diff --git a/code/DAMASK_spectral.f90 b/code/DAMASK_spectral.f90 index a6e51b746..c122fae4b 100644 --- a/code/DAMASK_spectral.f90 +++ b/code/DAMASK_spectral.f90 @@ -1,7 +1,7 @@ -! Copyright 2012 Max-Planck-Institut fuer Eisenforschung GmbH +! Copyright 2012 Max-Planck-Institut für Eisenforschung GmbH ! ! This file is part of DAMASK, -! the Duesseldorf Advanced Material Simulation Kit. +! the Düsseldorf Advanced Material Simulation Kit. ! ! DAMASK is free software: you can redistribute it and/or modify ! it under the terms of the GNU General Public License as published by @@ -33,57 +33,110 @@ ! R. Lebensohn ! ! MPI fuer Eisenforschung, Duesseldorf -!################################################################################################## -! used modules -!################################################################################################## + program DAMASK_spectral use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment) - use DAMASK_interface - use prec, only: pInt, pReal, DAMASK_NaN - use IO - use debug, only: debug_spectral, & - debug_spectralGeneral, & - debug_spectralDivergence, & - debug_spectralRestart, & - debug_spectralFFTW + + use DAMASK_interface, only: & + DAMASK_interface_init, & + getLoadcaseName, & + getSolverWorkingDirectoryName, & + getSolverJobName, & + getModelName, & + inputFileExtension + + use prec, only: & + pInt, & + pReal, & + DAMASK_NaN + + use IO, only: & + IO_isBlank, & + IO_open_file, & + IO_stringPos, & + IO_stringValue, & + IO_floatValue, & + IO_intValue, & + IO_error, & + IO_lc, & + IO_read_jobBinaryFile, & + IO_write_jobBinaryFile + + use debug, only: & + debug_what, & + debug_spectral, & + debug_levelBasic, & + debug_spectralDivergence, & + debug_spectralRestart, & + debug_spectralFFTW + use math - use kdtree2_module - use CPFEM, only: CPFEM_general, CPFEM_initAll - use FEsolving, only: restartWrite, restartInc - use numerics, only: err_div_tol, err_stress_tolrel, rotation_tol, itmax, itmin, & - memory_efficient, update_gamma, divergence_correction, & - DAMASK_NumThreadsInt, & - fftw_planner_flag, fftw_timelimit - use homogenization, only: materialpoint_sizeResults, materialpoint_results + + use CPFEM, only: & + CPFEM_general, & + CPFEM_initAll + + use FEsolving, only: & + restartWrite, & + restartInc + + use numerics, only: & + err_div_tol, & + err_stress_tolrel, & + rotation_tol, & + itmax,& + itmin, & + memory_efficient, & + update_gamma, & + divergence_correction, & + DAMASK_NumThreadsInt, & + fftw_planner_flag, & + fftw_timelimit + + use homogenization, only: & + materialpoint_sizeResults, & + materialpoint_results + !$ use OMP_LIB ! the openMP function library -!################################################################################################## + + !################################################################################################## ! variable declaration !################################################################################################## implicit none !-------------------------------------------------------------------------------------------------- -! variables to read from load case and geom file - real(pReal), dimension(9) :: temp_valueVector ! stores information temporarily from loadcase file - logical, dimension(9) :: temp_maskVector +! variables related to information from load case and geom file + real(pReal), dimension(9) :: & + temp_valueVector !> temporarily from loadcase file when reading in tensors + logical, dimension(9) :: & + temp_maskVector !> temporarily from loadcase file when reading in tensors integer(pInt), parameter :: maxNchunksLoadcase = (1_pInt + 9_pInt)*3_pInt +& ! deformation, rotation, and stress (1_pInt + 1_pInt)*5_pInt +& ! time, (log)incs, temp, restartfrequency, and outputfrequency 1_pInt, & ! dropguessing maxNchunksGeom = 7_pInt, & ! 4 identifiers, 3 values myUnit = 234_pInt integer(pInt), dimension(1_pInt + maxNchunksLoadcase*2_pInt) :: positions ! this is longer than needed for geometry parsing - integer(pInt) :: headerLength,& - N_l = 0_pInt,& - N_t = 0_pInt,& - N_n = 0_pInt,& - N_Fdot = 0_pInt - character(len=1024) :: path, line, keyword - logical :: gotResolution = .false.,& - gotDimension = .false.,& - gotHomogenization = .false. + + integer(pInt) :: & + headerLength, & + N_l = 0_pInt, & + N_t = 0_pInt, & + N_n = 0_pInt, & + N_Fdot = 0_pInt, & + Npoints,& ! number of Fourier points + homog, & ! homogenization scheme used + res1_red ! to store res(1)/2 +1 + + character(len=1024) :: & + line, & + keyword + + logical :: & + gotResolution = .false.,& + gotDimension = .false.,& + gotHomogenization = .false. -!-------------------------------------------------------------------------------------------------- -! variable storing information from load case file type bc_type real(pReal), dimension (3,3) :: deformation = 0.0_pReal, & ! applied velocity gradient or time derivative of deformation gradient stress = 0.0_pReal, & ! stress BC (if applicable) @@ -103,35 +156,45 @@ program DAMASK_spectral type(bc_type), allocatable, dimension(:) :: bc -!-------------------------------------------------------------------------------------------------- -! variables storing information from geom file + real(pReal) :: wgt real(pReal), dimension(3) :: geomdim = 0.0_pReal, virt_dim = 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 - integer(pInt) :: res1_red ! to store res(1)/2 +1 !-------------------------------------------------------------------------------------------------- ! stress, stiffness and compliance average etc. - real(pReal), dimension(3,3) :: pstress, pstress_av, & - defgradAim = math_I3, defgradAimOld = math_I3,& - mask_stress, mask_defgrad, deltaF, & - pstress_av_lab, defgradAim_lab, defgradAim_lab_old ! 