of Deformation:', defgradDetMin
print '(a,x,es10.4)' , 'max determinant of deformation:', defgradDetMax
print '(a,x,es10.4)' , 'min determinant of deformation:', defgradDetMin
workfft = 0.0_pReal ! needed because of the padding for FFTW
c_current = 0.0_pReal
@ -750,22 +740,27 @@ program DAMASK_spectral
enddo; enddo
!$OMP CRITICAL (write2out)
print '(a,/,3(3(f12.7,x)/)\)', 'Piola-Kirchhoff Stress / MPa: ',math_transpose3x3(pstress_av)/1.e6
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(loadcase)%rotation)
if(size_reduced > 0_pInt) then ! calculate stress BC if applied
err_stress = maxval(abs(mask_stress * (pstress_av_load - bc(loadcase)%stress))) ! 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
print '(A)', '... Correcting Deformation Gradient to Fullfill BCs .........'
print '(2(a,es10.4))', 'Error Stress = ',err_stress, ', Tol. = ', err_stress_tol
print '(a)', ''
print '(a,es10.4,a,f6.2)', 'error stress = ',err_stress, ', ', err_stress/err_stress_tol
print '(a)', '... correcting deformation gradient to fulfill BCs ..........'
defgradAimCorr = - math_mul3333xx33(s_prev, ((pstress_av_load - bc(loadcase)%stress))) ! residual on given stress components
defgradAim = defgradAim + defgradAimCorr
print '(a,/,3(3(f12.7,x)/)\)', 'New Deformation Aim: ',math_transpose3x3(math_rotate_backward3x3(&
defgradAim,bc(loadcase)%rotation))
print '(a,x,es10.4)' , 'Determinant of New Deformation Aim:', math_det3x3(defgradAim)
print '(a,/,3(3(f12.7,x)/)\)', 'new deformation aim: ',&
math_transpose3x3(math_rotate_backward3x3(defgradAim,bc(loadcase)%rotation))
print '(a,x,es10.4)' , 'with determinant: ', math_det3x3(defgradAim)
endif
print '(A)', '... Calculating Equilibrium Using Spectral Method ...........'
print '(a)', ''
print '(a)', '... calculating equilibrium with spectral method ............'
!$OMP END CRITICAL (write2out)
call dfftw_execute_dft_r2c(fftw_plan(1),workfft,workfft) ! FFT of pstress
@ -786,10 +781,15 @@ program DAMASK_spectral
xi(1:3,i,j,k))&
)**2.0_pReal))))
enddo; enddo; enddo
correctionFactor = minval(geomdimension)*wgt**(-1.0_pReal/4.0_pReal) ! multiplying by minimum dimension to get rid of dimension dependency and phenomenologigal factor wgt**(-1/4) to get rid of resolution dependency
if (res(3)==1_pInt) correctionFactor = minval(geomdimension(1:2))*wgt**(-1.0_pReal/4.0_pReal) ! 2D case, ToDo: correct?
if (.not. divergence_correction) correctionFactor = 1.0_pReal
if (divergence_correction) then
if (res(3) == 1_pInt) then
correctionFactor = minval(geomdimension(1:2))*wgt**(-1.0_pReal/4.0_pReal) ! 2D case, ToDo: correct? PE: Do we need this in the loop or can be pre-calculated?
else
correctionFactor = minval(geomdimension(1:3))*wgt**(-1.0_pReal/4.0_pReal) ! multiplying by minimum dimension to get rid of dimension dependency and phenomenologigal factor wgt**(-1/4) to get rid of resolution dependency
endif
else
correctionFactor = 1.0_pReal
endif
err_div = err_div*wgt/p_hat_avg*correctionFactor ! weighting by points and average stress and multiplying with correction factor
err_div_max = err_div_max/p_hat_avg*correctionFactor ! weighting by average stress and multiplying with correction factor
@ -857,21 +857,21 @@ program DAMASK_spectral
call dfftw_execute_dft_c2r(fftw_plan(2),workfft,workfft)
defgrad = defgrad + workfft(1:res(1),:,:,:,:)*wgt
do m = 1,3; do n = 1,3
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
defgrad_av(m,n) = sum(defgrad(:,:,:,m,n))*wgt
enddo; enddo
defgradAim_lab = math_rotate_backward3x3(defgradAim,bc(loadcase)%rotation)
do m = 1,3; do n = 1,3
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
defgrad(:,:,:,m,n) = defgrad(:,:,:,m,n) + (defgradAim_lab(m,n) - defgrad_av(m,n)) ! anticipated target minus current state
enddo; enddo
!$OMP CRITICAL (write2out)
if(.not. debugDivergence) then
print '(2(a,es10.4))', 'Error Divergence = ',err_div, ', Tol. = ', err_div_tol
if(debugDivergence) then
print '(a,es10.4,a,f6.2)', 'error divergence FT avg = ',err_div, ', ', err_div/err_div_tol
print '(a,es10.4)', 'error divergence FT max = ',err_div_max
print '(a,es10.4)', 'error divergence Real avg = ',err_real_div_avg
print '(a,es10.4)', 'error divergence Real max = ',err_real_div_max
else
print '(2(a,es10.4))', 'Error Divergence FT avg= ',err_div, ', Tol. = ', err_div_tol
print '(a,es10.4)', 'Error Divergence FT max= ',err_div_max
print '(a,es10.4)', 'Error Divergence Real avg= ',err_real_div_avg
