diff --git a/code/DAMASK_spectral.f90 b/code/DAMASK_spectral.f90 index d01a6d6c6..a815fb322 100644 --- a/code/DAMASK_spectral.f90 +++ b/code/DAMASK_spectral.f90 @@ -34,8 +34,9 @@ ! !******************************************************************** ! Usage: -! - start program with DAMASK_spectral PathToGeomFile/NameOfGeom.geom -! PathToLoadFile/NameOfLoadFile.load +! - start program with DAMASK_spectral +! -g (--geom, --geometry) PathToGeomFile/NameOfGeom.geom +! -l (--load, --loadcase) PathToLoadFile/NameOfLoadFile.load ! - PathToGeomFile will be the working directory ! - make sure the file "material.config" exists in the working ! directory. For further configuration use "numerics.config" @@ -46,76 +47,86 @@ program DAMASK_spectral use DAMASK_interface use prec, only: pInt, pReal use IO + use debug, only: debug_Verbosity use math use mesh, only: mesh_ipCenterOfGravity use CPFEM, only: CPFEM_general, CPFEM_initAll use numerics, only: err_div_tol, err_stress_tol, err_stress_tolrel,& - relevantStrain, itmax, memory_efficient, DAMASK_NumThreadsInt + relevantStrain, itmax, memory_efficient, DAMASK_NumThreadsInt,& + fftw_planner_flag, fftw_timelimit use homogenization, only: materialpoint_sizeResults, materialpoint_results !$ use OMP_LIB ! the openMP function library implicit none - include 'include/fftw3.f' ! header file for fftw3 (declaring variables). Library files are also needed - ! compile FFTW 3.2.2 with ./configure --enable-threads ! variables to read from loadcase and geom file - real(pReal), dimension(9) :: valuevector ! stores information temporarily from loadcase file - integer(pInt), parameter :: maxNchunksInput = 26 ! 5 identifiers, 18 values for the matrices and 3 scalars - integer(pInt), dimension (1+maxNchunksInput*2) :: posInput - integer(pInt), parameter :: maxNchunksGeom = 7 ! 4 identifiers, 3 values - integer(pInt), dimension (1+2*maxNchunksGeom) :: posGeom - integer(pInt) unit, N_l, N_s, N_t, N_n, N_freq, N_Fdot, N_temperature ! numbers of identifiers - character(len=1024) path, line - logical gotResolution,gotDimension,gotHomogenization + real(pReal), dimension(9) :: valueVector ! stores information temporarily from loadcase file + integer(pInt), parameter :: maxNchunksLoadcase = & + (1_pInt + 9_pInt)*2_pInt + & ! deformation and stress + (1_pInt + 1_pInt)*4_pInt + & ! time, (log)incs, temp, and frequency + 1_pInt + 1_pInt +2_pInt*3_pInt + & ! rotation, keyword (deg,rad), axis + value + 1 ! dropguessing + integer(pInt), dimension (1 + maxNchunksLoadcase*2) :: posLoadcase + integer(pInt), parameter :: maxNchunksGeom = 7 ! 4 identifiers, 3 values + integer(pInt), dimension (1 + maxNchunksGeom*2) :: posGeom + integer(pInt) :: myUnit, N_l, N_s, N_t, N_n, N_Fdot, headerLength ! numbers of identifiers + character(len=1024) :: path, line, keyword + logical :: gotResolution, gotDimension, gotHomogenization ! variables storing information from loadcase file - real(pReal) time, time0, timeinc ! elapsed time, begin of interval, time interval - real(pReal), dimension (:,:,:), allocatable :: bc_deformation, & ! applied velocity gradient or time derivative of deformation gradient - bc_stress ! stress BC (if applicable) - real(pReal), dimension(:), allocatable :: bc_timeIncrement, & ! length of increment - bc_temperature ! isothermal starting conditions - integer(pInt) N_Loadcases, step ! ToDo: rename? - integer(pInt), dimension(:), allocatable :: bc_steps, & ! number of steps - bc_frequency, & ! frequency of result writes - bc_logscale ! linear/logaritmic time step flag - logical, dimension(:), allocatable :: followFormerTrajectory,& ! follow trajectory of former loadcase - velGradApplied ! decide wether velocity gradient or fdot is given - logical, dimension(:,:,:,:), allocatable :: bc_mask ! mask of boundary conditions - logical, dimension(:,:,:), allocatable :: bc_maskvector ! linear mask of boundary conditions + real(pReal), dimension (:,:,:), allocatable :: bc_deformation, & ! applied velocity gradient or time derivative of deformation gradient + bc_stress, & ! stress BC (if applicable) + bc_rotation ! rotation of BC (if applicable) + real(pReal), dimension(:), allocatable :: bc_timeIncrement, & ! length of increment + bc_temperature ! isothermal starting conditions + integer(pInt), dimension(:), allocatable :: bc_steps, & ! number of steps + bc_frequency, & ! frequency of result writes + bc_logscale ! linear/logaritmic time step flag + logical, dimension(:), allocatable :: bc_followFormerTrajectory,& ! follow trajectory of former loadcase + bc_velGradApplied ! decide wether velocity gradient or fdot is given + logical, dimension(:,:,:,:), allocatable :: bc_mask ! mask of boundary conditions + logical, dimension(:,:,:), allocatable :: bc_maskvector ! linear mask of boundary conditions ! variables storing information from geom file - real(pReal) wgt - real(pReal), dimension(3) :: geomdimension ! physical dimension of volume element in each direction - integer(pInt) homog ! homogenization scheme used - integer(pInt), dimension(3) :: resolution ! resolution (number of Fourier points) in each direction + real(pReal) :: wgt + real(pReal), dimension(3) :: geomdimension ! physical dimension of volume element in each direction + integer(pInt) :: homog ! homogenization scheme used + integer(pInt), dimension(3) :: resolution ! resolution (number of Fourier points) in each direction + logical :: spectralPictureMode ! indicating 1 to 1 mapping of FP to microstructure ! stress etc. - real(pReal), dimension(3,3) :: ones, zeroes, temp33_Real, & - pstress, pstress_av, defgrad_av,& - defgradAim, defgradAimOld, defgradAimCorr,& + real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av, & + defgradAim, defgradAimOld, defgradAimCorr,& mask_stress, mask_defgrad, fDot real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current, 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(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 ! number of stress BCs + +! pointwise data real(pReal), dimension(:,:,:,:,:), allocatable :: workfft, defgrad, defgradold real(pReal), dimension(:,:,:,:), allocatable :: coordinates real(pReal), dimension(:,:,:), allocatable :: temperature - real(pReal), dimension(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC) - integer(pInt) size_reduced ! number of stress BCs + ! variables storing information for spectral method - complex(pReal) :: img - complex(pReal), dimension(3,3) :: temp33_Complex real(pReal), dimension(3,3) :: xiDyad ! product of wave vectors real(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat ! gamma operator (field) for spectral method real(pReal), dimension(:,:,:,:), allocatable :: xi ! wave vector field integer(pInt), dimension(3) :: k_s - integer*8, dimension(2) :: plan_fft ! plans for fftw (forward and backward) + integer*8, dimension(2) :: fftw_plan ! plans for fftw (forward and backward) + integer*8 :: fftw_flag ! planner flag for fftw ! loop variables, convergence etc. - real(pReal) guessmode, err_div, err_stress, p_hat_avg - integer(pInt) i, j, k, l, m, n, p - integer(pInt) loadcase, ielem, iter, CPFEM_mode, ierr, not_converged_counter + real(pReal) :: time, time0, timeinc ! elapsed time, begin of interval, time interval + real(pReal) :: guessmode, err_div, err_stress, p_hat_avg + complex(pReal), parameter :: img = cmplx(0.0,1.0) + 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) :: N_Loadcases, loadcase, step, iter, ielem, CPFEM_mode, ierr, notConvergedCounter logical errmatinv !Initializing @@ -126,182 +137,173 @@ program DAMASK_spectral print*, '$Id$' print*, '' - unit = 234_pInt - ones = 1.0_pReal; zeroes = 0.0_pReal - img = cmplx(0.0,1.0) + myUnit = 234_pInt + N_l = 0_pInt - N_s = 0_pInt + N_Fdot = 0_pInt N_t = 0_pInt - N_temperature = 0_pInt + N_n = 0_pInt time = 0.0_pReal - N_n = 0_pInt - N_freq = 0_pInt - N_Fdot = 0_pInt - not_converged_counter = 0_pInt - gotResolution =.false.; gotDimension =.false.; gotHomogenization = .false. + + notConvergedCounter = 0_pInt resolution = 1_pInt geomdimension = 0.0_pReal + if (command_argument_count() /= 4) call IO_error(102) ! check for correct number of given arguments - if (IargC() /= 2) call IO_error(102) ! check for correct number of given arguments - -! Reading the loadcase file and assign variables +! Reading the loadcase file and allocate variables path = getLoadcaseName() - print '(a,/,a)', 'Loadcase: ',trim(path) - print '(a,/,a)', 'Workingdir: ',trim(getSolverWorkingDirectoryName()) - print '(a,/,a)', 'SolverJobName: ',trim(getSolverJobName()) + !$OMP CRITICAL (write2out) + print '(a)', '******************************************************' + print '(a,a)', 'Working Directory: ',trim(getSolverWorkingDirectoryName()) + print '(a,a)', 'Solver Job Name: ',trim(getSolverJobName()) + !$OMP END CRITICAL (write2out) + if (.not. IO_open_file(myUnit,path)) call IO_error(30,ext_msg = trim(path)) - if (.not. IO_open_file(unit,path)) call IO_error(30,ext_msg = trim(path)) - - rewind(unit) + rewind(myUnit) do - read(unit,'(a1024)',END = 101) line - if (IO_isBlank(line)) cycle ! skip empty lines - posInput = IO_stringPos(line,maxNchunksInput) - do i = 1, maxNchunksInput, 1 - select case (IO_lc(IO_stringValue(line,posInput,i))) - case('l', 'velocitygrad') + read(myUnit,'(a1024)',END = 100) line + if (IO_isBlank(line)) cycle ! skip empty lines + posLoadcase = IO_stringPos(line,maxNchunksLoadcase) + do i = 1, maxNchunksLoadcase, 1 ! reading compulsory parameters for loadcase + select case (IO_lc(IO_stringValue(line,posLoadcase,i))) + case('l', 'velocitygrad', 'velgrad') N_l = N_l+1 case('fdot') N_Fdot = N_Fdot+1 - case('s', 'stress', 'pk1', 'piolakirchhoff') - N_s = N_s+1 case('t', 'time', 'delta') N_t = N_t+1 case('n', 'incs', 'increments', 'steps', 'logincs', 'logsteps') N_n = N_n+1 - case('f', 'freq', 'frequency') - N_freq = N_freq+1 - case('temp','temperature') - N_temperature = N_temperature+1 end select - enddo ! count all identifiers to allocate memory and do sanity check + enddo ! count all identifiers to allocate memory and do sanity check enddo -101 N_Loadcases = N_n - if ((N_l + N_Fdot /= N_n) .or. (N_n /= N_t)) & ! sanity check - call IO_error(31,ext_msg = trim(path)) ! error message for incomplete loadcase +100 N_Loadcases = N_n + if ((N_l + N_Fdot /= N_n) .or. (N_n /= N_t)) & ! sanity check + call IO_error(37,ext_msg = trim(path)) ! error message for incomplete loadcase -! allocate memory depending on lines in input file allocate (bc_deformation(3,3,N_Loadcases)); bc_deformation = 0.0_pReal allocate (bc_stress(3,3,N_Loadcases)); bc_stress = 0.0_pReal allocate (bc_mask(3,3,2,N_Loadcases)); bc_mask = .false. allocate (bc_maskvector(9,2,N_Loadcases)); bc_maskvector = .false. - allocate (velGradApplied(N_Loadcases)); velGradApplied = .false. + allocate (bc_velGradApplied(N_Loadcases)); bc_velGradApplied = .false. allocate (bc_timeIncrement(N_Loadcases)); bc_timeIncrement = 0.0_pReal allocate (bc_temperature(N_Loadcases)); bc_temperature = 300.0_pReal allocate (bc_steps(N_Loadcases)); bc_steps = 0_pInt - allocate (bc_logscale(N_Loadcases)); bc_logscale = 0_pInt allocate (bc_frequency(N_Loadcases)); bc_frequency = 1_pInt - allocate (followFormerTrajectory(N_Loadcases)); followFormerTrajectory = .true. + allocate (bc_followFormerTrajectory(N_Loadcases)); bc_followFormerTrajectory = .true. + allocate (bc_rotation(3,3,N_Loadcases)); bc_rotation = 0.0_pReal - rewind(unit) + rewind(myUnit) loadcase = 0_pInt do - read(unit,'(a1024)',END = 200) line + read(myUnit,'(a1024)',END = 101) line if (IO_isBlank(line)) cycle ! skip empty lines loadcase = loadcase + 1 - posInput = IO_stringPos(line,maxNchunksInput) - do j = 1,maxNchunksInput,2 - select case (IO_lc(IO_stringValue(line,posInput,j))) + bc_rotation(:,:,loadcase) = math_I3 ! assume no rotation, overwrite later in case rotation of loadcase is given + posLoadcase = IO_stringPos(line,maxNchunksLoadcase) + do j = 1,maxNchunksLoadcase + select case (IO_lc(IO_stringValue(line,posLoadcase,j))) case('fdot','l','velocitygrad') ! assign values for the deformation BC matrix - velGradApplied(loadcase) = (IO_lc(IO_stringValue(line,posInput,j)) == 'l' .or. & - IO_lc(IO_stringValue(line,posInput,j)) == 'velocitygrad') ! in case of given L, set flag to true - valuevector = 0.0_pReal - forall (k = 1:9) bc_maskvector(k,1,loadcase) = IO_stringValue(line,posInput,j+k) /= '*' + bc_velGradApplied(loadcase) = (IO_lc(IO_stringValue(line,posLoadcase,j)) == 'l' .or. & + IO_lc(IO_stringValue(line,posLoadcase,j)) == 'velocitygrad') ! in case of given L, set flag to true + valueVector = 0.0_pReal + forall (k = 1:9) bc_maskvector(k,1,loadcase) = IO_stringValue(line,posLoadcase,j+k) /= '*' do k = 1,9 - if (bc_maskvector(k,1,loadcase)) valuevector(k) = IO_floatValue(line,posInput,j+k) + if (bc_maskvector(k,1,loadcase)) valueVector(k) = IO_floatValue(line,posLoadcase,j+k) enddo bc_mask(:,:,1,loadcase) = transpose(reshape(bc_maskvector(1:9,1,loadcase),(/3,3/))) - bc_deformation(:,:,loadcase) = math_plain9to33(valuevector) + bc_deformation(:,:,loadcase) = math_plain9to33(valueVector) case('s', 'stress', 'pk1', 'piolakirchhoff') - valuevector = 0.0_pReal - forall (k = 1:9) bc_maskvector(k,2,loadcase) = IO_stringValue(line,posInput,j+k) /= '*' + valueVector = 0.0_pReal + forall (k = 1:9) bc_maskvector(k,2,loadcase) = IO_stringValue(line,posLoadcase,j+k) /= '*' do k = 1,9 - if (bc_maskvector(k,2,loadcase)) valuevector(k) = IO_floatValue(line,posInput,j+k) ! assign values for the bc_stress matrix + if (bc_maskvector(k,2,loadcase)) valueVector(k) = IO_floatValue(line,posLoadcase,j+k) ! assign values for the bc_stress matrix enddo bc_mask(:,:,2,loadcase) = transpose(reshape(bc_maskvector(1:9,2,loadcase),(/3,3/))) - bc_stress(:,:,loadcase) = math_plain9to33(valuevector) + bc_stress(:,:,loadcase) = math_plain9to33(valueVector) case('t','time','delta') ! increment time - bc_timeIncrement(loadcase) = IO_floatValue(line,posInput,j+1) + bc_timeIncrement(loadcase) = IO_floatValue(line,posLoadcase,j+1) case('temp','temperature') ! starting temperature - bc_temperature(loadcase) = IO_floatValue(line,posInput,j+1) + bc_temperature(loadcase) = IO_floatValue(line,posLoadcase,j+1) case('n','incs','increments','steps') ! bc_steps - bc_steps(loadcase) = IO_intValue(line,posInput,j+1) + bc_steps(loadcase) = IO_intValue(line,posLoadcase,j+1) case('logincs','logsteps') ! true, if log scale - bc_steps(loadcase) = IO_intValue(line,posInput,j+1) - bc_logscale(loadcase) = 1_pInt + bc_steps(loadcase) = IO_intValue(line,posLoadcase,j+1) + bc_logscale(loadcase) = 1_pInt case('f','freq','frequency') ! frequency of result writings - bc_frequency(loadcase) = IO_intValue(line,posInput,j+1) + bc_frequency(loadcase) = IO_intValue(line,posLoadcase,j+1) case('guessreset','dropguessing') - followFormerTrajectory(loadcase) = .false. ! do not continue to predict deformation along former trajectory + bc_followFormerTrajectory(loadcase) = .false. ! do not continue to predict deformation along former trajectory + case('rotation','rot','euler') + p = 0_pInt ! assuming values given in radians + k = 1_pInt ! assuming keyword indicating degree/radians + select case (IO_lc(IO_stringValue(line,posLoadcase,j+1))) + case('deg','degree') + p = 1_pInt ! for conversion from degree to radian + case('rad','radian') + case