From 1cc23159544321536f1ef0384c4dd5cf814783e8 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Fri, 10 Feb 2012 11:59:59 +0000 Subject: [PATCH] restructured algorithm, initialization now not longer within increments, lot of small improvements/polishing makefile now calls compiler with lot of warning flags --- code/DAMASK_spectral.f90 | 728 +++++++++++++++++++++------------------ code/FEsolving.f90 | 42 +-- code/makefile | 133 +++++-- 3 files changed, 516 insertions(+), 387 deletions(-) diff --git a/code/DAMASK_spectral.f90 b/code/DAMASK_spectral.f90 index 310a4d2cf..bb70d6377 100644 --- a/code/DAMASK_spectral.f90 +++ b/code/DAMASK_spectral.f90 @@ -49,7 +49,7 @@ program DAMASK_spectral use math use kdtree2_module use CPFEM, only: CPFEM_general, CPFEM_initAll - use FEsolving, only: restartWrite, restartReadInc + use FEsolving, only: restartWrite, restartInc use numerics, only: err_div_tol, err_stress_tolrel, rotation_tol, itmax, & memory_efficient, update_gamma, & simplified_algorithm, divergence_correction, & @@ -115,13 +115,23 @@ program DAMASK_spectral ! stress, stiffness and compliance average etc. real(pReal), dimension(3,3) :: pstress, pstress_av, & defgradAim = math_I3, defgradAimOld = math_I3,& - mask_stress, mask_defgrad, fDot, & + mask_stress, mask_defgrad, deltaF, & pstress_av_lab, defgradAim_lab, defgrad_av_lab ! quantities rotated to other coordinate system - real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current = 0.0_pReal, s_prev, c_prev ! stiffness and compliance + real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current = 0.0_pReal, s_prev, c_prev,& ! stiffness and compliance + s0_reference real(pReal), dimension(6) :: cstress ! cauchy stress - real(pReal), dimension(6,6) :: dsde ! small strain stiffness - real(pReal), dimension(9,9) :: s_prev99, c_prev99 ! compliance and stiffness in matrix notation + real(pReal), dimension(6,6) :: dsde, c0_66, s0_66 ! small strain stiffness + real(pReal), dimension(9,9) :: s_prev99, c_prev99, c0_99, s0_99 ! compliance and stiffness in matrix notation real(pReal), dimension(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC) + real(pReal), dimension(6,6) :: mask_inversion = reshape([& + 1.0_pReal, 1.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal,& + 1.0_pReal, 1.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal,& + 1.0_pReal, 1.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal,& + 0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal,& + 0.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal,& + 0.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal],& + [ 6_pInt, 6_pInt]) + real(pReal), dimension(3,3,3,3) :: temp_3333 = 0.0_pReal integer(pInt) :: size_reduced = 0.0_pReal ! number of stress BCs !-------------------------------------------------------------------------------------------------- @@ -129,8 +139,8 @@ program DAMASK_spectral type(C_PTR) :: tensorField, tau ! fields in real an fourier space real(pReal), dimension(:,:,:,:,:), pointer :: tensorField_real ! fields in real space (pointer) real(pReal), dimension(:,:,:,:,:), pointer :: tau_real - complex(pReal), dimension(:,:,:,:,:), pointer :: tensorField_complex ! fields in fourier space (pointer) - complex(pReal), dimension(:,:,:,:,:), pointer :: tau_complex + complex(pReal), dimension(:,:,:,:,:), pointer :: tensorField_fourier ! fields in fourier space (pointer) + complex(pReal), dimension(:,:,:,:,:), pointer :: tau_fourier real(pReal), dimension(:,:,:,:,:), allocatable :: defgrad, defgradold real(pReal), dimension(:,:,:,:), allocatable :: coordinates real(pReal), dimension(:,:,:), allocatable :: temperature @@ -145,7 +155,7 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! loop variables, convergence etc. - real(pReal) :: time = 0.0_pReal, time0 = 0.0_pReal, timeinc ! elapsed time, begin of interval, time interval + real(pReal) :: time = 0.0_pReal, time0 = 0.0_pReal, timeinc = 1.0_pReal, timeinc_old = 0.0_pReal ! elapsed time, begin of interval, time interval real(pReal) :: guessmode, err_div, err_stress, err_stress_tol real(pReal), dimension(3,3), parameter :: ones = 1.0_pReal, zeroes = 0.0_pReal complex(pReal), dimension(3) :: temp3_Complex @@ -153,8 +163,8 @@ program DAMASK_spectral real(pReal), dimension(3,3) :: temp33_Real integer(pInt) :: i, j, k, l, m, n, p, errorID integer(pInt) :: N_Loadcases, loadcase, inc, iter, ielem, CPFEM_mode, & - ierr, notConvergedCounter = 0_pInt, totalIncsCounter = 0_pInt,& - writtenRestart = 0_pInt + ierr, totalIncsCounter = 0_pInt,& + notConvergedCounter = 0_pInt, convergedCounter = 0_pInt logical :: errmatinv real(pReal) :: defgradDet, correctionFactor @@ -164,25 +174,24 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- !variables for additional output due to general debugging - real(pReal) :: defgradDetMax, defgradDetMin, maxCorrectionSym, maxCorrectionSkew + real(pReal) :: defgradDetMax, defgradDetMin, maxCorrectionSym, maxCorrectionSkew, max_diag, max_offdiag !-------------------------------------------------------------------------------------------------- ! variables for additional output of divergence calculations type(C_PTR) :: divergence, plan_divergence real(pReal), dimension(:,:,:,:), pointer :: divergence_real - complex(pReal), dimension(:,:,:,:), pointer :: divergence_complex + complex(pReal), dimension(:,:,:,:), pointer :: divergence_fourier real(pReal), dimension(:,:,:,:), allocatable :: divergence_postProc - real(pReal) :: p_hat_avg, p_real_avg,& - err_div_RMS, err_real_div_RMS,& + real(pReal) :: pstress_av_L2, err_div_RMS, err_real_div_RMS,& err_div_max, err_real_div_max,& max_div_error !-------------------------------------------------------------------------------------------------- ! variables for debugging fft using a scalar field - type(C_PTR) :: scalarField_realPointer, scalarField_complexPointer,& + type(C_PTR) :: scalarField_realC, scalarField_fourierC,& plan_scalarField_forth, plan_scalarField_back - real(pReal), dimension(:,:,:), pointer :: scalarField_real - complex(pReal), dimension(:,:,:), pointer :: scalarField_complex + complex(pReal), dimension(:,:,:), pointer :: scalarField_real + complex(pReal), dimension(:,:,:), pointer :: scalarField_fourier integer(pInt) :: row, column !################################################################################################## @@ -250,7 +259,7 @@ program DAMASK_spectral do k = 1_pInt,9_pInt if (temp_maskVector(k)) temp_valueVector(k) = IO_floatValue(line,positions,j+k) enddo - bc(loadcase)%maskDeformation = transpose(reshape(temp_maskVector,(/3,3/))) + bc(loadcase)%maskDeformation = transpose(reshape(temp_maskVector,[ 3,3])) bc(loadcase)%deformation = math_plain9to33(temp_valueVector) case('p','pk1','piolakirchhoff','stress') temp_valueVector = 0.0_pReal @@ -260,7 +269,7 @@ program DAMASK_spectral if (bc(loadcase)%maskStressVector(k)) temp_valueVector(k) =& IO_floatValue(line,positions,j+k) ! assign values for the bc(loadcase)%stress matrix enddo - bc(loadcase)%maskStress = transpose(reshape(bc(loadcase)%maskStressVector,(/3,3/))) + bc(loadcase)%maskStress = transpose(reshape(bc(loadcase)%maskStressVector,[ 3,3])) bc(loadcase)%stress = math_plain9to33(temp_valueVector) case('t','time','delta') ! increment time bc(loadcase)%time = IO_floatValue(line,positions,j+1_pInt) @@ -359,7 +368,7 @@ program DAMASK_spectral ! sanity checks of geometry parameters if (.not.(gotDimension .and. gotHomogenization .and. gotResolution))& call IO_error(error_ID = 45_pInt) - if (any(geomdim<=0.0_pReal)) stop + if (any(geomdim<=0.0_pReal)) call IO_error(error_ID = 102_pInt) if(mod(res(1),2_pInt)/=0_pInt .or.& mod(res(2),2_pInt)/=0_pInt .or.& (mod(res(3),2_pInt)/=0_pInt .and. res(3)/= 1_pInt))& @@ -411,9 +420,9 @@ program DAMASK_spectral print '(a)','deformation gradient rate:' endif write (*,'(3(3(f12.7,1x)/))',advance='no') merge(math_transpose33(bc(loadcase)%deformation),& - reshape(spread(DAMASK_NaN,1,9),(/3,3/)),transpose(bc(loadcase)%maskDeformation)) + reshape(spread(DAMASK_NaN,1,9),[ 3,3]),transpose(bc(loadcase)%maskDeformation)) write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') ' stress / GPa:',& - 1e-9*merge(math_transpose33(bc(loadcase)%stress),reshape(spread(DAMASK_NaN,1,9),(/3,3/))& + 1e-9*merge(math_transpose33(bc(loadcase)%stress),reshape(spread(DAMASK_NaN,1,9),[ 3,3])& ,transpose(bc(loadcase)%maskStress)) if (any(bc(loadcase)%rotation /= math_I3)) & write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') ' rotation of loadframe:',& @@ -426,10 +435,10 @@ program DAMASK_spectral if (any(bc(loadcase)%maskStress .eqv. bc(loadcase)%maskDeformation)) errorID = 31 ! exclusive or masking only if (any(bc(loadcase)%maskStress .and. transpose(bc(loadcase)%maskStress) .and. & - reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/)))) & + reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) & errorID = 38_pInt ! no rotation is allowed by stress BC if (any(abs(math_mul33x33(bc(loadcase)%rotation,math_transpose33(bc(loadcase)%rotation))& - -math_I3) > reshape(spread(rotation_tol,1,9),(/3,3/)))& + -math_I3) > reshape(spread(rotation_tol,1,9),[ 3,3]))& .or. abs(math_det33(bc(loadcase)%rotation)) > 1.0_pReal + rotation_tol)& errorID = 46_pInt ! given rotation matrix contains strain if (bc(loadcase)%time < 0.0_pReal) errorID = 34_pInt ! negative time increment @@ -444,13 +453,200 @@ program DAMASK_spectral debugDivergence = iand(debug_spectral,debug_spectralDivergence) > 0_pInt debugRestart = iand(debug_spectral,debug_spectralRestart) > 0_pInt debugFFTW = iand(debug_spectral,debug_spectralFFTW) > 0_pInt + +!