! Copyright 2012 Max-Planck-Institut für Eisenforschung GmbH ! ! This file is part of DAMASK, ! 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 ! the Free Software Foundation, either version 3 of the License, or ! (at your option) any later version. ! ! DAMASK is distributed in the hope that it will be useful, ! but WITHOUT ANY WARRANTY; without even the implied warranty of ! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ! GNU General Public License for more details. ! ! You should have received a copy of the GNU General Public License ! along with DAMASK. If not, see . ! !################################################################################################## !* $Id$ !################################################################################################## ! Material subroutine for BVP solution using spectral method ! ! Run 'DAMASK_spectral.exe --help' to get usage hints ! ! written by P. Eisenlohr, ! F. Roters, ! L. Hantcherli, ! W.A. Counts, ! D.D. Tjahjanto, ! C. Kords, ! M. Diehl, ! R. Lebensohn ! ! MPI fuer Eisenforschung, Duesseldorf #include "spectral_quit.f90" program DAMASK_spectral use prec, only: & pInt, & pReal use IO, only: & IO_error,& IO_write_jobBinaryFile use math use FEsolving, only: & restartWrite, & restartInc use homogenization, only: & materialpoint_sizeResults, & materialpoint_results use DAMASK_spectralSovler implicit none !-------------------------------------------------------------------------------------------------- ! loop variables, convergence etc. integer(pInt) :: i, j, k, l, m, n, p, errorID call DAMASK_interface_init write(6,'(a)') '' write(6,'(a)') ' <<<+- DAMASK_spectral init -+>>>' write(6,'(a)') ' $Id$' #include "compilation_info.f90" 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 call IO_open_file(myUnit,trim(loadCaseFile)) rewind(myUnit) do read(myUnit,'(a1024)',END = 100) line if (IO_isBlank(line)) cycle ! skip empty lines positions = IO_stringPos(line,maxNchunksLoadcase) do i = 1_pInt, maxNchunksLoadcase, 1_pInt ! reading compulsory parameters for loadcase select case (IO_lc(IO_stringValue(line,positions,i))) case('l','velocitygrad','velgrad','velocitygradient') N_l = N_l + 1_pInt case('fdot','dotf') N_Fdot = N_Fdot + 1_pInt case('t','time','delta') N_t = N_t + 1_pInt case('n','incs','increments','steps','logincs','logincrements','logsteps') N_n = N_n + 1_pInt end select enddo ! count all identifiers to allocate memory and do sanity check enddo 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(loadCaseFile)) ! error message for incomplete loadcase allocate (bc(N_Loadcases)) !-------------------------------------------------------------------------------------------------- ! reading the load case and assign values to the allocated data structure rewind(myUnit) do read(myUnit,'(a1024)',END = 101) line if (IO_isBlank(line)) cycle ! skip empty lines loadcase = loadcase + 1_pInt positions = IO_stringPos(line,maxNchunksLoadcase) do j = 1_pInt,maxNchunksLoadcase select case (IO_lc(IO_stringValue(line,positions,j))) case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient') ! assign values for the deformation BC matrix bc(loadcase)%velGradApplied = & (IO_lc(IO_stringValue(line,positions,j)) == 'l'.or. & ! in case of given L, set flag to true IO_lc(IO_stringValue(line,positions,j)) == 'velocitygrad'.or.& IO_lc(IO_stringValue(line,positions,j)) == 'velgrad'.or.& IO_lc(IO_stringValue(line,positions,j)) == 'velocitygradient') temp_valueVector = 0.0_pReal temp_maskVector = .false. forall (k = 1_pInt:9_pInt) temp_maskVector(k) = IO_stringValue(line,positions,j+k) /= '*' do k = 1_pInt,9_pInt if (temp_maskVector(k)) temp_valueVector(k) = IO_floatValue(line,positions,j+k) enddo bc(loadcase)%maskDeformation = transpose(reshape(temp_maskVector,[ 3,3])) bc(loadcase)%deformation = math_plain9to33(temp_valueVector) case('p','pk1','piolakirchhoff','stress') temp_valueVector = 0.0_pReal forall (k = 1_pInt:9_pInt) bc(loadcase)%maskStressVector(k) =& IO_stringValue(line,positions,j+k) /= '*' do k = 1_pInt,9_pInt if (bc(loadcase)%maskStressVector(k)) temp_valueVector(k) =& IO_floatValue(line,positions,j+k) ! assign values for the bc(loadcase)%stress matrix enddo bc(loadcase)%maskStress = transpose(reshape(bc(loadcase)%maskStressVector,[ 3,3])) bc(loadcase)%stress = math_plain9to33(temp_valueVector) case('t','time','delta') ! increment time bc(loadcase)%time = IO_floatValue(line,positions,j+1_pInt) case('temp','temperature') ! starting temperature bc(loadcase)%temperature = IO_floatValue(line,positions,j+1_pInt) case('n','incs','increments','steps') ! number of increments bc(loadcase)%incs = IO_intValue(line,positions,j+1_pInt) case('logincs','logincrements','logsteps') ! number of increments (switch to log time scaling) bc(loadcase)%incs = IO_intValue(line,positions,j+1_pInt) bc(loadcase)%logscale = 1_pInt case('f','freq','frequency','outputfreq') ! frequency of result writings bc(loadcase)%outputfrequency = IO_intValue(line,positions,j+1_pInt) case('r','restart','restartwrite') ! frequency of writing restart information bc(loadcase)%restartfrequency = max(0_pInt,IO_intValue(line,positions,j+1_pInt)) case('guessreset','dropguessing') bc(loadcase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory case('euler') ! rotation of loadcase given in euler angles p = 0_pInt ! assuming values given in radians l = 1_pInt ! assuming keyword indicating degree/radians select case (IO_lc(IO_stringValue(line,positions,j+1_pInt))) case('deg','degree') p = 1_pInt ! for conversion from degree to radian case('rad','radian') case default l = 0_pInt ! immediately reading in angles, assuming radians end select forall(k = 1_pInt:3_pInt) temp33_Real(k,1) = & IO_floatValue(line,positions,j+l+k) * real(p,pReal) * inRad bc(loadcase)%rotation = math_EulerToR(temp33_Real(:,1)) case('rotation','rot') ! assign values for the rotation of loadcase matrix temp_valueVector = 0.0_pReal forall (k = 1_pInt:9_pInt) temp_valueVector(k) = IO_floatValue(line,positions,j+k) bc(loadcase)%rotation = math_plain9to33(temp_valueVector) end select enddo; enddo 101 close(myUnit) !-------------------------------------------------------------------------------------------------- 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) call CPFEM_initAll(bc(1)%temperature,1_pInt,1_pInt) !-------------------------------------------------------------------------------------------------- ! get resolution, dimension, homogenization and variables derived from resolution res = mesh_spectral_getResolution() geomdim = mesh_spectral_getDimension() homog = mesh_spectral_getHomogenization() res1_red = res(1)/2_pInt + 1_pInt ! size of complex array in first dimension (c2r, r2c) Npoints = res(1)*res(2)*res(3) wgt = 1.0_pReal/real(Npoints, pReal) !-------------------------------------------------------------------------------------------------- ! output of geometry 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(geometryFile) 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(loadCaseFile) !-------------------------------------------------------------------------------------------------- ! consistency checks and output of load case bc(1)%followFormerTrajectory = .false. ! cannot guess along trajectory for first inc of first loadcase errorID = 0_pInt do loadcase = 1_pInt, N_Loadcases write (loadcase_string, '(i6)' ) loadcase write(6,'(a)') '=============================================================' write(6,'(a,i6)') 'loadcase: ', loadcase 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 write(6,'(a)')'velocity gradient:' else write(6,'(a)')'deformation gradient rate:' endif write (6,'(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)) write (6,'(a,/,3(3(f12.7,1x)/))',advance='no') ' stress / GPa:',& 1e-9_pReal*merge(math_transpose33(bc(loadcase)%stress),& reshape(spread(DAMASK_NaN,1,9),[ 3,3]),transpose(bc(loadcase)%maskStress)) if (any(bc(loadcase)%rotation /= math_I3)) & write (6,'(a,/,3(3(f12.7,1x)/))',advance='no') ' rotation of loadframe:',& math_transpose33(bc(loadcase)%rotation) 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. & reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) & errorID = 838_pInt ! no rotation is allowed by stress BC if (any(abs(math_mul33x33(bc(loadcase)%rotation,math_transpose33(bc(loadcase)%rotation))& -math_I3) > reshape(spread(rotation_tol,1,9),[ 3,3]))& .or. abs(math_det33(bc(loadcase)%rotation)) > 1.0_pReal + rotation_tol)& errorID = 846_pInt ! given rotation matrix contains strain if (bc(loadcase)%time < 0.0_pReal) errorID = 834_pInt ! negative time increment if (bc(loadcase)%incs < 1_pInt) errorID = 835_pInt ! non-positive incs count if (bc(loadcase)%outputfrequency < 1_pInt) errorID = 836_pInt ! non-positive result frequency if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string) enddo !################################################################################################## ! Loop over loadcases defined in the loadcase file !################################################################################################## do loadcase = 1_pInt, N_Loadcases time0 = time ! loadcase start time if (bc(loadcase)%followFormerTrajectory .and. & (restartInc < totalIncsCounter .or. & restartInc > totalIncsCounter+bc(loadcase)%incs) ) then ! continue to guess along former trajectory where applicable guessmode = 1.0_pReal else guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first inc endif !