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 - s0_reference - real(pReal), dimension(6) :: cstress ! cauchy stress - real(pReal), dimension(6,6) :: dsde, c0_66, s0_66 ! small strain stiffness - real(pReal), dimension(9,9) :: s_prev99, c_prev99 ! compliance and stiffness in matrix notation + real(pReal), dimension(3,3) :: & + P_av, & + F_aim = math_I3, & + F_aim_lastInc = math_I3, & + mask_stress, & + mask_defgrad, & + deltaF_aim, & + F_aim_lab, & + F_aim_lab_lastIter, & + P_av_lab + + real(pReal), dimension(3,3,3,3) :: & + dPdF, & + C_ref = 0.0_pReal, & + C = 0.0_pReal, & + S_lastInc, & + C_lastInc ! stiffness and compliance + + real(pReal), dimension(6) :: sigma ! cauchy stress + real(pReal), dimension(6,6) :: dsde + real(pReal), dimension(9,9) :: temp99_Real ! 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_pInt ! number of stress BCs !-------------------------------------------------------------------------------------------------- ! pointwise data type(C_PTR) :: tensorField ! field in real an fourier space - real(pReal), dimension(:,:,:,:,:), pointer :: tensorField_real ! field in real space (pointer) - complex(pReal), dimension(:,:,:,:,:), pointer :: tensorField_fourier ! field in fourier space (pointer) - real(pReal), dimension(:,:,:,:,:), allocatable :: defgrad, defgradold + real(pReal), dimension(:,:,:,:,:), pointer :: P_real, deltaF_real ! field in real space (pointer) + + complex(pReal), dimension(:,:,:,:,:), pointer :: P_fourier,deltaF_fourier ! field in fourier space (pointer) + + real(pReal), dimension(:,:,:,:,:), allocatable :: F, F_lastInc real(pReal), dimension(:,:,:,:), allocatable :: coordinates real(pReal), dimension(:,:,:), allocatable :: temperature @@ -152,7 +215,7 @@ program DAMASK_spectral complex(pReal), dimension(3,3) :: temp33_Complex 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, & + integer(pInt) :: N_Loadcases, loadcase = 0_pInt, inc, iter, ielem, CPFEM_mode, & ierr, totalIncsCounter = 0_pInt,& notConvergedCounter = 0_pInt, convergedCounter = 0_pInt logical :: errmatinv @@ -185,25 +248,23 @@ program DAMASK_spectral complex(pReal), dimension(:,:,:), pointer :: scalarField_fourier integer(pInt) :: row, column - !################################################################################################## ! reading of information from load case file and geometry file !################################################################################################## !$ call omp_set_num_threads(DAMASK_NumThreadsInt) ! set number of threads for parallel execution set by DAMASK_NUM_THREADS - open (output_unit, encoding='UTF-8') - call DAMASK_interface_init() - - print '(a)', '' - print '(a)', ' <<<+- DAMASK_spectral init -+>>>' - print '(a)', ' $Id$' + open (6, encoding='UTF-8') + call DAMASK_interface_init + write(6,'(a)') '' + write(6,'(a)') ' <<<+- DAMASK_spectral init -+>>>' + write(6,'(a)') ' $Id$' #include "compilation_info.f90" - print '(a,a)', ' Working Directory: ',trim(getSolverWorkingDirectoryName()) - print '(a,a)', ' Solver Job Name: ',trim(getSolverJobName()) - print '(a)', '' + write(6,'(a)') ' Working Directory: ',trim(getSolverWorkingDirectoryName()) + write(6,'(a)') ' Solver Job Name: ',trim(getSolverJobName()) + write(6,'(a)') '' + !-------------------------------------------------------------------------------------------------- ! reading the load case file and allocate data structure containing load cases - path = getLoadcaseName() - call IO_open_file(myUnit,path) + call IO_open_file(myUnit,trim(getLoadcaseName())) rewind(myUnit) do read(myUnit,'(a1024)',END = 100) line @@ -225,13 +286,13 @@ program DAMASK_spectral 100 N_Loadcases = N_n if ((N_l + N_Fdot /= N_n) .or. (N_n /= N_t)) & ! sanity check - call IO_error(error_ID=837_pInt,ext_msg = trim(path)) ! error message for incomplete loadcase + call IO_error(error_ID=837_pInt,ext_msg = trim(getLoadcaseName())) ! error message for incomplete loadcase allocate (bc(N_Loadcases)) !-------------------------------------------------------------------------------------------------- ! reading the load case and assign values to the allocated data structure rewind(myUnit) - loadcase = 0_pInt + do read(myUnit,'(a1024)',END = 101) line if (IO_isBlank(line)) cycle ! skip empty lines @@ -298,7 +359,7 @@ program DAMASK_spectral end select enddo; enddo 101 close(myUnit) - if (sum(bc(1:N_Loadcases)%incs)>9000_pInt) stop !discuss with Philip, stop code trouble. suggesting warning +if (sum(bc(1:N_Loadcases)%incs)>9000_pInt) stop !discuss with Philip, stop code trouble. suggesting warning !-------------------------------------------------------------------------------------------------- ToDo: if temperature at CPFEM is treated properly, move this up immediately after interface init ! initialization of all related DAMASK modules (e.g. mesh.f90 reads in geometry) @@ -307,9 +368,7 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! read header of geom file to get size information. complete geom file is intepretated by mesh.f90 - path = getModelName() - - call IO_open_file(myUnit,trim(path)//InputFileExtension) + call IO_open_file(myUnit,trim(getModelName())//InputFileExtension) rewind(myUnit) read(myUnit,'(a1024)') line positions = IO_stringPos(line,2_pInt) @@ -319,7 +378,6 @@ program DAMASK_spectral else call IO_error(error_ID=842_pInt) endif - rewind(myUnit) do i = 1_pInt, headerLength read(myUnit,'(a1024)') line @@ -373,19 +431,19 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! 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,3(i12 ))','resolution a b c:', res - print '(a,3(f12.5))','dimension x y z:', geomdim - print '(a,i5)','homogenization: ',homog - print '(a)', '#############################################################' - print '(a,a)', 'loadcase file: ',trim(getLoadcaseName()) + write(6,'(a)') '' + write(6,'(a)') '#############################################################' + write(6,'(a)') 'DAMASK spectral:' + write(6,'(a)') 'The spectral method boundary value problem solver for' + write(6,'(a)') 'the Duesseldorf Advanced Material Simulation Kit' + write(6,'(a)') '#############################################################' + write(6,'(a)') 'geometry file: ',trim(getModelName())//InputFileExtension + write(6,'(a)') '=============================================================' + write(6,'(a,3(i12 ))') 'resolution a b c:', res + write(6,'(a,3(f12.5))') 'dimension x y z:', geomdim + write(6,'(a,i5)') 'homogenization: ',homog + write(6,'(a)') '#############################################################' + write(6,'(a)') 'loadcase file: ',trim(getLoadcaseName()) !