From 34de2e301b7374e56efa4cd28b97254607405e46 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 10 Aug 2011 16:02:13 +0000 Subject: [PATCH] DEBUGGING VERSION for calculation of Divergence (various methods implemented). DO NOT USE. Wait for next update coming in a few minutes --- code/DAMASK_spectral.f90 | 300 ++++++++++++++----- code/math.f90 | 54 ++++ code/mpie_spectral2d.f90 | 626 --------------------------------------- 3 files changed, 281 insertions(+), 699 deletions(-) delete mode 100644 code/mpie_spectral2d.f90 diff --git a/code/DAMASK_spectral.f90 b/code/DAMASK_spectral.f90 index ae4eedbf8..86874f396 100644 --- a/code/DAMASK_spectral.f90 +++ b/code/DAMASK_spectral.f90 @@ -93,12 +93,17 @@ program DAMASK_spectral pstress, pstress_av, cstress_av, defgrad_av,& defgradAim, defgradAimOld, defgradAimCorr, defgradAimCorrPrev,& mask_stress, mask_defgrad, deltaF - real(pReal), dimension(3,3,3,3) :: dPdF, c0, s0 !, c0_temp ! ToDo - real(pReal), dimension(6) :: cstress ! cauchy stress in Mandel notation - real(pReal), dimension(6,6) :: dsde, c066, s066 ! Mandel notation of 4th order tensors + real(pReal), dimension(3,3,3,3) :: dPdF, c_current, s_current, c0_reference ! ToDo + real(pReal), dimension(6) :: cstress, stress_res, delta_defgrad ! cauchy stress, residuum_stress, change of defgrad in Mandel notation + real(pReal), dimension(6,6) :: dsde, c_current66, s_current66 ! Mandel notation of 4th order tensors + real(pReal), dimension(9,9) :: s_current99, c_current99 real(pReal), dimension(:,:,:,:,:), allocatable :: workfft, defgrad, defgradold real(pReal), dimension(:,:,:,:), allocatable :: coordinates real(pReal), dimension(:,:,:), allocatable :: temperature + real(pReal), dimension(:,:), allocatable :: s_reduced, c_reduced + logical, dimension(6) :: mask_stress6 + logical, dimension(9) :: mask_stress9 + integer(pInt) size_reduced ! variables storing information for spectral method complex(pReal) :: img @@ -121,6 +126,8 @@ program DAMASK_spectral integer*8 plan_div(3) real(pReal), dimension(:,:,:,:), allocatable :: divergence complex(pReal), dimension(:,:,:,:), allocatable :: divergence_hat + complex(pReal), dimension(:,:,:,:), allocatable :: divergence_hat_full + complex(pReal), dimension(:,:,:,:), allocatable :: divergence_hat_full2 complex(pReal), dimension(:,:,:,:,:), allocatable :: pstress_field_hat, pstress_field real(pReal) ev1, ev2, ev3 real(pReal), dimension(3,3) :: evb1, evb2, evb3 @@ -128,6 +135,7 @@ program DAMASK_spectral err_div_avg_inf, err_div_avg_two, err_div_max_inf, err_div_max_two, & err_div_avg_inf2, err_div_avg_two2, err_div_max_two2, err_div_max_inf2, & err_real_div_avg_inf, err_real_div_avg_two, err_real_div_max_inf, err_real_div_max_two, & + err_real_div_avg_inf2, err_real_div_avg_two2, err_real_div_max_inf2, err_real_div_max_two2, & rho !!!!!!!!!!!!!!!!!!!!!!!! end divergence debugging @@ -267,7 +275,7 @@ program DAMASK_spectral print '(a,i5)', 'Loadcase:', loadcase if (.not. followFormerTrajectory(loadcase)) & print '(a)', 'drop guessing along trajectory' - if (any(bc_mask(:,:,1,loadcase) .and. bc_mask(:,:,2,loadcase)))& ! check whther stress and strain is prescribed simultaneously + if (any(bc_mask(:,:,1,loadcase) .eqv. bc_mask(:,:,2,loadcase)))& ! exclusive or masking only call IO_error(31,loadcase) if (velGradApplied(loadcase)) then do j = 1, 3 @@ -352,8 +360,10 @@ program DAMASK_spectral !!!!!!!!!!!!!!!!!!!!!!!! start divergence debugging !allocate (xi (3,resolution(1)/2+1,resolution(2),resolution(3))); xi = 0.0_pReal allocate (xi (3,resolution(1),resolution(2),resolution(3))); xi = 0.0_pReal - allocate (divergence (resolution(1) ,resolution(2),resolution(3),3)); divergence = 0.0_pReal - allocate (divergence_hat (resolution(1)/2+1,resolution(2),resolution(3),3)); divergence_hat = 0.0_pReal + allocate (divergence (resolution(1) ,resolution(2),resolution(3),3)); divergence = 0.0_pReal + allocate (divergence_hat (resolution(1)/2+1,resolution(2),resolution(3),3)); divergence_hat = 0.0_pReal + allocate (divergence_hat_full(resolution(1),resolution(2),resolution(3),3)); divergence_hat_full = 0.0_pReal + allocate (divergence_hat_full2(resolution(1),resolution(2),resolution(3),3)); divergence_hat_full2 = 0.0_pReal allocate (pstress_field_hat(resolution(1),resolution(2),resolution(3),3,3)); pstress_field_hat = 0.0_pReal allocate (pstress_field (resolution(1),resolution(2),resolution(3),3,3)); pstress_field = 0.0_pReal !!!!!!!!!!!!!!!!!!!!!!!! end divergence debugging @@ -366,20 +376,16 @@ program DAMASK_spectral ! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field call CPFEM_initAll(bc_temperature(1),1_pInt,1_pInt) ielem = 0_pInt - c066 = 0.0_pReal + c_current = 0.0_pReal do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - defgradold(i,j,k,:,:) = math_I3 ! no deformation at the beginning + defgradold(i,j,k,:,:) = math_I3 ! no deformation at the beginning defgrad(i,j,k,:,:) = math_I3 ielem = ielem +1 coordinates(1:3,i,j,k) = mesh_ipCenterOfGravity(1:3,1,ielem) ! set to initial coordinates ToDo: SHOULD BE UPDATED TO CURRENT POSITION IN FUTURE REVISIONS!!! call CPFEM_general(2,coordinates(1:3,i,j,k),math_I3,math_I3,temperature(i,j,k),0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF) - c066 = c066 + dsde + c_current = c_current + dPdF enddo; enddo; enddo - c066 = c066 * wgt - c0 = math_mandel66to3333(c066) ! linear reference material stiffness - call math_invert(6, math_Mandel66toPlain66(c066), s066,i, errmatinv) ! ToDo - if(errmatinv) call IO_error(800) ! Matrix inversion error ToDo - s0 = math_mandel66to3333(math_Plain66toMandel66(s066)) ! ToDo + c0_reference = c_current * wgt ! linear reference material stiffness do k = 1, resolution(3) ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around) k_s(3) = k-1 @@ -409,7 +415,7 @@ program DAMASK_spectral do l = 1,3; do m = 1,3 xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k) enddo; enddo - temp33_Real = math_inv3x3(math_mul3333xx33(c0, xiDyad)) + temp33_Real = math_inv3x3(math_mul3333xx33(c0_reference, xiDyad)) else xiDyad = 0.0_pReal temp33_Real = 0.0_pReal @@ -425,9 +431,11 @@ program DAMASK_spectral ! Initialization of fftw (see manual on fftw.org for more details) - call dfftw_init_threads(ierr) - if(ierr == 0_pInt) call IO_error(104,ierr) - call dfftw_plan_with_nthreads(DAMASK_NumThreadsInt) + if(DAMASK_NumThreadsInt>0_pInt) then + call dfftw_init_threads(ierr) + if(ierr == 0_pInt) call IO_error(104,ierr) + call dfftw_plan_with_nthreads(DAMASK_NumThreadsInt) + endif call dfftw_plan_many_dft_r2c(plan_fft(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),& @@ -438,13 +446,17 @@ program DAMASK_spectral !!!!!!!!!!!!!!!!!!!!!!!! start divergence debugging call