From 96243a4ac838452e2d1f5bc54ec921dc51cfa3d8 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 21 Oct 2020 17:19:15 +0200 Subject: [PATCH] simplifying --- src/grid/DAMASK_grid.f90 | 256 +++++++++++++++----------------- src/grid/spectral_utilities.f90 | 8 +- 2 files changed, 120 insertions(+), 144 deletions(-) diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90 index 5a69ff57e..7adfadd34 100644 --- a/src/grid/DAMASK_grid.f90 +++ b/src/grid/DAMASK_grid.f90 @@ -24,17 +24,13 @@ program DAMASK_grid use grid_damage_spectral use grid_thermal_spectral use results - + implicit none !-------------------------------------------------------------------------------------------------- ! variables related to information from load case and geom file real(pReal), dimension(9) :: temp_valueVector = 0.0_pReal !< temporarily from loadcase file when reading in tensors (initialize to 0.0) logical, dimension(9) :: temp_maskVector = .false. !< temporarily from loadcase file when reading in tensors - integer :: & - N_t = 0, & !< # of time indicators found in load case file - N_n = 0, & !< # of increment specifiers found in load case file - N_def = 0 !< # of rate of deformation specifiers found in load case file !-------------------------------------------------------------------------------------------------- ! loop variables, convergence etc. @@ -59,7 +55,7 @@ program DAMASK_grid cutBackLevel = 0, & !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$ stepFraction = 0 !< fraction of current time interval integer :: & - currentLoadcase = 0, & !< current load case + l = 0, & !< current load case inc, & !< current increment in current load case totalIncsCounter = 0, & !< total # of increments statUnit = 0, & !< file unit for statistics output @@ -72,7 +68,6 @@ program DAMASK_grid maxCutBack, & !< max number of cut backs stagItMax !< max number of field level staggered iterations type(tLoadCase), allocatable, dimension(:) :: loadCases !< array of all load cases - type(tLoadCase) :: newLoadCase type(tSolutionState), allocatable, dimension(:) :: solres procedure(grid_mech_spectral_basic_init), pointer :: & mech_init @@ -84,7 +79,7 @@ program DAMASK_grid mech_updateCoords procedure(grid_mech_spectral_basic_restartWrite), pointer :: & mech_restartWrite - + external :: & quit class (tNode), pointer :: & @@ -100,10 +95,10 @@ program DAMASK_grid !-------------------------------------------------------------------------------------------------- ! init DAMASK (all modules) - - call CPFEM_initAll + + call CPFEM_initAll print'(/,a)', ' <<<+- DAMASK_spectral init -+>>>'; flush(IO_STDOUT) - + print*, 'Shanthraj et al., Handbook of Mechanics of Materials, 2019' print*, 'https://doi.org/10.1007/978-981-10-6855-3_80' @@ -113,7 +108,6 @@ program DAMASK_grid if (any(thermal_type == THERMAL_conduction_ID )) nActiveFields = nActiveFields + 1 if (any(damage_type == DAMAGE_nonlocal_ID )) nActiveFields = nActiveFields + 1 allocate(solres(nActiveFields)) - allocate(newLoadCase%ID(nActiveFields)) !------------------------------------------------------------------------------------------------- ! reading field paramters from numerics file and do sanity checks @@ -126,16 +120,16 @@ program DAMASK_grid !-------------------------------------------------------------------------------------------------- ! assign mechanics solver depending on selected type - + debug_grid => config_debug%get('grid',defaultVal=emptyList) - select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic'))) + select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic'))) case ('Basic') mech_init => grid_mech_spectral_basic_init mech_forward => grid_mech_spectral_basic_forward mech_solution => grid_mech_spectral_basic_solution mech_updateCoords => grid_mech_spectral_basic_updateCoords mech_restartWrite => grid_mech_spectral_basic_restartWrite - + case ('Polarisation') if(debug_grid%contains('basic')) & call IO_warning(42, ext_msg='debug Divergence') @@ -144,7 +138,7 @@ program DAMASK_grid mech_solution => grid_mech_spectral_polarisation_solution mech_updateCoords => grid_mech_spectral_polarisation_updateCoords mech_restartWrite => grid_mech_spectral_polarisation_restartWrite - + case ('FEM') if(debug_grid%contains('basic')) & call IO_warning(42, ext_msg='debug Divergence') @@ -153,65 +147,51 @@ program DAMASK_grid mech_solution => grid_mech_FEM_solution mech_updateCoords => grid_mech_FEM_updateCoords mech_restartWrite => grid_mech_FEM_restartWrite - + case default call IO_error(error_ID = 891, ext_msg = trim(num_grid%get_asString('solver'))) - + end select - + !