!* $Id$ !*************************************** !* Module: CRYSTALLITE * !*************************************** !* contains: * !* - _init * !* - materialpoint_stressAndItsTangent * !* - _partitionDeformation * !* - _updateState * !* - _stressAndItsTangent * !* - _postResults * !*************************************** MODULE crystallite use prec, only: pReal, pInt implicit none ! ! **************************************************************** ! *** General variables for the crystallite calculation *** ! **************************************************************** integer(pInt) crystallite_maxSizePostResults integer(pInt), dimension(:), allocatable :: crystallite_sizePostResults integer(pInt), dimension(:,:), allocatable :: crystallite_sizePostResult character(len=64), dimension(:,:), allocatable :: crystallite_output ! name of each post result output real(pReal), dimension (:,:,:), allocatable :: & crystallite_dt, & ! requested time increment of each grain crystallite_subdt, & ! substepped time increment of each grain crystallite_subFrac, & ! already calculated fraction of increment crystallite_subStep, & ! size of next integration step crystallite_Temperature, & ! Temp of each grain crystallite_partionedTemperature0, & ! Temp of each grain at start of homog inc crystallite_subTemperature0 ! Temp of each grain at start of crystallite inc real(pReal), dimension (:,:,:,:), allocatable :: & crystallite_Tstar_v, & ! current 2nd Piola-Kirchhoff stress vector (end of converged time step) crystallite_Tstar0_v, & ! 2nd Piola-Kirchhoff stress vector at start of FE inc crystallite_partionedTstar0_v, & ! 2nd Piola-Kirchhoff stress vector at start of homog inc crystallite_subTstar0_v, & ! 2nd Piola-Kirchhoff stress vector at start of crystallite inc crystallite_eulerangles ! euler angles phi1 Phi phi2 real(pReal), dimension (:,:,:,:,:), allocatable :: & crystallite_Fe, & ! current "elastic" def grad (end of converged time step) crystallite_Fp, & ! current plastic def grad (end of converged time step) crystallite_invFp, & ! inverse of current plastic def grad (end of converged time step) crystallite_Fp0, & ! plastic def grad at start of FE inc crystallite_partionedFp0,& ! plastic def grad at start of homog inc crystallite_subFp0,& ! plastic def grad at start of crystallite inc crystallite_F0, & ! def grad at start of FE inc crystallite_partionedF, & ! def grad to be reached at end of homog inc crystallite_partionedF0, & ! def grad at start of homog inc crystallite_subF, & ! def grad to be reached at end of crystallite inc crystallite_subF0, & ! def grad at start of crystallite inc crystallite_Lp, & ! current plastic velocitiy grad (end of converged time step) crystallite_Lp0, & ! plastic velocitiy grad at start of FE inc crystallite_partionedLp0,& ! plastic velocity grad at start of homog inc crystallite_subLp0,& ! plastic velocity grad at start of crystallite inc crystallite_P, & ! 1st Piola-Kirchhoff stress per grain crystallite_R, & ! crystal orientation (rotation matrix current -> lattice conf) crystallite_misorientation ! misorientation between two neighboring ips (only calculated for single grain IPs) real(pReal), dimension (:,:,:,:,:,:,:), allocatable :: & crystallite_dPdF, & ! individual dPdF per grain crystallite_fallbackdPdF ! dPdF fallback for non-converged grains (elastic prediction) real(pReal) & crystallite_statedamper ! damping for state update logical, dimension (:,:,:), allocatable :: & crystallite_localConstitution, & ! indicates this grain to have purely local constitutive law crystallite_requested, & ! flag to request crystallite calculation crystallite_todo, & ! flag to indicate ongoing calculation crystallite_converged, & ! convergence flag crystallite_stateConverged, & ! flag indicating convergence of state crystallite_temperatureConverged ! flag indicating convergence of temperature CONTAINS !******************************************************************** ! allocate and initialize per grain variables !******************************************************************** subroutine crystallite_init(Temperature) !*** variables and functions from other modules ***! use prec, only: pInt, & pReal use debug, only: debug_info, & debug_reset use math, only: math_I3, & math_EulerToR use FEsolving, only: FEsolving_execElem, & FEsolving_execIP use mesh, only: mesh_element, & mesh_NcpElems, & mesh_maxNips, & mesh_maxNipNeighbors use IO use material implicit none integer(pInt), parameter :: file = 200 !*** input variables ***! real(pReal) Temperature !*** output variables ***! !*** local variables ***! integer(pInt), parameter :: maxNchunks = 2 integer(pInt), dimension(1+2*maxNchunks) :: positions integer(pInt) g, & ! grain number i, & ! integration point number e, & ! element number gMax, & ! maximum number of grains iMax, & ! maximum number of integration points eMax, & ! maximum number of elements nMax, & ! maximum number of ip neighbors myNgrains, & ! number of grains in current IP myCrystallite ! crystallite of current elem integer(pInt) section, j,p, output, mySize character(len=64) tag character(len=1024) line gMax = homogenization_maxNgrains iMax = mesh_maxNips eMax = mesh_NcpElems nMax = mesh_maxNipNeighbors allocate(crystallite_Temperature(gMax,iMax,eMax)); crystallite_Temperature = Temperature allocate(crystallite_P(3,3,gMax,iMax,eMax)); crystallite_P = 0.0_pReal allocate(crystallite_Fe(3,3,gMax,iMax,eMax)); crystallite_Fe = 0.0_pReal allocate(crystallite_Fp(3,3,gMax,iMax,eMax)); crystallite_Fp = 0.0_pReal allocate(crystallite_invFp(3,3,gMax,iMax,eMax)); crystallite_invFp = 0.0_pReal allocate(crystallite_Lp(3,3,gMax,iMax,eMax)); crystallite_Lp = 0.0_pReal allocate(crystallite_Tstar_v(6,gMax,iMax,eMax)); crystallite_Tstar_v = 0.0_pReal allocate(crystallite_F0(3,3,gMax,iMax,eMax)); crystallite_F0 = 0.0_pReal allocate(crystallite_Fp0(3,3,gMax,iMax,eMax)); crystallite_Fp0 = 0.0_pReal allocate(crystallite_Lp0(3,3,gMax,iMax,eMax)); crystallite_Lp0 = 0.0_pReal allocate(crystallite_Tstar0_v(6,gMax,iMax,eMax)); crystallite_Tstar0_v = 0.0_pReal allocate(crystallite_partionedTemperature0(gMax,iMax,eMax)); crystallite_partionedTemperature0 = 0.0_pReal allocate(crystallite_partionedF(3,3,gMax,iMax,eMax)); crystallite_partionedF = 0.0_pReal allocate(crystallite_partionedF0(3,3,gMax,iMax,eMax)); crystallite_partionedF0 = 0.0_pReal allocate(crystallite_partionedFp0(3,3,gMax,iMax,eMax)); crystallite_partionedFp0 = 0.0_pReal allocate(crystallite_partionedLp0(3,3,gMax,iMax,eMax)); crystallite_partionedLp0 = 0.0_pReal allocate(crystallite_partionedTstar0_v(6,gMax,iMax,eMax)); crystallite_partionedTstar0_v = 0.0_pReal allocate(crystallite_subTemperature0(gMax,iMax,eMax)); crystallite_subTemperature0 = 0.0_pReal allocate(crystallite_subF(3,3,gMax,iMax,eMax)); crystallite_subF = 0.0_pReal allocate(crystallite_subF0(3,3,gMax,iMax,eMax)); crystallite_subF0 = 0.0_pReal allocate(crystallite_subFp0(3,3,gMax,iMax,eMax)); crystallite_subFp0 = 0.0_pReal allocate(crystallite_subLp0(3,3,gMax,iMax,eMax)); crystallite_subLp0 = 0.0_pReal allocate(crystallite_R(3,3,gMax,iMax,eMax)); crystallite_R = 0.0_pReal allocate(crystallite_eulerangles(3,gMax,iMax,eMax)); crystallite_eulerangles = 0.0_pReal allocate(crystallite_misorientation(4,nMax,gMax,iMax,eMax)); crystallite_misorientation = 0.0_pReal allocate(crystallite_subTstar0_v(6,gMax,iMax,eMax)); crystallite_subTstar0_v = 0.0_pReal allocate(crystallite_dPdF(3,3,3,3,gMax,iMax,eMax)); crystallite_dPdF = 0.0_pReal allocate(crystallite_fallbackdPdF(3,3,3,3,gMax,iMax,eMax)); crystallite_fallbackdPdF = 0.0_pReal allocate(crystallite_dt(gMax,iMax,eMax)); crystallite_dt = 0.0_pReal allocate(crystallite_subdt(gMax,iMax,eMax)); crystallite_subdt = 0.0_pReal allocate(crystallite_subFrac(gMax,iMax,eMax)); crystallite_subFrac = 0.0_pReal allocate(crystallite_subStep(gMax,iMax,eMax)); crystallite_subStep = 0.0_pReal allocate(crystallite_localConstitution(gMax,iMax,eMax)); crystallite_localConstitution = .true. allocate(crystallite_requested(gMax,iMax,eMax)); crystallite_requested = .false. allocate(crystallite_converged(gMax,iMax,eMax)); crystallite_converged = .true. allocate(crystallite_stateConverged(gMax,iMax,eMax)); crystallite_stateConverged = .false. allocate(crystallite_temperatureConverged(gMax,iMax,eMax)); crystallite_temperatureConverged = .false. allocate(crystallite_todo(gMax,iMax,eMax)); crystallite_todo = .true. allocate(crystallite_output(maxval(crystallite_Noutput), & material_Ncrystallite)) ; crystallite_output = '' allocate(crystallite_sizePostResults(material_Ncrystallite)) ; crystallite_sizePostResults = 0_pInt allocate(crystallite_sizePostResult(maxval(crystallite_Noutput), & material_Ncrystallite)) ; crystallite_sizePostResult = 0_pInt if(.not. IO_open_file(file,material_configFile)) call IO_error (100) ! corrupt config file line = '' section = 0 do while (IO_lc(IO_getTag(line,'<','>')) /= material_partCrystallite) ! wind forward to read(file,'(a1024)',END=100) line enddo do ! read thru sections of phase part read(file,'(a1024)',END=100) line if (IO_isBlank(line)) cycle ! skip empty lines if (IO_getTag(line,'<','>') /= '') exit ! stop at next part if (IO_getTag(line,'[',']') /= '') then ! next section section = section + 1 output = 0 ! reset output counter endif if (section > 0) then positions = IO_stringPos(line,maxNchunks) tag = IO_lc(IO_stringValue(line,positions,1)) ! extract key select case(tag) case ('(output)') output = output + 1 crystallite_output(output,section) = IO_lc(IO_stringValue(line,positions,2)) end select endif enddo 100 close(file) do i = 1,material_Ncrystallite ! sanity checks enddo do i = 1,material_Ncrystallite do j = 1,crystallite_Noutput(i) select case(crystallite_output(j,i)) case('phase') mySize = 1 case('volume') mySize = 1 case('orientation') mySize = 3 case('defgrad') mySize = 9 case default mySize = 0 end select if (mySize > 0_pInt) then ! any meaningful output found crystallite_sizePostResult(j,i) = mySize crystallite_sizePostResults(i) = crystallite_sizePostResults(i) + mySize endif enddo enddo crystallite_maxSizePostResults = maxval(crystallite_sizePostResults) ! write description file for crystallite output if(.not. IO_open_jobFile(file,'outputCrystallite')) call IO_error (50) ! problems in writing file do p = 1,material_Ncrystallite write(file,*) write(file,'(a)') '['//trim(crystallite_name(p))//']' write(file,*) do e = 1,crystallite_Noutput(p) write(file,'(a,i4)') trim(crystallite_output(e,p))//char(9),crystallite_sizePostResult(e,p) enddo enddo close(file) !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over all cp elements myNgrains = homogenization_Ngrains(mesh_element(3,e)) ! look up homogenization-->grainCount do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element do g = 1,myNgrains crystallite_partionedTemperature0(g,i,e) = Temperature ! isothermal assumption crystallite_Fp0(:,:,g,i,e) = math_EulerToR(material_EulerAngles(:,g,i,e)) ! plastic def gradient reflects init orientation crystallite_Fe(:,:,g,i,e) = transpose(crystallite_Fp0(:,:,g,i,e)) crystallite_F0(:,:,g,i,e) = math_I3 crystallite_partionedFp0(:,:,g,i,e) = crystallite_Fp0(:,:,g,i,e) crystallite_partionedF0(:,:,g,i,e) = crystallite_F0(:,:,g,i,e) crystallite_partionedF(:,:,g,i,e) = crystallite_F0(:,:,g,i,e) crystallite_requested(g,i,e) = .true. crystallite_localConstitution(g,i,e) = phase_localConstitution(material_phase(g,i,e)) enddo enddo enddo !$OMPEND PARALLEL DO call crystallite_orientations() call crystallite_stressAndItsTangent(.true.) ! request elastic answers crystallite_fallbackdPdF = crystallite_dPdF ! use initial elastic stiffness as fallback ! *** Output to MARC output file *** !$OMP CRITICAL (write2out) write(6,*) write(6,*) '<<<+- crystallite init -+>>>' write(6,*) '$Id$' write(6,*) write(6,'(a35,x,7(i5,x))') 'crystallite_Temperature: ', shape(crystallite_Temperature) write(6,'(a35,x,7(i5,x))') 'crystallite_Fe: ', shape(crystallite_Fe) write(6,'(a35,x,7(i5,x))') 'crystallite_Fp: ', shape(crystallite_Fp) write(6,'(a35,x,7(i5,x))') 'crystallite_Lp: ', shape(crystallite_Lp) write(6,'(a35,x,7(i5,x))') 'crystallite_F0: ', shape(crystallite_F0) write(6,'(a35,x,7(i5,x))') 'crystallite_Fp0: ', shape(crystallite_Fp0) write(6,'(a35,x,7(i5,x))') 'crystallite_Lp0: ', shape(crystallite_Lp0) write(6,'(a35,x,7(i5,x))') 'crystallite_partionedF: ', shape(crystallite_partionedF) write(6,'(a35,x,7(i5,x))') 'crystallite_partionedTemp0: ', shape(crystallite_partionedTemperature0) write(6,'(a35,x,7(i5,x))') 'crystallite_partionedF0: ', shape(crystallite_partionedF0) write(6,'(a35,x,7(i5,x))') 'crystallite_partionedFp0: ', shape(crystallite_partionedFp0) write(6,'(a35,x,7(i5,x))') 'crystallite_partionedLp0: ', shape(crystallite_partionedLp0) write(6,'(a35,x,7(i5,x))') 'crystallite_subF: ', shape(crystallite_subF) write(6,'(a35,x,7(i5,x))') 'crystallite_subTemperature0: ', shape(crystallite_subTemperature0) write(6,'(a35,x,7(i5,x))') 'crystallite_subF0: ', shape(crystallite_subF0) write(6,'(a35,x,7(i5,x))') 'crystallite_subFp0: ', shape(crystallite_subFp0) write(6,'(a35,x,7(i5,x))') 'crystallite_subLp0: ', shape(crystallite_subLp0) write(6,'(a35,x,7(i5,x))') 'crystallite_P: ', shape(crystallite_P) write(6,'(a35,x,7(i5,x))') 'crystallite_Tstar_v: ', shape(crystallite_Tstar_v) write(6,'(a35,x,7(i5,x))') 'crystallite_Tstar0_v: ', shape(crystallite_Tstar0_v) write(6,'(a35,x,7(i5,x))') 'crystallite_partionedTstar0_v: ', shape(crystallite_partionedTstar0_v) write(6,'(a35,x,7(i5,x))') 'crystallite_subTstar0_v: ', shape(crystallite_subTstar0_v) write(6,'(a35,x,7(i5,x))') 'crystallite_dPdF: ', shape(crystallite_dPdF) write(6,'(a35,x,7(i5,x))') 'crystallite_fallbackdPdF: ', shape(crystallite_fallbackdPdF) write(6,'(a35,x,7(i5,x))') 'crystallite_R: ', shape(crystallite_R) write(6,'(a35,x,7(i5,x))') 'crystallite_eulerangles: ', shape(crystallite_eulerangles) write(6,'(a35,x,7(i5,x))') 'crystallite_misorientation: ', shape(crystallite_misorientation) write(6,'(a35,x,7(i5,x))') 'crystallite_dt: ', shape(crystallite_dt) write(6,'(a35,x,7(i5,x))') 'crystallite_subdt: ', shape(crystallite_subdt) write(6,'(a35,x,7(i5,x))') 'crystallite_subFrac: ', shape(crystallite_subFrac) write(6,'(a35,x,7(i5,x))') 'crystallite_subStep: ', shape(crystallite_subStep) write(6,'(a35,x,7(i5,x))') 'crystallite_localConstitution: ', shape(crystallite_localConstitution) write(6,'(a35,x,7(i5,x))') 'crystallite_requested: ', shape(crystallite_requested) write(6,'(a35,x,7(i5,x))') 'crystallite_todo: ', shape(crystallite_todo) write(6,'(a35,x,7(i5,x))') 'crystallite_converged: ', shape(crystallite_converged) write(6,'(a35,x,7(i5,x))') 'crystallite_stateConverged: ', shape(crystallite_stateConverged) write(6,'(a35,x,7(i5,x))') 'crystallite_temperatureConverged: ', shape(crystallite_temperatureConverged) write(6,'(a35,x,7(i5,x))') 'crystallite_sizePostResults: ', shape(crystallite_sizePostResults) write(6,'(a35,x,7(i5,x))') 'crystallite_sizePostResult: ', shape(crystallite_sizePostResult) write(6,*) write(6,*) 'Number of nonlocal grains: ',count(.not. crystallite_localConstitution) call flush(6) !$OMPEND CRITICAL (write2out) call debug_info() call debug_reset() return endsubroutine !******************************************************************** ! calculate stress (P) and tangent (dPdF) for crystallites !******************************************************************** subroutine crystallite_stressAndItsTangent(updateJaco) !