dfftw_plan_many_dft(plan_div(1),3,(/resolution(1),resolution(2),resolution(3)/),9,& - pstress_field,(/resolution(1),resolution(2),resolution(3)/),1,(resolution(1)*resolution(2)*resolution(3)),& - pstress_field_hat, (/resolution(1),resolution(2),resolution(3)/),1,(resolution(1)*resolution(2)*resolution(3)),& + pstress_field, (/resolution(1),resolution(2),resolution(3)/),1,(resolution(1)*resolution(2)*resolution(3)),& + pstress_field_hat,(/resolution(1),resolution(2),resolution(3)/),1,(resolution(1)*resolution(2)*resolution(3)),& FFTW_FORWARD,FFTW_PATIENT) - call dfftw_plan_many_dft_c2r(plan_div(2),3,(/resolution(1),resolution(2),resolution(3)/),3/3,& + call dfftw_plan_many_dft_c2r(plan_div(2),3,(/resolution(1),resolution(2),resolution(3)/),3,& divergence_hat, (/resolution(1)/2+1,resolution(2),resolution(3)/),1,(resolution(1)/2+1)*resolution(2)*resolution(3),& divergence ,(/resolution(1), resolution(2),resolution(3)/),1, resolution(1)* resolution(2)*resolution(3),& - FFTW_PATIENT) + FFTW_PATIENT) +call dfftw_plan_many_dft(plan_div(3),3,(/resolution(1),resolution(2),resolution(3)/),3,& + divergence_hat_full,(/resolution(1),resolution(2),resolution(3)/),1,resolution(1)*resolution(2)*resolution(3),& + divergence_hat_full2,(/resolution(1),resolution(2),resolution(3)/),1,resolution(1)* resolution(2)*resolution(3),& + FFTW_BACKWARD,FFTW_PATIENT) !!!!!!!!!!!!!!!!!!!!!!!! end divergence debugging ! write header of output file @@ -483,6 +495,7 @@ program DAMASK_spectral mask_defgrad = merge(ones,zeroes,bc_mask(:,:,1,loadcase)) mask_stress = merge(ones,zeroes,bc_mask(:,:,2,loadcase)) + deltaF = bc_deformation(:,:,loadcase) ! only valid for given fDot. will be overwritten later in case L is given !************************************************************* ! loop oper steps defined in input file for current loadcase @@ -567,7 +580,7 @@ program DAMASK_spectral cstress,dsde, pstress, dPdF) enddo; enddo; enddo - ! c0_temp = 0.0_pReal !for calculation of s0 ToDo + c_current = 0.0_pReal ielem = 0_pInt do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) ielem = ielem + 1_pInt @@ -577,29 +590,110 @@ program DAMASK_spectral temperature(i,j,k),timeinc,ielem,1_pInt,& cstress,dsde, pstress, dPdF) CPFEM_mode = 2_pInt - ! c0_temp = c0_temp + dPdF ToDo workfft(i,j,k,:,:) = pstress ! build up average P-K stress cstress_av = cstress_av + math_mandel6to33(cstress) ! build up average Cauchy stress + c_current = c_current + dPdF enddo; enddo; enddo - ! call math_invert(9, math_plain3333to99(c0_temp),s099,i,errmatinv) ToDo - ! if(errmatinv) call IO_error(800,ext_msg = "problem in c0 inversion") ToDo - ! s0 = math_plain99to3333(s099) *real(resolution(1)*resolution(2)*resolution(3), pReal) ! average s0 for calculation of BC ToDo - + c_current = c_current * wgt cstress_av = cstress_av * wgt do n = 1,3; do m = 1,3 - pstress_av(m,n) = sum(workfft(1:resolution(1),1:resolution(2),1:resolution(3),m,n)) * wgt - defgrad_av(m,n) = sum(defgrad(1:resolution(1),1:resolution(2),1:resolution(3),m,n)) * wgt + pstress_av(m,n) = sum(workfft(1:resolution(1),:,:,m,n)) * wgt + defgrad_av(m,n) = sum(defgrad(: ,:,:,m,n)) * wgt enddo; enddo err_stress = maxval(abs(mask_stress * (pstress_av - bc_stress(:,:,loadcase)))) err_stress_tol = maxval(abs(pstress_av))*0.8*err_stress_tolrel - - print*, 'Correcting deformation gradient to fullfill BCs' - defgradAimCorrPrev = defgradAimCorr - defgradAimCorr = - (1.0_pReal - mask_defgrad) & ! allow alteration of all non-fixed defgrad components - * math_mul3333xx33(s0, (mask_stress*(pstress_av - bc_stress(:,:,loadcase)))) ! residual on given stress components + + call math_invert(9, math_plain3333to99(c_current),s_current99,i,errmatinv) + if(errmatinv) then + print*, 'using symmetric compliance' + pause !somehow not working, maybe we don't need it + !mask_stress6 = math_Plain33to6_logical(bc_mask(:,:,2,loadcase)) + size_reduced = count(mask_stress6) + allocate (c_reduced(size_reduced,size_reduced)); c_reduced = 0.0_pReal + allocate (s_reduced(size_reduced,size_reduced)); s_reduced = 0.0_pReal + c_current66 = math_Plain3333to66(c_current) + k = 0_pInt + do n = 1,6 + if(mask_stress6(n)) then + k = k + 1_pInt + j = 0_pInt + do m = 1,6 + if(mask_stress6(m)) then + j = j + 1_pInt + c_reduced(k,j) = c_current66(n,m) + endif + enddo + endif + enddo + call math_invert(size_reduced, c_reduced, s_reduced, i, errmatinv) + if(errmatinv) call IO_error(800) + s_current66 = 0.0_pReal + k = 0_pInt + do n = 1,6 + if(mask_stress6(n)) then + k = k + 1_pInt + j = 0_pInt + do m = 1,6 + if(mask_stress6(m)) then + j = j + 1_pInt + s_current66(n,m) = s_reduced(k,j) + endif + enddo + endif + enddo + s_current = math_Plain66to3333(s_current66) + else + print*, 'using non-symmetric compliance' + mask_stress9 = reshape(bc_mask(:,:,2,loadcase),(/9/)) + size_reduced = count(mask_stress9) + allocate (c_reduced(size_reduced,size_reduced)); c_reduced = 0.0_pReal + allocate (s_reduced(size_reduced,size_reduced)); s_reduced = 0.0_pReal + c_current99 = math_Plain3333to99(c_current) + k = 0_pInt + do n = 1,9 + if(mask_stress9(n)) then + k = k + 1_pInt + j = 0_pInt + do m = 1,9 + if(mask_stress9(m)) then + j = j + 1_pInt + c_reduced(k,j) = c_current99(n,m) + endif + enddo + endif + enddo + call math_invert(size_reduced, c_reduced, s_reduced, i, errmatinv) + if(errmatinv) call IO_error(800) + s_current99 = 0.0_pReal + k = 0_pInt + do n = 1,9 + if(mask_stress9(n)) then + k = k + 1_pInt + j = 0_pInt + do m = 1,9 + if(mask_stress9(m)) then + j = j + 1_pInt + s_current99(n,m) = s_reduced(k,j) + endif + enddo + endif + enddo + s_current = math_Plain99to3333(s_current99) + endif + deallocate(c_reduced) + deallocate(s_reduced) + print*, 'Correcting deformation gradient to fullfill BCs' + + defgradAimCorr = - math_mul3333xx33(s_current, ((pstress_av - bc_stress(:,:,loadcase)))) ! residual on given stress components + + print*, 'change of Stress:' + print '(3(f10.4,x))', -math_transpose3x3(math_mul3333xx33(c_current,defgradAimCorr))/1.e6 + print*, 'defgradAimCorr:' + print '(3(e12.3,x))', math_transpose3x3(defgradAimCorr) do m=1,3; do n =1,3 ! calculate damper + ! if ( sign(1.0_pReal,defgradAimCorr(m,n))/=sign(1.0_pReal,defgradAimCorrPrev(m,n))) then if (defgradAimCorr(m,n) * defgradAimCorrPrev(m,n) < -relevantStrain ** 2.0_pReal) then ! insignificant within relevantstrain around zero damper(m,n) = max(0.01_pReal,damper(m,n)*0.8) else @@ -632,7 +726,10 @@ program DAMASK_spectral temperature(i,j,k),timeinc,ielem,1_pInt,& cstress,dsde, pstress, dPdF) enddo; enddo; enddo - ielem = 0_pInt + ielem = 0_pInt +!!!!!!!!!!!!!!!!!!!!!!!! start divergence debugging + pstress_field = cmplx(0.0_pReal,0.0_pReal) +!!!!!!!!!!!!!!!!!!!!!!!! end divergence debugging do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) ielem = ielem + 1_pInt call CPFEM_general(CPFEM_mode,& ! first element in first iteration retains CPFEM_mode 1, @@ -655,8 +752,8 @@ program DAMASK_spectral print *, 'Calculating equilibrium using spectral method' err_div = 0.0_pReal p_hat_avg = 0.0_pReal - !!!!!!!!!!!!!!!!!!!!!!!! start divergence debugging + p_hat_avg_inf = 0.0_pReal p_hat_avg_two = 0.0_pReal p_real_avg_inf = 0.0_pReal @@ -673,6 +770,10 @@ program DAMASK_spectral err_real_div_avg_two = 0.0_pReal err_real_div_max_inf = 0.0_pReal err_real_div_max_two = 0.0_pReal + err_real_div_avg_inf2 = 0.0_pReal + err_real_div_avg_two2 = 0.0_pReal + err_real_div_max_inf2 = 0.0_pReal + err_real_div_max_two2 = 0.0_pReal !!!!!!!!!!!!!!!!!!!!!!!! end divergence debugging call dfftw_execute_dft_r2c(plan_fft(1),workfft,workfft) ! FFT of pstress @@ -690,15 +791,17 @@ program DAMASK_spectral !!!!!!!!!!!!!!!!!!!!!!!! end divergence debugging do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1 + ! print*, workfft(2*i-1,j,k,:,:)+workfft(i*2,j,k,:,:)*cmplx(0.0,1.0)-pstress_field_hat(i,j,k,:,:) err_div = max(err_div, maxval(abs(math_mul33x3_complex(workfft(i*2-1,j,k,:,:)+& ! maximum of L infinity norm of div(stress), Suquet 2001 workfft(i*2, j,k,:,:)*img,xi(:,i,j,k)*minval(geomdimension))))) !!!!!!!!!!!!!!!!!!!!!!!! start divergence debugging + !if(abs(sqrt(sum(math_mul33x3_complex(workfft(i*2-1,j,k,:,:)+workfft(i*2,j,k,:,:)*img,xi(:,i,j,k)*minval(geomdimension)))**2.0))>err_div_max_two) print*, i,j,k err_div_max_two = max(err_div_max_two,abs(sqrt(sum(math_mul33x3_complex(workfft(i*2-1,j,k,:,:)+& ! maximum of L two norm of div(stress), Suquet 2001 - workfft(i*2, j,k,:,:)*img,xi(:,i,j,k)*minval(geomdimension)))**2.0))) + workfft(i*2,j,k,:,:)*img,xi(:,i,j,k)*minval(geomdimension)))**2.0))) err_div_avg_inf = err_div_avg_inf + (maxval(abs(math_mul33x3_complex(workfft(i*2-1,j,k,:,:)+& ! sum of squared L infinity norm of div(stress), Suquet 1998 - workfft(i*2, j,k,:,:)*img,xi(:,i,j,k)*minval(geomdimension)))))**2.0 - err_div_avg_two = err_div_avg_two + abs(sum((math_mul33x3_complex(workfft(i*2-1,j,k,:,:)+& ! sum of squared L2 norm of div(stress) ((sqrt())**2 missing), Suquet 1998 - workfft(i*2, j,k,:,:)*img,xi(:,i,j,k)*minval(geomdimension)))**2.0)) + workfft(i*2,j,k,:,:)*img,xi(:,i,j,k)*minval(geomdimension)))))**2.0 + err_div_avg_two = err_div_avg_two + abs(sum((math_mul33x3_complex(workfft(i*2-1,j,k,:,:)+& ! sum of squared L2 norm of div(stress) ((sqrt())**2 missing), Suquet 1998 + workfft(i*2,j,k,:,:)*img,xi(:,i,j,k)*minval(geomdimension)))**2.0)) !!!!!!!!!!!!!!!!!!!!!!!! end divergence debugging enddo; enddo; enddo @@ -708,23 +811,27 @@ program DAMASK_spectral do k = 1, resolution(3) n = 1 do j = 1, resolution(2) + !print*, xi(:,resolution(1)-i,j,k) + xi(:,i+2,n,m), resolution(1)-i,j,k err_div_avg_inf = err_div_avg_inf + (maxval(abs(math_mul33x3_complex& - (workfft(3+2*i,n,m,:,:)+workfft(4+i*2,n,m,:,:)*img,xi(:,resolution(1)-i,j,k)*minval(geomdimension)))))**2.0 - err_div_avg_two = err_div_avg_two + abs(sum((math_mul33x3_complex(workfft(3+2*i,n,m,:,:)+workfft(4+i*2,n,m,:,:)*img,& + (workfft(3+2*i,n,m,:,:)+workfft(4+i*2,n,m,:,:)*cmplx(0.0,-1.0),xi(:,resolution(1)-i,j,k)*minval(geomdimension)))))**2.0 + err_div_avg_two = err_div_avg_two + abs(sum((math_mul33x3_complex(workfft(3+2*i,n,m,:,:)+workfft(4+i*2,n,m,:,:)*cmplx(0.0,-1.0),& xi(:,resolution(1)-i,j,k)*minval(geomdimension)))**2.0)) - ! workfft(resolution(1)-i,j,k,:,:) = conjg(workfft(2+i,n,m,:,:)) original code for complex array, above little bit confusing because compley data is stored in real array +! print*, workfft(3+2*i,n,m,:,:)+workfft(4+i*2,n,m,:,:)*cmplx(0.0,-1.0)-pstress_field_hat(resolution(1)-i,j,k,:,:) + + ! workfft(resolution(1)-i,j,k,:,:) = conjg(workfft(2+i,n,m,:,:)) original code for complex array, code above is a little bit confusing because compley data is stored in real array if(n == 1) n = resolution(2) +1 n = n-1 enddo if(m == 1) m = resolution(3) +1 m = m -1 enddo; enddo - + ! print*, 'new' do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) !calculating divergence criteria for full field (no complex symmetry) - err_div_max_two2 = max(err_div_max_two,abs(sqrt(sum(math_mul33x3_complex(pstress_field_hat(i,j,k,:,:),xi(:,i,j,k)*& + if (abs(sqrt(sum(math_mul33x3_complex(pstress_field_hat(i,j,k,:,:),xi(:,i,j,k)*minval(geomdimension)))**2.0))>err_div_max_two2) print*, i,j,k + err_div_max_two2 = max(err_div_max_two2,abs(sqrt(sum(math_mul33x3_complex(pstress_field_hat(i,j,k,:,:),xi(:,i,j,k)*& minval(geomdimension)))**2.0))) - err_div_max_inf2 = max(err_div_max_inf2 , (maxval(abs(math_mul33x3_complex(pstress_field_hat(i,j,k,:,:),xi(:,i,j,k)*& - minval(geomdimension)))))) + err_div_max_inf2 = max(err_div_max_inf2,(maxval(abs(math_mul33x3_complex(pstress_field_hat(i,j,k,:,:),xi(:,i,j,k)*& + minval(geomdimension)))))) err_div_avg_inf2 = err_div_avg_inf2 + (maxval(abs(math_mul33x3_complex(pstress_field_hat(i,j,k,:,:),& xi(:,i,j,k)*minval(geomdimension)))))**2.0 err_div_avg_two2 = err_div_avg_two2 + abs(sum((math_mul33x3_complex(pstress_field_hat(i,j,k,:,:),& @@ -744,30 +851,65 @@ program DAMASK_spectral err_div = err_div/p_hat_avg !weigthting of error by average stress (L infinity norm) -!!!!!!!!!!!!!!!!!!!!!!!! start divergence debugging +!!!!!!!!!!!!!!!!!!!!!!!! start divergence debugging +divergence_hat_full=0.0 !divergence in real space do k = 1, resolution(3) ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around) - k_s(3) = k-1 - if(k > resolution(3)/2+1) k_s(3) = k_s(3)-resolution(3) do j = 1, resolution(2) - k_s(2) = j-1 - if(j > resolution(2)/2+1) k_s(2) = k_s(2)-resolution(2) do i = 1, resolution(1)/2+1 - k_s(1) = i-1 - divergence_hat(i,j,k,1) = (workfft(i*2-1,j,k,1,1)+ workfft(i*2,j,k,1,1)*img)*(real(k_s(1))*img*pi*2.0)/geomdimension(1)& - + (workfft(i*2-1,j,k,2,1)+ workfft(i*2,j,k,2,1)*img)*(real(k_s(2))*img*pi*2.0)/geomdimension(2)& - + (workfft(i*2-1,j,k,3,1)+ workfft(i*2,j,k,3,1)*img)*(real(k_s(3))*img*pi*2.0)/geomdimension(3) - divergence_hat(i,j,k,2) = (workfft(i*2-1,j,k,1,2)+ workfft(i*2,j,k,1,2)*img)*(real(k_s(1))*img*pi*2.0)/geomdimension(1)& - + (workfft(i*2-1,j,k,2,2)+ workfft(i*2,j,k,2,2)*img)*(real(k_s(2))*img*pi*2.0)/geomdimension(2)& - + (workfft(i*2-1,j,k,3,2)+ workfft(i*2,j,k,3,2)*img)*(real(k_s(3))*img*pi*2.0)/geomdimension(3) - divergence_hat(i,j,k,3) = (workfft(i*2-1,j,k,1,3)+ workfft(i*2,j,k,1,3)*img)*(real(k_s(1))*img*pi*2.0)/geomdimension(1)& - + (workfft(i*2-1,j,k,2,3)+ workfft(i*2,j,k,2,3)*img)*(real(k_s(2))*img*pi*2.0)/geomdimension(2)& - + (workfft(i*2-1,j,k,3,3)+ workfft(i*2,j,k,3,3)*img)*(real(k_s(3))*img*pi*2.0)/geomdimension(3) + divergence_hat(i,j,k,1) = (workfft(i*2-1,j,k,1,1)+ workfft(i*2,j,k,1,1)*img)*xi(1,i,j,k)*img*pi*2.0& + + (workfft(i*2-1,j,k,2,1)+ workfft(i*2,j,k,2,1)*img)*xi(2,i,j,k)*img*pi*2.0& + + (workfft(i*2-1,j,k,3,1)+ workfft(i*2,j,k,3,1)*img)*xi(3,i,j,k)*img*pi*2.0 + divergence_hat(i,j,k,2) = (workfft(i*2-1,j,k,1,2)+ workfft(i*2,j,k,1,2)*img)*xi(1,i,j,k)*img*pi*2.0& + + (workfft(i*2-1,j,k,2,2)+ workfft(i*2,j,k,2,2)*img)*xi(2,i,j,k)*img*pi*2.0& + + (workfft(i*2-1,j,k,3,2)+ workfft(i*2,j,k,3,2)*img)*xi(3,i,j,k)*img*pi*2.0 + divergence_hat(i,j,k,3) = (workfft(i*2-1,j,k,1,3)+ workfft(i*2,j,k,1,3)*img)*xi(1,i,j,k)*img*pi*2.0& + + (workfft(i*2-1,j,k,2,3)+ workfft(i*2,j,k,2,3)*img)*xi(2,i,j,k)*img*pi*2.0& + + (workfft(i*2-1,j,k,3,3)+ workfft(i*2,j,k,3,3)*img)*xi(3,i,j,k)*img*pi*2.0 + enddo; enddo; enddo + do k = 1, resolution(3) ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around) + do j = 1, resolution(2) + do i = 1, resolution(1)/2+1 + divergence_hat_full(i,j,k,1) = pstress_field_hat(i,j,k,1,1)*xi(1,i,j,k)*img*pi*2.0& + + pstress_field_hat(i,j,k,2,1)*xi(2,i,j,k)*img*pi*2.0& + + pstress_field_hat(i,j,k,3,1)*xi(3,i,j,k)*img*pi*2.0 + divergence_hat_full(i,j,k,2) = pstress_field_hat(i,j,k,1,2)*xi(1,i,j,k)*img*pi*2.0& + + pstress_field_hat(i,j,k,2,2)*xi(2,i,j,k)*img*pi*2.0& + + pstress_field_hat(i,j,k,3,2)*xi(3,i,j,k)*img*pi*2.0 + divergence_hat_full(i,j,k,3) = pstress_field_hat(i,j,k,1,3)*xi(1,i,j,k)*img*pi*2.0& + + pstress_field_hat(i,j,k,2,3)*xi(2,i,j,k)*img*pi*2.0& + + pstress_field_hat(i,j,k,3,3)*xi(3,i,j,k)*img*pi*2.0 enddo; enddo; enddo + ! do i = 0, resolution(1)/2-2 ! reconstruct data of conjugated complex (symmetric) part in Fourier spaced + ! m = 1 + ! do k = 1, resolution(3) + ! n = 1 + ! do j = 1, resolution(2) + ! divergence_hat_full(resolution(1)-i,j,k,1) = pstress_field_hat(resolution(1)-i,j,k,1,1)*xi(1,2+i,n,m)*img*pi*2.0& + ! + pstress_field_hat(resolution(1)-i,j,k,2,1)*xi(2,2+i,n,m)*img*pi*2.0& + ! + pstress_field_hat(resolution(1)-i,j,k,3,1)*xi(3,2+i,n,m)*img*pi*2.0 + ! divergence_hat_full(resolution(1)-i,j,k,2) = pstress_field_hat(resolution(1)-i,j,k,1,2)*xi(1,2+i,n,m)*img*pi*2.0& + ! + pstress_field_hat(resolution(1)-i,j,k,2,2)*xi(2,2+i,n,m)*img*pi*2.0& + ! + pstress_field_hat(resolution(1)-i,j,k,3,2)*xi(3,2+i,n,m)*img*pi*2.0 + ! divergence_hat_full(resolution(1)-i,j,k,3) = pstress_field_hat(resolution(1)-i,j,k,1,3)*xi(1,2+i,n,m)*img*pi*2.0& + ! + pstress_field_hat(resolution(1)-i,j,k,2,3)*xi(2,2+i,n,m)*img*pi*2.0& + ! + pstress_field_hat(resolution(1)-i,j,k,3,3)*xi(3,2+i,n,m)*img*pi*2.0 + ! if(n == 1) n = resolution(2) +1 + ! n = n-1 + ! enddo + ! if(m == 1) m = resolution(3) +1 + ! m = m -1 + ! enddo; enddo + print*, divergence_hat_full + + pause call dfftw_execute_dft_c2r(plan_div(2), divergence_hat, divergence) + call dfftw_execute_dft(plan_div(3), divergence_hat_full, divergence_hat_full2) divergence = divergence*wgt + divergence_hat_full2 = divergence_hat_full2*wgt + print*, divergence_hat_full2 do m = 1,3 ! L infinity norm of stress tensor p_real_avg_inf = max(p_real_avg_inf, sum(abs(pstress_av(:,m)))) @@ -779,15 +921,23 @@ program DAMASK_spectral do k = 1, resolution(3); do j = 1, resolution(2) ;do i = 1, resolution(1) err_real_div_max_inf = max(err_real_div_max_inf, maxval(divergence(i,j,k,:))) + err_real_div_max_inf2 = max(err_real_div_max_inf2, maxval(real(divergence_hat_full2(i,j,k,:)))) err_real_div_max_two = max(err_real_div_max_two, sqrt(sum(divergence(i,j,k,:)**2.0))) + err_real_div_max_two2 = max(err_real_div_max_two2, sqrt(sum(real(divergence_hat_full2(i,j,k,:))**2.0))) err_real_div_avg_inf = err_real_div_avg_inf + (maxval(divergence(i,j,k,:)))**2.0 + err_real_div_avg_inf2 = err_real_div_avg_inf2 + (maxval(real(divergence_hat_full2(i,j,k,:))))**2.0 err_real_div_avg_two = err_real_div_avg_two + sum(divergence(i,j,k,:)**2.0) ! don't take square root just to square it again + err_real_div_avg_two2 = err_real_div_avg_two2 + sum(real(divergence_hat_full2(i,j,k,:))**2.0) ! don't take square root just to square it again enddo; enddo; enddo err_real_div_max_inf = err_real_div_max_inf/p_real_avg_inf + err_real_div_max_inf2 = err_real_div_max_inf2/p_real_avg_inf err_real_div_max_two = err_real_div_max_two/p_real_avg_two + err_real_div_max_two2 = err_real_div_max_two2/p_real_avg_two err_real_div_avg_inf = sqrt(err_real_div_avg_inf*wgt)/p_real_avg_inf + err_real_div_avg_inf2 = sqrt(err_real_div_avg_inf2*wgt)/p_real_avg_inf err_real_div_avg_two = sqrt(err_real_div_avg_two*wgt)/p_real_avg_two + err_real_div_avg_two2 = sqrt(err_real_div_avg_two2*wgt)/p_real_avg_two !!!!!!!!!!!!!!!!!!!!!!!! end divergence debugging if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat @@ -796,7 +946,7 @@ program DAMASK_spectral do l = 1,3; do m = 1,3 xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k) enddo; enddo - temp33_Real = math_inv3x3(math_mul3333xx33(c0, xiDyad)) + temp33_Real = math_inv3x3(math_mul3333xx33(c0_reference, xiDyad)) else xiDyad = 0.0_pReal temp33_Real = 0.0_pReal @@ -839,18 +989,22 @@ program DAMASK_spectral print '(2(a,E8.2))', ' error divergence: ',err_div, ' Tol. = ', err_div_tol !!!!!!!!!!!!!!!!!!!!!!!! start divergence debugging - print '((a,E12.7))', ' error divergence FT (max,inf): ',err_div_max_inf - print '((a,E12.7))', ' error divergence FT (max,inf2): ',err_div_max_inf2 - print '((a,E12.7))', ' error divergence FT (max,two): ',err_div_max_two - print '((a,E12.7))', ' error divergence FT (max,two2): ',err_div_max_two2 - print '((a,E12.6))', ' error divergence FT (avg,inf): ',err_div_avg_inf - print '((a,E12.6))', ' error divergence FT (avg,inf2): ',err_div_avg_inf2 - print '((a,E12.7))', ' error divergence FT (avg,two): ',err_div_avg_two - print '((a,E12.7))', ' error divergence FT (avg,two2): ',err_div_avg_two2 + print '((a,E16.11))', ' error divergence FT (max,inf): ',err_div_max_inf + print '((a,E16.11))', ' error divergence FT (max,inf2): ',err_div_max_inf2 + print '((a,E16.11))', ' error divergence FT (max,two): ',err_div_max_two + print '((a,E16.11))', ' error divergence FT (max,two2): ',err_div_max_two2 + print '((a,E16.11))', ' error divergence FT (avg,inf): ',err_div_avg_inf + print '((a,E16.11))', ' error divergence FT (avg,inf2): ',err_div_avg_inf2 + print '((a,E16.11))', ' error divergence FT (avg,two): ',err_div_avg_two + print '((a,E16.11))', ' error divergence FT (avg,two2): ',err_div_avg_two2 print '((a,E8.2))', ' error divergence Real (max,inf): ',err_real_div_max_inf + print '((a,E8.2))', ' error divergence Real (max,inf2): ',err_real_div_max_inf2 print '((a,E8.2))', ' error divergence Real (max,two): ',err_real_div_max_two + print '((a,E8.2))', ' error divergence Real (max,two2): ',err_real_div_max_two2 print '((a,E8.2))', ' error divergence Real (avg,inf): ',err_real_div_avg_inf + print '((a,E8.2))', ' error divergence Real (avg,inf2): ',err_real_div_avg_inf2 print '((a,E8.2))', ' error divergence Real (avg,two): ',err_real_div_avg_two + print '((a,E8.2))', ' error divergence Real (avg,two2): ',err_real_div_avg_two2 !!!!!!!!!!!!!!!!!!!!!!!! end divergence debugging print '(2(a,E8.2))', ' error stress: ',err_stress, ' Tol. = ', err_stress_tol print '(2(a,E8.2))', ' error deformation gradient: ',err_defgrad,' Tol. = ', err_defgrad_tol @@ -858,7 +1012,7 @@ program DAMASK_spectral if((err_stress > err_stress_tol .or. err_defgrad > err_defgrad_tol) .and. err_div < err_div_tol) then ! change to calculation of BCs, reset damper etc. calcmode = 0_pInt defgradAimCorr = 0.0_pReal - damper = damper * 0.9_pReal + damper = 1.0_pReal endif end select enddo ! end looping when convergency is achieved diff --git a/code/math.f90 b/code/math.f90 index 704c9c216..46109cc66 100644 --- a/code/math.f90 +++ b/code/math.f90 @@ -1165,6 +1165,23 @@ pure function math_transpose3x3(A) forall (i=1:9) math_Plain33to9(i) = m33(mapPlain(1,i),mapPlain(2,i)) endfunction math_Plain33to9 + + +!