-------------------------------------------------------------------------------------------------- ! consistency checks and output of load case @@ -394,18 +452,18 @@ program DAMASK_spectral do loadcase = 1_pInt, N_Loadcases write (loadcase_string, '(i6)' ) loadcase - print '(a)', '=============================================================' - print '(a,i6)', 'loadcase: ', loadcase + write(6,'(a)') '=============================================================' + write(6,'(a,i6)') 'loadcase: ', loadcase - if (.not. bc(loadcase)%followFormerTrajectory) print '(a)', 'drop guessing along trajectory' + if (.not. bc(loadcase)%followFormerTrajectory) write(6,'(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.)) errorID = 832_pInt ! each row should be either fully or not at all defined enddo - print '(a)','velocity gradient:' + write(6,'(a)')'velocity gradient:' else - print '(a)','deformation gradient rate:' + write(6,'(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)) @@ -415,11 +473,11 @@ program DAMASK_spectral if (any(bc(loadcase)%rotation /= math_I3)) & write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') ' rotation of loadframe:',& math_transpose33(bc(loadcase)%rotation) - print '(a,f12.6)','temperature:',bc(loadcase)%temperature - print '(a,f12.6)','time: ',bc(loadcase)%time - print '(a,i5)' ,'increments: ',bc(loadcase)%incs - print '(a,i5)','output frequency: ',bc(loadcase)%outputfrequency - print '(a,i5)','restart frequency: ',bc(loadcase)%restartfrequency + write(6,'(a,f12.6)') 'temperature:', bc(loadcase)%temperature + write(6,'(a,f12.6)') 'time: ', bc(loadcase)%time + write(6,'(a,i5)') 'increments: ', bc(loadcase)%incs + write(6,'(a,i5)') 'output frequency: ', bc(loadcase)%outputfrequency + write(6,'(a,i5)') 'restart frequency: ', bc(loadcase)%restartfrequency if (any(bc(loadcase)%maskStress .eqv. bc(loadcase)%maskDeformation)) errorID = 831_pInt ! exclusive or masking only if (any(bc(loadcase)%maskStress .and. transpose(bc(loadcase)%maskStress) .and. & @@ -437,104 +495,25 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! debugging parameters - debugGeneral = iand(debug_spectral,debug_spectralGeneral) > 0_pInt - debugDivergence = iand(debug_spectral,debug_spectralDivergence) > 0_pInt - debugRestart = iand(debug_spectral,debug_spectralRestart) > 0_pInt - debugFFTW = iand(debug_spectral,debug_spectralFFTW) > 0_pInt + debugGeneral = iand(debug_what(debug_spectral),debug_levelBasic) /= 0 + debugDivergence = iand(debug_what(debug_spectral),debug_spectralDivergence) /= 0 + debugRestart = iand(debug_what(debug_spectral),debug_spectralRestart) /= 0 + debugFFTW = iand(debug_what(debug_spectral),debug_spectralFFTW) /= 0 !################################################################################################## ! initialization !################################################################################################## - allocate (defgrad ( res(1), res(2),res(3),3,3), source = 0.0_pReal) - allocate (defgradold ( res(1), res(2),res(3),3,3), source = 0.0_pReal) + allocate (F ( res(1), res(2),res(3),3,3), source = 0.0_pReal) + allocate (F_lastInc ( res(1), res(2),res(3),3,3), source = 0.0_pReal) allocate (xi (3,res1_red,res(2),res(3)), source = 0.0_pReal) allocate (coordinates( res(1), res(2),res(3),3), source = 0.0_pReal) allocate (temperature( res(1), res(2),res(3)), source = bc(1)%temperature) ! start out isothermally 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 * [i,j,k], pReal) - 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=400_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' - call IO_read_jobBinaryFile(777,'convergedSpectralDefgrad',& - trim(getSolverJobName()),size(defgrad)) - read (777,rec=1) defgrad - close (777) - 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 - if (divergence_correction) then - virt_dim = 1.0_pReal - else - virt_dim = geomdim - endif - - 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_pInt, res1_red - k_s(1) = i - 1_pInt - xi(1:3,i,j,k) = real(k_s, pReal)/virt_dim - 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), source = 0.0_pReal) - else ! precalculation of gamma_hat field - allocate (gamma_hat(res1_red ,res(2),res(3),3,3,3,3), source =0.0_pReal) - do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red - ! 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 - ! gamma_hat(i,j,k,1:3,1:3,1:3,1:3) = s0_reference - ! else - if(any([i,j,k] /= 1_pInt)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 - forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) & - xiDyad(l,m) = xi(l, i,j,k)*xi(m, i,j,k) - forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) & - temp33_Real(l,m) = sum(c0_reference(l,m,1:3,1:3)*xiDyad) - temp33_Real = math_inv33(temp33_Real) - forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, p=1_pInt:3_pInt)& - gamma_hat(i,j,k, l,m,n,p) = temp33_Real(l,n)*xiDyad(m,p) - endif - enddo; enddo; enddo - gamma_hat(1,1,1, 1:3,1:3,1:3,1:3) = 0.0_pReal ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 - endif + call c_f_pointer(tensorField, P_real, [ res(1)+2_pInt,res(2),res(3),3,3]) ! place a pointer for a real representation on tensorField + call c_f_pointer(tensorField, deltaF_real, [ res(1)+2_pInt,res(2),res(3),3,3]) ! place a pointer for a real representation on tensorField + call c_f_pointer(tensorField, P_fourier, [ res1_red, res(2),res(3),3,3]) ! place a pointer for a complex representation on tensorField + call c_f_pointer(tensorField, deltaF_fourier, [ res1_red, res(2),res(3),3,3]) ! place a pointer for a complex representation on tensorField !-------------------------------------------------------------------------------------------------- ! general initialization of fftw (see manual on fftw.org for more details) @@ -551,15 +530,15 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! 