default + k = 0_pInt ! imediately reading in angles, assuming radians + end select + do l = 0,4,2 ! looping to find keywords + select case (IO_lc(IO_stringValue(line,posLoadcase,j+1 +k +l))) + case('x') + temp33_Real(1,1) = IO_floatValue(line,posLoadcase,j+1 +k +l +1) * real(p,pReal) * inRad + case('y') + temp33_Real(2,1) = IO_floatValue(line,posLoadcase,j+1 +k +l +1) * real(p,pReal) * inRad + case('z') + temp33_Real(3,1) = IO_floatValue(line,posLoadcase,j+1 +k +l +1) * real(p,pReal) * inRad + end select + enddo + bc_rotation(:,:,loadcase) = math_EulerToR(temp33_Real(:,1)) end select enddo; enddo -200 close(unit) - - if (followFormerTrajectory(1)) then - call IO_warning(33) ! cannot guess along trajectory for first step of first loadcase - followFormerTrajectory(1) = .false. - endif - - do loadcase = 1, N_Loadcases ! consistency checks and output - print *, '------------------------------------------------------' - print '(a,i5)', 'Loadcase:', loadcase - if (.not. followFormerTrajectory(loadcase)) & - print '(a)', 'drop guessing along trajectory' - if (any(bc_mask(:,:,1,loadcase) .eqv. bc_mask(:,:,2,loadcase)))& ! exclusive or masking only - call IO_error(31,loadcase) - if (any(bc_mask(1:3,1:3,2,loadcase).and.transpose(bc_mask(1:3,1:3,2,loadcase)).and.& - reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/))))& - call IO_error(38,loadcase) - if (velGradApplied(loadcase)) then - do j = 1, 3 - if (any(bc_mask(j,:,1,loadcase) .eqv. .true.) .and.& - any(bc_mask(j,:,1,loadcase) .eqv. .false.)) call IO_error(32,loadcase) ! each line should be either fully or not at all defined - enddo - print '(a,/,3(3(f12.6,x)/))','L:' ,math_transpose3x3(bc_deformation(:,:,loadcase)) - print '(a,/,3(3(l,x)/))', 'bc_mask for L:',transpose(bc_mask(:,:,1,loadcase)) - else - print '(a,/,3(3(f12.6,x)/))','Fdot:' ,math_transpose3x3(bc_deformation(:,:,loadcase)) - print '(a,/,3(3(l,x)/))', 'bc_mask for Fdot:',transpose(bc_mask(:,:,1,loadcase)) - endif - print '(a,/,3(3(f12.6,x)/))','bc_stress/MPa:',math_transpose3x3(bc_stress(:,:,loadcase))*1e-6 - print '(a,/,3(3(l,x)/))', 'bc_mask for stress:' ,transpose(bc_mask(:,:,2,loadcase)) - if (bc_timeIncrement(loadcase) < 0.0_pReal) call IO_error(34,loadcase) ! negative time increment - print '(a,f12.6)','temperature: ',bc_temperature(loadcase) - print '(a,f12.6)','time: ',bc_timeIncrement(loadcase) - if (bc_steps(loadcase) < 1_pInt) call IO_error(35,loadcase) ! non-positive increment count - print '(a,i6)','incs: ',bc_steps(loadcase) - if (bc_frequency(loadcase) < 1_pInt) call IO_error(36,loadcase) ! non-positive result frequency - print '(a,i6)','freq: ',bc_frequency(loadcase) - enddo +101 close(myUnit) !read header of geom file to get the information needed before the complete geom file is intepretated by mesh.f90 + gotResolution =.false. + gotDimension =.false. + gotHomogenization = .false. + spectralPictureMode = .false. + path = getModelName() - print *, '------------------------------------------------------' - print '(a,a)', 'GeomName: ',trim(path) - if (.not. IO_open_file(unit,trim(path)//InputFileExtension)) call IO_error(101,ext_msg = trim(path)//InputFileExtension) + !$OMP CRITICAL (write2out) + print '(a)', '******************************************************' + print '(a,a)', 'Geom File Name: ',trim(path)//'.geom' + print '(a)', '------------------------------------------------------' + !