diff --git a/code/IO.f90 b/code/IO.f90 index c818e89ac..74850dc72 100644 --- a/code/IO.f90 +++ b/code/IO.f90 @@ -1062,7 +1062,7 @@ endfunction case (47) msg = 'mask consistency violated in spectral loadcase' case (48) - msg = 'stress symmetry violated in spectral loadcase' + msg = 'Non-positive relative tolerance for defGrad correction' case (50) msg = 'Error writing constitutive output description' case (100) diff --git a/code/math.f90 b/code/math.f90 index fc11f0a1a..ff5944e80 100644 --- a/code/math.f90 +++ b/code/math.f90 @@ -448,6 +448,27 @@ real(pReal), dimension(4,36), parameter :: math_symOperations = & endfunction +!************************************************************************** +! matrix multiplication 3333x33 = 33 (double contraction --> ijkl *kl = ij) +!************************************************************************** + pure function math_mul3333xx33(A,B) + + use prec, only: pReal, pInt + implicit none + + integer(pInt) i,j + real(pReal), dimension(3,3,3,3), intent(in) :: A + real(pReal), dimension(3,3), intent(in) :: B + real(pReal), dimension(3,3) :: C,math_mul3333xx33 + + do i = 1,3 + do j = 1,3 + math_mul3333xx33(i,j) = sum(A(i,j,:,:)*B(:,:)) + enddo; enddo + return + + endfunction + !************************************************************************** ! matrix multiplication 33x33 = 3x3 diff --git a/code/mpie_spectral.f90 b/code/mpie_spectral.f90 index d5a0f1796..49bb790a7 100644 --- a/code/mpie_spectral.f90 +++ b/code/mpie_spectral.f90 @@ -29,6 +29,7 @@ program mpie_spectral use IO use math use CPFEM, only: CPFEM_general + use numerics, only: relevantStrain, rTol_crystalliteStress, rTol_defgradAvg implicit none include 'fftw3.f' !header file for fftw3 (declaring variables). Library file is also needed @@ -60,13 +61,16 @@ program mpie_spectral integer(pInt), dimension(3) :: resolution ! stress etc. - real(pReal), dimension(3,3) :: pstress, defgradmacro, pstress_av, defgrad_av, temp33_Real + real(pReal), dimension(3,3) :: ones, zeroes, temp33_Real, damper,& + pstress, 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 (not needed) - real(pReal), dimension(6,6) :: dsde + real(pReal), dimension(6) :: cstress ! cauchy stress in Mandel notation + real(pReal), dimension(6,6) :: dsde, c066, s066 real(pReal), dimension(9,9) :: s099 real(pReal), dimension(:,:,:), allocatable :: ddefgrad - real(pReal), dimension(:,:,:,:,:), allocatable :: pstress_field, defgrad, defgradold + real(pReal), dimension(:,:,:,:,:), allocatable :: pstress_field, defgrad, defgradold, cstress_field ! variables storing information for spectral method complex(pReal), dimension(:,:,:,:,:), allocatable :: workfft @@ -77,28 +81,32 @@ program mpie_spectral integer(pInt), dimension(3) :: k_s integer*8, dimension(2,3,3) :: plan_fft -! convergency etc. - real(pReal) error, err_div, sigma0 +! convergence etc. + real(pReal) err_div, err_stress, err_defgrad + real(pReal) err_div_tol, err_stress_tol, err_defgrad_tol, 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 + 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 - real(pReal), dimension(:,:,:,:), allocatable :: displacement + 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 @@ -107,9 +115,12 @@ program mpie_spectral resolution = 1_pInt; meshdimension = 0.0_pReal xi = 0.0_pReal c0 = 0.0_pReal + + err_div_tol = 1.0e-4 + err_stress_tol = 1.0e6 + err_defgrad_tol = 1.0e-12 - error = 1.0e-4_pReal - itmax = 100_pInt + itmax = 50_pInt temperature = 300.0_pReal @@ -142,7 +153,7 @@ program mpie_spectral 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 + call IO_error(46,ext_msg = path) !error message for incomplete input file enddo @@ -232,11 +243,11 @@ program mpie_spectral do i = 2,6,2 select case (IO_lc(IO_stringValue(line,posMesh,i))) case('a') - resolution(1) = 2**IO_intValue(line,posMesh,i+1) + resolution(1) = IO_intValue(line,posMesh,i+1) case('b') - resolution(2) = 2**IO_intValue(line,posMesh,i+1) + resolution(2) = IO_intValue(line,posMesh,i+1) case('c') - resolution(3) = 2**IO_intValue(line,posMesh,i+1) + resolution(3) = IO_intValue(line,posMesh,i+1) end select enddo end select @@ -254,6 +265,7 @@ program mpie_spectral allocate (xinormdyad(resolution(1)/2+1,resolution(2),resolution(3),3,3)); xinormdyad = 0.0_pReal allocate (xi(resolution(1)/2+1,resolution(2),resolution(3),3)); xi = 0.0_pReal allocate (pstress_field(resolution(1),resolution(2),resolution(3),3,3)); pstress_field = 0.0_pReal + allocate (cstress_field(resolution(1),resolution(2),resolution(3),3,3)); cstress_field = 0.0_pReal allocate (displacement(resolution(1),resolution(2),resolution(3),3)); displacement = 0.0_pReal allocate (defgrad(resolution(1),resolution(2),resolution(3),3,3)); defgrad = 0.0_pReal allocate (defgradold(resolution(1),resolution(2),resolution(3),3,3)); defgradold = 0.0_pReal @@ -271,22 +283,18 @@ program mpie_spectral prodnn = resolution(1)*resolution(2)*resolution(3) wgt = 1_pReal/real(prodnn, pReal) - defgradmacro = math_I3 - -! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field, calculating compliance + defgradAim = math_I3 + defgradAimOld = math_I3 + defgrad_av = math_I3 +! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field ielem = 0_pInt 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 defgrad(i,j,k,:,:) = math_I3 ielem = ielem +1 call CPFEM_general(2,math_I3,math_I3,temperature,0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF) - c0 = c0 + dPdF enddo; enddo; enddo - call math_invert(9, math_plain3333to99(c0),s099,i, errmatinv) - if(errmatinv) call IO_error(45,ext_msg = "problem in c0 inversion") ! todo: change number and add message to io.f90 (and remove No. 48) - s0 = math_plain99to3333(s099) * real(prodnn, pReal) - !calculation of xinormdyad (to calculate gamma_hat) and xi (waves, for proof of equilibrium) do k = 1, resolution(3) k_s(3) = k-1 @@ -310,7 +318,6 @@ program mpie_spectral enddo; enddo; enddo open(539,file='stress-strain.out') - ! Initialization done !************************************************************* @@ -320,37 +327,69 @@ program mpie_spectral 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)) + !************************************************************* ! loop oper steps defined in input file for current loadcase do steps = 1, bc_steps(loadcase) !************************************************************* - defgradmacro = defgradmacro& ! update macroscopic displacement gradient (defgrad BC) - + math_mul33x33(bc_velocityGrad(:,:,loadcase), defgradmacro)*timeinc !todo: correct calculation? + 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 k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) temp33_Real = defgrad(i,j,k,:,:) - defgrad(i,j,k,:,:) = defgrad(i,j,k,:,:)& ! old fluctuations as guess for new step, no fluctuations for new loadcase + defgrad(i,j,k,:,:) = defgrad(i,j,k,:,:)& ! old fluctuations as guess for new step, no fluctuations for new loadcase + guessmode * (defgrad(i,j,k,:,:) - defgradold(i,j,k,:,:))& + (1.0_pReal-guessmode) * math_mul33x33(bc_velocityGrad(:,:,loadcase),defgradold(i,j,k,:,:))*timeinc defgradold(i,j,k,:,:) = temp33_Real enddo; enddo; enddo - guessmode = 1_pReal ! keep guessing along former trajectory during same loadcase - calcmode = 1_pInt + guessmode = 1.0_pReal ! keep guessing along former trajectory during same loadcase + calcmode = 1_pInt ! start calculation of BC fullfillment + CPFEM_mode = 1_pInt ! winding forward iter = 0_pInt - err_div= 2_pInt * error + err_stress= 2_pReal * err_stress_tol ! go into loop + defgradAimCorr = 0.0_pReal ! reset damping calculation + damper = ones/10 + do k = 1, resolution(3) + 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 + xi(i,j,k,3) = 0.0_pReal + if(resolution(3) > 1) xi(i,j,k,3) = real(k_s(3), pReal)/(meshdimension(3)*defgrad_av(3,3)) + xi(i,j,k,2) = real(k_s(2), pReal)/(meshdimension(2)*defgrad_av(2,2)) + xi(i,j,k,1) = real(k_s(1), pReal)/(meshdimension(1)*defgrad_av(1,1)) + if (any(xi(i,j,k,:) /= 0.0_pReal)) then + do l = 1,3; do m = 1,3 + xinormdyad(i,j,k, l,m) = xi(i,j,k, l)*xi(i,j,k, m)/sum(xi(i,j,k,:)**2) + enddo; enddo + endif + + enddo; enddo; enddo !************************************************************* -! convergency loop - do while((iter <= itmax).and.(err_div > error)) +! convergence loop + do while( iter <= itmax .and. & + (err_div > err_div_tol .or. & + err_stress > err_stress_tol .or. & + err_defgrad > err_defgrad_tol)) + iter = iter + 1 print '(A,I5.5,tr2,A,I5.5)', ' Step = ',steps,'Iteration = ',iter -!************************************************************* - err_div = 0.0_pReal; sigma0 = 0.0_pReal - pstress_av = 0.0_pReal; defgrad_av = 0.0_pReal +!************************************************************* + ! Calculate stress field for current deformation gradient using CPFEM_general - print *, 'Update Stress Field' + print *, 'Update Stress Field (constitutive evaluation P(F))' ielem = 0_pInt do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) ielem = ielem + 1 @@ -358,93 +397,140 @@ program mpie_spectral temperature,timeinc,ielem,1_pInt,& cstress,dsde, pstress, dPdF) enddo; enddo; enddo - - c0 = 0.0_pReal + cstress_av = 0.0_pReal + c0 = 0.0_pReal; c066 = 0.0_pReal ielem = 0_pInt do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) ielem = ielem + 1 - call CPFEM_general(calcmode,& ! first element in first iteration retains calcMode 1, others get 2 (saves winding forward effort) + call CPFEM_general(CPFEM_mode,& ! first element in first iteration retains CPFEM_mode 1, others get 2 (saves winding forward effort) defgradold(i,j,k,:,:), defgrad(i,j,k,:,:),& temperature,timeinc,ielem,1_pInt,& cstress,dsde, pstress, dPdF) - calcmode = 2 + CPFEM_mode = 2 c0 = c0 + dPdF + c066 = c066 + dsde pstress_field(i,j,k,:,:) = pstress - pstress_av = pstress_av + pstress ! average stress + cstress_field(i,j,k,:,:) = math_mandel6to33(cstress) + cstress_av = cstress_av + math_mandel6to33(cstress) ! average stress enddo; enddo; enddo - pstress_av = pstress_av*wgt ! do the weighting of average stress - c0 = c0 * wgt - -! Update gamma_hat with new reference stiffness - if((iter==1).and.