################################################################################################## +! initialization +!################################################################################################## + + allocate (defgrad ( res(1), res(2),res(3),3,3)); defgrad = 0.0_pReal + allocate (defgradold ( res(1), res(2),res(3),3,3)); defgradold = 0.0_pReal + allocate (coordinates( res(1), res(2),res(3),3)); coordinates = 0.0_pReal + allocate (temperature( res(1), res(2),res(3))); temperature = bc(1)%temperature ! start out isothermally + allocate (xi (3,res1_red,res(2),res(3))); xi = 0.0_pReal + tensorField = fftw_alloc_complex(int(res1_red*res(2)*res(3)*9_pInt,C_SIZE_T)) ! allocate continous data using a C function, C_SIZE_T is of type integer(8) + call c_f_pointer(tensorField, tensorField_real, [ res(1)+2_pInt,res(2),res(3),3,3]) ! place a pointer for the real representation + call c_f_pointer(tensorField, tensorField_fourier, [ res1_red, res(2),res(3),3,3]) ! place a pointer for the complex representation + +!-------------------------------------------------------------------------------------------------- +! init fields to no deformation + ielem = 0_pInt + do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) + ielem = ielem + 1_pInt + defgrad(i,j,k,1:3,1:3) = math_I3 + defgradold(i,j,k,1:3,1:3) = math_I3 + coordinates(i,j,k,1:3) = geomdim/real(res, pReal)*[i,j,k] - geomdim/real(2_pInt*res,pReal) + call CPFEM_general(2_pInt,coordinates(i,j,k,1:3),math_I3,math_I3,temperature(i,j,k),& + 0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF) + c_current = c_current + dPdF + enddo; enddo; enddo + + c0_reference = c_current * wgt ! linear reference material stiffness + c0_66 = math_Mandel3333to66(c0_reference) + call math_invert(6_pInt, c0_66, s0_66, i, errmatinv) ! invert in mandel notation + if(errmatinv) call IO_error(error_ID=800_pInt) + s0_reference = math_Mandel66to3333(s0_66) + +!-------------------------------------------------------------------------------------------------- +! possible restore deformation gradient from saved state + if (restartInc > 1_pInt) then ! using old values from file + if (debugRestart) print '(a,i6,a)' , 'Reading values of increment ',& + restartInc - 1_pInt,' from file' + if (IO_read_jobBinaryFile(777,'convergedSpectralDefgrad',& + trim(getSolverJobName()),size(defgrad))) then + read (777,rec=1) defgrad + close (777) + endif + defgradold = defgrad + defgradAim = 0.0_pReal + do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) + defgradAim = defgradAim + defgrad(i,j,k,1:3,1:3) ! calculating old average deformation + enddo; enddo; enddo + defgradAim = defgradAim * wgt + defgradAimOld = defgradAim + endif + +!-------------------------------------------------------------------------------------------------- +! calculation of discrete angular frequencies, ordered as in FFTW (wrap around) and remove the given highest frequencies + do k = 1_pInt, res(3) + k_s(3) = k - 1_pInt + if(k > res(3)/2_pInt + 1_pInt) k_s(3) = k_s(3) - res(3) + do j = 1_pInt, res(2) + k_s(2) = j - 1_pInt + if(j > res(2)/2_pInt + 1_pInt) k_s(2) = k_s(2) - res(2) + do i = 1, res1_red + k_s(1) = i - 1_pInt + xi(1:3,i,j,k) = real(k_s, pReal)/geomdim + enddo; enddo; enddo + +!-------------------------------------------------------------------------------------------------- +! calculate the gamma operator + if(memory_efficient) then ! allocate just single fourth order tensor + allocate (gamma_hat(1,1,1,3,3,3,3)); gamma_hat = 0.0_pReal + else ! precalculation of gamma_hat field + allocate (gamma_hat(res1_red ,res(2),res(3),3,3,3,3)); gamma_hat = 0.0_pReal + do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red + if (any(xi(1:3,i,j,k) /= 0.0_pReal)) then + do m = 1_pInt ,3_pInt; do p = 1_pInt,3_pInt + xiDyad(m,p) = xi(m, i,j,k)*xi(p, i,j,k) + enddo; enddo + ! do l = 1_pInt,3_pInt + ! do n = 1_pInt,3_pInt + ! temp33_Real(l,n) = sum(c0_reference(l,1:3,n,1:3)*xiDyad(1:3,1:3)) + ! enddo; enddo + temp33_Real= math_mul3333xx33(c0_reference,xiDyad) + temp33_Real = math_inv33(temp33_Real) + else + xiDyad = 0.0_pReal + temp33_Real = 0.0_pReal + endif + ! if (k==res(3)/2 .or. k==res(3)/2+2 .or.& + ! j==res(2)/2 .or. j==res(2)/2+2 .or.& + ! i==res(1)/2 .or. i==res(1)/2+2) & + ! gamma_hat(1,1,1,1:3,1:3,1:3,1:3) = s0_reference + do l=1_pInt,3_pInt; do m=1_pInt,3_pInt; do n=1_pInt,3_pInt; do p=1_pInt,3_pInt + gamma_hat(i,j,k, l,m,n,p) = 0.25*(temp33_Real(l,n)+temp33_Real(n,l)) *& + (xiDyad(m,p)+xiDyad(p,m)) + enddo; enddo; enddo; enddo + enddo; enddo; enddo + endif + +!-------------------------------------------------------------------------------------------------- +! general initialization of fftw (see manual on fftw.org for more details) + if (pReal /= C_DOUBLE .or. pInt /= C_INT) call IO_error(error_ID=108_pInt) ! check for correct precision in C +#ifdef _OPENMP + if(DAMASK_NumThreadsInt > 0_pInt) then + ierr = fftw_init_threads() + if (ierr == 0_pInt) call IO_error(error_ID = 109_pInt) + call fftw_plan_with_nthreads(DAMASK_NumThreadsInt) + endif +#endif + call fftw_set_timelimit(fftw_timelimit) ! set timelimit for plan creation + +!-------------------------------------------------------------------------------------------------- +! creating plans + plan_stress = fftw_plan_many_dft_r2c(3,[ res(3),res(2) ,res(1)],9,& ! dimensions , length in each dimension in reversed order + tensorField_real,[ res(3),res(2) ,res(1)+2_pInt],& ! input data , physical length in each dimension in reversed order + 1, res(3)*res(2)*(res(1)+2_pInt),& ! striding , product of physical lenght in the 3 dimensions + tensorField_fourier,[ res(3),res(2) ,res1_red],& + 1, res(3)*res(2)* res1_red,fftw_planner_flag) + + plan_correction =fftw_plan_many_dft_c2r(3,[ res(3),res(2) ,res(1)],9,& + tensorField_fourier,[ res(3),res(2) ,res1_red],& + 1, res(3)*res(2)* res1_red,& + tensorField_real,[ res(3),res(2) ,res(1)+2_pInt],& + 1, res(3)*res(2)*(res(1)+2_pInt),fftw_planner_flag) + +!-------------------------------------------------------------------------------------------------- +! depending on (debug) options, allocate more memory and create additional plans + if (.not. simplified_algorithm) then + print*, 'using polarization field based algorithm' + tau = fftw_alloc_complex(int(res1_red*res(2)*res(3)*9_pInt,C_SIZE_T)) + call c_f_pointer(tau, tau_real, [ res(1)+2_pInt,res(2),res(3),3,3]) + call c_f_pointer(tau, tau_fourier, [ res1_red, res(2),res(3),3,3]) + plan_tau = fftw_plan_many_dft_r2c(3,[ res(3),res(2) ,res(1)],9,& + tau_real,[ res(3),res(2) ,res(1)+2_pInt],& + 1, res(3)*res(2)*(res(1)+2_pInt),& + tau_fourier,[ res(3),res(2) ,res1_red],& + 1, res(3)*res(2)* res1_red,fftw_planner_flag) + endif + + if (debugDivergence) then + divergence = fftw_alloc_complex(int(res1_red*res(2)*res(3)*3_pInt,C_SIZE_T)) + call c_f_pointer(divergence, divergence_real, [ res(1)+2_pInt,res(2),res(3),3]) + call c_f_pointer(divergence, divergence_fourier, [ res1_red, res(2),res(3),3]) + allocate (divergence_postProc(res(1),res(2),res(3),3)); divergence_postProc= 0.0_pReal + plan_divergence = fftw_plan_many_dft_c2r(3,[ res(3),res(2) ,res(1)],3,& + divergence_fourier,[ res(3),res(2) ,res1_red],& + 1, res(3)*res(2)* res1_red,& + divergence_real,[ res(3),res(2) ,res(1)+2_pInt],& + 1, res(3)*res(2)*(res(1)+2_pInt),fftw_planner_flag) + endif + + if (debugFFTW) then + scalarField_realC = fftw_alloc_complex(int(res(1)*res(2)*res(3),C_SIZE_T)) ! do not do an inplace transform + scalarField_fourierC = fftw_alloc_complex(int(res(1)*res(2)*res(3),C_SIZE_T)) + call c_f_pointer(scalarField_realC, scalarField_real, [res(1),res(2),res(3)]) + call c_f_pointer(scalarField_fourierC, scalarField_fourier, [res(1),res(2),res(3)]) + plan_scalarField_forth = fftw_plan_dft_3d(res(3),res(2),res(1),& !reversed order + scalarField_real,scalarField_fourier,-1,fftw_planner_flag) + plan_scalarField_back = fftw_plan_dft_3d(res(3),res(2),res(1),& !reversed order + scalarField_fourier,scalarField_real,+1,fftw_planner_flag) + endif + + if (debugGeneral) print '(a)' , 'FFTW initialized' + +!