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 + P_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],& + P_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],& + deltaF_fourier,[ res(3),res(2) ,res1_red],& 1, res(3)*res(2)* res1_red,& - tensorField_real,[ res(3),res(2) ,res(1)+2_pInt],& + deltaF_real,[ res(3),res(2) ,res(1)+2_pInt],& 1, res(3)*res(2)*(res(1)+2_pInt),fftw_planner_flag) !-------------------------------------------------------------------------------------------------- @@ -587,7 +566,78 @@ program DAMASK_spectral scalarField_fourier,scalarField_real,+1,fftw_planner_flag) endif - if (debugGeneral) print '(a)' , 'FFTW initialized' + if (debugGeneral) write(6,'(a)') 'FFTW initialized' + +!-------------------------------------------------------------------------------------------------- +! calculation of discrete angular frequencies, ordered as in FFTW (wrap around) + if (divergence_correction) then + virt_dim = 1.0_pReal + else + virt_dim = geomdim + endif + + 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_pInt, res1_red + k_s(1) = i - 1_pInt + xi(1:3,i,j,k) = real(k_s, pReal)/virt_dim + enddo; enddo; enddo + +!-------------------------------------------------------------------------------------------------- +! get reference material stifness and 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 + F(i,j,k,1:3,1:3) = math_I3 + F_lastInc(i,j,k,1:3,1:3) = math_I3 + coordinates(i,j,k,1:3) = geomdim/real(res * [i,j,k], pReal) - 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,sigma,dsde,P_real(i,j,k,1:3,1:3),dPdF) + C = C + dPdF +enddo; enddo; enddo + C_ref = C * wgt ! linear reference material stiffness + +!-------------------------------------------------------------------------------------------------- +! calculate the gamma operator + if(memory_efficient) then ! allocate just single fourth order tensor + allocate (gamma_hat(1,1,1,3,3,3,3), source = 0.0_pReal) + else ! precalculation of gamma_hat field + allocate (gamma_hat(res1_red ,res(2),res(3),3,3,3,3), source =0.0_pReal) + do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red + if(any([i,j,k] /= 1_pInt)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 + forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) & + xiDyad(l,m) = xi(l, i,j,k)*xi(m, i,j,k) + forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) & + temp33_Real(l,m) = sum(C_ref(l,m,1:3,1:3)*xiDyad) + temp33_Real = math_inv33(temp33_Real) + forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, p=1_pInt:3_pInt)& + gamma_hat(i,j,k, l,m,n,p) = temp33_Real(l,n)*xiDyad(m,p) + endif + enddo; enddo; enddo + gamma_hat(1,1,1, 1:3,1:3,1:3,1:3) = 0.0_pReal ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 + endif + +!-------------------------------------------------------------------------------------------------- +! possible restore deformation gradient from saved state + if (restartInc > 1_pInt) then ! using old values from file + if (debugRestart) write(6,'(a,i6,a)') 'Reading values of increment ',& + restartInc - 1_pInt,' from file' + call IO_read_jobBinaryFile(777,'convergedSpectralDefgrad',& + trim(getSolverJobName()),size(F)) + read (777,rec=1) F + close (777) + F_lastInc = F + F_aim = 0.0_pReal + do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) + F_aim = F_aim + F(i,j,k,1:3,1:3) ! calculating old average deformation + enddo; enddo; enddo + F_aim = F_aim * wgt + F_aim_lastInc = F_aim + endif !-------------------------------------------------------------------------------------------------- ! write header of output file @@ -607,7 +657,7 @@ program DAMASK_spectral 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' + if (debugGeneral) write(6,'(a)') 'Header of result file written out' !################################################################################################## ! Loop over loadcases defined in the loadcase file @@ -658,37 +708,39 @@ program DAMASK_spectral endif time = time + timeinc - 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 + if (bc(loadcase)%velGradApplied) then ! calculate deltaF_aim from given L and current F + deltaF_aim = timeinc * mask_defgrad * math_mul33x33(bc(loadcase)%deformation, F_aim) + else ! deltaF_aim = fDot *timeinc where applicable + deltaF_aim = 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)*timeinc/timeinc_old & - + deltaF - defgradAimOld = temp33_Real + temp33_Real = F_aim + F_aim = F_aim & + + guessmode * mask_stress * (F_aim - F_aim_lastInc)*timeinc/timeinc_old & + + deltaF_aim + F_aim_lastInc = temp33_Real !-------------------------------------------------------------------------------------------------- -! update local deformation gradient - deltaF = math_rotate_backward33(deltaF,bc(loadcase)%rotation) +! update local deformation gradient and coordinates + deltaF_aim = math_rotate_backward33(deltaF_aim,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... + temp33_Real = F(i,j,k,1:3,1:3) + F(i,j,k,1:3,1:3) = F(i,j,k,1:3,1:3) & ! decide if guessing along former trajectory or apply homogeneous addon + + guessmode * (F(i,j,k,1:3,1:3) - F_lastInc(i,j,k,1:3,1:3))& ! guessing... *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 + + (1.0_pReal-guessmode) * deltaF_aim ! if not guessing, use prescribed average deformation where applicable + F_lastInc(i,j,k,1:3,1:3) = temp33_Real enddo; enddo; enddo + call deformed_fft(res,geomdim,math_rotate_backward33(F_aim,bc(loadcase)%rotation),& ! calculate current coordinates + 1.0_pReal,F_lastInc,coordinates) + !-------------------------------------------------------------------------------------------------- ! calculate reduced compliance - if(size_reduced > 0_pInt) then ! calculate compliance in case stress BC is applied - c_prev = math_rotate_forward3333(c_current*wgt,bc(loadcase)%rotation) ! calculate stiffness from former inc - c_prev99 = math_Plain3333to99(c_prev) + C_lastInc = math_rotate_forward3333(C*wgt,bc(loadcase)%rotation) ! calculate stiffness from former inc + temp99_Real = math_Plain3333to99(C_lastInc) k = 0_pInt ! build reduced stiffness do n = 1_pInt,9_pInt if(bc(loadcase)%maskStressVector(n)) then @@ -697,11 +749,11 @@ program DAMASK_spectral do m = 1_pInt,9_pInt if(bc(loadcase)%maskStressVector(m)) then j = j + 1_pInt - c_reduced(k,j) = c_prev99(n,m) + c_reduced(k,j) = temp99_Real(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=400_pInt) - s_prev99 = 0.0_pReal ! build full compliance + temp99_Real = 0.0_pReal ! build full compliance k = 0_pInt do n = 1_pInt,9_pInt if(bc(loadcase)%maskStressVector(n)) then @@ -710,15 +762,15 @@ program DAMASK_spectral do m = 1_pInt,9_pInt if(bc(loadcase)%maskStressVector(m)) then j = j + 1_pInt - s_prev99(n,m) = s_reduced(k,j) + temp99_Real(n,m) = s_reduced(k,j) endif; enddo; endif; enddo - s_prev = (math_Plain99to3333(s_prev99)) + S_lastInc = (math_Plain99to3333(temp99_Real)) endif !