diff --git a/code/DAMASK_spectral.f90 b/code/DAMASK_spectral.f90 index e6c3e4764..5113c82ae 100644 --- a/code/DAMASK_spectral.f90 +++ b/code/DAMASK_spectral.f90 @@ -90,28 +90,29 @@ program DAMASK_spectral maskStress logical, dimension(9) :: maskStressVector ! linear mask of boundary conditions end type - type(bc_type), allocatable, dimension(:) :: bc - type(bc_type) :: bc_init - character(len=3) :: loadcase_string + type(bc_type), allocatable, dimension(:) :: bc + type(bc_type) :: bc_init + character(len=3) :: loadcase_string ! variables storing information from geom file - real(pReal) :: wgt - real(pReal), dimension(3) :: geomdimension = 0.0_pReal ! physical dimension of volume element in each direction - integer(pInt) :: homog ! homogenization scheme used - integer(pInt), dimension(3) :: res = 1_pInt ! resolution (number of Fourier points) in each direction - logical :: spectralPictureMode = .false. ! indicating 1 to 1 mapping of FP to microstructure + real(pReal) :: wgt + real(pReal), dimension(3) :: geomdimension = 0.0_pReal ! physical dimension of volume element per direction + integer(pInt) :: Npoints,& ! number of Fourier points + homog ! homogenization scheme used + integer(pInt), dimension(3) :: res = 1_pInt ! resolution (number of Fourier points) in each direction + logical :: spectralPictureMode = .false. ! indicating 1 to 1 mapping of FP to microstructure ! stress, stiffness and compliance average etc. - real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av, & - defgradAim = math_I3, defgradAimOld= math_I3, defgradAimCorr= math_I3,& - mask_stress, mask_defgrad, fDot, & - pstress_av_load, defgradAim_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(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(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC) - integer(pInt) :: size_reduced = 0.0_pReal ! number of stress BCs + real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av, & + defgradAim = math_I3, defgradAimOld= math_I3, defgradAimCorr= math_I3,& + mask_stress, mask_defgrad, fDot, & + pstress_av_load, defgradAim_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(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(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC) + integer(pInt) :: size_reduced = 0.0_pReal ! number of stress BCs ! pointwise data real(pReal), dimension(:,:,:,:,:), allocatable :: workfft, defgrad, defgradold @@ -132,36 +133,35 @@ program DAMASK_spectral real(pReal), dimension(3,3), parameter :: ones = 1.0_pReal, zeroes = 0.0_pReal complex(pReal), dimension(3,3) :: temp33_Complex real(pReal), dimension(3,3) :: temp33_Real - integer(pInt) :: i, j, k, l, m, n, p + integer(pInt) :: i, j, k, l, m, n, p, errorID integer(pInt) :: N_Loadcases, loadcase, step, iter, ielem, CPFEM_mode, & ierr, notConvergedCounter = 0_pInt, totalStepsCounter = 0_pInt logical :: errmatinv, regrid = .false. real(pReal) :: defgradDet, defgradDetMax, defgradDetMin real(pReal) :: correctionFactor -! debuging variables +! --- debugging variables real(pReal), dimension(:,:,:,:), allocatable :: divergence real(pReal) :: p_real_avg, err_div_max, err_real_div_avg, err_real_div_max logical :: debugGeneral = .false., debugDivergence = .false., debugRestart = .false. -! initialize default value for loadcase +! --- initialize default value for loadcase bc_init%deformation = zeroes; bc_init%stress = zeroes; bc_init%rotation = zeroes - bc_init%timeIncrement = 0.0_pReal; bc_init%temperature = 300.0_pReal - bc_init%steps = 0_pInt; bc_init%logscale = 0_pInt - bc_init%outputfrequency = 1_pInt; bc_init%restartfrequency = 1_pInt - bc_init%maskDeformation = .false.; bc_init%maskStress = .false. - bc_init%maskStressVector = .false.; bc_init%velGradApplied = .false. + bc_init%timeIncrement = 0.0_pReal; bc_init%temperature = 300.0_pReal + bc_init%steps = 0_pInt; bc_init%logscale = 0_pInt + bc_init%outputfrequency = 1_pInt; bc_init%restartfrequency = 1_pInt + bc_init%maskDeformation = .false.; bc_init%maskStress = .false. + bc_init%maskStressVector = .false.; bc_init%velGradApplied = .false. bc_init%followFormerTrajectory = .true. bc_init%rotation = math_I3 ! assume no rotation -! Initializing model size independed parameters +! --- initializing model size independed parameters !$ call omp_set_num_threads(DAMASK_NumThreadsInt) ! set number of threads for parallel execution set by DAMASK_NUM_THREADS if (.not.(command_argument_count()==4 .or. command_argument_count()==6)) &! check for correct number of given arguments call IO_error(error_ID=102_pInt) call DAMASK_interface_init() - !$OMP CRITICAL (write2out) print '(a)', '' print '(a,a)', ' <<<+- DAMASK_spectral init -+>>>' print '(a,a)', ' $Id$' @@ -169,11 +169,10 @@ program DAMASK_spectral print '(a,a)', ' Working Directory: ',trim(getSolverWorkingDirectoryName()) print '(a,a)', ' Solver Job Name: ',trim(getSolverJobName()) print '(a)', '' - !$OMP END CRITICAL (write2out) ! Reading the loadcase file and allocate variables for loadcases path = getLoadcaseName() - if (.not. IO_open_file(myUnit,path)) call IO_error(error_ID=30_pInt,ext_msg = trim(path)) + if (.not. IO_open_file(myUnit,path)) call IO_error(error_ID = 30_pInt,ext_msg = trim(path)) rewind(myUnit) do read(myUnit,'(a1024)',END = 100) line @@ -199,7 +198,7 @@ program DAMASK_spectral allocate (bc(N_Loadcases)) -! Reading the loadcase and assign values to the allocated data structure +! --- reading the loadcase and assign values to the allocated data structure rewind(myUnit) loadcase = 0_pInt do @@ -267,7 +266,7 @@ program DAMASK_spectral 101 close(myUnit) -!read header of geom file to get the information needed before the complete geom file is intepretated by mesh.f90 +! --- read header of geom file to get the information needed before the complete geom file is intepretated by mesh.f90 path = getModelName() if (.not. IO_open_file(myUnit,trim(path)//InputFileExtension))& @@ -319,112 +318,101 @@ program DAMASK_spectral end select enddo close(myUnit) - if (.not.(gotDimension .and. gotHomogenization .and. gotResolution)) call IO_error(error_ID=45_pInt) + if (.not.(gotDimension .and. gotHomogenization .and. gotResolution)) call IO_error(error_ID = 45_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)) call IO_error(error_ID=103_pInt) + (mod(res(3),2_pInt)/=0_pInt .and. res(3)/= 1_pInt)) call IO_error(error_ID = 103_pInt) -! Initialization of CPFEM_general (= constitutive law) + Npoints = res(1)*res(2)*res(3) + +! --- initialization of CPFEM_general (= constitutive law) call CPFEM_initAll(bc(1)%temperature,1_pInt,1_pInt) -! Get debugging parameters +! --- debugging parameters if (iand(spectral_debug_verbosity,1_pInt)==1_pInt) debugGeneral = .true. if (iand(spectral_debug_verbosity,2_pInt)==2_pInt) debugDivergence = .true. if (iand(spectral_debug_verbosity,4_pInt)==4_pInt) debugRestart = .true. -!Output of geometry - !