-------------------------------------------------------------------------------------------------- +! do not correct divergence criterion (usefull to kill dimension and resolution dependenc) + correctionFactor = 1.0_pReal + +!-------------------------------------------------------------------------------------------------- +! write header of output file + open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())& + //'.spectralOut',form='UNFORMATTED',status='REPLACE') + write(538) 'load', trim(getLoadcaseName()) + write(538) 'workingdir', trim(getSolverWorkingDirectoryName()) + write(538) 'geometry', trim(getSolverJobName())//InputFileExtension + write(538) 'resolution', res + write(538) 'dimension', geomdim + write(538) 'materialpoint_sizeResults', materialpoint_sizeResults + write(538) 'loadcases', N_Loadcases + write(538) 'frequencies', bc(1:N_Loadcases)%outputfrequency ! one entry per loadcase + write(538) 'times', bc(1:N_Loadcases)%time ! one entry per loadcase + write(538) 'logscales', bc(1:N_Loadcases)%logscale + write(538) 'increments', bc(1:N_Loadcases)%incs ! one entry per loadcase + write(538) 'startingIncrement', restartInc - 1_pInt ! start with writing out the previous inc + write(538) 'eoh' ! end of header + write(538) materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! initial (non-deformed or read-in) results + if (debugGeneral) print '(a)' , 'Header of result file written out' !################################################################################################## ! Loop over loadcases defined in the loadcase file !################################################################################################## do loadcase = 1_pInt, N_Loadcases time0 = time ! loadcase start time - if (bc(loadcase)%followFormerTrajectory) then ! continue to guess along former trajectory where applicable + if (bc(loadcase)%followFormerTrajectory .and. & + (restartInc < totalIncsCounter .or. & + restartInc > totalIncsCounter+bc(loadcase)%incs) ) then ! continue to guess along former trajectory where applicable guessmode = 1.0_pReal else guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first inc @@ -464,268 +660,61 @@ program DAMASK_spectral allocate (c_reduced(size_reduced,size_reduced)); c_reduced = 0.0_pReal allocate (s_reduced(size_reduced,size_reduced)); s_reduced = 0.0_pReal - timeinc = bc(loadcase)%time/bc(loadcase)%incs ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used - fDot = bc(loadcase)%deformation ! only valid for given fDot. will be overwritten later in case L is given !################################################################################################## ! loop oper incs defined in input file for current loadcase !################################################################################################## do inc = 1_pInt, bc(loadcase)%incs - -!-------------------------------------------------------------------------------------------------- -! forwarding time - if (bc(loadcase)%logscale == 1_pInt) then ! logarithmic scale - if (loadcase == 1_pInt) then ! 1st loadcase of logarithmic scale - if (inc == 1_pInt) then ! 1st inc of 1st loadcase of logarithmic scale - timeinc = bc(1)%time*(2.0_pReal**real( 1_pInt-bc(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd - else ! not-1st inc of 1st loadcase of logarithmic scale - timeinc = bc(1)%time*(2.0_pReal**real(inc-1_pInt-bc(1)%incs ,pReal)) - endif - else ! not-1st loadcase of logarithmic scale - timeinc = time0 *( (1.0_pReal + bc(loadcase)%time/time0 )**(real( inc,pReal)/& - real(bc(loadcase)%incs ,pReal))& - -(1.0_pReal + bc(loadcase)%time/time0 )**(real( (inc-1_pInt),pReal)/& - real(bc(loadcase)%incs ,pReal)) ) - endif - endif - time = time + timeinc totalIncsCounter = totalIncsCounter + 1_pInt - -!################################################################################################## -! initialization start after forwarding to restart step -!################################################################################################## - if(totalIncsCounter == restartReadInc+1_pInt) then ! Initialize values - guessmode = 0.0_pReal ! no old values - allocate (defgrad ( res(1), res(2),res(3),3,3)); defgrad = 0.0_pReal - allocate (defgradold ( res(1), res(2),res(3),3,3)); defgradold = 0.0_pReal - allocate (coordinates( res(1), res(2),res(3),3)); coordinates = 0.0_pReal - allocate (temperature( res(1), res(2),res(3))); temperature = bc(1)%temperature ! start out isothermally - allocate (xi (3,res1_red,res(2),res(3))); xi = 0.0_pReal - tensorField = fftw_alloc_complex(int(res1_red*res(2)*res(3)*9_pInt,C_SIZE_T)) ! allocate continous data using a C function, C_SIZE_T is of type integer(8) - call c_f_pointer(tensorField, tensorField_real, [ res(1)+2_pInt,res(2),res(3),3,3]) ! place a pointer for the real representation - call c_f_pointer(tensorField, tensorField_complex, [ res1_red, res(2),res(3),3,3]) ! place a pointer for the complex representation - + if(totalIncsCounter >= restartInc) then ! do calculations (otherwise just forwarding) + !-------------------------------------------------------------------------------------------------- -! general initialization of fftw (see manual on fftw.org for more details) - if (pReal /= C_DOUBLE .or. pInt /= C_INT) call IO_error(error_ID=102) ! check for correct precision in C -#ifdef _OPENMP - if(DAMASK_NumThreadsInt > 0_pInt) then - ierr = fftw_init_threads() - if (ierr == 0_pInt) call IO_error(error_ID = 104_pInt) - call fftw_plan_with_nthreads(DAMASK_NumThreadsInt) - endif -#endif - call fftw_set_timelimit(fftw_timelimit) ! set timelimit for plan creation - -!-------------------------------------------------------------------------------------------------- -! creating plans - plan_stress = fftw_plan_many_dft_r2c(3,(/res(3),res(2) ,res(1)/),9,& ! dimensions , length in each dimension in reversed order - tensorField_real,(/res(3),res(2) ,res(1)+2_pInt/),& ! input data , physical length in each dimension in reversed order - 1, res(3)*res(2)*(res(1)+2_pInt),& ! striding , product of physical lenght in the 3 dimensions - tensorField_complex,(/res(3),res(2) ,res1_red/),& - 1, res(3)*res(2)* res1_red,fftw_planner_flag) - - plan_correction =fftw_plan_many_dft_c2r(3,(/res(3),res(2) ,res(1)/),9,& - tensorField_complex,(/res(3),res(2) ,res1_red/),& - 1, res(3)*res(2)* res1_red,& - tensorField_real,(/res(3),res(2) ,res(1)+2_pInt/),& - 1, res(3)*res(2)*(res(1)+2_pInt),fftw_planner_flag) - -!-------------------------------------------------------------------------------------------------- -! depending on (debug) options, allocate more memory and create additional plans - if (.not. simplified_algorithm) then - print*, 'using polarization field based algorithm' - tau = fftw_alloc_complex(int(res1_red*res(2)*res(3)*9_pInt,C_SIZE_T)) - call c_f_pointer(tau, tau_real, [ res(1)+2_pInt,res(2),res(3),3,3]) - call c_f_pointer(tau, tau_complex, [ res1_red, res(2),res(3),3,3]) - plan_tau = fftw_plan_many_dft_r2c(3,(/res(3),res(2) ,res(1)/),9,& - tau_real,(/res(3),res(2) ,res(1)+2_pInt/),& - 1, res(3)*res(2)*(res(1)+2_pInt),& - tau_complex,(/res(3),res(2) ,res1_red/),& - 1, res(3)*res(2)* res1_red,fftw_planner_flag) - endif - - if (debugDivergence) then - divergence = fftw_alloc_complex(int(res1_red*res(2)*res(3)*3_pInt,C_SIZE_T)) - call c_f_pointer(divergence, divergence_real, [ res(1)+2_pInt,res(2),res(3),3]) - call c_f_pointer(divergence, divergence_complex, [ res1_red, res(2),res(3),3]) - allocate (divergence_postProc(res(1),res(2),res(3),3)); divergence_postProc= 0.0_pReal - plan_divergence = fftw_plan_many_dft_c2r(3,(/res(3),res(2) ,res(1)/),3,& - divergence_complex,(/res(3),res(2) ,res1_red/),& - 1, res(3)*res(2)* res1_red,& - divergence_real,(/res(3),res(2) ,res(1)+2_pInt/),& - 1, res(3)*res(2)*(res(1)+2_pInt),fftw_planner_flag) - endif - - if (debugFFTW) then - scalarField_realPointer = fftw_alloc_complex(int(res(1) *res(2)*res(3),C_SIZE_T)) ! do not do an inplace transform - scalarField_complexPointer = fftw_alloc_complex(int(res1_red*res(2)*res(3),C_SIZE_T)) - call c_f_pointer(scalarField_realPointer, scalarField_real, [res(1), res(2),res(3)]) - call c_f_pointer(scalarField_complexPointer, scalarField_complex, [res1_red,res(2),res(3)]) - plan_scalarField_forth = fftw_plan_dft_r2c_3d(res(3),res(2),res(1),& !reversed order - scalarField_real,scalarField_complex,fftw_planner_flag) - plan_scalarField_back = fftw_plan_dft_c2r_3d(res(3),res(2),res(1),& !reversed order - scalarField_complex,scalarField_real,fftw_planner_flag) - endif - - if (debugGeneral) print '(a)' , 'FFTW initialized' - -!