(any(c0>0.1))) then ! for perfect plasticity inversion is not possible, criteria is just a first guess - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1 - temp33_Real = 0.0_pReal - do l = 1,3; do m = 1,3; do n = 1,3; do p = 1,3 - temp33_Real(l,m) = temp33_Real(l,m) + c0(l,n,m,p) * xinormdyad(i,j,k, n,p) - enddo; enddo; enddo; enddo - 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,k, l,m,n,p) = - temp33_Real(l,n) * xinormdyad(i,j,k, m,p) - enddo; enddo; enddo; enddo - enddo; enddo; enddo - print *, 'Gamma hat updated' - endif - -! Using the spectral method to calculate the change of deformation gradient, check divergence of stress field in fourier space - print *, 'Update Deformation Gradient Field' - do m = 1,3; do n = 1,3 - call dfftw_execute_dft_r2c(plan_fft(1,m,n), pstress_field(:,:,:,m,n),workfft(:,:,:,m,n)) - if(n==3) sigma0 = max(sigma0, sum(abs(workfft(1,1,1,m,:)))) ! L infinity Norm of stress tensor - enddo; enddo - - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1 - err_div = err_div + (maxval(abs(math_mul33x3_complex(workfft(i,j,k,:,:),xi(i,j,k,:))))) ! L infinity Norm of div(stress) - temp33_Complex = 0.0_pReal - do m = 1,3; do n = 1,3 - temp33_Complex(m,n) = sum(gamma_hat(i,j,k,m,n,:,:) * workfft(i,j,k,:,:)) - enddo; enddo - workfft(i,j,k,:,:) = temp33_Complex(:,:) - enddo; enddo; enddo - - err_div = err_div/real((prodnn/resolution(1)*(resolution(1)/2+1)), pReal)/sigma0 !weighting of error - - do m = 1,3; do n = 1,3 - call dfftw_execute_dft_c2r(plan_fft(2,m,n), workfft(:,:,:,m,n),ddefgrad(:,:,:)) - ddefgrad = ddefgrad * wgt - defgrad(:,:,:,m,n) = defgrad(:,:,:,m,n) + ddefgrad - enddo; enddo - - do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) - defgrad_av = defgrad_av + defgrad(i,j,k,:,:) - enddo; enddo; enddo - defgrad_av = defgrad_av * wgt ! weight by number of FP - - do m = 1,3; do n = 1,3 - if(bc_mask(m,n,1,loadcase)) then ! adjust defgrad to fulfill displacement BC (defgradmacro) - defgrad(:,:,:,m,n) = defgrad(:,:,:,m,n) + (defgradmacro(m,n)-defgrad_av(m,n)) - else ! adjust defgrad to fulfill stress BC - defgrad(:,:,:,m,n) = defgrad(:,:,:,m,n) + sum( s0(m,n,:,:)*(bc_stress(:,:,loadcase)-pstress_av(:,:)), & - mask = bc_mask(:,:,2,loadcase) ) + cstress_av = cstress_av*wgt ! do the weighting of average stress + err_stress = maxval(abs(mask_stress * (cstress_av - bc_stress(:,:,loadcase)))) + err_stress_tol = maxval(abs(cstress_av))/100.0_pReal !accecpt one % of error + print '(2(a,E8.2))', ' error stress ',err_stress,' Tol. = ', err_stress_tol + +! Update gamma_hat with new reference stiffness, calculate new compliance + if(iter == 1) then + c0 = c0 * wgt + c066 = c066 * wgt + call math_invert(9, math_plain3333to99(c0), s099, i, errmatinv) +errmatinv = .true. + if(errmatinv) then + call math_invert(6, c066, s066,i, errmatinv) + if(errmatinv) then + print *, 'Compliance not updated' + else + s0 = math_mandel66to3333(s066) + endif + else + s0 = math_plain99to3333(s099) endif - enddo; enddo - - print '(2(a,E8.2))', ' Error = ',err_div,' Tol. = ', error - print '(A)', '-----------------------------------' + if(errmatinv == .false.) then + do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1 + temp33_Real = 0.0_pReal + do l = 1,3; do m = 1,3; do n = 1,3; do p = 1,3 + temp33_Real(l,m) = temp33_Real(l,m) + c0(l,n,m,p) * xinormdyad(i,j,k, n,p) + enddo; enddo; enddo; enddo + 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,k, l,m,n,p) = - temp33_Real(l,n) * xinormdyad(i,j,k, m,p) + enddo; enddo; enddo; enddo + enddo; enddo; enddo + print *, 'Gamma hat updated' + endif + endif + + select case (calcmode) + case (0) ! Using the spectral method to calculate the change of deformation gradient, check divergence of stress field in fourier space + 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_r2c(plan_fft(1,m,n), cstress_field(:,:,:,m,n),workfft(:,:,:,m,n)) + if(n==3) sigma0 = max(sigma0, sum(abs(workfft(1,1,1,m,:)))) ! L infinity Norm of stress tensor + enddo; enddo - if(iter==1) err_div=2*error ! at least two iterations to fulfill BC - enddo ! end looping when convergency is achieved + do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1 + err_div = err_div + (maxval(abs(math_mul33x3_complex(workfft(i,j,k,:,:),xi(i,j,k,:))))) ! L infinity Norm of div(stress) + temp33_Complex = 0.0_pReal + do m = 1,3; do n = 1,3 + temp33_Complex(m,n) = sum(gamma_hat(i,j,k,m,n,:,:) * workfft(i,j,k,:,:)) + enddo; enddo + workfft(i,j,k,:,:) = temp33_Complex(:,:) + enddo; enddo; enddo - write(539,'(E12.6,a,E12.6)'),defgrad_av(3,3)-1,' ',pstress_av(3,3) - print '(A,3(E10.4,tr2))', ' ', defgrad_av(1,:) - print '(A,3(E10.4,tr2))', ' Deformation Gradient: ', defgrad_av(2,:) - print '(A,3(E10.4,tr2))', ' ', defgrad_av(3,:) + err_div = err_div/real((prodnn/resolution(1)*(resolution(1)/2+1)), pReal)/sigma0 !weighting of error + + do m = 1,3; do n = 1,3 + call dfftw_execute_dft_c2r(plan_fft(2,m,n), workfft(:,:,:,m,n),ddefgrad(:,:,:)) + ddefgrad = ddefgrad * wgt + defgrad(:,:,:,m,n) = defgrad(:,:,:,m,n) + ddefgrad + enddo; enddo + + print '(2(a,E8.2))', ' error divergence ',err_div,' Tol. = ', err_div_tol + + if(err_div < err_div_tol) then ! change to calculation of BCs, reset damper etc. + calcmode = 1 + defgradAimCorr = 0.0_pReal + damper = ones/10 + endif + + case (1) ! adjust defgrad to fulfill BCs s + print*, 'Correcting deformation gradient to fullfill BCs' + defgrad_av = 0.0_pReal + do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) + defgrad_av = defgrad_av + defgrad(i,j,k,:,:) + enddo; enddo; enddo + defgrad_av = defgrad_av * wgt ! weight by number of FP + + 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(0.0_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_defgrad = maxval(abs(mask_defgrad * (defgrad_av - defgradAim))) + print '(a,/,3(3(f12.7,x)/))', ' defgrad Aim: ',defgradAim(1:3,:) + print '(a,/,3(3(f12.7,x)/))', ' damper: ',damper(1:3,:) + print '(a,/,3(3(f10.4,x)/))', ' Cauchy Stress [MPa]: ',cstress_av(1:3,:)/1.e6 + print '(2(a,E8.2))', ' error defgrad ',err_defgrad,' Tol. = ',err_defgrad_tol + 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 = 0 + err_div = 2* err_div_tol + 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(E10.4,tr2))', ' ', pstress_av(1,:) - print '(A,3(E10.4,tr2))', ' Piola-Kirchhoff Stress: ', pstress_av(2,:) - print '(A,3(E10.4,tr2))', ' ', pstress_av(3,:) + print '(a,/,3(3(f10.4,x)/))', ' Cauchy Stress [MPa]: ',cstress_av(1:3,:)/1.e6 print '(A)', '************************************************************' ! Postprocessing (gsmh output) +if(mod(steps-1,10)==0) then temp33_Real(1,:) = 0.0_pReal; temp33_Real(1,3) = -(real(resolution(3))/meshdimension(3)) ! start just below origin do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) @@ -474,8 +560,8 @@ program mpie_spectral 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, E14.8))'), ielem, displacement(i,j,k,:) - write(588, '(I10, 