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DAMASK_EICMD
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doing average correction now in Fourier space, now sure that the constant term is correct. 

changed order of stress BC calculation/spectral method to avoid average calculation of stress in real space
This commit is contained in:
Martin Diehl 2012-02-01 20:30:27 +00:00
parent c6fb2122be
commit 683384681a
1 changed files with 43 additions and 54 deletions
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97
code/DAMASK_spectral.f90
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@ -115,7 +115,6 @@ program DAMASK_spectral
! stress, stiffness and compliance average etc. ! stress, stiffness and compliance average etc.
real(pReal), dimension(3,3) :: pstress, pstress_av, & real(pReal), dimension(3,3) :: pstress, pstress_av, &
defgradAim = math_I3, defgradAimOld = math_I3,& defgradAim = math_I3, defgradAimOld = math_I3,&
defgradAimCorr= math_I3,&
mask_stress, mask_defgrad, fDot, & mask_stress, mask_defgrad, fDot, &
pstress_av_lab, defgradAim_lab, defgrad_av_lab ! quantities rotated to other coordinate system pstress_av_lab, defgradAim_lab, defgrad_av_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(3,3,3,3) :: dPdF, c0_reference, c_current = 0.0_pReal, s_prev, c_prev ! stiffness and compliance
@ -535,6 +534,7 @@ program DAMASK_spectral
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! depending on (debug) options, allocate more memory and create additional plans ! depending on (debug) options, allocate more memory and create additional plans
if (.not. simplified_algorithm) then if (.not. simplified_algorithm) then
stop 'long algorithm is not working yet'
tau = fftw_alloc_complex(int(res1_red*res(2)*res(3)*9_pInt,C_SIZE_T)) tau = fftw_alloc_complex(int(res1_red*res(2)*res(3)*9_pInt,C_SIZE_T))
call c_f_pointer(tau, tau_real, [ res(1)+2_pInt,res(2),res(3),3,3]) call c_f_pointer(tau, tau_real, [ res(1)+2_pInt,res(2),res(3),3,3])
call c_f_pointer(tau, tau_complex, [ res1_red, res(2),res(3),3,3]) call c_f_pointer(tau, tau_complex, [ res1_red, res(2),res(3),3,3])
@ -759,7 +759,7 @@ program DAMASK_spectral
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! report begin of new increment ! report begin of new increment
print '(a)', '#############################################################' print '(a)', '##################################################################'
print '(A,I5.5,A,es12.6)', 'Increment ', totalIncsCounter, ' Time ',time print '(A,I5.5,A,es12.6)', 'Increment ', totalIncsCounter, ' Time ',time
if (restartWrite ) then if (restartWrite ) then
print '(A)', 'writing converged results of previous increment for restart' print '(A)', 'writing converged results of previous increment for restart'
@ -786,16 +786,16 @@ program DAMASK_spectral
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! report begin of new iteration ! report begin of new iteration
print '(a)', '' print '(a)', ''
print '(a)', '=============================================================' print '(a)', '=================================================================='
print '(5(a,i6.6))', 'Loadcase ',loadcase,' Increment ',inc,'/',bc(loadcase)%incs,& print '(5(a,i6.6))', 'Loadcase ',loadcase,' Increment ',inc,'/',bc(loadcase)%incs,&
' @ Iteration ',iter,'/',itmax ' @ Iteration ',iter,'/',itmax
do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt
defgrad_av_lab(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n)) * wgt defgrad_av_lab(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n)) * wgt
enddo; enddo enddo; enddo
write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') ' deformation gradient:',& write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'deformation gradient:',&
math_transpose33(math_rotate_forward33(defgrad_av_lab,bc(loadcase)%rotation)) math_transpose33(math_rotate_forward33(defgrad_av_lab,bc(loadcase)%rotation))
print '(a)', '' print '(a)', ''
print '(a)', '... update stress field P(F) ................................' print '(a)', '... update stress field P(F) .....................................'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! evaluate constitutive response ! evaluate constitutive response
@ -824,10 +824,6 @@ program DAMASK_spectral
c_current = c_current + dPdF c_current = c_current + dPdF
enddo; enddo; enddo enddo; enddo; enddo
do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt
pstress_av_lab(m,n) = sum(tensorField_real(1:res(1),1:res(2),1:res(3),m,n)) * wgt
enddo; enddo
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! copy one component of the stress field to to a single FT and check for mismatch ! copy one component of the stress field to to a single FT and check for mismatch
if (debugFFTW) then if (debugFFTW) then
@ -837,9 +833,6 @@ program DAMASK_spectral
scalarField_real(1:res(1),1:res(2),1:res(3)) =& ! store the selected component scalarField_real(1:res(1),1:res(2),1:res(3)) =& ! store the selected component
tensorField_real(1:res(1),1:res(2),1:res(3),row,column) tensorField_real(1:res(1),1:res(2),1:res(3),row,column)
endif endif
print '(a)', ''