-------------------------------------------------------------------------------------------------- -! calculate initial deformation - if (restartReadInc==0_pInt) then ! not restarting, no deformation at the beginning - do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) - defgrad(i,j,k,1:3,1:3) = math_I3 - defgradold(i,j,k,1:3,1:3) = math_I3 - enddo; enddo; enddo - else ! using old values from file - if (debugRestart) print '(a,i6,a)' , 'Reading values of increment ',& - restartReadInc ,' from file' - if (IO_read_jobBinaryFile(777,'convergedSpectralDefgrad',& - trim(getSolverJobName()),size(defgrad))) then - read (777,rec=1) defgrad - close (777) - endif - defgradold = defgrad - defgradAim = 0.0_pReal - do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) - defgradAim = defgradAim + defgrad(i,j,k,1:3,1:3) ! calculating old average deformation - enddo; enddo; enddo - defgradAim = defgradAim * wgt - defgradAimOld = defgradAim - guessmode=0.0_pInt - endif - - call deformed_fft(res,geomdim,defgradAimOld,1.0_pReal,defgrad,coordinates) ! calculate current coordinates - ielem = 0_pInt - do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) - ielem = ielem + 1_pInt - call CPFEM_general(2_pInt,coordinates(i,j,k,1:3),math_I3,math_I3,temperature(i,j,k),& - 0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF) - c_current = c_current + dPdF - enddo; enddo; enddo - c0_reference = c_current * wgt ! linear reference material stiffness - -!-------------------------------------------------------------------------------------------------- -! calculation of discrete angular frequencies, ordered as in FFTW (wrap around) and remove the given highest frequencies - if (debugGeneral) print '(a)' , 'first call to CPFEM_general finished' - do k = 1_pInt, res(3) - k_s(3) = k - 1_pInt - if(k > res(3)/2_pInt + 1_pInt) k_s(3) = k_s(3) - res(3) - do j = 1_pInt, res(2) - k_s(2) = j - 1_pInt - if(j > res(2)/2_pInt + 1_pInt) k_s(2) = k_s(2) - res(2) - do i = 1, res1_red - k_s(1) = i - 1_pInt - xi(1:3,i,j,k) = real(k_s, pReal)/geomdim - enddo; enddo; enddo - - xi(1,res1_red-cutting_freq(1):res1_red , 1:res(2) , 1:res(3)) = 0.0_pReal - xi(2,1:res1_red, res(2)/2_pInt+1_pInt-cutting_freq(2):res(2)/2_pInt+1_pInt+cutting_freq(2),& - 1:res(3)) = 0.0_pReal - xi(3,1:res1_red, 1:res(2) ,& - res(3)/2_pInt+1_pInt-cutting_freq(3):res(3)/2_pInt+1_pInt+cutting_freq(3)) = 0.0_pReal - -!-------------------------------------------------------------------------------------------------- -! calculate the gamma operator - if(memory_efficient) then ! allocate just single fourth order tensor - allocate (gamma_hat(1,1,1,3,3,3,3)); gamma_hat = 0.0_pReal - else ! precalculation of gamma_hat field - allocate (gamma_hat(res1_red ,res(2),res(3),3,3,3,3)); gamma_hat = 0.0_pReal - do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red - if (any(xi(1:3,i,j,k) /= 0.0_pReal)) then - do l = 1_pInt ,3_pInt; do m = 1_pInt,3_pInt - xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k) - enddo; enddo - temp33_Real = math_inv33(math_mul3333xx33(c0_reference, xiDyad)) - else - - xiDyad = 0.0_pReal - temp33_Real = 0.0_pReal - endif - do l=1_pInt,3_pInt; do m=1_pInt,3_pInt; do n=1_pInt,3_pInt; do p=1_pInt,3_pInt - gamma_hat(i,j,k, l,m,n,p) = - 0.25*(temp33_Real(l,n)+temp33_Real(n,l)) *& - (xiDyad(m,p)+xiDyad(p,m)) - enddo; enddo; enddo; enddo - enddo; enddo; enddo - endif - -!-------------------------------------------------------------------------------------------------- -! empirical factor for making divergence resolution and dimension indpendent - divergence_correction =.false. - if (divergence_correction) then - if (res(3) == 1_pInt) then - correctionFactor = minval(geomdim(1:2))*wgt**(-1.0_pReal/4.0_pReal) ! 2D case, ToDo: correct? - else - correctionFactor = minval(geomdim(1:3))*wgt**(-1.0_pReal/4.0_pReal) ! multiplying by minimum dimension to get rid of dimension dependency and phenomenologigal factor wgt**(-1/4) to get rid of resolution dependency - endif +! forwarding time + timeinc_old = timeinc + if (bc(loadcase)%logscale == 0_pInt) then ! linear scale + timeinc = bc(loadcase)%time/bc(loadcase)%incs ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used else - correctionFactor = 1.0_pReal + if (loadcase == 1_pInt) then ! 1st loadcase of logarithmic scale + if (inc == 1_pInt) then ! 1st inc of 1st loadcase of logarithmic scale + timeinc = bc(1)%time*(2.0_pReal**real( 1_pInt-bc(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd + else ! not-1st inc of 1st loadcase of logarithmic scale + timeinc = bc(1)%time*(2.0_pReal**real(inc-1_pInt-bc(1)%incs ,pReal)) + endif + else ! not-1st loadcase of logarithmic scale + timeinc = time0 *( (1.0_pReal + bc(loadcase)%time/time0 )**(real( inc,pReal)/& + real(bc(loadcase)%incs ,pReal))& + -(1.0_pReal + bc(loadcase)%time/time0 )**(real( (inc-1_pInt),pReal)/& + real(bc(loadcase)%incs ,pReal)) ) + endif endif + time = time + timeinc -!-------------------------------------------------------------------------------------------------- -! write header of output file - open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())& - //'.spectralOut',form='UNFORMATTED',status='REPLACE') - write(538) 'load', trim(getLoadcaseName()) - write(538) 'workingdir', trim(getSolverWorkingDirectoryName()) - write(538) 'geometry', trim(getSolverJobName())//InputFileExtension - write(538) 'resolution', res - write(538) 'dimension', geomdim - write(538) 'materialpoint_sizeResults', materialpoint_sizeResults - write(538) 'loadcases', N_Loadcases - write(538) 'frequencies', bc(1:N_Loadcases)%outputfrequency ! one entry per loadcase - write(538) 'times', bc(1:N_Loadcases)%time ! one entry per loadcase - write(538) 'logscales', bc(1:N_Loadcases)%logscale - bc(1)%incs = bc(1)%incs + 1_pInt ! additional for zero deformation - write(538) 'increments', bc(1:N_Loadcases)%incs ! one entry per loadcase - bc(1)%incs = bc(1)%incs - 1_pInt - write(538) 'startingIncrement', restartReadInc ! start with writing out the previous inc - - write(538) 'eoh' ! end of header - write(538) materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! initial (non-deformed or read-in) results - if (debugGeneral) print '(a)' , 'Header of result file written out' - endif - - if(totalIncsCounter > restartReadInc) then ! Do calculations (otherwise just forwarding) - if(bc(loadcase)%restartFrequency>0_pInt) & - restartWrite = ( mod(inc - 1_pInt,bc(loadcase)%restartFrequency)==0_pInt) ! at frequency of writing restart information set restart parameter for FEsolving (first call to CPFEM_general will write ToDo: true?) - if (bc(loadcase)%velGradApplied) & ! calculate fDot from given L and current F - fDot = math_mul33x33(bc(loadcase)%deformation, defgradAim) + if (bc(loadcase)%velGradApplied) then ! calculate deltaF from given L and current F + deltaF = timeinc * mask_defgrad * math_mul33x33(bc(loadcase)%deformation, defgradAim) + else ! deltaF = fDot *timeinc where applicable + deltaF = timeinc * mask_defgrad * bc(loadcase)%deformation + endif !-------------------------------------------------------------------------------------------------- ! winding forward of deformation aim in loadcase system temp33_Real = defgradAim defgradAim = defgradAim & - + guessmode * mask_stress * (defgradAim - defgradAimOld) & - + mask_defgrad * fDot * timeinc + + guessmode * mask_stress * (defgradAim - defgradAimOld)*timeinc/timeinc_old & + + deltaF defgradAimOld = temp33_Real !-------------------------------------------------------------------------------------------------- ! update local deformation gradient - if (any(bc(loadcase)%rotation/=math_I3)) then ! lab and loadcase coordinate system are NOT the same - do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) - temp33_Real = defgrad(i,j,k,1:3,1:3) - if (bc(loadcase)%velGradApplied) & ! use velocity gradient to calculate new deformation gradient (if not guessing) - fDot = math_mul33x33(bc(loadcase)%deformation,& - math_rotate_forward33(defgradold(i,j,k,1:3,1:3),bc(loadcase)%rotation)) - defgrad(i,j,k,1:3,1:3) = defgrad(i,j,k,1:3,1:3) & ! decide if guessing along former trajectory or apply homogeneous addon + deltaF = math_rotate_backward33(deltaF,bc(loadcase)%rotation) + do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) + temp33_Real = defgrad(i,j,k,1:3,1:3) + defgrad(i,j,k,1:3,1:3) = defgrad(i,j,k,1:3,1:3) & ! decide if guessing along former trajectory or apply homogeneous addon + guessmode * (defgrad(i,j,k,1:3,1:3) - defgradold(i,j,k,1:3,1:3))& ! guessing... - + math_rotate_backward33((1.0_pReal-guessmode) * mask_defgrad * fDot,& - bc(loadcase)%rotation) *timeinc ! apply the prescribed value where deformation is given if not guessing - defgradold(i,j,k,1:3,1:3) = temp33_Real - enddo; enddo; enddo - else ! one coordinate system for lab and loadcase, save some multiplications - do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) - temp33_Real = defgrad(i,j,k,1:3,1:3) - if (bc(loadcase)%velGradApplied) & ! use velocity gradient to calculate new deformation gradient (if not guessing) - fDot = math_mul33x33(bc(loadcase)%deformation,defgradold(i,j,k,1:3,1:3)) - defgrad(i,j,k,1:3,1:3) = defgrad(i,j,k,1:3,1:3) & ! decide if guessing along former trajectory or apply homogeneous addon - + guessmode * (defgrad(i,j,k,1:3,1:3) - defgradold(i,j,k,1:3,1:3))& ! guessing... - + (1.0_pReal-guessmode) * mask_defgrad * fDot * timeinc ! apply the prescribed value where deformation is given if not guessing - defgradold(i,j,k,1:3,1:3) = temp33_Real - enddo; enddo; enddo - endif - + *timeinc/timeinc_old & + + (1.0_pReal-guessmode) * deltaF ! if not guessing, use prescribed average deformation where applicable + defgradold(i,j,k,1:3,1:3) = temp33_Real + enddo; enddo; enddo + !