-------------------------------------------------------------------------------------------------- ! report begin of new increment - print '(a)', '##################################################################' - print '(A,I5.5,A,es12.5)', 'Increment ', totalIncsCounter, ' Time ',time + write(6,'(a)') '##################################################################' + write(6,'(A,I5.5,A,es12.5)') 'Increment ', totalIncsCounter, ' Time ',time guessmode = 1.0_pReal ! keep guessing along former trajectory during same loadcase CPFEM_mode = 1_pInt ! winding forward @@ -734,40 +786,40 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! report begin of new iteration - print '(a)', '' - print '(a)', '==================================================================' - print '(5(a,i6.6))', 'Loadcase ',loadcase,' Increment ',inc,'/',bc(loadcase)%incs,& + write(6,'(a)') '' + write(6,'(a)') '==================================================================' + write(6,'(5(a,i6.6))') 'Loadcase ',loadcase,' Increment ',inc,'/',bc(loadcase)%incs,& ' @ Iteration ',iter,'/',itmax - write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'deformation gradient aim =',& - math_transpose33(defgradAim) - print '(a)', '' - print '(a)', '... update stress field P(F) .....................................' - defgradAim_lab_old = math_rotate_backward33(defgradAim,bc(loadcase)%rotation) + write(6,'(a,/,3(3(f12.7,1x)/))',advance='no') 'deformation gradient aim =',& + math_transpose33(F_aim) + write(6,'(a)') '' + write(6,'(a)') '... update stress field P(F) .....................................' + F_aim_lab_lastIter = math_rotate_backward33(F_aim,bc(loadcase)%rotation) !-------------------------------------------------------------------------------------------------- ! evaluate constitutive response - call deformed_fft(res,geomdim,defgradAim_lab_old,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 - 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) + coordinates(i,j,k,1:3), F_lastInc(i,j,k,1:3,1:3),F(i,j,k,1:3,1:3), & + temperature(i,j,k),timeinc,ielem,1_pInt,sigma,dsde,& + P_real(i,j,k,1:3,1:3),dPdF) enddo; enddo; enddo - tensorField_real = 0.0_pReal ! needed because of the padding for FFTW - c_current = 0.0_pReal + + + P_real = 0.0_pReal ! needed because of the padding for FFTW + C = 0.0_pReal 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(CPFEM_mode,& ! first element in first iteration retains CPFEM_mode 1, - coordinates(i,j,k,1:3),& - defgradold(i,j,k,1:3,1:3), defgrad(i,j,k,1:3,1:3),& ! others get 2 (saves winding forward effort) - temperature(i,j,k),timeinc,ielem,1_pInt,& - cstress,dsde, pstress,dPdF) + coordinates(i,j,k,1:3),F_lastInc(i,j,k,1:3,1:3), F(i,j,k,1:3,1:3), & ! others get 2 (saves winding forward effort) + temperature(i,j,k),timeinc,ielem,1_pInt,sigma,dsde, & + P_real(i,j,k,1:3,1:3),dPdF) CPFEM_mode = 2_pInt - tensorField_real(i,j,k,1:3,1:3) = pstress - c_current = c_current + dPdF + + C = C + dPdF enddo; enddo; enddo !-------------------------------------------------------------------------------------------------- @@ -776,98 +828,100 @@ program DAMASK_spectral 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 - cmplx(tensorField_real(1:res(1),1:res(2),1:res(3),row,column),0.0_pReal,pReal) + cmplx(P_real(1:res(1),1:res(2),1:res(3),row,column),0.0_pReal,pReal) endif !-------------------------------------------------------------------------------------------------- ! call function to calculate divergence from math (for post processing) to check results if (debugDivergence) & - call divergence_fft(res,geomdim,3_pInt,& - tensorField_real(1:res(1),1:res(2),1:res(3),1:3,1:3),divergence_postProc) !padding + call divergence_fft(res,virt_dim,3_pInt,& + P_real(1:res(1),1:res(2),1:res(3),1:3,1:3),divergence_postProc) !padding !-------------------------------------------------------------------------------------------------- ! doing the FT because it simplifies calculation of average stress in real space also - call fftw_execute_dft_r2c(plan_stress,tensorField_real,tensorField_fourier) + call fftw_execute_dft_r2c(plan_stress,P_real,P_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) + P_av_lab = real(P_fourier(1,1,1,1:3,1:3),pReal)*wgt + P_av = math_rotate_forward33(P_av_lab,bc(loadcase)%rotation) write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'Piola-Kirchhoff stress / MPa =',& - math_transpose33(pstress_av)/1.e6_pReal + math_transpose33(P_av)/1.e6_pReal !-------------------------------------------------------------------------------------------------- ! 