$OMP CRITICAL (write2out) - print '(a)', '' - print '(a)', '#############################################################' - print '(a)', 'DAMASK spectral:' - print '(a)', 'The spectral method boundary value problem solver for' - print '(a)', 'the Duesseldorf Advanced Material Simulation Kit' - print '(a)', '#############################################################' - print '(a,a)', 'Geom File Name: ',trim(path)//'.geom' - print '(a)', '=============================================================' +! --- output of geometry + print '(a)', '' + print '(a)', '#############################################################' + print '(a)', 'DAMASK spectral:' + print '(a)', 'The spectral method boundary value problem solver for' + print '(a)', 'the Duesseldorf Advanced Material Simulation Kit' + print '(a)', '#############################################################' + print '(a,a)', 'geometry file: ',trim(path)//'.geom' + print '(a)', '=============================================================' print '(a,i12,i12,i12)','resolution a b c:', res print '(a,f12.5,f12.5,f12.5)','dimension x y z:', geomdimension - print '(a,i5)','homogenization: ',homog - print '(a,L)','spectralPictureMode: ',spectralPictureMode - print '(a)', '#############################################################' - print '(a,a)','Loadcase File Name: ',trim(getLoadcaseName()) - !$OMP END CRITICAL (write2out) + print '(a,i5)','homogenization: ',homog + print '(a,L)', 'spectralPictureMode: ',spectralPictureMode + print '(a)', '#############################################################' + print '(a,a)', 'loadcase file: ',trim(getLoadcaseName()) + if (bc(1)%followFormerTrajectory) then - call IO_warning(warning_ID=33_pInt) ! cannot guess along trajectory for first step of first loadcase + call IO_warning(warning_ID = 33_pInt) ! cannot guess along trajectory for first step of first loadcase bc(1)%followFormerTrajectory = .false. endif - ! consistency checks and output of loadcase +! --- consistency checks and output of loadcase + + errorID = 0_pInt do loadcase = 1_pInt, N_Loadcases - !$OMP CRITICAL (write2out) - print '(a)', '=============================================================' - print '(a,i5)', 'Loadcase: ', loadcase write (loadcase_string, '(i3)' ) loadcase - if (.not. bc(loadcase)%followFormerTrajectory) & - print '(a)', 'Drop Guessing Along Trajectory' - !$OMP END CRITICAL (write2out) - if (any(bc(loadcase)%maskStress .eqv. bc(loadcase)%maskDeformation))& ! exclusive or masking only - call IO_error(error_ID=31_pInt,ext_msg=loadcase_string) - if (any(bc(loadcase)%maskStress.and.transpose(bc(loadcase)%maskStress).and.& !checking if no rotation is allowed by stress BC - reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/))))& - call IO_error(error_ID=38_pInt,ext_msg=loadcase_string) + + print '(a)', '=============================================================' + print '(a,i5)', 'loadcase: ', loadcase + + if (.not. bc(loadcase)%followFormerTrajectory) print '(a)', 'drop guessing along trajectory' if (bc(loadcase)%velGradApplied) then do j = 1_pInt, 3_pInt - if (any(bc(loadcase)%maskDeformation(j,1:3) .eqv. .true.) .and.& - any(bc(loadcase)%maskDeformation(j,1:3) .eqv. .false.)) call IO_error(error_ID=32_pInt,ext_msg=loadcase_string) ! each line should be either fully or not at all defined + if (any(bc(loadcase)%maskDeformation(j,1:3) == .true.) .and. & + any(bc(loadcase)%maskDeformation(j,1:3) == .false.)) errorID = 32_pInt ! each row should be either fully or not at all defined enddo - !