-------------------------------------------------------------------------------------------------- ! calculate reduced compliance c_prev = math_rotate_forward3333(c_current*wgt,bc(loadcase)%rotation) ! calculate stiffness from former inc @@ -742,7 +731,7 @@ program DAMASK_spectral c_reduced(k,j) = c_prev99(n,m) endif; enddo; endif; enddo call math_invert(size_reduced, c_reduced, s_reduced, i, errmatinv) ! invert reduced stiffness - if(errmatinv) call IO_error(error_ID=799) + if(errmatinv) call IO_error(error_ID=800_pInt) s_prev99 = 0.0_pReal ! build full compliance k = 0_pInt do n = 1_pInt,9_pInt @@ -761,15 +750,7 @@ program DAMASK_spectral ! report begin of new increment print '(a)', '##################################################################' print '(A,I5.5,A,es12.6)', 'Increment ', totalIncsCounter, ' Time ',time - if (restartWrite ) then - print '(A)', 'writing converged results of previous increment for restart' - if(IO_write_jobBinaryFile(777,'convergedSpectralDefgrad',size(defgrad))) then ! writing deformation gradient field to file - write (777,rec=1) defgrad - close (777) - endif - writtenRestart=totalIncsCounter-1_pInt - endif - + guessmode = 1.0_pReal ! keep guessing along former trajectory during same loadcase CPFEM_mode = 1_pInt ! winding forward iter = 0_pInt @@ -799,11 +780,11 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! evaluate constitutive response - call deformed_fft(res,geomdim,defgrad_av_lab,1.0_pReal,defgrad,coordinates) ! calculate current coordinates + call deformed_fft(res,geomdim,defgrad_av_lab,1.0_pReal,defgrad,coordinates) ! calculate current coordinates ielem = 0_pInt do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) ielem = ielem + 1_pInt - call CPFEM_general(3_pInt,& ! collect cycle + call CPFEM_general(3_pInt,& ! collect cycle coordinates(i,j,k,1:3), defgradold(i,j,k,1:3,1:3), defgrad(i,j,k,1:3,1:3),& temperature(i,j,k),timeinc,ielem,1_pInt,& cstress,dsde, pstress, dPdF) @@ -827,7 +808,6 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! copy one component of the stress field to to a single FT and check for mismatch if (debugFFTW) then - scalarField_real = 0.0_pReal row = (mod(totalIncsCounter+iter-2_pInt,9_pInt))/3_pInt + 1_pInt ! go through the elements of the tensors, controlled by totalIncsCounter and iter, starting at 1 column = (mod(totalIncsCounter+iter-2_pInt,3_pInt)) + 1_pInt scalarField_real(1:res(1),1:res(2),1:res(3)) =& ! store the selected component @@ -843,7 +823,7 @@ program DAMASK_spectral = tensorField_real(i,j,k,1:3,1:3) & - math_mul3333xx33(c0_reference,defgrad(i,j,k,1:3,1:3)) enddo; enddo; enddo - call fftw_execute_dft_r2c(plan_tau,tau_real,tau_complex) + call fftw_execute_dft_r2c(plan_tau,tau_real,tau_fourier) endif !-------------------------------------------------------------------------------------------------- @@ -854,12 +834,37 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! doing the FT because it simplifies calculation of average stress in real space also - call fftw_execute_dft_r2c(plan_stress,tensorField_real,tensorField_complex) - pstress_av_lab = real(tensorField_complex(1,1,1,1:3,1:3),pReal)*wgt + call fftw_execute_dft_r2c(plan_stress,tensorField_real,tensorField_fourier) + + pstress_av_lab = real(tensorField_fourier(1,1,1,1:3,1:3),pReal)*wgt pstress_av = math_rotate_forward33(pstress_av_lab,bc(loadcase)%rotation) write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'Piola-Kirchhoff stress / MPa:',& math_transpose33(pstress_av)/1.e6 +!-------------------------------------------------------------------------------------------------- +! comparing 1 and 3x3 FT results + if (debugFFTW) then + call fftw_execute_dft(plan_scalarField_forth,scalarField_real,scalarField_fourier) + print '(a,i1,1x,i1)', 'checking FT results of compontent ', row, column + print '(a,2(es10.4,1x))', 'max FT relative error ',& + maxval( real((scalarField_fourier(1:res1_red,1:res(2),1:res(3))-& + tensorField_fourier(1:res1_red,1:res(2),1:res(3),row,column))/& + scalarField_fourier(1:res1_red,1:res(2),1:res(3)))), & + maxval(aimag((scalarField_fourier(1:res1_red,1:res(2),1:res(3))-& + tensorField_fourier(1:res1_red,1:res(2),1:res(3),row,column))/& + scalarField_fourier(1:res1_red,1:res(2),1:res(3)))) + endif + +!-------------------------------------------------------------------------------------------------- +! removing highest frequencies + tensorField_fourier ( res1_red,1:res(2) , 1:res(3) ,1:3,1:3)& + = cmplx(0.0_pReal,0.0_pReal,pReal) + tensorField_fourier (1:res1_red, res(2)/2_pInt+1_pInt,1:res(3) ,1:3,1:3)& + = cmplx(0.0_pReal,0.0_pReal,pReal) + if(res(3)>1_pInt) & + tensorField_fourier (1:res1_red,1:res(2), res(3)/2_pInt+1_pInt,1:3,1:3)& + = cmplx(0.0_pReal,0.0_pReal,pReal) + !-------------------------------------------------------------------------------------------------- ! stress BC handling if(size_reduced > 0_pInt) then ! calculate stress BC if applied @@ -869,7 +874,7 @@ program DAMASK_spectral print '(a)', '... correcting deformation gradient to fulfill BCs ...............' print '(a,es10.4,a,f6.2)', 'error stress = ',err_stress, ', rel. error = ',& err_stress/err_stress_tol - defgradAim = defgradAim - math_mul3333xx33(s_prev, ((pstress_av - bc(loadcase)%stress))) ! residual on given stress components + defgradAim = defgradAim - math_mul3333xx33(s_prev, ((pstress_av - bc(loadcase)%stress))) ! residual on given stress components if(debugGeneral) write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'new deformation aim:',& math_transpose33(defgradAim) print '(a,1x,es10.4)' , 'determinant of new deformation: ', math_det33(defgradAim) @@ -877,68 +882,57 @@ program DAMASK_spectral err_stress_tol = +huge(1.0_pReal) endif - defgradAim_lab = math_rotate_backward33(defgradAim,bc(loadcase)%rotation) ! boundary conditions from load frame into lab (Fourier) frame + defgradAim_lab = math_rotate_backward33(defgradAim,bc(loadcase)%rotation) ! boundary conditions from load frame into lab (Fourier) frame !-------------------------------------------------------------------------------------------------- ! actual spectral method print '(a)', '' print '(a)', '... calculating equilibrium with spectral method .................' -!-------------------------------------------------------------------------------------------------- -! comparing 1 and 3x3 FT results - if (debugFFTW) then - call fftw_execute_dft_r2c(plan_scalarField_forth,scalarField_real,scalarField_complex) - print '(a,i1,1x,i1)', 'checking FT results of compontent ', row, column - print '(a,2(es10.4,1x))', 'max FT relative error ',& - maxval( real((scalarField_complex(1:res1_red,1:res(2),1:res(3))-& - tensorField_complex(1:res1_red,1:res(2),1:res(3),row,column))/& - scalarField_complex(1:res1_red,1:res(2),1:res(3)))), & - maxval(aimag((scalarField_complex(1:res1_red,1:res(2),1:res(3))-& - tensorField_complex(1:res1_red,1:res(2),1:res(3),row,column))/& - scalarField_complex(1:res1_red,1:res(2),1:res(3)))) - endif - !