print '(a)', '... calculating equilibrium with spectral method ............'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! build polarization field ! build polarization field
@ -858,11 +851,39 @@ program DAMASK_spectral
if (debugDivergence) & if (debugDivergence) &
call divergence_fft(res,geomdim,3_pInt,& call divergence_fft(res,geomdim,3_pInt,&
tensorField_real(1:res(1),1:res(2),1:res(3),1:3,1:3),divergence_postProc) !padding tensorField_real(1:res(1),1:res(2),1:res(3),1:3,1:3),divergence_postProc) !padding
!--------------------------------------------------------------------------------------------------
! doing the FT because it simplifies calculation of average stress in real space also
call fftw_execute_dft_r2c(plan_stress,tensorField_real,tensorField_complex)
pstress_av_lab = real(tensorField_complex(1,1,1,1:3,1:3),pReal)*wgt
pstress_av = math_rotate_forward33(pstress_av_lab,bc(loadcase)%rotation)
write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'Piola-Kirchhoff stress / MPa:',&
math_transpose33(pstress_av)/1.e6
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! doing the FT ! stress BC handling
call fftw_execute_dft_r2c(plan_stress,tensorField_real,tensorField_complex) if(size_reduced > 0_pInt) then ! calculate stress BC if applied
err_stress = maxval(abs(mask_stress * (pstress_av - bc(loadcase)%stress))) ! maximum deviaton (tensor norm not applicable)
err_stress_tol = maxval(abs(pstress_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent
print '(a)', ''
print '(a)', '... correcting deformation gradient to fulfill BCs ...............'
print '(a,es10.4,a,f6.2)', 'error stress = ',err_stress, ', rel. error = ',&
err_stress/err_stress_tol
defgradAim = defgradAim - math_mul3333xx33(s_prev, ((pstress_av - bc(loadcase)%stress))) ! residual on given stress components
if(debugGeneral) write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'new deformation aim:',&
math_transpose33(defgradAim)
print '(a,1x,es10.4)' , 'determinant of new deformation: ', math_det33(defgradAim)
else
err_stress_tol = 0.0_pReal
endif
defgradAim_lab = math_rotate_backward33(defgradAim,bc(loadcase)%rotation) ! boundary conditions from load frame into lab (Fourier) frame
!--------------------------------------------------------------------------------------------------
! actual spectral method
print '(a)', ''
print '(a)', '... calculating equilibrium with spectral method .................'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! comparing 1 and 3x3 FT results ! comparing 1 and 3x3 FT results
if (debugFFTW) then if (debugFFTW) then
@ -939,7 +960,7 @@ program DAMASK_spectral
print '(a,es10.4)', 'avg stress FT/real = ',p_hat_avg*wgt/p_real_avg print '(a,es10.4)', 'avg stress FT/real = ',p_hat_avg*wgt/p_real_avg
print '(a,es10.4)', 'max deviat. from postProc = ',max_div_error print '(a,es10.4)', 'max deviat. from postProc = ',max_div_error
endif endif
print '(a,es10.4,a,f6.2)', 'error divergence = ',err_div, ', rel. error = ', err_div/err_div_tol print '(a,es10.4,a,f6.2)', 'error divergence = ',err_div, ', rel. error = ', err_div/err_div_tol
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! divergence is calculated from FT(stress), depending on algorithm use field for spectral method ! divergence is calculated from FT(stress), depending on algorithm use field for spectral method
@ -975,8 +996,9 @@ program DAMASK_spectral
tensorField_complex(i,j,k,1:3,1:3) = temp33_Complex tensorField_complex(i,j,k,1:3,1:3) = temp33_Complex
enddo; enddo; enddo enddo; enddo; enddo
endif endif
tensorField_complex(1,1,1,1:3,1:3) = defgrad_av_lab !* sqrt(real(Npoints,pReal)) ! assign average deformation gradient to zero frequency (real part)
tensorField_complex(1,1,1,1:3,1:3) = (defgradAim_lab - defgrad_av_lab)& ! assign average deformation gradient change to zero frequency (real part)
* real(Npoints,pReal)
if (debugFFTW) then if (debugFFTW) then
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red
scalarField_complex(i,j,k) = tensorField_complex(i,j,k,row,column) scalarField_complex(i,j,k) = tensorField_complex(i,j,k,row,column)
@ -1032,43 +1054,10 @@ program DAMASK_spectral
defgrad(i,j,k,1:3,1:3) = defgrad(i,j,k,1:3,1:3) + defgrad_av_lab defgrad(i,j,k,1:3,1:3) = defgrad(i,j,k,1:3,1:3) + defgrad_av_lab
enddo; enddo; enddo enddo; enddo; enddo
endif endif
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
defgrad_av_lab(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n))*wgt ! ToDo: check whether this needs recalculation or is equivalent to former defgrad_av
enddo; enddo
!--------------------------------------------------------------------------------------------------
! stress BC handling
pstress_av = math_rotate_forward33(pstress_av_lab,bc(loadcase)%rotation)
write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') ' Piola-Kirchhoff stress / MPa:',&
math_transpose33(pstress_av)/1.e6
if(size_reduced > 0_pInt) then ! calculate stress BC if applied
err_stress = maxval(abs(mask_stress * (pstress_av - bc(loadcase)%stress))) ! maximum deviaton (tensor norm not applicable)
err_stress_tol = maxval(abs(pstress_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent
print '(a)', ''
print '(a)', '... correcting deformation gradient to fulfill BCs ..........'