$OMP END CRITICAL (write2out) + if (.not. IO_open_file(myUnit,trim(path)//InputFileExtension))& + call IO_error(101,ext_msg = trim(path)//InputFileExtension) - rewind(unit) - do - read(unit,'(a1024)',END = 100) line - if (IO_isBlank(line)) cycle ! skip empty lines + rewind(myUnit) + read(myUnit,'(a1024)') line + posGeom = IO_stringPos(line,2) + keyword = IO_lc(IO_StringValue(line,posGeom,2)) + if (keyword(1:4) == 'head') then + headerLength = IO_intValue(line,posGeom,1) + 1_pInt + else + call IO_error(42) + endif + + rewind(myUnit) + do i = 1, headerLength + read(myUnit,'(a1024)') line posGeom = IO_stringPos(line,maxNchunksGeom) - select case ( IO_lc(IO_StringValue(line,posGeom,1)) ) case ('dimension') gotDimension = .true. - do i = 2,6,2 - select case (IO_lc(IO_stringValue(line,posGeom,i))) + do j = 2,6,2 + select case (IO_lc(IO_stringValue(line,posGeom,j))) case('x') - geomdimension(1) = IO_floatValue(line,posGeom,i+1) + geomdimension(1) = IO_floatValue(line,posGeom,j+1) case('y') - geomdimension(2) = IO_floatValue(line,posGeom,i+1) + geomdimension(2) = IO_floatValue(line,posGeom,j+1) case('z') - geomdimension(3) = IO_floatValue(line,posGeom,i+1) + geomdimension(3) = IO_floatValue(line,posGeom,j+1) end select enddo case ('homogenization') @@ -309,29 +311,78 @@ program DAMASK_spectral homog = IO_intValue(line,posGeom,2) case ('resolution') gotResolution = .true. - do i = 2,6,2 - select case (IO_lc(IO_stringValue(line,posGeom,i))) + do j = 2,6,2 + select case (IO_lc(IO_stringValue(line,posGeom,j))) case('a') - resolution(1) = IO_intValue(line,posGeom,i+1) + resolution(1) = IO_intValue(line,posGeom,j+1) case('b') - resolution(2) = IO_intValue(line,posGeom,i+1) + resolution(2) = IO_intValue(line,posGeom,j+1) case('c') - resolution(3) = IO_intValue(line,posGeom,i+1) + resolution(3) = IO_intValue(line,posGeom,j+1) end select enddo + case ('picture') + spectralPictureMode = .true. end select - if (gotDimension .and. gotHomogenization .and. gotResolution) exit enddo - 100 close(unit) + close(myUnit) + if (.not.(gotDimension .and. gotHomogenization .and. gotResolution)) call IO_error(45) if(mod(resolution(1),2_pInt)/=0_pInt .or.& mod(resolution(2),2_pInt)/=0_pInt .or.& (mod(resolution(3),2_pInt)/=0_pInt .and. resolution(3)/= 1_pInt)) call IO_error(103) - print '(a,/,i5,i5,i5)','resolution a b c:', resolution + !$OMP CRITICAL (write2out) + print '(a,/,i12,i12,i12)','resolution a b c:', resolution print '(a,/,f12.5,f12.5,f12.5)','dimension x y z:', geomdimension - print '(a,i4)','homogenization: ',homog - + print '(a,i5)','homogenization: ',homog + print '(a,L)','spectralPictureMode: ',spectralPictureMode + print '(a)', '******************************************************' + print '(a,a)','Loadcase File Name: ',trim(getLoadcaseName()) + if (bc_followFormerTrajectory(1)) then + call IO_warning(33) ! cannot guess along trajectory for first step of first loadcase + bc_followFormerTrajectory(1) = .false. + endif +! consistency checks and output of loadcase + do loadcase = 1, N_Loadcases + print '(a)', '------------------------------------------------------' + print '(a,i5)', 'Loadcase: ', loadcase + if (.not. bc_followFormerTrajectory(loadcase)) & + print '(a)', 'Drop Guessing Along Trajectory' + if (any(bc_mask(:,:,1,loadcase) .eqv. bc_mask(:,:,2,loadcase)))& ! exclusive or masking only + call IO_error(31,loadcase) + if (any(bc_mask(1:3,1:3,2,loadcase).and.transpose(bc_mask(1:3,1:3,2,loadcase)).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(38,loadcase) + if (bc_velGradApplied(loadcase)) then + do j = 1, 3 + if (any(bc_mask(j,:,1,loadcase) .eqv. .true.) .and.& + any(bc_mask(j,:,1,loadcase) .eqv. .false.)) call IO_error(32,loadcase) ! each line should be either fully or not at all defined + enddo + print '(a,/,3(3(f12.6,x)/))','Velocity Gradient:', merge(math_transpose3x3(bc_deformation(:,:,loadcase)),& + reshape(spread(DAMASK_NaN,1,9),(/3,3/)),& + transpose(bc_mask(:,:,1,loadcase))) + else + print '(a,/,3(3(f12.6,x)/))','Change of Deformation Gradient:', merge(math_transpose3x3(bc_deformation(:,:,loadcase)),& + reshape(spread(DAMASK_NaN,1,9),(/3,3/)),& + transpose(bc_mask(:,:,1,loadcase))) + endif + print '(a,/,3(3(f12.6,x)/))','Stress Boundary