$OMP CRITICAL (write2out) - print '(a)','Velocity Gradient:' - !$OMP END CRITICAL (write2out) + print '(a)','velocity gradient:' else - !$OMP CRITICAL (write2out) - print '(a)','Change of Deformation Gradient:' - !$OMP END CRITICAL (write2out) + print '(a)','deformation gradient rate:' endif - !$OMP CRITICAL (write2out) print '(3(3(f12.6,x)/)\)', merge(math_transpose3x3(bc(loadcase)%deformation),& - reshape(spread(DAMASK_NaN,1,9),(/3,3/)),transpose(bc(loadcase)%maskDeformation)) - print '(a,/,3(3(f12.6,x)/)\)','Stress Boundary Condition/MPa:',merge(math_transpose3x3(bc(loadcase)%stress),& - reshape(spread(DAMASK_NaN,1,9),(/3,3/)),& - transpose(bc(loadcase)%maskStress))*1e-6 - !$OMP END CRITICAL (write2out) - if (any(abs(math_mul33x33(bc(loadcase)%rotation,math_transpose3x3(bc(loadcase)%rotation))-math_I3)& ! given rotation matrix contains strain - >reshape(spread(rotation_tol,1,9),(/3,3/)))& - .or. abs(math_det3x3(bc(loadcase)%rotation))>1.0_pReal + rotation_tol) call IO_error(error_ID=46_pInt,ext_msg=loadcase_string) - !$OMP CRITICAL (write2out) - if (any(bc(loadcase)%rotation/=math_I3)) & - print '(a,3(3(f12.6,x)/)\)','Rotation of BCs:',math_transpose3x3(bc(loadcase)%rotation) - !$OMP END CRITICAL (write2out) - if (bc(loadcase)%timeIncrement < 0.0_pReal) call IO_error(error_ID=34_pInt,ext_msg=loadcase_string) ! negative time increment - !$OMP CRITICAL (write2out) - print '(a,f12.6)','Temperature:',bc(loadcase)%temperature - print '(a,f12.6)','Time: ',bc(loadcase)%timeIncrement - !$OMP END CRITICAL (write2out) - if (bc(loadcase)%steps < 1_pInt) call IO_error(error_ID=35_pInt,ext_msg=loadcase_string) ! non-positive increment count - !$OMP CRITICAL (write2out) - print '(a,i5)','Steps: ',bc(loadcase)%steps - !$OMP END CRITICAL (write2out) - if (bc(loadcase)%outputfrequency < 1_pInt) call IO_error(error_ID=36_pInt,ext_msg=loadcase_string) ! non-positive result frequency - !$OMP CRITICAL (write2out) - print '(a,i5)','Freq. of Results Output: ',bc(loadcase)%outputfrequency - !$OMP END CRITICAL (write2out) - if (bc(loadcase)%restartfrequency < 1_pInt) call IO_error(error_ID=39_pInt,ext_msg=loadcase_string) ! non-positive restart frequency - !$OMP CRITICAL (write2out) - print '(a,i5)','Freq. of Restart Information Output: ',bc(loadcase)%restartfrequency - !$OMP END CRITICAL (write2out) + reshape(spread(DAMASK_NaN,1,9),(/3,3/)),transpose(bc(loadcase)%maskDeformation)) + print '(a,/,3(3(f12.6,x)/)\)','stress / GPa:',1e-9*merge(math_transpose3x3(bc(loadcase)%stress),& + reshape(spread(DAMASK_NaN,1,9),(/3,3/)),& + transpose(bc(loadcase)%maskStress)) + if (any(bc(loadcase)%rotation /= math_I3)) & + print '(a,3(3(f12.6,x)/)\)','rotation of loadframe:',math_transpose3x3(bc(loadcase)%rotation) + print '(a,f12.6)','temperature:',bc(loadcase)%temperature + print '(a,f12.6)','time: ',bc(loadcase)%timeIncrement + print '(a,i5)','steps: ',bc(loadcase)%steps + print '(a,i5)','output frequency: ',bc(loadcase)%outputfrequency + print '(a,i5)','restart frequency: ',bc(loadcase)%restartfrequency + + if (any(bc(loadcase)%maskStress == 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/)))) & + errorID = 38_pInt ! no rotation is allowed by stress BC + if (any(abs(math_mul33x33(bc(loadcase)%rotation,math_transpose3x3(bc(loadcase)%rotation))-math_I3)& + > reshape(spread(rotation_tol,1,9),(/3,3/)))& + .or. abs(math_det3x3(bc(loadcase)%rotation)) > 