3(tr2, E14.8))'), ielem, displacement(i,j,k,:) + write(589, '(I10, 3(tr2, E12.6))'), ielem, displacement(i,j,k,:) + write(588, '(I10, 3(tr2, E12.6))'), ielem, displacement(i,j,k,:) enddo; enddo; enddo write(589, '(2(A, /), I10)'), '$EndNodes', '$Elements', prodnn @@ -496,14 +582,14 @@ program mpie_spectral 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, pstress_field(i,j,k,:,:) + write(589, '(i10, 9(tr2, E14.8))'), ielem, cstress_field(i,j,k,:,:) write(588, '(i10, 9(tr2, E14.8))'), ielem, defgrad(i,j,k,:,:) - math_I3 enddo; enddo; enddo write(589, *), '$EndNodeData' write(588, *), '$EndNodeData' close(589); close(588) - +endif enddo ! end looping over steps in current loadcase enddo ! end looping over loadcases close(539) diff --git a/code/numerics.f90 b/code/numerics.f90 index 51d6dc451..2c7f1c706 100644 --- a/code/numerics.f90 +++ b/code/numerics.f90 @@ -44,9 +44,11 @@ real(pReal) relevantStrain, & ! strain maxdRelax_RGC, & ! threshold of maximum relaxation vector increment (if exceed this then cutback) maxVolDiscr_RGC, & ! threshold of maximum volume discrepancy allowed volDiscrMod_RGC, & ! stiffness of RGC volume discrepancy (zero = without volume discrepancy constraint) - volDiscrPow_RGC ! powerlaw penalty for volume discrepancy + volDiscrPow_RGC, & ! powerlaw penalty for volume discrepancy +!* spectral parameters: + rTol_defgradAvg ! relative tolerance for correction to deformation gradient aim -!* Random seeding parameters: added <<>> + !* Random seeding parameters: added <<>> integer(pInt) fixedSeed ! fixed seeding for pseudo-random number generator CONTAINS @@ -125,7 +127,10 @@ subroutine numerics_init() maxVolDiscr_RGC = 1.0e-5 ! tolerance for volume discrepancy allowed volDiscrMod_RGC = 1.0e+12 volDiscrPow_RGC = 5.0 - + +!* spectral parameters: + rTol_defgradAvg = 1.0e-6 + !* Random seeding parameters: added <<>> fixedSeed = 0_pInt @@ -218,6 +223,10 @@ subroutine numerics_init() case ('discrepancypower_rgc') volDiscrPow_RGC = IO_floatValue(line,positions,2) +!* spectral parameters + case ('rTol_defgradAvg') + rTol_defgradAvg = IO_floatValue(line,positions,2) + !* Random seeding parameters: added <<>> case ('fixed_seed') fixedSeed = IO_floatValue(line,positions,2) @@ -261,7 +270,7 @@ subroutine numerics_init() write(6,'(a24,x,i8)') 'nMPstate: ',nMPstate write(6,*) -!* RGC parameters: added <<>> +!* RGC parameters write(6,'(a24,x,e8.1)') 'aTol_RGC: ',absTol_RGC write(6,'(a24,x,e8.1)') 'rTol_RGC: ',relTol_RGC write(6,'(a24,x,e8.1)') 'aMax_RGC: ',absMax_RGC @@ -274,10 +283,14 @@ subroutine numerics_init() write(6,'(a24,x,e8.1)') 'maxVolDiscrepancy_RGC: ',maxVolDiscr_RGC write(6,'(a24,x,e8.1)') 'volDiscrepancyMod_RGC: ',volDiscrMod_RGC write(6,'(a24,x,e8.1)') 'discrepancyPower_RGC: ',volDiscrPow_RGC + write(6,*) + +!* spectral parameters + write(6,'(a24,x,e8.1)') 'rTol_defgradAvg: ',rTol_defgradAvg write(6,*) -!* Random seeding parameters: added <<>> +!* Random seeding parameters write(6,'(a24,x,i8)') 'fixed_seed: ',fixedSeed write(6,*) @@ -323,7 +336,10 @@ subroutine numerics_init() if (maxVolDiscr_RGC <= 0.0_pReal) call IO_error(289) if (volDiscrMod_RGC < 0.0_pReal) call IO_error(289) if (volDiscrPow_RGC <= 0.0_pReal) call IO_error(289) - + +!* spectral parameters + if (rTol_defgradAvg <= 0.0_pReal) call IO_error(48) + if (fixedSeed <= 0_pInt) write(6,'(a)') 'Random is random!' endsubroutine