******************************************************************** +! convert symmetric 3x3 matrix into plain vector 6x1 +!******************************************************************** + pure function math_Plain33to6(m33) + + use prec, only: pReal,pInt + implicit none + + real(pReal), dimension(3,3), intent(in) :: m33 + real(pReal), dimension(6) :: math_Plain33to6 + integer(pInt) i + + forall (i=1:6) math_Plain33to6(i) = m33(mapMandel(1,i),mapMandel(2,i)) + + endfunction math_Plain33to6 !******************************************************************** @@ -1313,6 +1330,43 @@ pure function math_transpose3x3(A) endfunction math_Mandel3333to66 +!******************************************************************** +! convert symmetric 3x3x3x3 tensor into Plain matrix 6x6 +!******************************************************************** + pure function math_Plain3333to66(m3333) + + use prec, only: pReal,pInt + implicit none + + real(pReal), dimension(3,3,3,3), intent(in) :: m3333 + real(pReal), dimension(6,6) :: math_Plain3333to66 + integer(pInt) i,j + + forall (i=1:6,j=1:6) math_Plain3333to66(i,j) = & + m3333(mapMandel(1,i),mapMandel(2,i),mapMandel(1,j),mapMandel(2,j)) + + endfunction math_Plain3333to66 + +!******************************************************************** +! convert Plain matrix 6x6 back to symmetric 3x3x3x3 tensor +!******************************************************************** + pure function math_Plain66to3333(m66) + + use prec, only: pReal,pInt + implicit none + + real(pReal), dimension(6,6), intent(in) :: m66 + real(pReal), dimension(3,3,3,3) :: math_Plain66to3333 + integer(pInt) i,j + + forall (i=1:6,j=1:6) + math_Plain66to3333(mapMandel(1,i),mapMandel(2,i),mapMandel(1,j),mapMandel(2,j)) = m66(i,j) + math_Plain66to3333(mapMandel(2,i),mapMandel(1,i),mapMandel(1,j),mapMandel(2,j)) = m66(i,j) + math_Plain66to3333(mapMandel(1,i),mapMandel(2,i),mapMandel(2,j),mapMandel(1,j)) = m66(i,j) + math_Plain66to3333(mapMandel(2,i),mapMandel(1,i),mapMandel(2,j),mapMandel(1,j)) = m66(i,j) + end forall + + endfunction math_Plain66to3333 !******************************************************************** diff --git a/code/mpie_spectral2d.f90 b/code/mpie_spectral2d.f90 deleted file mode 100644 index ade9ab7b3..000000000 --- a/code/mpie_spectral2d.f90 +++ /dev/null @@ -1,626 +0,0 @@ -! Copyright 2011 Max-Planck-Institut für Eisenforschung GmbH -! -! This file is part of DAMASK, -! the Düsseldorf Advanced MAterial Simulation Kit. -! -! DAMASK is free software: you can redistribute it and/or modify -! it under the terms of the GNU General Public License as published by -! the Free Software Foundation, either version 3 of the License, or -! (at your option) any later version. -! -! DAMASK is distributed in the hope that it will be useful, -! but WITHOUT ANY WARRANTY; without even the implied warranty of -! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -! GNU General Public License for more details. -! -! You should have received a copy of the GNU General Public License -! along with DAMASK. If not, see . -! -!############################################################## -!* $Id: mpie_spectral2d.f90 665 2010-10-13 16:04:44Z MPIE\m.diehl $ -!******************************************************************** -! Material subroutine for BVP solution using spectral method -! Version for 2D Problems, suitable for testing and implementation of new features -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -! Not working by now due to changes on other routines -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -! written by P. Eisenlohr, -! F. Roters, -! L. Hantcherli, -! W.A. Counts -! D.D. Tjahjanto -! C. Kords -! M. Diehl -! R. Lebensohn -! -! MPI fuer Eisenforschung, Duesseldorf -! -!******************************************************************** -! Usage: -! - start program with mpie_spectral PathToMeshFile/NameOfMesh.mesh -! PathToLoadFile/NameOfLoadFile.load -! - PathToLoadFile will be the working directory -! - make sure the file "material.config" exists in the working -! directory -!******************************************************************** -program DAMASK_spectral -!******************************************************************** - - use DAMASK_interface - use prec, only: pInt, pReal - use IO - use math - use CPFEM, only: CPFEM_general - use numerics, only: relevantStrain, rTol_crystalliteStress - - implicit none - include 'include/fftw3.f' !header file for fftw3 (declaring variables). Library file is also needed - -! variables to read from loadcase and mesh file - real(pReal), dimension(9) :: valuevector ! stores information temporarily from loadcase file - integer(pInt), parameter :: maxNchunksInput = 24 ! 4 identifiers, 18 values for the matrices and 2 scalars - integer(pInt), dimension (1+maxNchunksInput*2) :: posInput - integer(pInt), parameter :: maxNchunksMesh = 7 ! 4 identifiers, 3 values - integer(pInt), dimension (1+2*maxNchunksMesh) :: posMesh - integer(pInt) unit, N_l, N_s, N_t, N_n ! numbers of identifiers - character(len=1024) path, line - logical gotResolution,gotDimension,gotHomogenization - logical, dimension(9) :: bc_maskvector - -! variables storing information from loadcase file - real(pReal) timeinc - real(pReal), dimension (:,:,:), allocatable :: bc_velocityGrad, & - bc_stress ! velocity gradient and stress BC - real(pReal), dimension(:), allocatable :: bc_timeIncrement ! length of increment - integer(pInt) N_Loadcases, steps - integer(pInt), dimension(:), allocatable :: bc_steps ! number of steps - logical, dimension(:,:,:,:), allocatable :: bc_mask ! mask of boundary conditions - -! variables storing information from mesh file - real(pReal) wgt - real(pReal), dimension(3) :: meshdimension - integer(pInt) homog, prodnn - integer(pInt), dimension(3) :: resolution - -! stress etc. - real(pReal), dimension(3,3) :: ones, zeroes, temp33_Real, damper,& - pstress, pstress_av, cstress_av, defgrad_av,& - defgradAim, defgradAimOld, defgradAimCorr, defgradAimCorrPrev,& - mask_stress, mask_defgrad - real(pReal), dimension(3,3,3,3) :: dPdF, c0, s0 - real(pReal), dimension(6) :: cstress ! cauchy stress in Mandel notation - real(pReal), dimension(6,6) :: dsde, c066, s066 - real(pReal), dimension(:,:,:,:), allocatable :: defgradold, cstress_field, defgrad - complex(pReal), dimension(:,:,:,:), allocatable :: pstress_field, tau - complex(pReal), dimension(:,:), allocatable :: ddefgrad - -! variables storing information for spectral method - complex(pReal), dimension(:,:,:,:), allocatable :: workfft - complex(pReal), dimension(3,3) :: temp33_Complex - real(pReal), dimension(3,3) :: xinormdyad - real(pReal), dimension(:,:,:,:,:,:), allocatable :: gamma_hat - real(pReal), dimension(:,:,:), allocatable :: xi - integer(pInt), dimension(2) :: k_s - integer*8, dimension(3,3,3) :: plan_fft - -! convergence etc. - real(pReal) err_div, err_stress, err_defgrad - real(pReal) err_div_tol, err_stress_tol, err_stress_tolrel, sigma0 - integer(pInt) itmax, ierr - logical errmatinv - -! loop variables etc. - real(pReal) guessmode ! flip-flop to guess defgrad fluctuation field evolution - integer(pInt) i, j, k, l, m, n, p - integer(pInt) loadcase, ielem, iter, calcmode, CPFEM_mode - - real(pReal) temperature ! not used, but needed for call to CPFEM_general - -!gmsh output - character(len=1024) :: nriter - character(len=1024) :: nrstep - character(len=1024) :: nrloadcase - real(pReal), dimension(:,:,:), allocatable :: displacement -!gmsh output - -!Initializing - bc_maskvector = '' - unit = 234_pInt - - ones = 1.0_pReal - zeroes = 0.0_pReal - - N_l = 0_pInt - N_s = 0_pInt - N_t = 0_pInt - N_n = 0_pInt - - resolution = 1_pInt; meshdimension = 0.0_pReal - - err_div_tol = 1.0e-4 - itmax = 250_pInt - err_stress_tolrel=0.01 - - temperature = 300.0_pReal - - gotResolution =.false.; gotDimension =.false.; gotHomogenization = .false. - - if (IargC() /= 2) call IO_error(102) ! check for correct number of given arguments - -! Reading the loadcase file and assign variables - path = getLoadcaseName() - print*,'Loadcase: ',trim(path) - print*,'Workingdir: ',trim(getSolverWorkingDirectoryName()) - - if (.not. IO_open_file(unit,path)) call IO_error(45,ext_msg = path) - - rewind(unit) - do - read(unit,'(a1024)',END = 101) line - if (IO_isBlank(line)) cycle ! skip empty lines - posInput = IO_stringPos(line,maxNchunksInput) - do i = 1, maxNchunksInput, 1 - select case (IO_lc(IO_stringValue(line,posInput,i))) - case('l','velocitygrad') - N_l = N_l+1 - case('s','stress') - N_s = N_s+1 - case('t','time','delta') - N_t = N_t+1 - case('n','incs','increments','steps') - N_n = N_n+1 - end select - enddo ! count all identifiers to allocate memory and do sanity check - if ((N_l /= N_s).or.(N_s /= N_t).or.(N_t /= N_n)) & ! sanity check - call IO_error(46,ext_msg = path) !error message for incomplete input file - - enddo - -! allocate memory depending on lines in input file -101 N_Loadcases = N_l - - allocate (bc_velocityGrad(3,3,N_Loadcases)); bc_velocityGrad = 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_timeIncrement(N_Loadcases)); bc_timeIncrement = 0.0_pReal - allocate (bc_steps(N_Loadcases)); bc_steps = 0_pInt - - rewind(unit) - i = 0_pInt - do - read(unit,'(a1024)',END = 200) line - if (IO_isBlank(line)) cycle ! skip empty lines - i = i + 1 - posInput = IO_stringPos(line,maxNchunksInput) - do j = 1,maxNchunksInput,2 - select case (IO_lc(IO_stringValue(line,posInput,j))) - case('l','velocitygrad') - valuevector = 0.0_pReal - forall (k = 1:9) bc_maskvector(k) = IO_stringValue(line,posInput,j+k) /= '#' - do k = 1,9 - if (bc_maskvector(k)) valuevector(k) = IO_floatValue(line,posInput,j+k) ! assign values for the velocity gradient matrix - enddo - bc_mask(:,:,1,i) = reshape(bc_maskvector,(/3,3/)) - bc_velocityGrad(:,:,i) = reshape(valuevector,(/3,3/)) - case('s','stress') - valuevector = 0.0_pReal - forall (k = 1:9) bc_maskvector(k) = IO_stringValue(line,posInput,j+k) /= '#' - do k = 1,9 - if (bc_maskvector(k)) valuevector(k) = IO_floatValue(line,posInput,j+k) ! assign values for the bc_stress matrix - enddo - bc_mask(:,:,2,i) = reshape(bc_maskvector,(/3,3/)) - bc_stress(:,:,i) = reshape(valuevector,(/3,3/)) - case('t','time','delta') ! increment time - bc_timeIncrement(i) = IO_floatValue(line,posInput,j+1) - case('n','incs','increments','steps') ! bc_steps - bc_steps(i) = IO_intValue(line,posInput,j+1) - end select - enddo; enddo - -200 close(unit) - - do i = 1, N_Loadcases - if (any(bc_mask(:,:,1,i) == bc_mask(:,:,2,i))) call IO_error(47,i) ! bc_mask consistency - print '(a,/,3(3(f12.6,x)/))','L',bc_velocityGrad(:,:,i) - print '(a,/,3(3(f12.6,x)/))','bc_stress',bc_stress(:,:,i) - print '(a,/,3(3(l,x)/))','bc_mask for velocitygrad',bc_mask(:,:,1,i) - print '(a,/,3(3(l,x)/))','bc_mask for stress',bc_mask(:,:,2,i) - print *,'time',bc_timeIncrement(i) - print *,'incs',bc_steps(i) - print *, '' - enddo - -!read header of mesh file to get the information needed before the complete mesh file is intepretated by mesh.f90 - path = getSolverJobName() - print*,'JobName: ',trim(path) - if (.not. IO_open_file(unit,trim(path)//InputFileExtension)) call IO_error(101,ext_msg = path) - - rewind(unit) - do - read(unit,'(a1024)',END = 100) line - if (IO_isBlank(line)) cycle ! skip empty lines - posMesh = IO_stringPos(line,maxNchunksMesh) - - select case ( IO_lc(IO_StringValue(line,posMesh,1)) ) - case ('dimension') - gotDimension = .true. - do i = 2,6,2 - select case (IO_lc(IO_stringValue(line,posMesh,i))) - case('x') - meshdimension(1) = IO_floatValue(line,posMesh,i+1) - case('y') - meshdimension(2) = IO_floatValue(line,posMesh,i+1) - case('z') - meshdimension(3) = IO_floatValue(line,posMesh,i+1) - end select - enddo - case ('homogenization') - gotHomogenization = .true. - homog = IO_intValue(line,posMesh,2) - case ('resolution') - gotResolution = .true. - do i = 2,6,2 - select case (IO_lc(IO_stringValue(line,posMesh,i))) - case('a') - resolution(1) = IO_intValue(line,posMesh,i+1) - case('b') - resolution(2) = IO_intValue(line,posMesh,i+1) - case('c') - resolution(3) = IO_intValue(line,posMesh,i+1) - end select - enddo - end select - if (gotDimension .and. gotHomogenization .and. gotResolution) exit - if (resolution(3) /=1) exit - enddo - 100 close(unit) - - print '(a,/,i4,i4,i4)','resolution a b c', resolution - print '(a,/,f6.1,f6.1,f6.1)','dimension x y z', meshdimension - print *,'homogenization',homog - print *, '' - - allocate (workfft(resolution(1),resolution(2),3,3)); workfft = 0.0_pReal - allocate (gamma_hat(resolution(1),resolution(2),3,3,3,3)); gamma_hat = 0.0_pReal - allocate (xi(resolution(1),resolution(2),3)); xi = 0.0_pReal - allocate (pstress_field(resolution(1),resolution(2),3,3)); pstress_field = 0.0_pReal - allocate (cstress_field(resolution(1),resolution(2),3,3)); cstress_field = 0.0_pReal - allocate (tau(resolution(1),resolution(2),3,3)); tau = 0.0_pReal - allocate (displacement(resolution(1),resolution(2),3)); displacement = 0.0_pReal - allocate (defgrad(resolution(1),resolution(2),3,3)); defgrad = 0.0_pReal - allocate (defgradold(resolution(1),resolution(2),3,3)); defgradold = 0.0_pReal - allocate (ddefgrad(resolution(1),resolution(2))); ddefgrad = 0.0_pReal - -! Initialization of fftw (see manual on fftw.org for more details) - call dfftw_init_threads(ierr) - call dfftw_plan_with_nthreads(4) - do m = 1,3; do n = 1,3 - call dfftw_plan_dft_2d(plan_fft(1,m,n),resolution(1),resolution(2),& - cstress_field(:,:,m,n), workfft(:,:,m,n), FFTW_PATIENT, FFTW_FORWARD) !only for calculation of div (P) - call dfftw_plan_dft_2d(plan_fft(2,m,n),resolution(1),resolution(2),& - tau(:,:,m,n), workfft(:,:,m,n), FFTW_PATIENT, FFTW_FORWARD) - call dfftw_plan_dft_2d(plan_fft(3,m,n),resolution(1),resolution(2),& - workfft(:,:,m,n), ddefgrad(:,:), FFTW_PATIENT, FFTW_BACKWARD) - enddo; enddo - - prodnn = resolution(1)*resolution(2) - wgt = 1_pReal/real(prodnn, pReal) - defgradAim = math_I3 - defgradAimOld = math_I3 - defgrad_av = math_I3 -! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field - ielem = 0_pInt - c066 = 0.0_pReal - do j = 1, resolution(3); do i = 1, resolution(2) - defgradold(i,j,:,:) = math_I3 !no deformation at the beginning - defgrad(i,j,:,:) = math_I3 - ielem = ielem +1 - call CPFEM_general(2,math_I3,math_I3,temperature,0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF) - c066 = c066 + dsde - enddo; enddo - c066 = c066 * wgt - c0 = math_mandel66to3333(c066) - call math_invert(6, c066, s066,i, errmatinv) - s0 = math_mandel66to3333(s066) - -!calculation of xinormdyad (to calculate gamma_hat) and xi (waves, for proof of equilibrium) - - do j = 1, resolution(2) - k_s(2) = j-1 - if(j > resolution(2)/2+1) k_s(2) = k_s(2)-resolution(2) - do i = 1, resolution(1) - k_s(1) = i-1 - if(i > resolution(1)/2+1) k_s(1) = k_s(1)-resolution(1) - xi(i,j,3) = 0.0_pReal - xi(i,j,2) = real(k_s(2), pReal)/meshdimension(2) - xi(i,j,1) = real(k_s(1), pReal)/meshdimension(1) - if (any(xi(i,j,:) /= 0.0_pReal)) then - do l = 1,2; do m = 1,2 - xinormdyad(l,m) = xi(i,j, l)*xi(i,j, m)/sum(xi(i,j,:)**2) - enddo; enddo - else - xinormdyad = 0.0_pReal - endif - temp33_Real = math_mul3333xx33(c0, xinormdyad) - temp33_Real = math_inv3x3(temp33_Real) - do l=1,3; do m=1,3; do n=1,3; do p=1,3 - gamma_hat(i,j, l,m,n,p) = - temp33_Real(l,n) * xinormdyad(m,p) - ! gamma_hat(i,j,k, l,m,n,p) = - 0.5_pReal * temp33_Real(l,n) * xinormdyad(m,p)& ! symmetrization???????? - ! - 0.5_pReal * temp33_Real(m,n) * xinormdyad(l,p) - enddo; enddo; enddo; enddo - enddo; enddo - - open(539,file='stress-strain.out') -! Initialization done - -!************************************************************* -!Loop over loadcases defined in the loadcase file - do loadcase = 1, N_Loadcases -!************************************************************* - - timeinc = bc_timeIncrement(loadcase)/bc_steps(loadcase) - guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first step - - mask_defgrad = merge(ones,zeroes,bc_mask(:,:,1,loadcase)) - mask_stress = merge(ones,zeroes,bc_mask(:,:,2,loadcase)) - damper = ones/10 -!************************************************************* -! loop oper steps defined in input file for current loadcase - do steps = 1, bc_steps(loadcase) -!************************************************************* - temp33_Real = defgradAim - defgradAim = defgradAim & ! update macroscopic displacement gradient (defgrad BC) - + guessmode * mask_stress * (defgradAim - defgradAimOld) & - + math_mul33x33(bc_velocityGrad(:,:,loadcase), defgradAim)*timeinc - defgradAimOld = temp33_Real - - do j = 1, resolution(2); do i = 1, resolution(1) - temp33_Real = defgrad(i,j,:,:) - defgrad(i,j,:,:) = defgrad(i,j,:,:)& ! old fluctuations as guess for new step, no fluctuations for new loadcase - + guessmode * (defgrad(i,j,:,:) - defgradold(i,j,:,:))& - + (1.0_pReal-guessmode) * math_mul33x33(bc_velocityGrad(:,:,loadcase),defgradold(i,j,:,:))*timeinc - defgradold(i,j,:,:) = temp33_Real - enddo; enddo - - guessmode = 1.0_pReal ! keep guessing along former trajectory during same loadcase - calcmode = 0_pInt ! start calculation of BC fullfillment - CPFEM_mode = 1_pInt ! winding forward - iter = 0_pInt - err_div= 2_pReal * err_div_tol ! go into loop - defgradAimCorr = 0.0_pReal ! reset damping calculation - damper = damper * 0.9_pReal - -!************************************************************* -! convergence loop - do while( iter <= itmax .and. & - (err_div > err_div_tol .or. & - err_stress > err_stress_tol)) - iter = iter + 1 - print '(A,I5.5,tr2,A,I5.5)', ' Step = ',steps,'Iteration = ',iter -!************************************************************* - -! adjust defgrad to fulfill BCs - select case (calcmode) - case (0) - print *, 'Update Stress Field (constitutive evaluation P(F))' - ielem = 0_pInt - do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1 - call CPFEM_general(3, defgradold(i,j,:,:), defgrad(i,j,:,:),& - temperature,timeinc,ielem,1_pInt,& - cstress,dsde, pstress, dPdF) - enddo; enddo - - ielem = 0_pInt - do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1 - call CPFEM_general(CPFEM_mode,& ! first element in first iteration retains CPFEM_mode 1, - defgradold(i,j,:,:), defgrad(i,j,:,:),& ! others get 2 (saves winding forward effort) - temperature,timeinc,ielem,1_pInt,& - cstress,dsde, pstress, dPdF) - CPFEM_mode = 2_pInt - pstress_field(i,j,:,:) = pstress - cstress_field(i,j,:,:) = math_mandel6to33(cstress) - enddo; enddo - - do m = 1,3; do n = 1,3 - pstress_av(m,n) = sum(pstress_field(:,:,m,n)) * wgt - cstress_av(m,n) = sum(cstress_field(:,:,m,n)) * wgt - defgrad_av(m,n) = sum(defgrad(:,:,m,n)) * wgt - enddo; enddo - - err_stress = maxval(abs(mask_stress * (cstress_av - bc_stress(:,:,loadcase)))) - err_stress_tol = maxval(abs(cstress_av))*err_stress_tolrel - - print*, 'Correcting deformation gradient to fullfill BCs' - defgradAimCorrPrev = defgradAimCorr - defgradAimCorr = -mask_stress * math_mul3333xx33(s0, (mask_stress*(cstress_av - bc_stress(:,:,loadcase)))) - - do m=1,3; do n =1,3 ! calculate damper (correction is far to strong) - if ( sign(1.0_pReal,defgradAimCorr(m,n))/=sign(1.0_pReal,defgradAimCorrPrev(m,n))) then - damper(m,n) = max(0.01_pReal,damper(m,n)*0.8) - else - damper(m,n) = min(1.0_pReal,damper(m,n) *1.2) - endif - enddo; enddo - defgradAimCorr = mask_Stress*(damper * defgradAimCorr) - defgradAim = defgradAim + defgradAimCorr - - do m = 1,3; do n = 1,3 - defgrad(:,:,m,n) = defgrad(:,:,m,n) + (defgradAim(m,n) - defgrad_av(m,n)) !anticipated target minus current state - enddo; enddo - err_div = 2 * err_div_tol - err_defgrad = maxval(abs(mask_defgrad * (defgrad_av - defgradAim))) - print '(a,/,3(3(f12.7,x)/))', ' Deformation Gradient: ',defgrad_av(1:3,:) - print '(a,/,3(3(f10.4,x)/))', ' Cauchy Stress [MPa]: ',cstress_av(1:3,:)/1.e6 - print '(a,E8.2)', ' error defgrad ',err_defgrad - print '(2(a,E8.2))', ' error stress ',err_stress,' Tol. = ', err_stress_tol*0.8 - if(err_stress < err_stress_tol*0.8) then - calcmode = 1 - endif - -! Using the spectral method to calculate the change of deformation gradient, check divergence of stress field in fourier space - case (1) - print *, 'Update Stress Field (constitutive evaluation P(F))' - ielem = 0_pInt - do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1 - call CPFEM_general(3, defgradold(i,j,:,:), defgrad(i,j,:,:),& - temperature,timeinc,ielem,1_pInt,& - cstress,dsde, pstress, dPdF) - enddo; enddo - - ielem = 0_pInt - do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1 - call CPFEM_general(2,& - defgradold(i,j,:,:), defgrad(i,j,:,:),& - temperature,timeinc,ielem,1_pInt,& - cstress,dsde, pstress, dPdF) - pstress_field(i,j,:,:) = pstress - cstress_field(i,j,:,:) = math_mandel6to33(cstress) - enddo; enddo - - do j = 1, resolution(2); do i = 1, resolution(1) - tau(i,j,:,:) = cstress_field(i,j,:,:) - math_mul3333xx33(c0, defgrad(i,j,:,:)-math_I3) - enddo; enddo - - print *, 'Calculating equilibrium using spectral method' - err_div = 0.0_pReal; sigma0 = 0.0_pReal - do m = 1,3; do n = 1,3 - call dfftw_execute_dft(plan_fft(1,m,n), cstress_field(:,:,m,n),workfft(:,:,m,n)) - if(n==3) sigma0 = max(sigma0, sum(abs(workfft(1,1,m,:)))) ! L infinity Norm of stress tensor - enddo; enddo - - do j = 1, resolution(2); do i = 1, resolution(1) - err_div = err_div + (maxval(abs(math_mul33x3_complex(workfft(i,j,:,:),xi(i,j,:))))) ! L infinity Norm of div(stress) - enddo; enddo - err_div = err_div/real(prodnn, pReal)/sigma0 !weighting of error - - do m = 1,3; do n = 1,3 - call dfftw_execute_dft(plan_fft(2,m,n), tau(:,:,m,n), workfft(:,:,m,n)) - enddo; enddo - - do j = 1, resolution(2); do i = 1, resolution(1) - temp33_Complex = 0.0_pReal - do m = 1,3; do n = 1,3 - temp33_Complex(m,n) = sum(gamma_hat(i,j,m,n,:,:) * workfft(i,j,:,:)) - enddo; enddo - workfft(i,j,:,:) = temp33_Complex(:,:) - enddo; enddo - workfft(1,1,:,:) = zeroes!???? - - do m = 1,3; do n = 1,3 - call dfftw_execute_dft(plan_fft(3,m,n), workfft(:,:,m,n),ddefgrad(:,:)) - defgrad(:,:,m,n) = defgrad_av(m,n) + real(ddefgrad, pReal) * wgt - pstress_av(m,n) = sum(pstress_field(:,:,m,n))*wgt - cstress_av(m,n) = sum(cstress_field(:,:,m,n))*wgt - defgrad_av(m,n) = sum(defgrad(:,:,m,n))*wgt - defgrad(:,:,m,n) = defgrad(:,:,m,n) + (defgradAim(m,n) - defgrad_av(m,n)) !anticipated target minus current state - enddo; enddo - - err_stress = maxval(abs(mask_stress * (cstress_av - bc_stress(:,:,loadcase)))) - err_stress_tol = maxval(abs(cstress_av))*err_stress_tolrel !accecpt relativ error specified - - print '(2(a,E8.2))', ' error divergence ',err_div,' Tol. = ', err_div_tol - print '(2(a,E8.2))', ' error stress ',err_stress,' Tol. = ', err_stress_tol - if(err_stress > err_stress_tol .and. err_div < err_div_tol) then ! change to calculation of BCs, reset damper etc. - calcmode = 0 - defgradAimCorr = 0.0_pReal - damper = damper * 0.9_pReal - endif - end select - enddo ! end looping when convergency is achieved - - write(539,'(E12.6,a,E12.6)'),defgrad_av(3,3)-1,' ', cstress_av(3,3) - print '(a,/,3(3(f12.7,x)/))', ' Deformation Gradient: ',defgrad_av(1:3,:) - print *, '' - print '(a,/,3(3(f10.4,x)/))', ' Cauchy Stress [MPa]: ',cstress_av(1:3,:)/1.e6 - print '(A)', '************************************************************' - -! Postprocessing (gsmh output) - - temp33_Real(1,:) = 0.0_pReal; temp33_Real(1,3) = -(real(resolution(3))/meshdimension(3)) ! start just below origin - k=1 - do j = 1, resolution(2); do i = 1, resolution(1) - if((j==1).and.(i==1)) then - temp33_Real(1,:) = temp33_Real(1,:) + math_mul33x3(defgrad(i,j,:,:),& - (/0.0_pReal,0.0_pReal,(real(resolution(3))/meshdimension(3))/)) - temp33_Real(2,:) = temp33_Real(1,:) - temp33_Real(3,:) = temp33_Real(1,:) - displacement(i,j,:) = temp33_Real(1,:) - else - if(i==1) then - temp33_Real(2,:) = temp33_Real(2,:) + math_mul33x3(defgrad(i,j,:,:),& - (/0.0_pReal,(real(resolution(2))/meshdimension(2)),0.0_pReal/)) - temp33_Real(3,:) = temp33_Real(2,:) - displacement(i,j,:) = temp33_Real(2,:) - else - temp33_Real(3,:) = temp33_Real(3,:) + math_mul33x3(defgrad(i,j,:,:),& - (/(real(resolution(1))/meshdimension(1)),0.0_pReal,0.0_pReal/)) - displacement(i,j,:) = temp33_Real(3,:) - endif - endif - enddo; enddo - - write(nrloadcase, *) loadcase; write(nriter, *) iter; write(nrstep, *) steps - open(589,file = 'stress' //trim(adjustl(nrloadcase))//'-'//trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh') - open(588,file = 'disgrad'//trim(adjustl(nrloadcase))//'-'//trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh') - write(589, '(4(A, /), I10)'), '$MeshFormat', '2.1 0 8', '$EndMeshFormat', '$Nodes', prodnn - write(588, '(4(A, /), I10)'), '$MeshFormat', '2.1 0 8', '$EndMeshFormat', '$Nodes', prodnn - - ielem = 0_pInt - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1 - write(589, '(I10, 3(tr2, E12.6))'), ielem, displacement(i,j,:) !for deformed configuration - write(588, '(I10, 3(tr2, E12.6))'), ielem, displacement(i,j,:) - ! write(589, '(4(I10,tr2))'), ielem, i-1,j-1,k-1 !for undeformed configuration - ! write(588, '(4(I10,tr2))'), ielem, i-1,j-1,k-1 - enddo; enddo; enddo - - write(589, '(2(A, /), I10)'), '$EndNodes', '$Elements', prodnn - write(588, '(2(A, /), I10)'), '$EndNodes', '$Elements', prodnn - - do i = 1, prodnn - write(589, '(I10, A, I10)'), i, ' 15 2 1 2', i - write(588, '(I10, A, I10)'), i, ' 15 2 1 2', i - enddo - - write(589, '(A)'), '$EndElements' - write(588, '(A)'), '$EndElements' - write(589, '(8(A, /), I10)'), '$NodeData', '1','"'//trim(adjustl('stress'//trim(adjustl(nrloadcase))//'-'//& - trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh'))//'"','1','0.0', '3', '0', '9', prodnn - write(588, '(8(A, /), I10)'), '$NodeData', '1','"'//trim(adjustl('disgrad'//trim(adjustl(nrloadcase))//'-'//& - trim(adjustl(nrstep))//'-'//trim(adjustl(nriter))//'_cpfem.msh'))//'"','1','0.0', '3', '0', '9', prodnn - ielem = 0_pInt - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - ielem = ielem + 1 - write(589, '(i10, 9(tr2, E14.8))'), ielem, cstress_field(i,j,:,:) - write(588, '(i10, 9(tr2, E14.8))'), ielem, defgrad(i,j,:,:) - math_I3 - enddo; enddo; enddo - - write(589, *), '$EndNodeData' - write(588, *), '$EndNodeData' - close(589); close(588) - enddo ! end looping over steps in current loadcase - enddo ! end looping over loadcases -close(539) - -do i=1,3; do m = 1,3; do n = 1,3 - call dfftw_destroy_plan(plan_fft(i,m,n)) -enddo; enddo; enddo - -end program DAMASK_spectral - -!******************************************************************** -! quit subroutine to satisfy IO_error -! -!******************************************************************** -subroutine quit(id) - use prec - implicit none - - integer(pInt) id - - stop -end subroutine \ No newline at end of file