1.0_pReal + rotation_tol) & + errorID = 46_pInt ! given rotation matrix contains strain + if (bc(loadcase)%timeIncrement < 0.0_pReal) errorID = 34_pInt ! negative time increment + if (bc(loadcase)%steps < 1_pInt) errorID = 35_pInt ! non-positive increment count + if (bc(loadcase)%outputfrequency < 1_pInt) errorID = 36_pInt ! non-positive result frequency + if (bc(loadcase)%restartfrequency < 1_pInt) errorID = 39_pInt ! non-positive restart frequency + + if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string) enddo ! Initialization of fftw (see manual on fftw.org for more details) #ifdef _OPENMP - if(DAMASK_NumThreadsInt>0_pInt) then + if(DAMASK_NumThreadsInt > 0_pInt) then call dfftw_init_threads(ierr) - if(ierr == 0_pInt) call IO_error(error_ID=104_pInt) + if (ierr == 0_pInt) call IO_error(error_ID = 104_pInt) call dfftw_plan_with_nthreads(DAMASK_NumThreadsInt) endif #endif call dfftw_set_timelimit(fftw_timelimit) - !************************************************************* +!************************************************************* ! Loop over loadcases defined in the loadcase file do loadcase = 1_pInt, N_Loadcases !************************************************************* @@ -492,7 +480,7 @@ program DAMASK_spectral allocate (workfft(res(1)+2,res(2),res(3),3,3)); workfft = 0.0_pReal if (debugDivergence) allocate (divergence(res(1)+2,res(2),res(3),3)); divergence = 0.0_pReal - wgt = 1.0_pReal/real(res(1)*res(2)*res(3), pReal) + wgt = 1.0_pReal/real(Npoints, pReal) call dfftw_plan_many_dft_r2c(fftw_plan(1),3,(/res(1),res(2),res(3)/),9,& workfft,(/res(1) +2_pInt,res(2),res(3)/),1,(res(1) +2_pInt)*res(2)*res(3),& workfft,(/res(1)/2_pInt+1_pInt,res(2),res(3)/),1,(res(1)/2_pInt+1_pInt)*res(2)*res(3),fftw_planner_flag) @@ -541,7 +529,7 @@ program DAMASK_spectral if (debugGeneral) then !$OMP CRITICAL (write2out) - write (6,*) 'First Call to CPFEM_general finished' + write (6,*) 'first call to CPFEM_general finished' !$OMP END CRITICAL (write2out) endif @@ -558,7 +546,7 @@ program DAMASK_spectral xi(2,i,j,k) = real(k_s(2), pReal)/geomdimension(2) xi(1,i,j,k) = real(k_s(1), pReal)/geomdimension(1) enddo; enddo; enddo - ! remove highest frequencies for calculation of divergence (CAREFULL, they will be used for pre calculatet gamma operator!) + ! remove highest frequencies for calculation of divergence (CAREFUL, they will be used for pre calculatet gamma operator!) do k = 1_pInt ,res(3); do j = 1_pInt ,res(2); do i = 1_pInt,res(1)/2_pInt + 1_pInt if(k==res(3)/2_pInt+1_pInt) xi(3,i,j,k)= 0.0_pReal if(j==res(2)/2_pInt+1_pInt) xi(2,i,j,k)= 0.0_pReal @@ -605,7 +593,7 @@ program DAMASK_spectral bc(1)%steps= bc(1)%steps - 1_pInt write(538), 'startingIncrement', restartReadStep -1_pInt ! start with writing out the previous step write(538), 'eoh' ! end of header - write(538), materialpoint_results(materialpoint_sizeResults,1,res(1)*res(2)*res(3)) ! initial (non-deformed) results + write(538), materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! initial (non-deformed) results !$OMP END CRITICAL (write2out) endif !