*** variables and functions from other modules ***! use prec, only: pInt, & pReal use numerics, only: subStepMinCryst, & subStepSizeCryst, & stepIncreaseCryst, & pert_Fg, & pert_method, & nState, & nCryst use debug, only: debugger, & selectiveDebugger, & debug_e, & debug_i, & debug_g, & debug_CrystalliteLoopDistribution, & debug_CrystalliteStateLoopDistribution, & debug_StiffnessStateLoopDistribution use IO, only: IO_warning use math, only: math_inv3x3, & math_mul33x33, & math_mul66x6, & math_Mandel6to33, & math_Mandel33to6, & math_I3, & math_Plain3333to99 use FEsolving, only: FEsolving_execElem, & FEsolving_execIP, & theInc, & cycleCounter use mesh, only: mesh_element, & mesh_NcpElems, & mesh_maxNips use material, only: homogenization_Ngrains, & homogenization_maxNgrains use constitutive, only: constitutive_maxSizeState, & constitutive_maxSizeDotState, & constitutive_sizeState, & constitutive_sizeDotState, & constitutive_state, & constitutive_subState0, & constitutive_partionedState0, & constitutive_homogenizedC, & constitutive_dotState, & constitutive_previousDotState, & constitutive_previousDotState2, & constitutive_collectDotState, & constitutive_dotTemperature, & constitutive_microstructure implicit none !*** input variables ***! logical, intent(in) :: updateJaco ! flag indicating wehther we want to update the Jacobian (stiffness) or not !*** output variables ***! !*** local variables ***! real(pReal) myTemperature, & ! local copy of the temperature myPert ! perturbation with correct sign real(pReal), dimension(3,3) :: invFp, & ! inverse of the plastic deformation gradient Fe_guess, & ! guess for elastic deformation gradient Tstar ! 2nd Piola-Kirchhoff stress tensor integer(pInt) NiterationCrystallite, & ! number of iterations in crystallite loop NiterationState ! number of iterations in state loop integer(pInt) e, ee, & ! element index i, ii, & ! integration point index g, gg, & ! grain index k, & l, & perturbation , & ! loop counter for forward,backward perturbation mode comp, & myNgrains, & mySizeState, & mySizeDotState integer(pInt), dimension(2,9) :: kl logical onTrack, & ! flag indicating whether we are still on track temperatureConverged, & ! flag indicating if temperature converged stateConverged, & ! flag indicating if state converged converged ! flag indicating if iteration converged real(pReal), dimension(9,9) :: dPdF99 real(pReal), dimension(3,3,3,3,2) :: dPdF_perturbation real(pReal), dimension(constitutive_maxSizeDotState) :: delta_dotState1, & ! difference between current and previous dotstate delta_dotState2 ! difference between previousDotState and previousDotState2 real(pReal) dot_prod12, & dot_prod22, & formerSubStep real(pReal), dimension(3,3,homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems) :: & storedF, & storedFp, & storedInvFp, & storedFe, & storedLp, & storedP real(pReal), dimension(6,homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems) :: & storedTstar_v real(pReal), dimension(homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems) :: & storedTemperature real(pReal), dimension(constitutive_maxSizeState,homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems) :: & storedState real(pReal), dimension(constitutive_maxSizeDotState,homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems) :: & storedDotState logical, dimension(homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems) :: & storedConvergenceFlag logical, dimension(3,3) :: mask logical forceLocalStiffnessCalculation ! flag indicating that stiffness calculation is always done locally forceLocalStiffnessCalculation = .true. ! ------ initialize to starting condition ------ !$OMP CRITICAL (write2out) ! write (6,*) ! write (6,*) 'Crystallite request from Materialpoint' ! write (6,'(a,/,(f12.7,x))') 'crystallite_partionedTemp0 of 1 1 1' ,crystallite_partionedTemperature0(1,1,1) ! write (6,'(a,/,3(3(f12.7,x)/))') 'crystallite_partionedF0 of 1 1 1' ,crystallite_partionedF0(1:3,:,1,1,1) ! write (6,'(a,/,3(3(f12.7,x)/))') 'crystallite_partionedFp0 of 1 1 1' ,crystallite_partionedFp0(1:3,:,1,1,1) ! write (6,'(a,/,3(3(f12.7,x)/))') 'crystallite_partionedF of 1 1 1' ,crystallite_partionedF(1:3,:,1,1,1) ! write (6,'(a,/,3(3(f12.7,x)/))') 'crystallite_partionedLp0 of 1 1 1' ,crystallite_partionedLp0(1:3,:,1,1,1) !$OMPEND CRITICAL (write2out) crystallite_subStep = 0.0_pReal !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains if (crystallite_requested(g,i,e)) then ! initialize restoration point of ... crystallite_subTemperature0(g,i,e) = crystallite_partionedTemperature0(g,i,e) ! ...temperature constitutive_subState0(g,i,e)%p = constitutive_partionedState0(g,i,e)%p ! ...microstructure crystallite_subFp0(:,:,g,i,e) = crystallite_partionedFp0(:,:,g,i,e) ! ...plastic def grad crystallite_subLp0(:,:,g,i,e) = crystallite_partionedLp0(:,:,g,i,e) ! ...plastic velocity grad crystallite_subF0(:,:,g,i,e) = crystallite_partionedF0(:,:,g,i,e) ! ...def grad crystallite_subTstar0_v(:,g,i,e) = crystallite_partionedTstar0_v(:,g,i,e) !...2nd PK stress crystallite_subFrac(g,i,e) = 0.0_pReal crystallite_subStep(g,i,e) = 1.0_pReal/subStepSizeCryst crystallite_todo(g,i,e) = .true. crystallite_converged(g,i,e) = .false. ! pretend failed step of twice the required size endif enddo enddo enddo !$OMPEND PARALLEL DO ! --+>> crystallite loop <<+-- NiterationCrystallite = 0_pInt do while (any(crystallite_subStep(:,:,FEsolving_execELem(1):FEsolving_execElem(2)) > subStepMinCryst)) ! cutback loop for crystallites !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains selectiveDebugger = (e == debug_e .and. i == debug_i .and. g == debug_g) if (crystallite_converged(g,i,e)) then if (selectiveDebugger) then !$OMP CRITICAL (write2out) write(6,'(a21,f10.8,a32,f10.8,a35)') 'winding forward from ', & crystallite_subFrac(g,i,e),' to current crystallite_subfrac ', & crystallite_subFrac(g,i,e)+crystallite_subStep(g,i,e),' in crystallite_stressAndItsTangent' write(6,*) !$OMPEND CRITICAL (write2out) endif crystallite_subFrac(g,i,e) = crystallite_subFrac(g,i,e) + crystallite_subStep(g,i,e) formerSubStep = crystallite_subStep(g,i,e) crystallite_subStep(g,i,e) = min(1.0_pReal-crystallite_subFrac(g,i,e), stepIncreaseCryst*crystallite_subStep(g,i,e)) if (crystallite_subStep(g,i,e) > subStepMinCryst) then crystallite_subTemperature0(g,i,e) = crystallite_Temperature(g,i,e) ! wind forward... crystallite_subF0(:,:,g,i,e) = crystallite_subF(:,:,g,i,e) ! ...def grad crystallite_subFp0(:,:,g,i,e) = crystallite_Fp(:,:,g,i,e) ! ...plastic def grad crystallite_subLp0(:,:,g,i,e) = crystallite_Lp(:,:,g,i,e) ! ...plastic velocity gradient constitutive_subState0(g,i,e)%p = constitutive_state(g,i,e)%p ! ...microstructure crystallite_subTstar0_v(:,g,i,e) = crystallite_Tstar_v(:,g,i,e) ! ...2nd PK stress elseif (formerSubStep > subStepMinCryst) then ! this crystallite just converged !$OMP CRITICAL (distributionCrystallite) debug_CrystalliteLoopDistribution(min(nCryst+1,NiterationCrystallite)) = & debug_CrystalliteLoopDistribution(min(nCryst+1,NiterationCrystallite)) + 1 !$OMPEND CRITICAL (distributionCrystallite) endif else crystallite_subStep(g,i,e) = subStepSizeCryst*crystallite_subStep(g,i,e) ! cut step in half and restore... crystallite_Temperature(g,i,e) = crystallite_subTemperature0(g,i,e) ! ...temperature crystallite_Fp(:,:,g,i,e) = crystallite_subFp0(:,:,g,i,e) ! ...plastic def grad crystallite_invFp(:,:,g,i,e) = math_inv3x3(crystallite_Fp(:,:,g,i,e)) crystallite_Lp(:,:,g,i,e) = crystallite_subLp0(:,:,g,i,e) ! ...plastic velocity grad constitutive_state(g,i,e)%p = constitutive_subState0(g,i,e)%p ! ...microstructure crystallite_Tstar_v(:,g,i,e) = crystallite_subTstar0_v(:,g,i,e) ! ...2nd PK stress if (selectiveDebugger) then !$OMP CRITICAL (write2out) write(6,'(a78,f10.8)') 'cutback step in crystallite_stressAndItsTangent with new crystallite_subStep: ',& crystallite_subStep(g,i,e) write(6,*) !$OMPEND CRITICAL (write2out) endif endif crystallite_todo(g,i,e) = crystallite_subStep(g,i,e) > subStepMinCryst ! still on track or already done (beyond repair) if (crystallite_todo(g,i,e)) then ! specify task (according to substep) crystallite_subF(:,:,g,i,e) = crystallite_subF0(:,:,g,i,e) + & crystallite_subStep(g,i,e) * & (crystallite_partionedF(:,:,g,i,e) - crystallite_partionedF0(:,:,g,i,e)) crystallite_Fe(:,:,g,i,e) = math_mul33x33(crystallite_subF(:,:,g,i,e),crystallite_invFp(:,:,g,i,e)) crystallite_subdt(g,i,e) = crystallite_subStep(g,i,e) * crystallite_dt(g,i,e) crystallite_converged(g,i,e) = .false. ! start out non-converged endif enddo enddo enddo !