-------------------------------------------------------------------------------------------------- ! calculating RMS divergence criterion in Fourier space - p_hat_avg = sqrt(maxval (math_eigenvalues33(math_mul33x33(real(tensorField_complex(1,1,1,1:3,1:3)),& ! L_2 norm of average stress (freq 0,0,0) in fourier space, - math_transpose33(real(tensorField_complex(1,1,1,1:3,1:3))))))) ! ignore imaginary part as it is always zero for real only input + pstress_av_L2 = sqrt(maxval (math_eigenvalues33(math_mul33x33(pstress_av_lab,& ! L_2 norm of average stress + math_transpose33(pstress_av_lab))))) err_div_RMS = 0.0_pReal do k = 1_pInt, res(3); do j = 1_pInt, res(2) do i = 2_pInt, res1_red -1_pInt ! Has somewhere a conj. complex counterpart. Therefore count it twice. err_div_RMS = err_div_RMS & - + 2.0_pReal*(sum (real(math_mul33x3_complex(tensorField_complex(i,j,k,1:3,1:3),& ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2. do not take square root and square again + + 2.0_pReal*(sum (real(math_mul33x3_complex(tensorField_fourier(i,j,k,1:3,1:3),& ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2. do not take square root and square again xi(1:3,i,j,k))*two_pi_img)**2.0_pReal)& ! --> sum squared L_2 norm of vector - +sum(aimag(math_mul33x3_complex(tensorField_complex(i,j,k,1:3,1:3),& + +sum(aimag(math_mul33x3_complex(tensorField_fourier(i,j,k,1:3,1:3),& xi(1:3,i,j,k))*two_pi_img)**2.0_pReal)) enddo - err_div_RMS = err_div_RMS & ! Those two layers do not have a conjugate complex counterpart - + sum(real(math_mul33x3_complex(tensorField_complex(1 ,j,k,1:3,1:3),& + err_div_RMS = err_div_RMS & ! Those two layers (DC and Nyquist) do not have a conjugate complex counterpart + + sum(real(math_mul33x3_complex(tensorField_fourier(1 ,j,k,1:3,1:3),& xi(1:3,1 ,j,k))*two_pi_img)**2.0_pReal)& - + sum(aimag(math_mul33x3_complex(tensorField_complex(1 ,j,k,1:3,1:3),& + + sum(aimag(math_mul33x3_complex(tensorField_fourier(1 ,j,k,1:3,1:3),& xi(1:3,1 ,j,k))*two_pi_img)**2.0_pReal)& - + sum(real(math_mul33x3_complex(tensorField_complex(res1_red,j,k,1:3,1:3),& + + sum(real(math_mul33x3_complex(tensorField_fourier(res1_red,j,k,1:3,1:3),& xi(1:3,res1_red,j,k))*two_pi_img)**2.0_pReal)& - + sum(aimag(math_mul33x3_complex(tensorField_complex(res1_red,j,k,1:3,1:3),& + + sum(aimag(math_mul33x3_complex(tensorField_fourier(res1_red,j,k,1:3,1:3),& xi(1:3,res1_red,j,k))*two_pi_img)**2.0_pReal) enddo; enddo err_div_RMS = sqrt(err_div_RMS)*wgt ! RMS in real space calculated with Parsevals theorem from Fourier space - ! if(err_div_RMS/p_hat_avg/sqrt(wgt) * correctionFactor>err_div& - ! .and. iter >2_pInt& - ! .and.err_stress > err_stress_tol) iter = itmax - err_div = err_div_RMS/p_hat_avg/sqrt(wgt) * correctionFactor ! criterion to stop iterations + if(err_div_RMS/pstress_av_L2*sqrt(wgt) * correctionFactor>err_div& + .and.iter >2_pInt& + .and.err_stress < err_stress_tol) then + print*, 'Increasing divergence, stopping iterations' + iter = itmax + endif + err_div = err_div_RMS/pstress_av_L2*sqrt(wgt) * correctionFactor ! criterion to stop iterations !-------------------------------------------------------------------------------------------------- ! calculate additional divergence criteria and report if(debugDivergence) then ! calculate divergence again err_div_max = 0.0_pReal do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red - temp3_Complex = math_mul33x3_complex(tensorField_complex(i,j,k,1:3,1:3),& + temp3_Complex = math_mul33x3_complex(tensorField_fourier(i,j,k,1:3,1:3),& xi(1:3,i,j,k))*two_pi_img err_div_max = max(err_div_max,sqrt(sum(abs(temp3_Complex)**2.0_pReal))) - divergence_complex(i,j,k,1:3) = temp3_Complex ! need divergence NOT squared + divergence_fourier(i,j,k,1:3) = temp3_Complex ! need divergence NOT squared enddo; enddo; enddo - call fftw_execute_dft_c2r(plan_divergence,divergence_complex,divergence_real) + call fftw_execute_dft_c2r(plan_divergence,divergence_fourier,divergence_real) divergence_real = divergence_real*wgt err_real_div_RMS = 0.0_pReal err_real_div_max = 0.0_pReal @@ -949,8 +943,6 @@ program DAMASK_spectral err_real_div_RMS = err_real_div_RMS + sum(divergence_real(i,j,k,1:3)**2.0_pReal) ! avg of L_2 norm of div(stress) in real space err_real_div_max = max(err_real_div_max, sqrt(sum(divergence_real(i,j,k,1:3)**2.0_pReal))) ! maximum of L two norm of div(stress) in real space enddo; enddo; enddo - p_real_avg = sqrt(maxval (math_eigenvalues33(math_mul33x33(pstress_av_lab,& ! L_2 norm of average stress in real space, - math_transpose33(pstress_av_lab))))) err_real_div_RMS = sqrt(wgt*err_real_div_RMS) ! RMS in real space err_div_max = err_div_max*sqrt(wgt) @@ -960,69 +952,100 @@ program DAMASK_spectral print '(a,es10.4)', 'error divergence Real max = ',err_real_div_max print '(a,es10.4)', 'divergence RMS FT/real = ',err_div_RMS/err_real_div_RMS print '(a,es10.4)', 'divergence max FT/real = ',err_div_max/err_real_div_max - print '(a,es10.4)', 'avg stress FT/real = ',p_hat_avg*wgt/p_real_avg print '(a,es10.4)', 'max deviat. from postProc = ',max_div_error endif print '(a,es10.4,a,f6.2)', 'error divergence = ',err_div, ', rel. error = ', err_div/err_div_tol !-------------------------------------------------------------------------------------------------- ! divergence is calculated from FT(stress), depending on algorithm use field for spectral method - if (.not. simplified_algorithm) tensorField_complex = tau_complex - + if (.not. simplified_algorithm) tensorField_fourier = tau_fourier + max_diag = tiny(1.0_pReal) + max_offdiag = tiny(1.0_pReal) !-------------------------------------------------------------------------------------------------- ! to the actual spectral method calculation (mechanical equilibrium) if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat do k = 1_pInt, res(3); do j = 1_pInt, res(2) ;do i = 1_pInt, res1_red - if (any(xi(1:3,i,j,k) /= 0.0_pReal)) then - do l = 1_pInt,3_pInt; do m = 1_pInt,3_pInt - xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k) + if (any(xi(1:3,i,j,k) /= 0.0_pReal)) then + do m = 1_pInt ,3_pInt; do p = 1_pInt,3_pInt + xiDyad(m,p) = xi(m, i,j,k)*xi(p, i,j,k) enddo; enddo - temp33_Real = math_inv33(math_mul3333xx33(c0_reference, xiDyad)) + ! do l = 1_pInt,3_pInt + ! do n = 1_pInt,3_pInt + ! temp33_Real(l,n) = sum(c0_reference(l,1:3,n,1:3)*xiDyad) + ! enddo; enddo + temp33_Real= math_mul3333xx33(c0_reference,xiDyad) +! max_diag = max(max_diag,maxval( math_mul33x33(temp33_Real,math_inv33(temp33_Real)),& +! reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) +! max_offdiag = max(max_offdiag,maxval( math_mul33x33(temp33_Real,math_inv33(temp33_Real)),& +! reshape([ .true.,.false.,.false.,.false.,.true.,.false.,.false.,.false.,.true.],[ 3,3]))) +! temp33_Real = math_inv33(temp33_Real) else - xiDyad = 0.0_pReal + xiDyad = 0.0_pReal temp33_Real = 0.0_pReal endif do l=1_pInt,3_pInt; do m=1_pInt,3_pInt; do n=1_pInt,3_pInt; do p=1_pInt,3_pInt - gamma_hat(1,1,1, l,m,n,p) = - 0.25_pReal*(temp33_Real(l,n)+temp33_Real(n,l))*& - (xiDyad(m,p) +xiDyad(p,m)) - enddo; enddo; enddo; enddo + gamma_hat(1,1,1, l,m,n,p) = 0.25*(temp33_Real(l,n)+temp33_Real(n,l)) *& + (xiDyad(m,p)+xiDyad(p,m)) + enddo; enddo; enddo; enddo + ! if (k==res(3)/2 .or. k==res(3)/2+2 .or.& + ! j==res(2)/2 .or. j==res(2)/2+2 .or.& + ! i==res(1)/2 .or. i==res(1)/2+2) then + ! print*,'gamma_hat', gamma_hat(1,1,1,1:3,1:3,1:3,1:3) + ! print*, 's0', s0_reference + ! pause + ! endif do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt - temp33_Complex(m,n) = sum(gamma_hat(1,1,1, m,n, 1:3,1:3) * tensorField_complex(i,j,k,1:3,1:3)) + temp33_Complex(m,n) = sum(gamma_hat(1,1,1, m,n, 1:3,1:3) * tensorField_fourier(i,j,k,1:3,1:3)) enddo; enddo - tensorField_complex(i,j,k,1:3,1:3) = temp33_Complex + tensorField_fourier(i,j,k,1:3,1:3) = temp33_Complex enddo; enddo; enddo else ! use precalculated gamma-operator do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt - temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n, 1:3,1:3) * tensorField_complex(i,j,k,1:3,1:3)) + temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n, 1:3,1:3) * tensorField_fourier(i,j,k,1:3,1:3)) enddo; enddo - tensorField_complex(i,j,k,1:3,1:3) = temp33_Complex + tensorField_fourier(i,j,k,1:3,1:3) = temp33_Complex enddo; enddo; enddo endif - tensorField_complex(1,1,1,1:3,1:3) = (defgradAim_lab - defgrad_av_lab)& ! assign average deformation gradient change to zero frequency (real part) + tensorField_fourier(1,1,1,1:3,1:3) = (defgrad_av_lab -defgradAim_lab)& ! assign (negative) average deformation gradient change to zero frequency (real part) * real(Npoints,pReal) - if (.not. simplified_algorithm) tensorField_complex(1,1,1,1:3,1:3) = & ! assign deformation aim to zero frequency (real part) + if (.not. simplified_algorithm) tensorField_fourier(1,1,1,1:3,1:3) = & ! assign deformation aim to zero frequency (real part) defgradAim_lab * real(Npoints,pReal) +! print*, 'max off diagonal', max_offdiag +! print*, 'max diagonal', max_diag +!-------------------------------------------------------------------------------------------------- +! comparing 1 and 3x3 inverse FT results if (debugFFTW) then do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red - scalarField_complex(i,j,k) = tensorField_complex(i,j,k,row,column) + scalarField_fourier(i,j,k) = tensorField_fourier(i,j,k,row,column) enddo; enddo; enddo + do i = 0_pInt, res(1)/2_pInt-2_pInt !unpack fft data for conj complex symmetric part. can be directly used in calculation of cstress_field + m = 1_pInt + do k = 1_pInt, res(3) + n = 1_pInt + do j = 1_pInt, res(2) + scalarField_fourier(res(1)-i,j,k) = conjg(scalarField_fourier(2+i,n,m)) + if(n == 1_pInt) n = res(2) + 1_pInt + n = n-1_pInt + enddo + if(m == 1_pInt) m = res(3) + 1_pInt + m = m -1_pInt + enddo; enddo endif - !