Condition/MPa:',merge(math_transpose3x3(bc_stress(:,:,loadcase)),& + reshape(spread(DAMASK_NaN,1,9),(/3,3/)),& + transpose(bc_mask(:,:,2,loadcase)))*1e-6 + if (any(bc_rotation(:,:,loadcase)/=math_I3)) & + print '(a,/,3(3(f12.6,x)/))','Rotation of BCs:',math_transpose3x3(bc_rotation(:,:,loadcase)) + if (bc_timeIncrement(loadcase) < 0.0_pReal) call IO_error(34,loadcase) ! negative time increment + print '(a,f12.6)','Temperature: ',bc_temperature(loadcase) + print '(a,f12.6)','Time: ',bc_timeIncrement(loadcase) + if (bc_steps(loadcase) < 1_pInt) call IO_error(35,loadcase) ! non-positive increment count + print '(a,i5)','Increments: ',bc_steps(loadcase) + if (bc_frequency(loadcase) < 1_pInt) call IO_error(36,loadcase) ! non-positive result frequency + print '(a,i5)','Freq. of Output: ',bc_frequency(loadcase) + enddo + print '(a)', '******************************************************' + !$OMP END CRITICAL (write2out) + allocate (defgrad ( resolution(1),resolution(2),resolution(3),3,3)); defgrad = 0.0_pReal allocate (defgradold ( resolution(1),resolution(2),resolution(3),3,3)); defgradold = 0.0_pReal allocate (coordinates(3,resolution(1),resolution(2),resolution(3))); coordinates = 0.0_pReal @@ -345,6 +396,7 @@ program DAMASK_spectral ! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field call CPFEM_initAll(bc_temperature(1),1_pInt,1_pInt) + ielem = 0_pInt c_current = 0.0_pReal do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) @@ -358,6 +410,12 @@ program DAMASK_spectral c0_reference = c_current * wgt ! linear reference material stiffness c_prev = c0_reference + if (debug_verbosity > 1) then + !$OMP CRITICAL (write2out) + write (6,*) 'First Call to CPFEM_general finished' + !$OMP END CRITICAL (write2out) + endif + do k = 1, resolution(3) ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around) k_s(3) = k-1 if(k > resolution(3)/2+1) k_s(3) = k_s(3)-resolution(3) @@ -408,13 +466,29 @@ program DAMASK_spectral if(ierr == 0_pInt) call IO_error(104,ierr) call dfftw_plan_with_nthreads(DAMASK_NumThreadsInt) endif - - call dfftw_plan_many_dft_r2c(plan_fft(1),3,(/resolution(1),resolution(2),resolution(3)/),9,& + + !call dfftw_timelimit(fftw_timelimit) + select case(IO_lc(fftw_planner_flag)) + case('estimate','fftw_estimate') + fftw_flag = 64 + case('measure','fftw_measure') + fftw_flag = 0 + case('patient','fftw_patient') + fftw_flag= 32 + case('exhaustive','fftw_exhaustive') + fftw_flag = 8 + end select + + call dfftw_plan_many_dft_r2c(fftw_plan(1),3,(/resolution(1),resolution(2),resolution(3)/),9,& workfft,(/resolution(1) +2,resolution(2),resolution(3)/),1,(resolution(1) +2)*resolution(2)*resolution(3),& - workfft,(/resolution(1)/2+1,resolution(2),resolution(3)/),1,(resolution(1)/2+1)*resolution(2)*resolution(3),FFTW_PATIENT) - call dfftw_plan_many_dft_c2r(plan_fft(2),3,(/resolution(1),resolution(2),resolution(3)/),9,& + workfft,(/resolution(1)/2+1,resolution(2),resolution(3)/),1,(resolution(1)/2+1)*resolution(2)*resolution(3),fftw_flag) + call dfftw_plan_many_dft_c2r(fftw_plan(2),3,(/resolution(1),resolution(2),resolution(3)/),9,& workfft,(/resolution(1)/2+1,resolution(2),resolution(3)/),1,(resolution(1)/2+1)*resolution(2)*resolution(3),& - workfft,(/resolution(1) +2,resolution(2),resolution(3)/),1,(resolution(1) +2)*resolution(2)*resolution(3),FFTW_PATIENT) + workfft,(/resolution(1) +2,resolution(2),resolution(3)/),1,(resolution(1) +2)*resolution(2)*resolution(3),fftw_flag) + !$OMP CRITICAL (write2out) + if (debug_verbosity > 1) then + write (6,*) 'FFTW initialized' + endif ! write header of output file open(538,file=trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())& @@ -435,6 +509,7 @@ program DAMASK_spectral write(538), 'eoh' ! end of header write(538) materialpoint_results(:,1,:) ! initial (non-deformed) results +!$OMP END CRITICAL (write2out) ! Initialization done !