$OMPEND PARALLEL DO ! --+>> preguess for state <<+-- ! ! incrementing by crystallite_subdt ! based on constitutive_subState0 ! results in constitutive_state ! first loop for collection of state evolution based on old state ! second loop for updating to new state !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains if (crystallite_todo(g,i,e)) then ! all undone crystallites call constitutive_microstructure(crystallite_Temperature(g,i,e), crystallite_Tstar_v(:,g,i,e), crystallite_Fe, & crystallite_Fp, g, i, e) ! update dependent state variables to be consistent with basic states constitutive_previousDotState2(g,i,e)%p = 0.0_pReal constitutive_previousDotState(g,i,e)%p = 0.0_pReal constitutive_dotState(g,i,e)%p = 0.0_pReal ! zero out dotStates endif enddo; enddo; enddo !$OMPEND PARALLEL DO !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains ! selectiveDebugger = (e == debug_e .and. i == debug_i .and. g == debug_g) if (crystallite_todo(g,i,e)) then ! all undone crystallites call constitutive_collectDotState(crystallite_Tstar_v(:,g,i,e), crystallite_subTstar0_v(:,g,i,e), & crystallite_Fe, crystallite_Fp, crystallite_Temperature(g,i,e), & crystallite_misorientation(:,:,g,i,e), crystallite_subdt(g,i,e), g, i, e) endif enddo; enddo; enddo !$OMPEND PARALLEL DO crystallite_statedamper = 1.0_pReal !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains ! selectiveDebugger = (e == debug_e .and. i == debug_i .and. g == debug_g) if (crystallite_todo(g,i,e)) then ! all undone crystallites crystallite_stateConverged(g,i,e) = crystallite_updateState(g,i,e) ! update state crystallite_temperatureConverged(g,i,e) = crystallite_updateTemperature(g,i,e) ! update temperature if ( .not. crystallite_localConstitution(g,i,e) & .and. .not. crystallite_todo(g,i,e)) & ! if broken non-local... crystallite_todo = crystallite_todo .and. crystallite_localConstitution ! ...all non-locals skipped endif enddo; enddo; enddo !$OMPEND PARALLEL DO ! --+>> state loop <<+-- NiterationState = 0_pInt do while ( any(crystallite_todo(:,:,FEsolving_execELem(1):FEsolving_execElem(2))) & .and. NiterationState < nState) ! convergence loop for crystallite NiterationState = NiterationState + 1_pInt ! --+>> stress integration <<+-- ! ! incrementing by crystallite_subdt ! based on crystallite_subF0,.._subFp0,.._subLp0 ! constitutive_state is internally interpolated with .._subState0 ! to account for substepping within _integrateStress ! results in crystallite_Fp,.._Lp !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains ! selectiveDebugger = (e == debug_e .and. i == debug_i .and. g == debug_g) if (crystallite_todo(g,i,e)) & ! all undone crystallites crystallite_todo(g,i,e) = crystallite_integrateStress(g,i,e) if ( .not. crystallite_localConstitution(g,i,e) & .and. .not. crystallite_todo(g,i,e)) & ! if broken non-local... crystallite_todo = crystallite_todo .and. crystallite_localConstitution ! ...all non-locals skipped enddo; enddo; enddo !$OMPEND PARALLEL DO if (debugger) then !$OMP CRITICAL (write2out) write(6,*) count(crystallite_todo(:,:,:)),'grains todo after stress integration' !$OMPEND CRITICAL (write2out) endif ! --+>> state integration <<+-- ! ! incrementing by crystallite_subdt ! based on constitutive_subState0 ! results in constitutive_state ! first loop for collection of state evolution based on old state ! second loop for updating to new state !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains if (crystallite_todo(g,i,e)) then ! all undone crystallites constitutive_previousDotState2(g,i,e)%p = constitutive_previousDotState(g,i,e)%p constitutive_previousDotState(g,i,e)%p = constitutive_dotState(g,i,e)%p constitutive_dotState(g,i,e)%p = 0.0_pReal ! zero out dotState endif enddo; enddo; enddo !$OMPEND PARALLEL DO crystallite_statedamper = 1.0_pReal !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains ! selectiveDebugger = (e == debug_e .and. i == debug_i .and. g == debug_g) if (crystallite_todo(g,i,e)) then ! all undone crystallites call constitutive_collectDotState(crystallite_Tstar_v(:,g,i,e), crystallite_subTstar0_v(:,g,i,e), & crystallite_Fe, crystallite_Fp, crystallite_Temperature(g,i,e), & crystallite_misorientation(:,:,g,i,e), crystallite_subdt(g,i,e), g, i, e) delta_dotState1 = constitutive_dotState(g,i,e)%p - constitutive_previousDotState(g,i,e)%p delta_dotState2 = constitutive_previousDotState(g,i,e)%p - constitutive_previousDotState2(g,i,e)%p dot_prod12 = dot_product(delta_dotState1, delta_dotState2) dot_prod22 = dot_product(delta_dotState2, delta_dotState2) if ( dot_prod22 > 0.0_pReal & .and. ( dot_prod12 < 0.0_pReal & .or. dot_product(constitutive_dotState(g,i,e)%p, constitutive_previousDotState(g,i,e)%p) < 0.0_pReal) ) & crystallite_statedamper = min(crystallite_statedamper, & 0.75_pReal + 0.25_pReal * tanh(2.0_pReal + 4.0_pReal * dot_prod12 / dot_prod22) ) endif enddo; enddo; enddo !$OMPEND PARALLEL DO !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains ! selectiveDebugger = (e == debug_e .and. i == debug_i .and. g == debug_g) if (crystallite_todo(g,i,e)) then ! all undone crystallites crystallite_stateConverged(g,i,e) = crystallite_updateState(g,i,e) ! update state crystallite_temperatureConverged(g,i,e) = crystallite_updateTemperature(g,i,e) ! update temperature crystallite_converged(g,i,e) = crystallite_stateConverged(g,i,e) .and. crystallite_temperatureConverged(g,i,e) if ( .not. crystallite_localConstitution(g,i,e) & .and. .not. crystallite_todo(g,i,e)) & ! if updateState signals broken non-local... crystallite_todo = crystallite_todo .and. crystallite_localConstitution ! ...all non-locals skipped if (crystallite_converged(g,i,e)) then !$OMP CRITICAL (distributionState) debug_CrystalliteStateLoopDistribution(NiterationState) = & debug_CrystalliteStateLoopDistribution(NiterationState) + 1 !$OMPEND CRITICAL (distributionState) endif endif enddo enddo enddo !$OMPEND PARALLEL DO if (debugger) then !$OMP CRITICAL (write2out) write(6,*) count(crystallite_converged(:,:,:)),'grains converged after state integration no.', NiterationState write(6,*) ! write(6,'(8(L,x))') crystallite_converged(:,:,:) ! do e = FEsolving_execElem(1),FEsolving_execElem(2) ! if (any(.not. crystallite_converged(:,:,e))) & ! write(6,'(i4,8(x,L))') e, crystallite_converged(:,:,e) ! enddo !$OMPEND CRITICAL (write2out) endif if (any(.not. crystallite_converged .and. .not. crystallite_localConstitution)) & ! any non-local not yet converged (or broken)... crystallite_converged = crystallite_converged .and. crystallite_localConstitution ! ...restart all non-local as not converged crystallite_todo = crystallite_todo .and. .not. crystallite_converged ! skip all converged if (debugger) then !$OMP CRITICAL (write2out) write(6,*) count(crystallite_converged(:,:,:)),'grains converged after non-local check' write(6,*) count(crystallite_todo(:,:,:)),'grains todo after state integration no.', NiterationState write(6,*) !$OMPEND CRITICAL (write2out) endif enddo ! crystallite convergence loop NiterationCrystallite = NiterationCrystallite + 1 enddo ! cutback loop ! ------ check for non-converged crystallites ------ !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains if (.not. crystallite_converged(g,i,e)) then ! respond fully elastically (might be not required due to becoming terminally ill anyway) ! call IO_warning(600,e,i,g) invFp = math_inv3x3(crystallite_partionedFp0(:,:,g,i,e)) Fe_guess = math_mul33x33(crystallite_partionedF(:,:,g,i,e),invFp) Tstar = math_Mandel6to33( math_mul66x6( 0.5_pReal*constitutive_homogenizedC(g,i,e), & math_Mandel33to6( math_mul33x33(transpose(Fe_guess),Fe_guess) - math_I3 ) ) ) crystallite_P(:,:,g,i,e) = math_mul33x33(Fe_guess,math_mul33x33(Tstar,transpose(invFp))) endif enddo enddo enddo !