-------------------------------------------------------------------------------------------------- ! doing the inverse FT - call fftw_execute_dft_c2r(plan_correction,tensorField_complex,tensorField_real) ! back transform of fluct deformation gradient + call fftw_execute_dft_c2r(plan_correction,tensorField_fourier,tensorField_real) ! back transform of fluct deformation gradient !-------------------------------------------------------------------------------------------------- ! comparing 1 and 3x3 inverse FT results if (debugFFTW) then print '(a,i1,1x,i1)', 'checking iFT results of compontent ', row, column - call fftw_execute_dft_c2r(plan_scalarField_back,scalarField_complex,scalarField_real) + call fftw_execute_dft(plan_scalarField_back,scalarField_fourier,scalarField_real) print '(a,es10.4)', 'max iFT relative error ',& - maxval((scalarField_real(1:res(1),1:res(2),1:res(3))-& + maxval((real(scalarField_real(1:res(1),1:res(2),1:res(3)))-& tensorField_real(1:res(1),1:res(2),1:res(3),row,column))/& - scalarField_real(1:res(1),1:res(2),1:res(3))) + real(scalarField_real(1:res(1),1:res(2),1:res(3)))) endif !-------------------------------------------------------------------------------------------------- @@ -1049,7 +1072,7 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! updated deformation gradient - defgrad = defgrad + tensorField_real(1:res(1),1:res(2),1:res(3),1:3,1:3)*wgt ! F(x)^(n+1) = F(x)^(n) + correction; *wgt: correcting for missing normalization + defgrad = defgrad - tensorField_real(1:res(1),1:res(2),1:res(3),1:3,1:3)*wgt ! F(x)^(n+1) = F(x)^(n) + correction; *wgt: correcting for missing normalization !-------------------------------------------------------------------------------------------------- ! updated deformation gradient in case of fluctuation field algorithm @@ -1080,16 +1103,37 @@ program DAMASK_spectral print '(A,I5.5,A)', 'increment ', totalIncsCounter, ' NOT converged' notConvergedCounter = notConvergedCounter + 1_pInt else + convergedCounter = convergedCounter + 1_pInt print '(A,I5.5,A)', 'increment ', totalIncsCounter, ' converged' endif + if (mod(totalIncsCounter -1_pInt,bc(loadcase)%outputfrequency) == 0_pInt) then ! at output frequency print '(a)', '' print '(a)', '... writing results to file ......................................' write(538) materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! write result to file endif + + if( bc(loadcase)%restartFrequency > 0_pInt .and. & + mod(inc - 1_pInt,bc(loadcase)%restartFrequency) == 0_pInt) then ! at frequency of writing restart information set restart parameter for FEsolving (first call to CPFEM_general will write ToDo: true?) + restartWrite = .true. + print '(A)', 'writing converged results for restart' + if(IO_write_jobBinaryFile(777,'convergedSpectralDefgrad',size(defgrad))) then ! writing deformation gradient field to file + write (777,rec=1) defgrad + close (777) + endif + restartInc=totalIncsCounter + endif + if (update_gamma) then print*, 'update c0_reference ' c0_reference = c_current*wgt + ! s0_reference = math_Plain99to3333(s0_99) + + !c0_99 = math_Plain3333to99(c0_reference) + ! call math_invert(9_pInt, s0_99, c0_99, i, errmatinv) ! invert reduced stiffness + ! if(errmatinv) call IO_error(error_ID=800_pInt) + ! print*, (c0_reference - math_Plain99to3333(c0_99))/c0_reference +! pause endif endif ! end calculation/forwarding @@ -1100,7 +1144,7 @@ program DAMASK_spectral print '(a)', '' print '(a)', '##################################################################' print '(i6.6,a,i6.6,a)', notConvergedCounter, ' out of ', & - totalIncsCounter - restartReadInc, ' increments did not converge!' + notConvergedCounter + convergedCounter, ' increments did not converge!' close(538) call fftw_destroy_plan(plan_stress); call fftw_destroy_plan(plan_correction) if (debugDivergence) call fftw_destroy_plan(plan_divergence) diff --git a/code/FEsolving.f90 b/code/FEsolving.f90 index d2c272cae..58205297e 100644 --- a/code/FEsolving.f90 +++ b/code/FEsolving.f90 @@ -21,11 +21,10 @@ !############################################################## MODULE FEsolving !############################################################## - use prec, only: pInt,pReal implicit none - integer(pInt) :: cycleCounter = 0_pInt, theInc = -1_pInt, restartReadInc = 0_pInt + integer(pInt) :: cycleCounter = 0_pInt, theInc = -1_pInt, restartInc = 1_pInt real(pReal) :: theTime = 0.0_pReal, theDelta = 0.0_pReal logical :: lastIncConverged = .false.,outdatedByNewInc = .false.,outdatedFFN1 = .false.,terminallyIll = .false. logical :: symmetricSolver = .false. @@ -46,6 +45,7 @@ !*********************************************************** subroutine FE_init() + use, intrinsic :: iso_fortran_env use prec, only: pInt use debug, only: debug_verbosity use DAMASK_interface @@ -55,7 +55,7 @@ integer(pInt), parameter :: fileunit = 222 integer(pInt), parameter :: maxNchunks = 6 integer(pInt):: i, start = 0_pInt, length=0_pInt - integer(pInt), dimension(1+2*maxNchunks) :: positions +integer(pInt), dimension(1_pInt+2_pInt*maxNchunks) :: positions character(len=64) tag character(len=1024) line, commandLine @@ -74,27 +74,29 @@ if(start /= 0_pInt) then ! found something length = verify(commandLine(start:len(commandLine)),'0123456789',.false.) ! where is first non number after argument? - read(commandLine(start:start+length),'(I12)') restartReadInc ! read argument - restartReadInc = restartReadInc - 1_pInt ! command line argument is inc to compute - restartRead = max(0_pInt,restartReadInc) > 0_pInt - if(restartReadInc < 0_pInt) call IO_warning(warning_ID=34_pInt) + read(commandLine(start:start+length),'(I12)') restartInc ! read argument + restartRead = restartInc > 0_pInt + if(restartInc <= 0_pInt) then + call IO_warning(warning_ID=34_pInt) + restartInc = 1_pInt + endif endif else rewind(fileunit) do read (fileunit,'(a1024)',END=100) line positions = IO_stringPos(line,maxNchunks) - tag = IO_lc(IO_stringValue(line,positions,1)) ! extract key + tag = IO_lc(IO_stringValue(line,positions,1_pInt)) ! extract key select case(tag) case ('solver') read (fileunit,'(a1024)',END=100) line ! next line positions = IO_stringPos(line,maxNchunks) - symmetricSolver = (IO_intValue(line,positions,2) /= 1_pInt) + symmetricSolver = (IO_intValue(line,positions,2_pInt) /= 1_pInt) case ('restart') read (fileunit,'(a1024)',END=100) line ! next line positions = IO_stringPos(line,maxNchunks) - restartWrite = iand(IO_intValue(line,positions,1),1_pInt) > 0_pInt - restartRead = iand(IO_intValue(line,positions,1),2_pInt) > 0_pInt + restartWrite = iand(IO_intValue(line,positions,1_pInt),1_pInt) > 0_pInt + restartRead = iand(IO_intValue(line,positions,1_pInt),2_pInt) > 0_pInt case ('*restart') do i=2,positions(1) restartWrite = (IO_lc(IO_StringValue(line,positions,i)) == 'write') .or. restartWrite @@ -109,7 +111,7 @@ enddo endif else - call IO_error(101, ext_msg=FEmodelGeometry) ! cannot open input file + call IO_error(101_pInt, ext_msg=FEmodelGeometry) ! cannot open input file endif 100 close(fileunit) @@ -119,27 +121,27 @@ do read (fileunit,'(a1024)',END=200) line positions = IO_stringPos(line,maxNchunks) - if ( IO_lc(IO_stringValue(line,positions,1)) == 'restart' .and. & - IO_lc(IO_stringValue(line,positions,2)) == 'file' .and. & - IO_lc(IO_stringValue(line,positions,3)) == 'job' .and. & - IO_lc(IO_stringValue(line,positions,4)) == 'id' ) & - FEmodelGeometry = IO_StringValue(line,positions,6) + if ( IO_lc(IO_stringValue(line,positions,1_pInt)) == 'restart' .and. & + IO_lc(IO_stringValue(line,positions,2_pInt)) == 'file' .and. & + IO_lc(IO_stringValue(line,positions,3_pInt)) == 'job' .and. & + IO_lc(IO_stringValue(line,positions,4_pInt)) == 'id' ) & + FEmodelGeometry = IO_StringValue(line,positions,6_pInt) enddo elseif (FEsolver == 'Abaqus' .and. IO_open_inputFile(fileunit,FEmodelGeometry)) then rewind(fileunit) do read (fileunit,'(a1024)',END=200) line positions = IO_stringPos(line,maxNchunks) - if ( IO_lc(IO_stringValue(line,positions,1))=='*heading') then + if ( IO_lc(IO_stringValue(line,positions,1_pInt))=='*heading') then read (fileunit,'(a1024)',END=200) line positions = IO_stringPos(line,maxNchunks) - FEmodelGeometry = IO_StringValue(line,positions,1) + FEmodelGeometry = IO_StringValue(line,positions,1_pInt) endif enddo elseif (FEsolver == 'Spectral') then !do nothing else - call IO_error(106) ! cannot open file for old job info + call IO_error(106_pInt) ! cannot open file for old job info endif endif diff --git a/code/makefile b/code/makefile index 38ead21a0..68d22d4bb 100644 --- a/code/makefile +++ b/code/makefile @@ -33,8 +33,9 @@ # SUFFIX = arbitrary suffix # STANDARD_CHECK = checking for Fortran 2008, compiler dependend ######################################################################################## -# Here are some useful debugging switches. Switch on by uncommenting the #SUFFIX line at the end of this section: +# Here are some useful debugging switches for ifort. Switch on by uncommenting the #SUFFIX line at the end of this section: # information on http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/ + # check if an array index is too small (<1) or too large! DEBUG1 =-check bounds -g @@ -54,9 +55,12 @@ DEBUG5 =-warn all #set precision (check for missing _pInt and _pReal) DEBUG6= -real-size 32 -integer-size 16 #or one of those 16/32/64/128 (= 2,4,8,16 bytes) +#SUFFIX =$(DEBUG1) $(DEBUG2) $(DEBUG3) $(DEBUG4) $(DEBUG5) $(DEBUG6) + +# Here are some useful debugging switches for gfortran +# fcheck-bounds: eqv to DEBUG1 of ifort -#SUFFIX =$(DEBUG1) $(DEBUG2) $(DEBUG3) ######################################################################################## #auto values will be set by setup_code.py @@ -70,6 +74,12 @@ COMPILERNAME ?