print '(a,es10.4,a,f6.2)', 'error stress = ',err_stress, ', rel. error = ', err_stress/err_stress_tol
defgradAimCorr = - math_mul3333xx33(s_prev, ((pstress_av - bc(loadcase)%stress))) ! residual on given stress components
defgradAim = defgradAim + defgradAimCorr
write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') ' new deformation aim: ',&
math_transpose33(defgradAim)
print '(a,1x,es10.4)' , 'with determinant: ', math_det33(defgradAim)
else
err_stress_tol = 0.0_pReal
endif
defgradAim_lab = math_rotate_backward33(defgradAim,bc(loadcase)%rotation) ! boundary conditions from load frame into lab (Fourier) frame
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
defgrad(1:res(1),1:res(2),1:res(3),m,n) = &
defgrad(1:res(1),1:res(2),1:res(3),m,n) + (defgradAim_lab(m,n) - defgrad_av_lab(m,n)) ! anticipated target minus current state
enddo; enddo
if(debugGeneral) then
write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') ' average deformation gradient correction:',&
math_transpose33(defgradAim_lab- defgrad_av_lab)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! calculate bounds of det(F) and report ! calculate bounds of det(F) and report
if(debugGeneral) then
defgradDetMax = -huge(1.0_pReal) defgradDetMax = -huge(1.0_pReal)
defgradDetMin = +huge(1.0_pReal) defgradDetMin = +huge(1.0_pReal)
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
@ -1084,7 +1073,7 @@ program DAMASK_spectral
enddo ! end looping when convergency is achieved enddo ! end looping when convergency is achieved
print '(a)', '' print '(a)', ''
print '(a)', '=============================================================' print '(a)', '=================================================================='
if(err_div > err_div_tol .or. err_stress > err_stress_tol) then if(err_div > err_div_tol .or. err_stress > err_stress_tol) then
print '(A,I5.5,A)', 'increment ', totalIncsCounter, ' NOT converged' print '(A,I5.5,A)', 'increment ', totalIncsCounter, ' NOT converged'
notConvergedCounter = notConvergedCounter + 1_pInt notConvergedCounter = notConvergedCounter + 1_pInt
@ -1093,7 +1082,7 @@ program DAMASK_spectral
endif endif
if (mod(totalIncsCounter -1_pInt,bc(loadcase)%outputfrequency) == 0_pInt) then ! at output frequency if (mod(totalIncsCounter -1_pInt,bc(loadcase)%outputfrequency) == 0_pInt) then ! at output frequency
print '(a)', '' print '(a)', ''
print '(a)', '... writing results to file .................................' print '(a)', '... writing results to file ......................................'
write(538) materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! write result to file write(538) materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! write result to file
endif endif
if (update_gamma) then if (update_gamma) then
@ -1107,7 +1096,7 @@ program DAMASK_spectral
deallocate(s_reduced) deallocate(s_reduced)
enddo ! end looping over loadcases enddo ! end looping over loadcases
print '(a)', '' print '(a)', ''
print '(a)', '#############################################################' print '(a)', '##################################################################'
print '(i6.6,a,i6.6,a)', notConvergedCounter, ' out of ', & print '(i6.6,a,i6.6,a)', notConvergedCounter, ' out of ', &
totalIncsCounter - restartReadInc, ' increments did not converge!' totalIncsCounter - restartReadInc, ' increments did not converge!'
close(538) close(538)