print '(a,es10.4)', 'Error Divergence Real max= ',err_real_div_max
print '(a,es10.4,a,f6.2)', 'error divergence = ',err_div, ', ', err_div/err_div_tol
endif
!$OMP END CRITICAL (write2out)
@ -880,16 +880,18 @@ program DAMASK_spectral
c_prev = math_rotate_forward3x3x3x3(c_current*wgt,bc(loadcase)%rotation) ! calculate stiffness for next step
!ToDo: Incfluence for next loadcase
!$OMP CRITICAL (write2out)
print '(a)', ''
print '(a)', '============================================================='
if(err_div<=err_div_tol .and. err_stress<=err_stress_tol) then
print '(A,I5.5,A)', 'Increment ', totalStepsCounter, ' Converged'
if(err_div > err_div_tol .or. err_stress > err_stress_tol) then
print '(A,I5.5,A)', 'increment ', totalStepsCounter, ' NOT converged'
notConvergedCounter = notConvergedCounter + 1_pInt
else
print '(A,I5.5,A)', 'Increment ', totalStepsCounter, ' NOT Converged'
notConvergedCounter = notConvergedCounter + 1
print '(A,I5.5,A)', 'increment ', totalStepsCounter, ' converged'
endif
if (mod(totalStepsCounter -1_pInt,bc(loadcase)%outputfrequency) == 0_pInt) then ! at output frequency
print '(A)', '... Writing Results to File .................................'
write(538), materialpoint_results(materialpoint_sizeResults,1,res(1)*res(2)*res(3)) ! write result to file
if (mod(totalStepsCounter -1_pInt,bc(loadcase)%outputfrequency) == 0_pInt) then ! at output frequency
print '(a)', ''
print '(a)', '... writing results to file .................................'
write(538), materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! write result to file
endif
!$OMP END CRITICAL (write2out)
endif
@ -898,12 +900,13 @@ program DAMASK_spectral
deallocate(s_reduced)
enddo ! end looping over loadcases
!$OMP CRITICAL (write2out)
print '(a)', ''
print '(a)', '#############################################################'
print '(a,i5.5,a,i5.5,a)', 'Of ', totalStepsCounter - restartReadStep + 1_pInt, ' Calculated Steps, ', notConvergedCounter, ' Steps did not Converge!'
print '(a,i5.5,a,i5.5,a)', 'of ', totalStepsCounter - restartReadStep + 1_pInt, ' calculated steps, ', notConvergedCounter, ' steps did not converge!'
!$OMP END CRITICAL (write2out)
close(538)
call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2))
if(debugDivergence) call dfftw_destroy_plan(fftw_plan(3))
if (debugDivergence) call dfftw_destroy_plan(fftw_plan(3))
end program DAMASK_spectral
!********************************************************************

31
code/FEsolving.f90
View File

@ -61,22 +61,29 @@
FEmodelGeometry = getModelName()
if (IO_open_inputFile(fileunit,FEmodelGeometry)) then
if(trim(FEsolver)=='Spectral') then
restartWrite = .true.
call get_command(commandLine) ! may contain capitals
do i=1,len(commandLine) ! remove capitals
if(64<iachar(commandLine(i:i)) .and. iachar(commandLine(i:i))<91) commandLine(i:i) =achar(iachar(commandLine(i:i))+32)
if (trim(FEsolver) == 'Spectral') then
call get_command(commandLine) ! may contain uppercase
do i=1,len(commandLine)
if(64 < iachar(commandLine(i:i)) .and. iachar(commandLine(i:i)) < 91) &
commandLine(i:i) = achar(iachar(commandLine(i:i))+32) ! make lowercase
enddo
start = index(commandLine,'-r',.true.) + 3_pInt ! search for '-r' and jump forward to given name
if (index(commandLine,'--restart',.true.)>0) then ! if '--restart' is found, use that (contains '-r')
start = index(commandLine,'--restart',.true.) + 10_pInt
start = index(commandLine,'-r ',.true.) + 3_pInt ! search for '-r' and jump forward to given name
if (index(commandLine,'--restart ',.true.)>0) then ! if '--restart' is found, use that (contains '-r')
start = index(commandLine,'--restart ',.true.) + 10_pInt
endif
length = index(commandLine(start:len(commandLine)),' ',.false.)
if(start/=3_pInt) then ! found at least -r
if(start /= 3_pInt) then ! found at least -r
read(commandLine(start:start+length),'(I12)') restartReadStep
restartRead = .true.
endif
if(restartReadStep<0_pInt .and. restartRead .eq. .true.) call IO_error(error_ID=47)
if (restartReadStep > 0_pInt) then
restartRead = .true.
restartWrite = .true.
endif
if (restartReadStep == 0_pInt) then
restartRead = .false.
restartWrite = .false.
endif
if(restartReadStep < 0_pInt) call IO_error(error_ID=47)
else
rewind(fileunit)
do
@ -107,7 +114,7 @@
enddo
endif
else
call IO_error(101) ! cannot open input file
call IO_error(101, ext_msg=FEmodelGeometry) ! cannot open input file
endif
100 close(fileunit)