************************************************************* @@ -690,7 +678,7 @@ program DAMASK_spectral print '(a)', '#############################################################' print '(A,I5.5,A,es12.6)', 'Increment ', totalStepsCounter, ' Time ',time if (restartWrite ) then - print '(A)', 'Writing converged Results of previous Step for Restart' + print '(A)', 'writing converged results of previous step for restart' if(IO_write_jobBinaryFile(777,'convergedSpectralDefgrad',size(defgrad))) then ! and writing deformation gradient field to file write (777,rec=1) defgrad close (777) @@ -704,14 +692,16 @@ program DAMASK_spectral err_stress > err_stress_tol)) iter = iter + 1_pInt !************************************************************* + print '(a)', '' print '(a)', '=============================================================' - print '(5(A,I5.5))', 'Loadcase ',loadcase,' Step ',step,'/',bc(loadcase)%steps,'@Iteration ',iter,'/',itmax + print '(5(a,i5.5))', 'Loadcase ',loadcase,' Step ',step,'/',bc(loadcase)%steps,'@Iteration ',iter,'/',itmax do n = 1_pInt,3_pInt; do m = 1_pInt,3_pInt defgrad_av(m,n) = sum(defgrad(1:res(1),1:res(2),1:res(3),m,n)) * wgt enddo; enddo !$OMP CRITICAL (write2out) - print '(a,/,3(3(f12.7,x)/)\)', 'Deformation Gradient:',math_transpose3x3(defgrad_av) - print '(A)', '... Update Stress Field (Constitutive Evaluation P(F)) ......' + print '(a,/,3(3(f12.7,x)/)\)', 'deformation gradient:',math_transpose3x3(defgrad_av) + print '(l)', restartWrite + print '(a)', '... update stress field P(F) ................................' !$OMP END CRITICAL (write2out) defgradDetMax = -huge(1.0_pReal) defgradDetMin = +huge(1.0_pReal) @@ -727,8 +717,8 @@ program DAMASK_spectral cstress,dsde, pstress, dPdF) enddo; enddo; enddo - print '(a,x,es10.4)' , 'Maximum Determinant of Deformation:', defgradDetMax - print '(a,x,es10.4)' , 'Minimum Determinant of Deformation:', defgradDetMin + print '(a,x,es10.4)' , 'max determinant of deformation:', defgradDetMax + print '(a,x,es10.4)' , 'min determinant of deformation:', defgradDetMin workfft = 0.0_pReal ! needed because of the padding for FFTW c_current = 0.0_pReal @@ -750,22 +740,27 @@ program DAMASK_spectral enddo; enddo !$OMP CRITICAL (write2out) - print '(a,/,3(3(f12.7,x)/)\)', 'Piola-Kirchhoff Stress / MPa: ',math_transpose3x3(pstress_av)/1.e6 + print '(a,/,3(3(f12.7,x)/)\)', 'Piola-Kirchhoff stress / MPa: ',math_transpose3x3(pstress_av)/1.e6 err_stress_tol = 0.0_pReal pstress_av_load = math_rotate_forward3x3(pstress_av,bc(loadcase)%rotation) + if(size_reduced > 0_pInt) then ! calculate stress BC if applied err_stress = maxval(abs(mask_stress * (pstress_av_load - bc(loadcase)%stress))) ! maximum deviaton (tensor norm not applicable) err_stress_tol = maxval(abs(mask_defgrad * pstress_av_load)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent - print '(A)', '... Correcting Deformation Gradient to Fullfill BCs .........' - print '(2(a,es10.4))', 'Error Stress = ',err_stress, ', Tol. = ', err_stress_tol + print '(a)', '' + print '(a,es10.4,a,f6.2)', 'error stress = ',err_stress, ', ', err_stress/err_stress_tol + print '(a)', '... correcting deformation gradient to fulfill BCs ..........' defgradAimCorr = - math_mul3333xx33(s_prev, ((pstress_av_load - bc(loadcase)%stress))) ! residual on given stress components defgradAim = defgradAim + defgradAimCorr - print '(a,/,3(3(f12.7,x)/)\)', 'New Deformation Aim: ',math_transpose3x3(math_rotate_backward3x3(& - defgradAim,bc(loadcase)%rotation)) - print '(a,x,es10.4)' , 'Determinant of New Deformation Aim:', math_det3x3(defgradAim) + print '(a,/,3(3(f12.7,x)/)\)', 'new deformation aim: ',& + math_transpose3x3(math_rotate_backward3x3(defgradAim,bc(loadcase)%rotation)) + print '(a,x,es10.4)' , 'with determinant: ', math_det3x3(defgradAim) endif - print '(A)', '... Calculating Equilibrium Using Spectral Method ...........' + + print '(a)', '' + print '(a)', '... calculating equilibrium with spectral method ............' + !