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(es11.4,1x))', 'max FT relative error = ',& + write(6,'(a,i1,1x,i1)') 'checking FT results of compontent ', row, column + write(6,'(a,2(es11.4,1x))') '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))/& + P_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))/& + P_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)& + P_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)& + P_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)& + P_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 - err_stress = maxval(abs(mask_stress * (pstress_av - bc(loadcase)%stress))) ! maximum deviaton (tensor norm not applicable) - err_stress_tol = maxval(abs(pstress_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent - print '(a)', '' - print '(a)', '... correcting deformation gradient to fulfill BCs ...............' - print '(a,f6.2,a,es11.4,a)', 'error stress = ', err_stress/err_stress_tol, & + if(size_reduced > 0_pInt) then ! calculate stress BC if applied + err_stress = maxval(abs(mask_stress * (P_av - bc(loadcase)%stress))) ! maximum deviaton (tensor norm not applicable) + err_stress_tol = maxval(abs(P_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent + write(6,'(a)') '' + write(6,'(a)') '... correcting deformation gradient to fulfill BCs ...............' + write(6,'(a,f6.2,a,es11.4,a)') 'error stress = ', err_stress/err_stress_tol, & ' (',err_stress,' Pa)' - defgradAim = defgradAim - math_mul3333xx33(s_prev, ((pstress_av - bc(loadcase)%stress))) ! residual on given stress components - print '(a,1x,es11.4)' ,'determinant of new deformation = ',math_det33(defgradAim) + F_aim = F_aim - math_mul3333xx33(S_lastInc, ((P_av - bc(loadcase)%stress))) ! residual on given stress components + write(6,'(a,1x,es11.4)')'determinant of new deformation = ',math_det33(F_aim) else 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 + F_aim_lab = math_rotate_backward33(F_aim,bc(loadcase)%rotation) ! boundary conditions from load frame into lab (Fourier) frame !-------------------------------------------------------------------------------------------------- ! actual spectral method - print '(a)', '' - print '(a)', '... calculating equilibrium with spectral method .................' + write(6,'(a)') '' + write(6,'(a)') '... calculating equilibrium with spectral method .................' !-------------------------------------------------------------------------------------------------- ! calculating RMS divergence criterion in Fourier space - pstress_av_L2 = sqrt(maxval (math_eigenvalues33(math_mul33x33(pstress_av_lab,& ! L_2 norm of average stress - math_transpose33(pstress_av_lab))))) + pstress_av_L2 = sqrt(maxval (math_eigenvalues33(math_mul33x33(P_av_lab,& ! L_2 norm of average stress + math_transpose33(P_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_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_fourier(i,j,k,1:3,1:3),& - xi(1:3,i,j,k))*two_pi_img)**2.0_pReal)) + + 2.0_pReal*(sum (real(math_mul33x3_complex(P_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))*TWOPIIMG)**2.0_pReal)& ! --> sum squared L_2 norm of vector + +sum(aimag(math_mul33x3_complex(P_fourier(i,j,k,1:3,1:3),& + xi(1:3,i,j,k))*TWOPIIMG)**2.0_pReal)) enddo 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_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_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_fourier(res1_red,j,k,1:3,1:3),& - xi(1:3,res1_red,j,k))*two_pi_img)**2.0_pReal) + + sum(real(math_mul33x3_complex(P_fourier(1 ,j,k,1:3,1:3),& + xi(1:3,1 ,j,k))*TWOPIIMG)**2.0_pReal)& + + sum(aimag(math_mul33x3_complex(P_fourier(1 ,j,k,1:3,1:3),& + xi(1:3,1 ,j,k))*TWOPIIMG)**2.0_pReal)& + + sum(real(math_mul33x3_complex(P_fourier(res1_red,j,k,1:3,1:3),& + xi(1:3,res1_red,j,k))*TWOPIIMG)**2.0_pReal)& + + sum(aimag(math_mul33x3_complex(P_fourier(res1_red,j,k,1:3,1:3),& + xi(1:3,res1_red,j,k))*TWOPIIMG)**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/pstress_av_L2*sqrt(wgt) >err_div& .and.iter >2_pInt& .and.err_stress < err_stress_tol) then - print*, 'Increasing divergence, stopping iterations' + write(6,'(a)') 'Increasing divergence, stopping iterations' iter = itmax endif err_div = err_div_RMS/pstress_av_L2*sqrt(wgt) ! criterion to stop iterations @@ -877,8 +931,8 @@ program DAMASK_spectral 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_fourier(i,j,k,1:3,1:3),& - xi(1:3,i,j,k))*two_pi_img + temp3_Complex = math_mul33x3_complex(P_fourier(i,j,k,1:3,1:3),& + xi(1:3,i,j,k))*TWOPIIMG err_div_max = max(err_div_max,sqrt(sum(abs(temp3_Complex)**2.0_pReal))) divergence_fourier(i,j,k,1:3) = temp3_Complex ! need divergence NOT squared enddo; enddo; enddo @@ -897,13 +951,13 @@ program DAMASK_spectral err_real_div_RMS = sqrt(wgt*err_real_div_RMS) ! RMS in real space err_div_max = err_div_max*sqrt(wgt) - print '(a,es11.4)', 'error divergence FT RMS = ',err_div_RMS - print '(a,es11.4)', 'error divergence FT max = ',err_div_max - print '(a,es11.4)', 'error divergence Real RMS = ',err_real_div_RMS - print '(a,es11.4)', 'error divergence Real max = ',err_real_div_max - print '(a,es11.4)', 'max deviat. from postProc = ',max_div_error + write(6,'(a,es11.4)') 'error divergence FT RMS = ',err_div_RMS + write(6,'(a,es11.4)') 'error divergence FT max = ',err_div_max + write(6,'(a,es11.4)') 'error divergence Real RMS = ',err_real_div_RMS + write(6,'(a,es11.4)') 'error divergence Real max = ',err_real_div_max + write(6,'(a,es11.4)') 'max deviat. from postProc = ',max_div_error endif - print '(a,f6.2,a,es11.4,a)','error divergence = ', err_div/err_div_tol,& + write(6,'(a,f6.2,a,es11.4,a)') 'error divergence = ', err_div/err_div_tol,& ' (',err_div_RMS,' N/m³)' !-------------------------------------------------------------------------------------------------- @@ -911,24 +965,18 @@ program DAMASK_spectral 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(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 - ! forall( m = 1_pInt:3_pInt, n = 1_pInt:3_pInt)& - ! temp33_Complex(m,n) = sum(s0_reference(m,n, 1:3,1:3)* tensorField_fourier(i,j,k,1:3,1:3)) - ! else if(any([i,j,k] /= 1_pInt)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) & xiDyad(l,m) = xi(l, i,j,k)*xi(m, i,j,k) forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) & - temp33_Real(l,m) = sum(c0_reference(l,m,1:3,1:3)*xiDyad) + temp33_Real(l,m) = sum(C_ref(l,m,1:3,1:3)*xiDyad) temp33_Real = math_inv33(temp33_Real) forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, p=1_pInt:3_pInt)& gamma_hat(1,1,1, l,m,n,p) = temp33_Real(l,n)*xiDyad(m,p) forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) & temp33_Complex(l,m) = sum(gamma_hat(1,1,1, l,m, 1:3,1:3) *& - tensorField_fourier(i,j,k,1:3,1:3)) - tensorField_fourier(i,j,k,1:3,1:3) = temp33_Complex + P_fourier(i,j,k,1:3,1:3)) + deltaF_fourier(i,j,k,1:3,1:3) = temp33_Complex endif enddo; enddo; enddo @@ -937,22 +985,21 @@ program DAMASK_spectral do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt,res1_red forall( m = 1_pInt:3_pInt, n = 1_pInt:3_pInt) & 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)) - tensorField_fourier(i,j,k, 1:3,1:3) = temp33_Complex + P_fourier(i,j,k,1:3,1:3)) + deltaF_fourier(i,j,k, 1:3,1:3) = temp33_Complex enddo; enddo; enddo endif - - tensorField_fourier(1,1,1,1:3,1:3) = cmplx((defgradAim_lab_old - defgradAim_lab) & ! assign (negative) average deformation gradient change to zero frequency (real part) + deltaF_fourier(1,1,1,1:3,1:3) = cmplx((F_aim_lab_lastIter - F_aim_lab) & ! assign (negative) average deformation gradient change to zero frequency (real part) * real(Npoints,pReal),0.0_pReal,pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 !