$OMPEND PARALLEL DO ! --+>> stiffness calculation <<+-- if(updateJaco) then ! Jacobian required crystallite_statedamper = 1.0_pReal do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains mySizeState = constitutive_sizeState(g,i,e) ! number of state variables for this grain mySizeDotState = constitutive_sizeDotState(g,i,e) ! number of dotStates for this grain storedState(1:mySizeState,g,i,e) = constitutive_state(g,i,e)%p ! remember unperturbed, converged state, ... storedDotState(1:mySizeDotState,g,i,e) = constitutive_dotState(g,i,e)%p ! ... dotStates, ... enddo; enddo; enddo storedTemperature = crystallite_Temperature ! ... Temperature, ... storedF = crystallite_subF ! ... and kinematics storedFp = crystallite_Fp storedInvFp = crystallite_invFp storedFe = crystallite_Fe storedLp = crystallite_Lp storedTstar_v = crystallite_Tstar_v storedP = crystallite_P storedConvergenceFlag = crystallite_converged if (all(crystallite_localConstitution) .or. theInc < 2 .or. forceLocalStiffnessCalculation) then ! all grains have local constitution, so local convergence of perturbed grain is sufficient !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) ! iterate over elements to be processed myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do g = 1,myNgrains ! selectiveDebugger = (e == debug_e .and. i == debug_i .and. g == debug_g) if (crystallite_requested(g,i,e)) then ! first check whether is requested at all! if (crystallite_converged(g,i,e)) then ! grain converged in above iteration if (selectiveDebugger) then !$OMP CRITICAL (write2out) write (6,*) '#############' write (6,*) 'central solution of cryst_StressAndTangent' write (6,*) '#############' write (6,'(a8,3(x,i4),/,3(3(f12.4,x)/))') ' P of', g, i, e, storedP(1:3,:,g,i,e)/1e6 write (6,'(a8,3(x,i4),/,3(3(f12.8,x)/))') ' Fp of', g, i, e, storedFp(1:3,:,g,i,e) write (6,'(a8,3(x,i4),/,3(3(f12.8,x)/))') ' Lp of', g, i, e, storedLp(1:3,:,g,i,e) !$OMPEND CRITICAL (write2out) endif do perturbation = 1,2 if (iand(pert_method,perturbation) > 0) then myPert = -pert_Fg * (-1.0_pReal)**perturbation ! forward or backward perturbation do k = 1,3 ! perturbation... do l = 1,3 ! ...components to the positive direction crystallite_subF(k,l,g,i,e) = crystallite_subF(k,l,g,i,e) + myPert ! perturb single component (either forward or backward) if (selectiveDebugger) then !$OMP CRITICAL (write2out) write (6,'(i1,x,i1)') k,l write (6,'(a8,3(x,i4),/,3(3(f12.6,x)/))') 'pertF of', g, i, e, crystallite_subF(1:3,:,g,i,e) !$OMPEND CRITICAL (write2out) endif onTrack = .true. converged = .false. NiterationState = 0_pInt do while(.not. converged .and. onTrack .and. NiterationState < nState) ! keep cycling until done (potentially non-converged) NiterationState = NiterationState + 1_pInt onTrack = crystallite_integrateStress(g,i,e) ! stress of perturbed situation (overwrites _P,_Tstar_v,_Fp,_Lp,_Fe) if (onTrack) then constitutive_dotState(g,i,e)%p = 0.0_pReal call constitutive_collectDotState(crystallite_Tstar_v(:,g,i,e), crystallite_subTstar0_v(:,g,i,e), & crystallite_Fe, crystallite_Fp, crystallite_Temperature(g,i,e), & crystallite_misorientation(:,:,g,i,e), crystallite_subdt(g,i,e), & g,i,e) stateConverged = crystallite_updateState(g,i,e) ! update state temperatureConverged = crystallite_updateTemperature(g,i,e) ! update temperature converged = stateConverged .and. temperatureConverged endif if (selectiveDebugger) then !$OMP CRITICAL (write2out) write (6,*) '-------------' write (6,'(a,x,l,x,l)') 'ontrack + converged:',onTrack,converged write (6,'(a12,3(x,i4),/,3(3(f12.4,x)/))') 'pertP/MPa of', g, i, e, crystallite_P(1:3,:,g,i,e)/1e6 write (6,'(a12,3(x,i4),/,3(3(f12.4,x)/))') 'DP/MPa of', g, i, e, & (crystallite_P(1:3,:,g,i,e)-storedP(1:3,:,g,i,e))/1e6 !$OMPEND CRITICAL (write2out) endif enddo if (converged) & ! converged state warrants stiffness update dPdF_perturbation(:,:,k,l,perturbation) = (crystallite_P(:,:,g,i,e) - storedP(:,:,g,i,e))/myPert ! tangent dP_ij/dFg_kl mySizeState = constitutive_sizeState(g,i,e) ! number of state variables for this grain mySizeDotState = constitutive_sizeDotState(g,i,e) ! number of dotStates for this grain constitutive_state(g,i,e)%p = storedState(1:mySizeState,g,i,e) constitutive_dotState(g,i,e)%p = storedDotState(1:mySizeDotState,g,i,e) crystallite_Temperature(g,i,e) = storedTemperature(g,i,e) crystallite_subF(:,:,g,i,e) = storedF(:,:,g,i,e) crystallite_Fp(:,:,g,i,e) = storedFp(:,:,g,i,e) crystallite_invFp(:,:,g,i,e) = storedInvFp(:,:,g,i,e) crystallite_Fe(:,:,g,i,e) = storedFe(:,:,g,i,e) crystallite_Lp(:,:,g,i,e) = storedLp(:,:,g,i,e) crystallite_Tstar_v(:,g,i,e) = storedTstar_v(:,g,i,e) crystallite_P(:,:,g,i,e) = storedP(:,:,g,i,e) !$OMP CRITICAL (out) debug_StiffnessStateLoopDistribution(NiterationState) = & debug_StiffnessstateLoopDistribution(NiterationState) + 1 !$OMPEND CRITICAL (out) enddo; enddo endif enddo ! perturbation direction select case(pert_method) case (1) crystallite_dPdF(:,:,:,:,g,i,e) = dPdF_perturbation(:,:,:,:,1) case (2) crystallite_dPdF(:,:,:,:,g,i,e) = dPdF_perturbation(:,:,:,:,2) case (3) crystallite_dPdF(:,:,:,:,g,i,e) = 0.5_pReal*(dPdF_perturbation(:,:,:,:,1)+dPdF_perturbation(:,:,:,:,2)) end select else ! grain did not converge crystallite_dPdF(:,:,:,:,g,i,e) = crystallite_fallbackdPdF(:,:,:,:,g,i,e) ! use (elastic) fallback endif ! grain convergence endif ! grain request enddo ! grain loop enddo ! ip loop enddo ! element loop !$OMPEND PARALLEL DO elseif (any(.not. crystallite_localConstitution)) then ! if any nonlocal grain present, we have to do a full loop over all grains after each perturbance do e = FEsolving_execElem(1),FEsolving_execElem(2) myNgrains = homogenization_Ngrains(mesh_element(3,e)) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) do g = 1,myNgrains ! perturb components in the order of biggest change in F (-> component with biggest change in F is perturbed in first cycle, component with second biggest change in next cycle, ...) mask = .true. do comp = 1,9 kl(:,comp) = maxloc(abs(crystallite_subF(:,:,g,i,e)-crystallite_F0(:,:,g,i,e)), mask) mask(kl(1,comp),kl(2,comp)) = .false. enddo k = kl(1,mod((cycleCounter-1)/2+1,9)) l = kl(2,mod((cycleCounter-1)/2+1,9)) crystallite_subF(k,l,g,i,e) = crystallite_subF(k,l,g,i,e) + pert_Fg ! perturb single component NiterationState = 0_pInt crystallite_todo = .true. do while ( any(crystallite_todo(:,:,FEsolving_execELem(1):FEsolving_execElem(2))) .and. NiterationState < nState) NiterationState = NiterationState + 1_pInt do ee = FEsolving_execElem(1),FEsolving_execElem(2) myNgrains = homogenization_Ngrains(mesh_element(3,ee)) do ii = FEsolving_execIP(1,ee),FEsolving_execIP(2,ee) do gg = 1,myNgrains if (crystallite_todo(gg,ii,ee)) & crystallite_todo(gg,ii,ee) = crystallite_integrateStress(gg,ii,ee) ! stress integration if ( .not. crystallite_localConstitution(g,i,e) & .and. .not. crystallite_todo(g,i,e)) & ! if broken non-local... crystallite_todo = crystallite_todo .and. crystallite_localConstitution ! ...all non-locals skipped enddo; enddo; enddo do ee = FEsolving_execElem(1),FEsolving_execElem(2) myNgrains = homogenization_Ngrains(mesh_element(3,ee)) do ii = FEsolving_execIP(1,ee),FEsolving_execIP(2,ee) do gg = 1,myNgrains if (crystallite_todo(gg,ii,ee)) & constitutive_dotState(gg,ii,ee)%p = 0.0_pReal ! zero out dotState enddo; enddo; enddo do ee = FEsolving_execElem(1),FEsolving_execElem(2) myNgrains = homogenization_Ngrains(mesh_element(3,ee)) do ii = FEsolving_execIP(1,ee),FEsolving_execIP(2,ee) do gg = 1,myNgrains if (crystallite_todo(gg,ii,ee)) & call constitutive_collectDotState(crystallite_Tstar_v(:,gg,ii,ee), crystallite_subTstar0_v(:,gg,ii,ee), & crystallite_Fe, crystallite_Fp, crystallite_Temperature(gg,ii,ee), & crystallite_misorientation(:,:,g,i,e), crystallite_subdt(gg,ii,ee), & gg, ii, ee) ! collect dot state enddo; enddo; enddo do ee = FEsolving_execElem(1),FEsolving_execElem(2) myNgrains = homogenization_Ngrains(mesh_element(3,ee)) do ii = FEsolving_execIP(1,ee),FEsolving_execIP(2,ee) do gg = 1,myNgrains if (crystallite_todo(gg,ii,ee)) then crystallite_stateConverged(gg,ii,ee) = crystallite_updateState(gg,ii,ee) ! update state crystallite_temperatureConverged(gg,ii,ee) = crystallite_updateTemperature(gg,ii,ee) ! update temperature crystallite_converged(gg,ii,ee) = crystallite_stateConverged(gg,ii,ee) & .and. crystallite_temperatureConverged(gg,ii,ee) if ( .not. crystallite_localConstitution(g,i,e) & .and. .not. crystallite_todo(g,i,e)) & ! if updateState signals broken non-local... crystallite_todo = crystallite_todo .and. crystallite_localConstitution ! ...all non-locals skipped endif enddo; enddo; enddo if (any(.not. crystallite_converged .and. .not. crystallite_localConstitution)) & ! any non-local not yet converged? crystallite_converged = crystallite_converged .and. crystallite_localConstitution ! all non-local not converged crystallite_todo = crystallite_todo .and. .not. crystallite_converged ! skip all converged enddo ! state loop if (all(crystallite_converged(:,:,FEsolving_execELem(1):FEsolving_execElem(2)))) then crystallite_dPdF(:,:,k,l,g,i,e) = (crystallite_P(:,:,g,i,e) - storedP(:,:,g,i,e))/pert_Fg ! tangent dP_ij/dFg_kl else ! grain did not converge crystallite_dPdF(:,:,k,l,g,i,e) = crystallite_fallbackdPdF(:,:,k,l,g,i,e) ! use (elastic) fallback endif do ee = FEsolving_execElem(1),FEsolving_execElem(2) myNgrains = homogenization_Ngrains(mesh_element(3,ee)) do ii = FEsolving_execIP(1,ee),FEsolving_execIP(2,ee) do gg = 1,myNgrains mySizeState = constitutive_sizeState(gg,ii,ee) mySizeDotState = constitutive_sizeDotState(gg,ii,ee) constitutive_state(gg,ii,ee)%p = storedState(1:mySizeState,gg,ii,ee) constitutive_dotState(gg,ii,ee)%p = storedDotState(1:mySizeDotState,gg,ii,ee) enddo; enddo; enddo crystallite_Temperature = storedTemperature crystallite_subF = storedF crystallite_Fp = storedFp crystallite_invFp = storedInvFp crystallite_Fe = storedFe crystallite_Lp = storedLp crystallite_Tstar_v = storedTstar_v crystallite_P = storedP !$OMP CRITICAL (out) debug_StiffnessStateLoopDistribution(NiterationState) = debug_StiffnessstateLoopDistribution(NiterationState) + 1 !$OMPEND CRITICAL (out) enddo; enddo; enddo ! element,ip,grain loop (e,i,g) crystallite_converged = storedConvergenceFlag endif endif ! jacobian calculation endsubroutine !******************************************************************** ! update the internal state of the constitutive law ! and tell whether state has converged !******************************************************************** function crystallite_updateState(& g,& ! grain number i,& ! integration point number e & ! element number ) !*** variables and functions from other modules ***! use prec, only: pReal, & pInt, & pLongInt use numerics, only: rTol_crystalliteState use constitutive, only: constitutive_dotState, & constitutive_previousDotState, & constitutive_sizeDotState, & constitutive_subState0, & constitutive_state, & constitutive_relevantState, & constitutive_microstructure use debug, only: debugger, & selectiveDebugger use FEsolving, only: cycleCounter, theInc !*** input variables ***! integer(pInt), intent(in):: e, & ! element index i, & ! integration point index g ! grain index !*** output variables ***! logical crystallite_updateState ! flag indicating if integration suceeded !*** local variables ***! real(pReal), dimension(constitutive_sizeDotState(g,i,e)) :: residuum ! residuum from evolution of microstructure integer(pInt) mySize mySize = constitutive_sizeDotState(g,i,e) ! correct my dotState constitutive_dotState(g,i,e)%p(1:mySize) = constitutive_dotState(g,i,e)%p(1:mySize) * crystallite_statedamper & + constitutive_previousDotState(g,i,e)%p(1:mySize) * (1.0_pReal-crystallite_statedamper) ! calculate the residuum residuum = constitutive_state(g,i,e)%p(1:mySize) - constitutive_subState0(g,i,e)%p(1:mySize) & - constitutive_dotState(g,i,e)%p(1:mySize) * crystallite_subdt(g,i,e) if (any(residuum/=residuum)) then ! if NaN occured then return without changing the state... crystallite_updateState = .false. ! ...indicate state update failed crystallite_todo(g,i,e) = .false. ! ...no need to calculate any further if (debugger) then !$OMP CRITICAL (write2out) write(6,*) '::: updateState encountered NaN',g,i,e !$OMPEND CRITICAL (write2out) endif return endif ! update the microstructure constitutive_state(g,i,e)%p(1:mySize) = constitutive_state(g,i,e)%p(1:mySize) - residuum call constitutive_microstructure(crystallite_Temperature(g,i,e), crystallite_Tstar_v(:,g,i,e), crystallite_Fe, crystallite_Fp, & g, i, e) ! setting flag to true if state is below relative tolerance, otherwise set it to false crystallite_updateState = all( constitutive_state(g,i,e)%p(1:mySize) < constitutive_relevantState(g,i,e)%p(1:mySize) & .or. abs(residuum) < rTol_crystalliteState*abs(constitutive_state(g,i,e)%p(1:mySize))) if (selectiveDebugger) then !$OMP CRITICAL (write2out) if (crystallite_updateState) then write(6,*) '::: updateState converged',g,i,e else write(6,*) '::: updateState did not converge',g,i,e endif write(6,*) write(6,'(a,f6.1)') 'crystallite_statedamper',crystallite_statedamper write(6,*) write(6,'(a,/,12(e12.5,x))') 'dotState',constitutive_dotState(g,i,e)%p(1:mySize) write(6,*) write(6,'(a,/,12(e12.5,x))') 'new state',constitutive_state(g,i,e)%p(1:mySize) write(6,*) write(6,'(a,/,12(f12.1,x))') 'resid tolerance',abs(residuum/rTol_crystalliteState/constitutive_state(g,i,e)%p(1:mySize)) write(6,*) !$OMPEND CRITICAL (write2out) endif return endfunction !******************************************************************** ! update the temperature of the grain ! and tell whether it has converged !******************************************************************** function crystallite_updateTemperature(& g,& ! grain number i,& ! integration point number e & ! element number ) !*** variables and functions from other modules ***! use prec, only: pReal, & pInt, & pLongInt use numerics, only: rTol_crystalliteTemperature use constitutive, only: constitutive_dotTemperature use debug, only: debugger, & debug_cumDotTemperatureCalls, & debug_cumDotTemperatureTicks !*** input variables ***! integer(pInt), intent(in):: e, & ! element index i, & ! integration point index g ! grain index !*** output variables ***! logical crystallite_updateTemperature ! flag indicating if integration suceeded !*** local variables ***! real(pReal) residuum ! residuum from evolution of temperature integer(pLongInt) tick, & tock, & tickrate, & maxticks ! calculate the residuum call system_clock(count=tick,count_rate=tickrate,count_max=maxticks) residuum = crystallite_Temperature(g,i,e) - crystallite_subTemperature0(g,i,e) - & crystallite_subdt(g,i,e) * & constitutive_dotTemperature(crystallite_Tstar_v(:,g,i,e),crystallite_Temperature(g,i,e),g,i,e) call system_clock(count=tock,count_rate=tickrate,count_max=maxticks) debug_cumDotTemperatureCalls = debug_cumDotTemperatureCalls + 1_pInt debug_cumDotTemperatureTicks = debug_cumDotTemperatureTicks + tock-tick if (tock < tick) debug_cumDotTemperatureTicks = debug_cumDotTemperatureTicks + maxticks ! if NaN occured then return without changing the state if (residuum/=residuum) then crystallite_updateTemperature = .false. ! indicate update failed !$OMP CRITICAL (write2out) write(6,*) '::: updateTemperature encountered NaN',g,i,e !$OMPEND CRITICAL (write2out) return endif ! update the microstructure crystallite_Temperature(g,i,e) = crystallite_Temperature(g,i,e) - residuum ! setting flag to true if residuum is below relative tolerance (or zero Kelvin), otherwise set it to false crystallite_updateTemperature = crystallite_Temperature(g,i,e) == 0.0_pReal .or. & abs(residuum) < rTol_crystalliteTemperature*crystallite_Temperature(g,i,e) return endfunction !*********************************************************************** !*** calculation of stress (P) with time integration *** !*** based on a residuum in Lp and intermediate *** !*** acceleration of the Newton-Raphson correction *** !*********************************************************************** function crystallite_integrateStress(& g,& ! grain number i,& ! integration point number e) ! element number !