$OMP END CRITICAL (write2out) call dfftw_execute_dft_r2c(fftw_plan(1),workfft,workfft) ! FFT of pstress @@ -786,10 +781,15 @@ program DAMASK_spectral xi(1:3,i,j,k))& )**2.0_pReal)))) enddo; enddo; enddo - correctionFactor = minval(geomdimension)*wgt**(-1.0_pReal/4.0_pReal) ! multiplying by minimum dimension to get rid of dimension dependency and phenomenologigal factor wgt**(-1/4) to get rid of resolution dependency - if (res(3)==1_pInt) correctionFactor = minval(geomdimension(1:2))*wgt**(-1.0_pReal/4.0_pReal) ! 2D case, ToDo: correct? - if (.not. divergence_correction) correctionFactor = 1.0_pReal - + if (divergence_correction) then + if (res(3) == 1_pInt) then + correctionFactor = minval(geomdimension(1:2))*wgt**(-1.0_pReal/4.0_pReal) ! 2D case, ToDo: correct? PE: Do we need this in the loop or can be pre-calculated? + else + correctionFactor = minval(geomdimension(1:3))*wgt**(-1.0_pReal/4.0_pReal) ! multiplying by minimum dimension to get rid of dimension dependency and phenomenologigal factor wgt**(-1/4) to get rid of resolution dependency + endif + else + correctionFactor = 1.0_pReal + endif err_div = err_div*wgt/p_hat_avg*correctionFactor ! weighting by points and average stress and multiplying with correction factor err_div_max = err_div_max/p_hat_avg*correctionFactor ! weighting by average stress and multiplying with correction factor @@ -857,21 +857,21 @@ program DAMASK_spectral call dfftw_execute_dft_c2r(fftw_plan(2),workfft,workfft) defgrad = defgrad + workfft(1:res(1),:,:,:,:)*wgt - do m = 1,3; do n = 1,3 + do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt defgrad_av(m,n) = sum(defgrad(:,:,:,m,n))*wgt enddo; enddo defgradAim_lab = math_rotate_backward3x3(defgradAim,bc(loadcase)%rotation) - do m = 1,3; do n = 1,3 + do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt defgrad(:,:,:,m,n) = defgrad(:,:,:,m,n) + (defgradAim_lab(m,n) - defgrad_av(m,n)) ! anticipated target minus current state enddo; enddo !$OMP CRITICAL (write2out) - if(.not. debugDivergence) then - print '(2(a,es10.4))', 'Error Divergence = ',err_div, ', Tol. = ', err_div_tol + if(debugDivergence) then + print '(a,es10.4,a,f6.2)', 'error divergence FT avg = ',err_div, ', ', err_div/err_div_tol + print '(a,es10.4)', 'error divergence FT max = ',err_div_max + print '(a,es10.4)', 'error divergence Real avg = ',err_real_div_avg + print '(a,es10.4)', 'error divergence Real max = ',err_real_div_max else - print '(2(a,es10.4))', 'Error Divergence FT avg= ',err_div, ', Tol. = ', err_div_tol - print '(a,es10.4)', 'Error Divergence FT max= ',err_div_max - print '(a,es10.4)', 'Error Divergence Real avg= ',err_real_div_avg - print '(a,es10.4)', 'Error Divergence Real max= ',err_real_div_max + print '(a,es10.4,a,f6.2)', 'error divergence = ',err_div, ', ', err_div/err_div_tol endif !$OMP END CRITICAL (write2out) @@ -880,16 +880,18 @@ program DAMASK_spectral c_prev = math_rotate_forward3x3x3x3(c_current*wgt,bc(loadcase)%rotation) ! calculate stiffness for next step !ToDo: Incfluence for next loadcase !