-------------------------------------------------------------------------------------------------- ! 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_fourier(i,j,k) = tensorField_fourier(i,j,k,row,column) + scalarField_fourier(i,j,k) = deltaF_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 + do i = 0_pInt, res(1)/2_pInt-2_pInt ! unpack fft data for conj complex symmetric part m = 1_pInt do k = 1_pInt, res(3) n = 1_pInt @@ -967,16 +1014,16 @@ program DAMASK_spectral endif !-------------------------------------------------------------------------------------------------- ! doing the inverse FT - call fftw_execute_dft_c2r(plan_correction,tensorField_fourier,tensorField_real) ! back transform of fluct deformation gradient + call fftw_execute_dft_c2r(plan_correction,deltaF_fourier,deltaF_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 + write(6,'(a,i1,1x,i1)') 'checking iFT results of compontent ', row, column call fftw_execute_dft(plan_scalarField_back,scalarField_fourier,scalarField_real) - print '(a,es11.4)', 'max iFT relative error = ',& + write(6,'(a,es11.4)') 'max iFT relative error = ',& 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))/& + deltaF_real(1:res(1),1:res(2),1:res(3),row,column))/& real(scalarField_real(1:res(1),1:res(2),1:res(3)))) endif @@ -988,23 +1035,23 @@ program DAMASK_spectral temp33_Real = 0.0_pReal do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) maxCorrectionSym = max(maxCorrectionSym,& - maxval(math_symmetric33(tensorField_real(i,j,k,1:3,1:3)))) + maxval(math_symmetric33(deltaF_real(i,j,k,1:3,1:3)))) maxCorrectionSkew = max(maxCorrectionSkew,& - maxval(math_skew33(tensorField_real(i,j,k,1:3,1:3)))) - temp33_Real = temp33_Real + tensorField_real(i,j,k,1:3,1:3) + maxval(math_skew33(deltaF_real(i,j,k,1:3,1:3)))) + temp33_Real = temp33_Real + deltaF_real(i,j,k,1:3,1:3) enddo; enddo; enddo - print '(a,1x,es11.4)' , 'max symmetrix correction of deformation =',& + write(6,'(a,1x,es11.4)') 'max symmetrix correction of deformation =',& maxCorrectionSym*wgt - print '(a,1x,es11.4)' , 'max skew correction of deformation =',& + write(6,'(a,1x,es11.4)') 'max skew correction of deformation =',& maxCorrectionSkew*wgt - print '(a,1x,es11.4)' , 'max sym/skew of avg correction = ',& + write(6,'(a,1x,es11.4)') 'max sym/skew of avg correction = ',& maxval(math_symmetric33(temp33_real))/& maxval(math_skew33(temp33_real)) endif !-------------------------------------------------------------------------------------------------- ! 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 + F = F - deltaF_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 !-------------------------------------------------------------------------------------------------- ! calculate bounds of det(F) and report @@ -1012,53 +1059,46 @@ program DAMASK_spectral defgradDetMax = -huge(1.0_pReal) defgradDetMin = +huge(1.0_pReal) do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) - defgradDet = math_det33(defgrad(i,j,k,1:3,1:3)) + defgradDet = math_det33(F(i,j,k,1:3,1:3)) defgradDetMax = max(defgradDetMax,defgradDet) defgradDetMin = min(defgradDetMin,defgradDet) enddo; enddo; enddo - print '(a,1x,es11.4)' , 'max determinant of deformation =', defgradDetMax - print '(a,1x,es11.4)' , 'min determinant of deformation =', defgradDetMin + write(6,'(a,1x,es11.4)') 'max determinant of deformation =', defgradDetMax + write(6,'(a,1x,es11.4)') 'min determinant of deformation =', defgradDetMin endif enddo ! end looping when convergency is achieved - print '(a)', '' - print '(a)', '==================================================================' + write(6,'(a)') '' + write(6,'(a)') '==================================================================' if(err_div > err_div_tol .or. err_stress > err_stress_tol) then - print '(A,I5.5,A)', 'increment ', totalIncsCounter, ' NOT converged' + write(6,'(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' + write(6,'(A,I5.5,A)') 'increment ', totalIncsCounter, ' converged' endif if (mod(inc,bc(loadcase)%outputFrequency) == 0_pInt) then ! at output frequency - print '(a)', '' - print '(a)', '... writing results to file ......................................' + write(6,'(a)') '' + write(6,'(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,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' - call IO_write_jobBinaryFile(777,'convergedSpectralDefgrad',size(defgrad)) ! writing deformation gradient field to file - write (777,rec=1) defgrad + write(6,'(a)') 'writing converged results for restart' + call IO_write_jobBinaryFile(777,'convergedSpectralDefgrad',size(F)) ! writing deformation gradient field to file + write (777,rec=1) F close (777) 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=400_pInt) - ! print*, (c0_reference - math_Plain99to3333(c0_99))/c0_reference -! pause + write(6,'(a)') 'update C_ref ' + C_ref = C*wgt endif endif ! end calculation/forwarding @@ -1066,9 +1106,9 @@ program DAMASK_spectral deallocate(c_reduced) deallocate(s_reduced) enddo ! end looping over loadcases - print '(a)', '' - print '(a)', '##################################################################' - print '(i6.6,a,i6.6,a)', notConvergedCounter, ' out of ', & + write(6,'(a)') '' + write(6,'(a)') '##################################################################' + write(6,'(i6.6,a,i6.6,a)') notConvergedCounter, ' out of ', & notConvergedCounter + convergedCounter, ' increments did not converge!' close(538) call fftw_destroy_plan(plan_stress); call fftw_destroy_plan(plan_correction) @@ -1085,14 +1125,15 @@ end program DAMASK_spectral ! !