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