= $(F90) OPENMP ?= ON OPTIMIZATION ?= DEFENSIVE +ifeq "$(F90)" "ifort" +ARCHIVE_COMMAND :=xiar +else +ARCHIVE_COMMAND :=ar +endif + ifeq "$(OPTIMIZATION)" "OFF" OPTI := OFF MAXOPTI := OFF @@ -93,40 +103,40 @@ MAXOPTI := DEFENSIVE endif ifeq "$(PORTABLE)" "FALSE" -PORTABLE_SWITCH = -msse3 +PORTABLE_SWITCH =-msse3 endif # settings for multicore support ifeq "$(OPENMP)" "ON" -OPENMP_FLAG_ifort = -openmp -openmp-report0 -parallel -OPENMP_FLAG_gfortran = -fopenmp +OPENMP_FLAG_ifort =-openmp -openmp-report0 -parallel +OPENMP_FLAG_gfortran =-fopenmp ACML_ARCH =_mp -LIBRARIES += -lfftw3_threads -lpthread +LIBRARIES +=-lfftw3_threads -lpthread endif -LIBRARIES += -lfftw3 -LIB_DIRS += -L$(FFTWROOT)/lib +LIBRARIES +=-lfftw3 +LIB_DIRS +=-L$(FFTWROOT)/lib ifdef IKMLROOT -LIBRARIES += -mkl +LIBRARIES +=-mkl else ifdef ACMLROOT -LIB_DIRS += -L$(ACMLROOT)/$(F90)64$(ACML_ARCH)/lib -LIBRARIES += -lacml$(ACML_ARCH) +LIB_DIRS +=-L$(ACMLROOT)/$(F90)64$(ACML_ARCH)/lib +LIBRARIES +=-lacml$(ACML_ARCH) else ifdef LAPACKROOT -LIB_DIRS += -L$(LAPACKROOT)/lib64 -L$(LAPACKROOT)/lib -LIBRARIES += -llapack +LIB_DIRS +=-L$(LAPACKROOT)/lib64 -L$(LAPACKROOT)/lib +LIBRARIES +=-llapack endif endif endif ifdef STANDARD_CHECK -STANDARD_CHECK_ifort = $(STANDARD_CHECK) -STANDARD_CHECK_gfortran = $(STANDARD_CHECK) +STANDARD_CHECK_ifort =$(STANDARD_CHECK) +STANDARD_CHECK_gfortran =$(STANDARD_CHECK) endif -STANDARD_CHECK_ifort ?= -stand f08 +STANDARD_CHECK_ifort ?=-stand f08 -standard-semantics STANDARD_CHECK_gfortran ?=-std=f2008 @@ -138,16 +148,89 @@ OPTIMIZATION_AGGRESSIVE_ifort :=-O3 $(PORTABLE_SWITCH) -ip -static -fp-model OPTIMIZATION_AGGRESSIVE_gfortran :=-O3 $(PORTABLE_SWITCH) -ffast-math -funroll-loops -ftree-vectorize -COMPILE_OPTIONS_ifort := -fpp -diag-disable 8291,8290,5268 -#warning ID 9291,8290: -#warning ID 5268: Extension to standard: The text exceeds right hand column allowed on the line (we have only comments there) -COMPILE_OPTIONS_gfortran := -xf95-cpp-input -ffree-line-length-132 -fno-range-check +COMPILE_OPTIONS_ifort :=-fpp\ + -diag-enable sc3\ + -diag-disable 8291,8290,5268\ + -warn declarations\ + -warn general\ + -warn usage + +#alignments: Determines whether warnings occur for data that is not naturally aligned. +#declarations: Determines whether warnings occur for any undeclared names. +#errors: Determines whether warnings are changed to errors. +#general: Determines whether warning messages and informational messages are issued by the compiler. +#ignore_loc: Determines whether warnings occur when %LOC is stripped from an actual argument. +#interfaces: Determines whether the compiler checks the interfaces of all SUBROUTINEs called and FUNCTIONs invoked in your compilation against an external set of interface blocks. +#stderrors: Determines whether warnings about Fortran standard violations are changed to errors. +#truncated_source: Determines whether warnings occur when source exceeds the maximum column width in fixed-format files. +#uncalled: Determines whether warnings occur when a statement function is never called +#unused: Determines whether warnings occur for declared variables that are never used. +#usage: Determines whether warnings occur for questionable programming practices. + +#-fpp: preprocessor +#-diag-disable: disables warnings, where +# warning ID 9291: +# warning ID 8290: +# warning ID 5268: The text exceeds right hand column allowed on the line (we have only comments there) +COMPILE_OPTIONS_gfortran :=-xf95-cpp-input\ + -ffree-line-length-132\ + -fno-range-check\ + -fimplicit-none\ + -pedantic\ + -Warray-bounds\ + -Wunused-parameter\ + -Wampersand\ + -Wno-tabs\ + -Wcharacter-truncation\ + -Wintrinsic-shadow\ + -Waliasing\ + -Wconversion\ + -Wsurprising\ + -Wunused-value\ + -Wunderflow + +#-xf95-cpp-input: preprocessor +#-ffree-line-length-132: restrict line length to the standard 132 characters +#-fno-range-check: disables checking if result can be represented by variable. Needs to be set to enable DAMASK_NaN +#-fimplicit-none: assume "implicit-none" even if not present in source +#-pedantic: more strict on standard, enables some of the warnings below +#-Warray-bounds: checks if array reference is out of bounds at compile time. use -fcheck-bounds to also check during runtime +#-Wunused-parameter: find usused variables with "parameter" attribute +#-Wampersand: checks if a character expression is continued proberly by an ampersand at the end of the line and at the beginning of the new line +#-Wno-tabs: do not allow tabs in source +#-Wcharacter-truncation: warn if character expressions (strings) are truncated +#-Wintrinsic-shadow: warn if a user-defined procedure or module procedure has the same name as an intrinsic +#-Waliasing: warn about possible aliasing of dummy arguments. Specifically, it warns if the same actual argument is associated with a dummy argument with "INTENT(IN)" and a dummy argument with "INTENT(OUT)" in a call with an explicit interface. +#-Wconversion: warn about implicit conversions between different type +#-Wsurprising: warn when "suspicious" code constructs are encountered. While technically legal these usually indicate that an error has been made. +#-Wunused-value: +#-Wunderflow: produce a warning when numerical constant expressions are encountered, which yield an UNDERFLOW during compilation + + + +#MORE OPTIONS + +# only for gfortran 4.6: + #-Wsuggest-attribute=const + #-Wsuggest-attribute=noreturn + #-Wsuggest-attribute=pure + +# too many warnings because we have comments beyond character 132: + #-Wline-truncation +# warnings because of "flush" is not longer in the standard, but still an intrinsic fuction of the compilers: + #-Wintrinsic-std +# warnings because we have many temporary arrays (performance issue?): + #-Warray-temporaries + +# -Wimplicit-interface +# -pedantic-errors +# -fmodule-private + COMPILE =$(OPENMP_FLAG_$(F90)) $(COMPILE_OPTIONS_$(F90)) $(STANDARD_CHECK_$(F90)) $(OPTIMIZATION_$(OPTI)_$(F90)) -c COMPILE_MAXOPTI =$(OPENMP_FLAG_$(F90)) $(COMPILE_OPTIONS_$(F90)) $(STANDARD_CHECK_$(F90)) $(OPTIMIZATION_$(MAXOPTI)_$(F90)) -c - DAMASK_spectral.exe: DAMASK_spectral.o CPFEM.a $(PREFIX) $(COMPILERNAME) ${OPENMP_FLAG_${F90}} -o DAMASK_spectral.exe DAMASK_spectral.o CPFEM.a \ constitutive.a advanced.a basics.a $(LIB_DIRS) $(LIBRARIES) @@ -158,7 +241,7 @@ DAMASK_spectral.o: DAMASK_spectral.f90 CPFEM.o CPFEM.a: CPFEM.o - ar rc CPFEM.a homogenization.o homogenization_RGC.o homogenization_isostrain.o crystallite.o CPFEM.o constitutive.o + $(ARCHIVE_COMMAND) rc CPFEM.a homogenization.o homogenization_RGC.o homogenization_isostrain.o crystallite.o CPFEM.o constitutive.o CPFEM.o: CPFEM.f90 homogenization.o $(PREFIX) $(COMPILERNAME) $(COMPILE) CPFEM.f90 $(SUFFIX) @@ -178,7 +261,7 @@ crystallite.o: crystallite.f90 constitutive.a constitutive.a: constitutive.o - ar rc constitutive.a constitutive.o constitutive_titanmod.o constitutive_nonlocal.o constitutive_dislotwin.o constitutive_j2.o constitutive_phenopowerlaw.o basics.a advanced.a + $(ARCHIVE_COMMAND) rc constitutive.a constitutive.o constitutive_titanmod.o constitutive_nonlocal.o constitutive_dislotwin.o constitutive_j2.o constitutive_phenopowerlaw.o basics.a advanced.a constitutive.o: constitutive.f90 constitutive_titanmod.o constitutive_nonlocal.o constitutive_dislotwin.o constitutive_j2.o constitutive_phenopowerlaw.o $(PREFIX) $(COMPILERNAME) $(COMPILE) constitutive.f90 $(SUFFIX) @@ -201,7 +284,7 @@ constitutive_phenopowerlaw.o: constitutive_phenopowerlaw.f90 basics.a advanced.a advanced.a: lattice.o - ar rc advanced.a FEsolving.o mesh.o material.o lattice.o + $(ARCHIVE_COMMAND) rc advanced.a FEsolving.o mesh.o material.o lattice.o lattice.o: lattice.f90 material.o $(PREFIX) $(COMPILERNAME) $(COMPILE) lattice.f90 $(SUFFIX) @@ -218,7 +301,7 @@ FEsolving.o: FEsolving.f90 basics.a basics.a: math.o - ar rc basics.a math.o debug.o numerics.o IO.o DAMASK_spectral_interface.o prec.o + $(ARCHIVE_COMMAND) rc basics.a math.o debug.o numerics.o IO.o DAMASK_spectral_interface.o prec.o math.o: math.f90 debug.o $(PREFIX) $(COMPILERNAME) $(COMPILE) math.f90 $(SUFFIX)