******************************************************************** subroutine quit(stop_id) - use prec, only: pInt + use prec, only: & + pInt + implicit none - integer(pInt), intent(in) :: stop_id - if (stop_id == 0_pInt) stop 0 ! normal termination + if (stop_id == 0_pInt) stop 0 ! normal termination if (stop_id <= 9000_pInt) then ! trigger regridding - print*, stop_id + write(6,'(i4)') stop_id stop 1 endif stop 'abnormal termination of DAMASK_spectral' diff --git a/code/DAMASK_spectral_interface.f90 b/code/DAMASK_spectral_interface.f90 index a1d34f012..9979c7bed 100644 --- a/code/DAMASK_spectral_interface.f90 +++ b/code/DAMASK_spectral_interface.f90 @@ -70,41 +70,41 @@ subroutine DAMASK_interface_init enddo if(index(commandLine,' -h ',.true.) > 0 .or. index(commandLine,' --help ',.true.) > 0) then ! search for ' -h ' or '--help' - write(6,*) '$Id$' + write(6,'(a)') '$Id$' #include "compilation_info.f90" - 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)', 'Valid command line switches:' - print '(a)', ' --geom (-g, --geometry)' - print '(a)', ' --load (-l, --loadcase)' - print '(a)', ' --restart (-r)' - print '(a)', ' --help (-h)' - print '(a)', ' ' - print '(a)', 'Mandatory Arguments:' - print '(a)', ' --load PathToLoadFile/NameOfLoadFile.load' - print '(a)', ' "PathToGeomFile" will be the working directory.' - print '(a)', ' Make sure the file "material.config" exists in the working' - print '(a)', ' directory' - print '(a)', ' For further configuration place "numerics.config"' - print '(a)', ' and "numerics.config" in that directory.' - print '(a)', ' ' - print '(a)', ' --geom PathToGeomFile/NameOfGeom.geom' - print '(a)', ' ' - print '(a)', 'Optional Argument:' - print '(a)', ' --restart XX' - print '(a)', ' Reads in total increment No. XX-1 and continous to' - print '(a)', ' calculate total increment No. XX.' - print '(a)', ' Attention: Overwrites existing results file ' - print '(a)', ' "NameOfGeom_NameOfLoadFile_spectralOut".' - print '(a)', ' Works only if the restart information for total increment' - print '(a)', ' No. XX-1 is available in the working directory.' - print '(a)', 'Help:' - print '(a)', ' --help' - print '(a)', ' Prints this message and exits' - print '(a)', ' ' + write(6,'(a)') '#############################################################' + write(6,'(a)') 'DAMASK spectral:' + write(6,'(a)') 'The spectral method boundary value problem solver for' + write(6,'(a)') 'the Duesseldorf Advanced Material Simulation Kit' + write(6,'(a)') '#############################################################' + write(6,'(a)') 'Valid command line switches:' + write(6,'(a)') ' --geom (-g, --geometry)' + write(6,'(a)') ' --load (-l, --loadcase)' + write(6,'(a)') ' --restart (-r)' + write(6,'(a)') ' --help (-h)' + write(6,'(a)') ' ' + write(6,'(a)') 'Mandatory Arguments:' + write(6,'(a)') ' --load PathToLoadFile/NameOfLoadFile.load' + write(6,'(a)') ' "PathToGeomFile" will be the working directory.' + write(6,'(a)') ' Make sure the file "material.config" exists in the working' + write(6,'(a)') ' directory' + write(6,'(a)') ' For further configuration place "numerics.config"' + write(6,'(a)') ' and "numerics.config" in that directory.' + write(6,'(a)') ' ' + write(6,'(a)') ' --geom PathToGeomFile/NameOfGeom.geom' + write(6,'(a)') ' ' + write(6,'(a)') 'Optional Argument:' + write(6,'(a)') ' --restart XX' + write(6,'(a)') ' Reads in total increment No. XX-1 and continous to' + write(6,'(a)') ' calculate total increment No. XX.' + write(6,'(a)') ' Attention: Overwrites existing results file ' + write(6,'(a)') ' "NameOfGeom_NameOfLoadFile_spectralOut".' + write(6,'(a)') ' Works only if the restart information for total increment' + write(6,'(a)') ' No. XX-1 is available in the working directory.' + write(6,'(a)') 'Help:' + write(6,'(a)') ' --help' + write(6,'(a)') ' Prints this message and exits' + write(6,'(a)') ' ' call quit(0_pInt) endif if (.not.(command_argument_count()==4 .or. command_argument_count()==6)) & ! check for correct number of given arguments (no --help) @@ -117,7 +117,7 @@ subroutine DAMASK_interface_init start = index(commandLine,'--geometry',.true.) + 11 endif if(start==3_pInt) then ! Could not find valid keyword (position 0 +3). Functions from IO.f90 are not available - print '(a)', 'No Geometry specified' + write(6,'(a)') 'No Geometry specified' call quit(9999) endif length = index(commandLine(start:len(commandLine)),' ',.false.) @@ -139,7 +139,7 @@ subroutine DAMASK_interface_init start = index(commandLine,'--loadcase',.true.) + 11 endif if(start==3_pInt) then ! Could not find valid keyword (position 0 +3). Functions from IO.f90 are not available - print '(a)', 'No Loadcase specified' + write(6,'(a)') 'No Loadcase specified' call quit(9999) endif length = index(commandLine(start:len(commandLine)),' ',.false.) diff --git a/code/IO.f90 b/code/IO.f90 index 20e2591fe..32d87d681 100644 --- a/code/IO.f90 +++ b/code/IO.f90 @@ -548,6 +548,7 @@ integer(pInt) function IO_countSections(myFile,part) character(len=1024) :: line + line = '' IO_countSections = 0_pInt rewind(myFile) @@ -586,11 +587,11 @@ function IO_countTagInPart(myFile,part,myTag,Nsections) integer(pInt) :: section character(len=1024) :: line, & tag - - rewind(myFile) + line = '' counter = 0_pInt section = 0_pInt - + + rewind(myFile) do while (IO_getTag(line,'<','>') /= part) ! search for part read(myFile,'(a1024)',END=100) line enddo @@ -636,8 +637,9 @@ function IO_spotTagInPart(myFile,part,myTag,Nsections) IO_spotTagInPart = .false. ! assume to nowhere spot tag section = 0_pInt - rewind(myFile) + line ='' + rewind(myFile) do while (IO_getTag(line,'<','>') /= part) ! search for part read(myFile,'(a1024)',END=100) line enddo @@ -947,6 +949,7 @@ integer(pInt) function IO_countDataLines(myUnit) tmp IO_countDataLines = 0_pInt + do read(myUnit,'(A300)',end=100) line myPos = IO_stringPos(line,maxNchunks)