*** variables and functions from other modules ***! use prec, only: pReal, & pInt, & pLongInt use numerics, only: nStress, & aTol_crystalliteStress, & rTol_crystalliteStress, & iJacoLpresiduum, & relevantStrain use debug, only: debugger, & selectiveDebugger, & debug_cumLpCalls, & debug_cumLpTicks, & debug_StressLoopDistribution use constitutive, only: constitutive_homogenizedC, & constitutive_LpAndItsTangent use math, only: math_mul33x33, & math_mul66x6, & math_mul99x99, & math_inv3x3, & math_invert3x3, & math_invert, & math_det3x3, & math_I3, & math_identity2nd, & math_Mandel66to3333, & math_Mandel6to33, & math_mandel33to6 implicit none !*** input variables ***! integer(pInt), intent(in):: e, & ! element index i, & ! integration point index g ! grain index !*** output variables ***! logical crystallite_integrateStress ! flag indicating if integration suceeded !*** local variables ***! real(pReal), dimension(3,3):: Fg_new, & ! deformation gradient at end of timestep Fp_current, & ! plastic deformation gradient at start of timestep Fp_new, & ! plastic deformation gradient at end of timestep Fe_new, & ! elastic deformation gradient at end of timestep invFp_new, & ! inverse of Fp_new invFp_current, & ! inverse of Fp_current Lpguess, & ! current guess for plastic velocity gradient Lpguess_old, & ! known last good guess for plastic velocity gradient Lp_constitutive, & ! plastic velocity gradient resulting from constitutive law residuum, & ! current residuum of plastic velocity gradient residuum_old, & ! last residuum of plastic velocity gradient A, & B, & BT, & AB, & BTA real(pReal), dimension(6):: Tstar_v ! 2nd Piola-Kirchhoff Stress in Mandel-Notation real(pReal), dimension(9,9):: dLpdT_constitutive, & ! partial derivative of plastic velocity gradient calculated by constitutive law dTdLp, & ! partial derivative of 2nd Piola-Kirchhoff stress dRdLp, & ! partial derivative of residuum (Jacobian for NEwton-Raphson scheme) invdRdLp ! inverse of dRdLp real(pReal), dimension(3,3,3,3):: C ! 4th rank elasticity tensor real(pReal), dimension(6,6):: C_66 ! simplified 2nd rank elasticity tensor real(pReal) p_hydro, & ! volumetric part of 2nd Piola-Kirchhoff Stress det, & ! determinant leapfrog, & ! acceleration factor for Newton-Raphson scheme maxleap ! maximum acceleration factor logical error ! flag indicating an error integer(pInt) NiterationStress, & ! number of stress integrations dummy, & h, & j, & k, & l, & m, & n, & jacoCounter ! counter to check for Jacobian update integer(pLongInt) tick, & tock, & tickrate, & maxticks ! be pessimistic crystallite_integrateStress = .false. ! feed local variables Fg_new = crystallite_subF(:,:,g,i,e) Fp_current = crystallite_subFp0(:,:,g,i,e) Tstar_v = crystallite_Tstar_v(:,g,i,e) Lpguess_old = crystallite_Lp(:,:,g,i,e) ! consider present Lp good (i.e. worth remembering) ... Lpguess = crystallite_Lp(:,:,g,i,e) ! ... and take it as first guess ! inversion of Fp_current... invFp_current = math_inv3x3(Fp_current) if (all(invFp_current == 0.0_pReal)) then ! ... failed? if (debugger) then !$OMP CRITICAL (write2out) write(6,*) '::: integrateStress failed on invFp_current inversion',g,i,e write(6,*) write(6,'(a11,3(i3,x),/,3(3(f12.7,x)/))') 'invFp_new at ',g,i,e,invFp_new !$OMPEND CRITICAL (write2out) endif return endif A = math_mul33x33(transpose(invFp_current), math_mul33x33(transpose(Fg_new),math_mul33x33(Fg_new,invFp_current))) ! get elasticity tensor C_66 = constitutive_homogenizedC(g,i,e) ! if (debugger) write(6,'(a,/,6(6(f10.4,x)/))') 'elasticity',C_66(1:6,:)/1e9 C = math_Mandel66to3333(C_66) ! start LpLoop with no acceleration NiterationStress = 0_pInt leapfrog = 1.0_pReal maxleap = 1024.0_pReal jacoCounter = 0_pInt LpLoop: do ! increase loop counter NiterationStress = NiterationStress + 1 ! too many loops required ? if (NiterationStress > nStress) then if (debugger) then !$OMP CRITICAL (write2out) write(6,*) '::: integrateStress reached loop limit at ',g,i,e write(6,*) !$OMPEND CRITICAL (write2out) endif return endif B = math_I3 - crystallite_subdt(g,i,e)*Lpguess BT = transpose(B) AB = math_mul33x33(A,B) BTA = math_mul33x33(BT,A) ! calculate 2nd Piola-Kirchhoff stress tensor Tstar_v = 0.5_pReal*math_mul66x6(C_66,math_mandel33to6(math_mul33x33(BT,AB)-math_I3)) p_hydro = sum(Tstar_v(1:3))/3.0_pReal forall(n=1:3) Tstar_v(n) = Tstar_v(n) - p_hydro ! get deviatoric stress tensor ! calculate plastic velocity gradient and its tangent according to constitutive law call system_clock(count=tick,count_rate=tickrate,count_max=maxticks) call constitutive_LpAndItsTangent(Lp_constitutive, dLpdT_constitutive, Tstar_v, crystallite_Temperature(g,i,e), g, i, e) call system_clock(count=tock,count_rate=tickrate,count_max=maxticks) debug_cumLpCalls = debug_cumLpCalls + 1_pInt debug_cumLpTicks = debug_cumLpTicks + tock-tick if (tock < tick) debug_cumLpTicks = debug_cumLpTicks + maxticks if (selectiveDebugger) then !$OMP CRITICAL (write2out) write(6,*) '::: integrateStress at ' ,g,i,e, ' ; iteration ', NiterationStress write(6,*) write(6,'(a,/,3(3(f20.7,x)/))') 'Lp_constitutive', Lp_constitutive write(6,'(a,/,3(3(f20.7,x)/))') 'Lpguess', Lpguess !$OMPEND CRITICAL (write2out) endif ! update current residuum residuum = Lpguess - Lp_constitutive ! Check for convergence of loop if (.not.(any(residuum/=residuum)) .and. & ! exclude any NaN in residuum ( maxval(abs(residuum)) < aTol_crystalliteStress .or. & ! below absolute tolerance .or. ( any(abs(crystallite_subdt(g,i,e)*Lpguess) > relevantStrain) .and. & ! worth checking? .and. maxval(abs(residuum/Lpguess), abs(crystallite_subdt(g,i,e)*Lpguess) > relevantStrain) < rTol_crystalliteStress & ! below relative tolerance ) & ) & ) & exit LpLoop ! NaN occured at regular speed? if (any(residuum/=residuum) .and. leapfrog == 1.0) then if (debugger) then !$OMP CRITICAL (write2out) write(6,*) '::: integrateStress encountered NaN at ',g,i,e,' ; iteration ', NiterationStress !$OMPEND CRITICAL (write2out) endif return ! something went wrong at accelerated speed? elseif (leapfrog > 1.0_pReal .and. & ! at fast pace .and. ( sum(residuum*residuum) > sum(residuum_old*residuum_old) .or. & ! worse residuum .or. sum(residuum*residuum_old) < 0.0_pReal .or. & ! residuum changed sign (overshoot) .or. any(residuum/=residuum) & ! NaN occured ) & ) then maxleap = 0.5_pReal * leapfrog ! limit next acceleration leapfrog = 1.0_pReal ! grinding halt jacoCounter = 0_pInt ! reset counter for Jacobian update (we want to do an update next time!) ! restore old residuum and Lp Lpguess = Lpguess_old residuum = residuum_old ! residuum got better else ! calculate Jacobian for correction term if (mod(jacoCounter, iJacoLpresiduum) == 0_pInt) then dTdLp = 0.0_pReal forall (h=1:3,j=1:3,k=1:3,l=1:3,m=1:3) & dTdLp(3*(h-1)+j,3*(k-1)+l) = dTdLp(3*(h-1)+j,3*(k-1)+l) + C(h,j,l,m)*AB(k,m)+C(h,j,m,l)*BTA(m,k) dTdLp = -0.5_pReal*crystallite_subdt(g,i,e)*dTdLp dRdLp = math_identity2nd(9) - math_mul99x99(dLpdT_constitutive,dTdLp) invdRdLp = 0.0_pReal call math_invert(9,dRdLp,invdRdLp,dummy,error) ! invert dR/dLp --> dLp/dR if (error) then if (debugger) then !$OMP CRITICAL (write2out) write(6,*) '::: integrateStress failed on dR/dLp inversion at ',g,i,e,' ; iteration ', NiterationStress write(6,*) write(6,'(a,/,9(9(f15.3,x)/))') 'dRdLp',dRdLp write(6,'(a,/,9(9(f15.3,x)/))') 'dLpdT_constitutive',dLpdT_constitutive write(6,'(a,/,3(3(f20.7,x)/))') 'Lp_constitutive',Lp_constitutive write(6,'(a,/,3(3(f20.7,x)/))') 'Lpguess',Lpguess !$OMPEND CRITICAL (write2out) endif return endif endif jacoCounter = jacoCounter + 1_pInt ! increase counter for jaco update ! remember current residuum and Lpguess residuum_old = residuum Lpguess_old = Lpguess ! accelerate? if (NiterationStress > 1 .and. leapfrog < maxleap) leapfrog = 2.0_pReal * leapfrog endif ! leapfrog to updated Lp forall (k=1:3,l=1:3,m=1:3,n=1:3) & Lpguess(k,l) = Lpguess(k,l) - leapfrog*invdRdLp(3*(k-1)+l,3*(m-1)+n)*residuum(m,n) enddo LpLoop ! calculate new plastic and elastic deformation gradient invFp_new = math_mul33x33(invFp_current,B) invFp_new = invFp_new/math_det3x3(invFp_new)**(1.0_pReal/3.0_pReal) ! regularize by det call math_invert3x3(invFp_new,Fp_new,det,error) if (error) then if (debugger) then !