$OMP CRITICAL (write2out) + print '(a)', '' print '(a)', '=============================================================' - if(err_div<=err_div_tol .and. err_stress<=err_stress_tol) then - print '(A,I5.5,A)', 'Increment ', totalStepsCounter, ' Converged' + if(err_div > err_div_tol .or. err_stress > err_stress_tol) then + print '(A,I5.5,A)', 'increment ', totalStepsCounter, ' NOT converged' + notConvergedCounter = notConvergedCounter + 1_pInt else - print '(A,I5.5,A)', 'Increment ', totalStepsCounter, ' NOT Converged' - notConvergedCounter = notConvergedCounter + 1 + print '(A,I5.5,A)', 'increment ', totalStepsCounter, ' converged' endif - if (mod(totalStepsCounter -1_pInt,bc(loadcase)%outputfrequency) == 0_pInt) then ! at output frequency - print '(A)', '... Writing Results to File .................................' - write(538), materialpoint_results(materialpoint_sizeResults,1,res(1)*res(2)*res(3)) ! write result to file + if (mod(totalStepsCounter -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 !$OMP END CRITICAL (write2out) endif @@ -898,12 +900,13 @@ program DAMASK_spectral deallocate(s_reduced) enddo ! end looping over loadcases !$OMP CRITICAL (write2out) + print '(a)', '' print '(a)', '#############################################################' - print '(a,i5.5,a,i5.5,a)', 'Of ', totalStepsCounter - restartReadStep + 1_pInt, ' Calculated Steps, ', notConvergedCounter, ' Steps did not Converge!' + print '(a,i5.5,a,i5.5,a)', 'of ', totalStepsCounter - restartReadStep + 1_pInt, ' calculated steps, ', notConvergedCounter, ' steps did not converge!' !$OMP END CRITICAL (write2out) close(538) call dfftw_destroy_plan(fftw_plan(1)); call dfftw_destroy_plan(fftw_plan(2)) - if(debugDivergence) call dfftw_destroy_plan(fftw_plan(3)) + if (debugDivergence) call dfftw_destroy_plan(fftw_plan(3)) end program DAMASK_spectral !******************************************************************** diff --git a/code/FEsolving.f90 b/code/FEsolving.f90 index bf34e540e..1dede9637 100644 --- a/code/FEsolving.f90 +++ b/code/FEsolving.f90 @@ -61,22 +61,29 @@ FEmodelGeometry = getModelName() if (IO_open_inputFile(fileunit,FEmodelGeometry)) then - if(trim(FEsolver)=='Spectral') then - restartWrite = .true. - call get_command(commandLine) ! may contain capitals - do i=1,len(commandLine) ! remove capitals - if(640) then ! if '--restart' is found, use that (contains '-r') - start = index(commandLine,'--restart',.true.) + 10_pInt + start = index(commandLine,'-r ',.true.) + 3_pInt ! search for '-r' and jump forward to given name + if (index(commandLine,'--restart ',.true.)>0) then ! if '--restart' is found, use that (contains '-r') + start = index(commandLine,'--restart ',.true.) + 10_pInt endif length = index(commandLine(start:len(commandLine)),' ',.false.) - if(start/=3_pInt) then ! found at least -r + if(start /= 3_pInt) then ! found at least -r read(commandLine(start:start+length),'(I12)') restartReadStep - restartRead = .true. endif - if(restartReadStep<0_pInt .and. restartRead .eq. .true.) call IO_error(error_ID=47) + if (restartReadStep > 0_pInt) then + restartRead = .true. + restartWrite = .true. + endif + if (restartReadStep == 0_pInt) then + restartRead = .false. + restartWrite = .false. + endif + if(restartReadStep < 0_pInt) call IO_error(error_ID=47) else rewind(fileunit) do @@ -107,7 +114,7 @@ enddo endif else - call IO_error(101) ! cannot open input file + call IO_error(101, ext_msg=FEmodelGeometry) ! cannot open input file endif 100 close(fileunit)