-------------------------------------------------------------------------------------------------- ! arrays for mixed boundary conditions mask_defgrad = merge(ones,zeroes,bc(loadcase)%maskDeformation) mask_stress = merge(ones,zeroes,bc(loadcase)%maskStress) size_reduced = int(count(bc(loadcase)%maskStressVector), pInt) allocate (c_reduced(size_reduced,size_reduced), source =0.0_pReal) allocate (s_reduced(size_reduced,size_reduced), source =0.0_pReal) !################################################################################################## ! loop oper incs defined in input file for current loadcase !################################################################################################## do inc = 1_pInt, bc(loadcase)%incs totalIncsCounter = totalIncsCounter + 1_pInt !-------------------------------------------------------------------------------------------------- ! forwarding time timeinc_old = timeinc if (bc(loadcase)%logscale == 0_pInt) then ! linear scale timeinc = bc(loadcase)%time/bc(loadcase)%incs ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used else if (loadcase == 1_pInt) then ! 1st loadcase of logarithmic scale if (inc == 1_pInt) then ! 1st inc of 1st loadcase of logarithmic scale timeinc = bc(1)%time*(2.0_pReal**real( 1_pInt-bc(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd else ! not-1st inc of 1st loadcase of logarithmic scale timeinc = bc(1)%time*(2.0_pReal**real(inc-1_pInt-bc(1)%incs ,pReal)) endif else ! not-1st loadcase of logarithmic scale timeinc = time0 *( (1.0_pReal + bc(loadcase)%time/time0 )**(real( inc,pReal)/& real(bc(loadcase)%incs ,pReal))& -(1.0_pReal + bc(loadcase)%time/time0 )**(real( (inc-1_pInt),pReal)/& real(bc(loadcase)%incs ,pReal)) ) endif endif time = time + timeinc if(totalIncsCounter >= restartInc) then ! do calculations (otherwise just forwarding) 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 = 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 and coordinates deltaF_aim = math_rotate_backward33(deltaF_aim,bc(loadcase)%rotation) call 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_lastInc = math_rotate_forward3333(C,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 k = k + 1_pInt j = 0_pInt do m = 1_pInt,9_pInt if(bc(loadcase)%maskStressVector(m)) then j = j + 1_pInt 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) temp99_Real = 0.0_pReal ! build full compliance k = 0_pInt do n = 1_pInt,9_pInt if(bc(loadcase)%maskStressVector(n)) then k = k + 1_pInt j = 0_pInt do m = 1_pInt,9_pInt if(bc(loadcase)%maskStressVector(m)) then j = j + 1_pInt temp99_Real(n,m) = s_reduced(k,j) endif; enddo; endif; enddo S_lastInc = (math_Plain99to3333(temp99_Real)) endif !-------------------------------------------------------------------------------------------------- ! report begin of new increment 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 iter = 0_pInt err_div = huge(err_div_tol) ! go into loop converged = solution(mySolver,ForwardFields(solver,deltaF_aim,timeinc/timeinc_old,guessmode)) CPFEM_mode = 1_pInt ! winding forward C = C * wgt write(6,'(a)') '' write(6,'(a)') '==================================================================' if(err_div > err_div_tol .or. err_stress > err_stress_tol) then write(6,'(A,I5.5,A)') 'increment ', totalIncsCounter, ' NOT converged' notConvergedCounter = notConvergedCounter + 1_pInt else convergedCounter = convergedCounter + 1_pInt write(6,'(A,I5.5,A)') 'increment ', totalIncsCounter, ' converged' endif if (mod(inc,bc(loadcase)%outputFrequency) == 0_pInt) then ! at output frequency 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 flush(538) 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?) restartInc=totalIncsCounter restartWrite = .true. 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) call IO_write_jobBinaryFile(777,'C',size(C)) write (777,rec=1) C close(777) endif endif ! end calculation/forwarding enddo ! end looping over incs in current loadcase deallocate(c_reduced) deallocate(s_reduced) enddo ! end looping over loadcases write(6,'(a)') '' write(6,'(a)') '##################################################################' write(6,'(i6.6,a,i6.6,a,f5.1,a)') convergedCounter, ' out of ', & notConvergedCounter + convergedCounter, ' (', & real(convergedCounter, pReal)/& real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, & ' %) increments converged!' close(538) if (notConvergedCounter > 0_pInt) call quit(3_pInt) call quit(0_pInt) end program DAMASK_spectral