************************************************************* @@ -443,7 +518,7 @@ program DAMASK_spectral !************************************************************* time0 = time ! loadcase start time - if (followFormerTrajectory(loadcase)) then ! continue to guess along former trajectory where applicable + if (bc_followFormerTrajectory(loadcase)) 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 step @@ -456,7 +531,7 @@ program DAMASK_spectral allocate (s_reduced(size_reduced,size_reduced)); s_reduced = 0.0_pReal timeinc = bc_timeIncrement(loadcase)/bc_steps(loadcase) ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used - fDot = bc_deformation(:,:,loadcase) ! only valid for given fDot. will be overwritten later in case L is given + fDot = bc_deformation(:,:,loadcase) ! only valid for given fDot. will be overwritten later in case L is given !************************************************************* ! loop oper steps defined in input file for current loadcase do step = 1, bc_steps(loadcase) @@ -475,7 +550,7 @@ program DAMASK_spectral endif time = time + timeinc - if (velGradApplied(loadcase)) & ! calculate fDot from given L and current F + if (bc_velGradApplied(loadcase)) & ! calculate fDot from given L and current F fDot = math_mul33x33(bc_deformation(1:3,1:3,loadcase), defgradAim) !winding forward of deformation aim @@ -488,7 +563,7 @@ program DAMASK_spectral ! update local deformation gradient do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1) temp33_Real = defgrad(i,j,k,:,:) - if (velGradApplied(loadcase)) & ! use velocity gradient to calculate new deformation gradient (if not guessing) + if (bc_velGradApplied(loadcase)) & ! use velocity gradient to calculate new deformation gradient (if not guessing) fDot = math_mul33x33(bc_deformation(1:3,1:3,loadcase),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... @@ -577,7 +652,6 @@ program DAMASK_spectral if(size_reduced > 0_pInt) then ! calculate stress BC if applied err_stress = maxval(abs(mask_stress * (pstress_av - bc_stress(1:3,1:3,loadcase)))) ! maximum deviaton (tensor norm not applicable) err_stress_tol = maxval(abs(mask_defgrad * pstress_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent - err_stress_tol = err_stress_tol * err_stress_tolrel ! weighting by relative criterion print '(A,/)', '== Correcting Deformation Gradient to Fullfill BCs =========' print '(2(a,E10.5)/)', 'Error Stress = ',err_stress, ', Tol. = ', err_stress_tol defgradAimCorr = - math_mul3333xx33(s_prev, ((pstress_av - bc_stress(1:3,1:3,loadcase)))) ! residual on given stress components @@ -586,7 +660,7 @@ program DAMASK_spectral print '(a,x,f12.7,/)' , 'Determinant of Deformation Aim: ', math_det3x3(defgradAim) endif print '(A,/)', '== Calculating Equilibrium Using Spectral Method ===========' - call dfftw_execute_dft_r2c(plan_fft(1),workfft,workfft) ! FFT of pstress + call dfftw_execute_dft_r2c(fftw_plan(1),workfft,workfft) ! FFT of pstress p_hat_avg = sqrt(maxval (math_eigenvalues3x3(math_mul33x33(workfft(1,1,1,1:3,1:3),& ! L_2 norm of average stress in fourier space, math_transpose3x3(workfft(1,1,1,1:3,1:3)))))) ! ignore imaginary part as it is always zero for real only input)) @@ -635,7 +709,7 @@ program DAMASK_spectral workfft(1,1,1,:,:) = defgrad_av - math_I3 ! zero frequency (real part) workfft(2,1,1,:,:) = 0.0_pReal ! zero frequency (imaginary part) - call dfftw_execute_dft_c2r(plan_fft(2),workfft,workfft) + call dfftw_execute_dft_c2r(fftw_plan(2),workfft,workfft) defgrad = defgrad + workfft(1:resolution(1),:,:,:,:)*wgt do m = 1,3; do n = 1,3 defgrad_av(m,n) = sum(defgrad(:,:,:,m,n))*wgt @@ -650,20 +724,20 @@ program DAMASK_spectral if (mod(step,bc_frequency(loadcase)) == 0_pInt) & ! at output frequency write(538) materialpoint_results(:,1,:) ! write result to file - if(err_div