$OMP CRITICAL (write2out) write(6,*) '::: integrateStress failed on invFp_new inversion at ',g,i,e,' ; iteration ', NiterationStress write(6,*) write(6,'(a11,3(i3,x),/,3(3(f12.7,x)/))') 'invFp_new at ',g,i,e,invFp_new !$OMPEND CRITICAL (write2out) endif return endif Fe_new = math_mul33x33(Fg_new,invFp_new) ! calc resulting Fe ! add volumetric component to 2nd Piola-Kirchhoff stress forall (n=1:3) Tstar_v(n) = Tstar_v(n) + p_hydro ! calculate 1st Piola-Kirchhoff stress crystallite_P(:,:,g,i,e) = math_mul33x33(Fe_new,math_mul33x33(math_Mandel6to33(Tstar_v),transpose(invFp_new))) ! store local values in global variables crystallite_Lp(:,:,g,i,e) = Lpguess crystallite_Tstar_v(:,g,i,e) = Tstar_v crystallite_Fp(:,:,g,i,e) = Fp_new crystallite_Fe(:,:,g,i,e) = Fe_new crystallite_invFp(:,:,g,i,e) = invFp_new ! set return flag to true crystallite_integrateStress = .true. if (selectiveDebugger) then !$OMP CRITICAL (write2out) write(6,*) '::: integrateStress converged at ',g,i,e,' ; iteration ', NiterationStress write(6,*) write(6,'(a,/,3(3(f12.7,x)/))') 'P / MPa',crystallite_P(:,:,g,i,e)/1e6 write(6,'(a,/,3(3(f12.7,x)/))') 'Lp',crystallite_Lp(:,:,g,i,e) write(6,'(a,/,3(3(f12.7,x)/))') 'Fp',crystallite_Fp(:,:,g,i,e) !$OMP CRITICAL (write2out) endif !$OMP CRITICAL (distributionStress) debug_StressLoopDistribution(NiterationStress) = debug_StressLoopDistribution(NiterationStress) + 1 !$OMPEND CRITICAL (distributionStress) return endfunction !******************************************************************** ! calculates orientations and misorientations (in case of single grain ips) !******************************************************************** subroutine crystallite_orientations() !*** variables and functions from other modules ***! use prec, only: pInt, & pReal use math, only: math_pDecomposition, & math_RtoEuler, & math_misorientation, & inDeg use FEsolving, only: FEsolving_execElem, & FEsolving_execIP use IO, only: IO_warning use material, only: material_phase, & homogenization_Ngrains, & phase_constitution, & phase_constitutionInstance use mesh, only: mesh_element, & mesh_ipNeighborhood, & FE_NipNeighbors use constitutive_phenopowerlaw, only: constitutive_phenopowerlaw_label, & constitutive_phenopowerlaw_structure use constitutive_dislotwin, only: constitutive_dislotwin_label, & constitutive_dislotwin_structure use constitutive_nonlocal, only: constitutive_nonlocal_label, & constitutive_nonlocal_structure implicit none !*** input variables ***! !*** output variables ***! !*** local variables ***! integer(pInt) e, & ! element index i, & ! integration point index g, & ! grain index n, & ! neighbor index myPhase, & ! phase myStructure, & ! lattice structure neighboring_e, & ! element index of my neighbor neighboring_i, & ! integration point index of my neighbor neighboringPhase, & ! phase of my neighbor neighboringStructure, & ! lattice structure of my neighbor symmetryType ! type of crystal symmetry real(pReal), dimension(3,3) :: U, R, & ! polar decomposition of Fe netRotation ! net rotation between two orientations logical error !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) do g = 1,homogenization_Ngrains(mesh_element(3,e)) ! calculate orientation in terms of rotation matrix and euler angles call math_pDecomposition(crystallite_Fe(:,:,g,i,e), U, R, error) ! polar decomposition of Fe if (error) then call IO_warning(650, e, i, g) crystallite_R(:,:,g,i,e) = 0.0_pReal crystallite_eulerangles(:,g,i,e) = (/400.0, 400.0, 400.0/) ! fake orientation else crystallite_R(:,:,g,i,e) = transpose(R) crystallite_eulerangles(:,g,i,e) = math_RtoEuler(crystallite_R(:,:,g,i,e)) * inDeg endif enddo enddo enddo !$OMPEND PARALLEL DO !$OMP PARALLEL DO do e = FEsolving_execElem(1),FEsolving_execElem(2) do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) if (homogenization_Ngrains(mesh_element(3,e)) == 1_pInt) then ! if single grain ip myPhase = material_phase(1,i,e) ! get my crystal structure select case (phase_constitution(myPhase)) case (constitutive_phenopowerlaw_label) myStructure = constitutive_phenopowerlaw_structure(phase_constitutionInstance(myPhase)) case (constitutive_dislotwin_label) myStructure = constitutive_dislotwin_structure(phase_constitutionInstance(myPhase)) case (constitutive_nonlocal_label) myStructure = constitutive_nonlocal_structure(phase_constitutionInstance(myPhase)) case default myStructure = '' end select do n = 1,FE_NipNeighbors(mesh_element(2,e)) ! loop through my neighbors neighboring_e = mesh_ipNeighborhood(1,n,i,e) neighboring_i = mesh_ipNeighborhood(2,n,i,e) if ((neighboring_e > 0) .and. (neighboring_i > 0)) then ! if neighbor exists neighboringPhase = material_phase(1,neighboring_i,neighboring_e) ! get my neighbor's crystal structure if (myPhase == neighboringPhase) then ! if my neighbor has same phase like me select case (myStructure) ! get type of symmetry case (1_pInt, 2_pInt) ! fcc and bcc: symmetryType = 1_pInt ! -> cubic symmetry case (3_pInt) ! hex: symmetryType = 2_pInt ! -> hexagonal symmetry case default symmetryType = 0_pInt end select call math_misorientation( crystallite_misorientation(1:3,n,1,i,e), & crystallite_misorientation(4,n,1,i,e), & netRotation, & crystallite_R(:,:,1,i,e), & crystallite_R(:,:,1,neighboring_i,neighboring_e), & symmetryType) ! calculate misorientation else ! for neighbor with different phase crystallite_misorientation(4,n,1,i,e) = 400.0_pReal ! set misorientation angle to 400 endif else ! no existing neighbor crystallite_misorientation(4,n,1,i,e) = 0.0_pReal ! set misorientation angle to zero endif enddo endif enddo enddo !$OMPEND PARALLEL DO endsubroutine !******************************************************************** ! return results of particular grain !******************************************************************** function crystallite_postResults(& dt,& ! time increment g,& ! grain number i,& ! integration point number e & ! element number ) !*** variables and functions from other modules ***! use prec, only: pInt, & pReal use mesh, only: mesh_element use material, only: microstructure_crystallite, & crystallite_Noutput, & material_phase, & material_volume use constitutive, only: constitutive_sizePostResults, & constitutive_postResults implicit none !*** input variables ***! integer(pInt), intent(in):: e, & ! element index i, & ! integration point index g ! grain index real(pReal), intent(in):: dt ! time increment !*** output variables ***! real(pReal), dimension(1+crystallite_sizePostResults(microstructure_crystallite(mesh_element(4,e)))+ & 1+constitutive_sizePostResults(g,i,e)) :: crystallite_postResults !*** local variables ***! real(pReal), dimension(3,3) :: U, R integer(pInt) k,l,o,c,crystID logical error crystID = microstructure_crystallite(mesh_element(4,e)) crystallite_postResults = 0.0_pReal c = 0_pInt crystallite_postResults(c+1) = crystallite_sizePostResults(crystID); c = c+1_pInt ! size of results from cryst do o = 1,crystallite_Noutput(crystID) select case(crystallite_output(o,crystID)) case ('phase') crystallite_postResults(c+1) = material_phase(g,i,e) ! phaseID of grain c = c + 1_pInt case ('volume') crystallite_postResults(c+1) = material_volume(g,i,e) ! grain volume (not fraction but absolute, right?) c = c + 1_pInt case ('orientation') crystallite_postResults(c+1:c+3) = crystallite_eulerangles(:,g,i,e) ! grain orientation c = c + 3_pInt case ('defgrad') forall (k=0:2,l=0:2) crystallite_postResults(c+1+k*3+l) = crystallite_partionedF(k+1,l+1,g,i,e) c = c+9_pInt end select enddo crystallite_postResults(c+1) = constitutive_sizePostResults(g,i,e); c = c+1_pInt ! size of constitutive results crystallite_postResults(c+1:c+constitutive_sizePostResults(g,i,e)) = & constitutive_postResults(crystallite_Tstar_v(:,g,i,e), crystallite_subTstar0_v(:,g,i,e), crystallite_Fe, crystallite_Fp, & crystallite_Temperature(g,i,e), crystallite_misorientation(:,:,g,i,e), dt, & crystallite_subdt(g,i,e), g, i, e) c = c + constitutive_sizePostResults(g,i,e) return endfunction END MODULE !##############################################################