-------------------------------------------------------------------------------------------------- -! reading information from load case file and to sanity checks - config_load => YAML_parse_file(trim(interface_loadFile)) - +! reading information from load case file and to sanity checks + config_load => YAML_parse_file(trim(interface_loadFile)) + load_steps => config_load%get('step') allocate(loadCases(load_steps%length)) ! array of load cases - do currentLoadCase = 1, load_steps%length - load_step => load_steps%get(currentLoadCase) - step_mech => load_step%get('mech') - step_discretization => load_step%get('discretization') - do m = 1, step_mech%length - select case (step_mech%getKey(m)) - case('L','dot_F','F') - N_def = N_def + 1 - end select - enddo - if(step_discretization%contains('t')) N_t = N_t + 1 - if(step_discretization%contains('N')) N_n = N_n + 1 - if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1) & ! sanity check - call IO_error(error_ID=837,el=currentLoadCase,ext_msg = trim(interface_loadFile)) ! error message for incomplete loadcase - - newLoadCase%stress%myType='P' + do l = 1, load_steps%length + + allocate(loadCases(l)%ID(nActiveFields)) field = 1 - newLoadCase%ID(field) = FIELD_MECH_ID ! mechanical active by default + loadCases(l)%ID(field) = FIELD_MECH_ID ! mechanical active by default thermalActive: if (any(thermal_type == THERMAL_conduction_ID)) then field = field + 1 - newLoadCase%ID(field) = FIELD_THERMAL_ID + loadCases(l)%ID(field) = FIELD_THERMAL_ID endif thermalActive damageActive: if (any(damage_type == DAMAGE_nonlocal_ID)) then field = field + 1 - newLoadCase%ID(field) = FIELD_DAMAGE_ID + loadCases(l)%ID(field) = FIELD_DAMAGE_ID endif damageActive - + + load_step => load_steps%get(l) + + step_mech => load_step%get('mech') + loadCases(l)%stress%myType='P' readMech: do m = 1, step_mech%length select case (step_mech%getKey(m)) case('dot_F','L','F') ! assign values for the deformation BC matrix - temp_valueVector = 0.0_pReal - if (step_mech%getKey(m) == 'dot_F') then ! in case of dot_F, set type to dot_F - newLoadCase%deformation%myType = 'dot_F' - else if (step_mech%getKey(m) == 'F') then - newLoadCase%deformation%myType = 'F' - else - newLoadCase%deformation%myType = 'L' - endif + loadCases(l)%deformation%myType = step_mech%getKey(m) + temp_valueVector = 0.0_pReal + step_deformation => step_mech%get(m) do j = 1, 9 temp_maskVector(j) = step_deformation%get_asString(j) /= 'x' ! true if not a 'x' if (temp_maskVector(j)) temp_valueVector(j) = step_deformation%get_asFloat(j) ! read value where applicable enddo - newLoadCase%deformation%mask = transpose(reshape(temp_maskVector,[ 3,3])) ! mask in 3x3 notation - newLoadCase%deformation%values = math_9to33(temp_valueVector) ! values in 3x3 notation + loadCases(l)%deformation%mask = transpose(reshape(temp_maskVector,[ 3,3])) ! mask in 3x3 notation + loadCases(l)%deformation%values = math_9to33(temp_valueVector) ! values in 3x3 notation case('P') temp_valueVector = 0.0_pReal step_stress => step_mech%get(m) @@ -219,80 +199,76 @@ program DAMASK_grid temp_maskVector(j) = step_stress%get_asString(j) /= 'x' ! true if not a 'x' if (temp_maskVector(j)) temp_valueVector(j) = step_stress%get_asFloat(j) ! read value where applicable enddo - newLoadCase%stress%mask = transpose(reshape(temp_maskVector,[ 3,3])) - newLoadCase%stress%values = math_9to33(temp_valueVector) + loadCases(l)%stress%mask = transpose(reshape(temp_maskVector,[ 3,3])) + loadCases(l)%stress%values = math_9to33(temp_valueVector) end select - call newLoadCase%rot%fromAxisAngle(step_mech%get_asFloats('R', & + call loadCases(l)%rot%fromAxisAngle(step_mech%get_asFloats('R', & defaultVal = real([0.0,0.0,1.0,0.0],pReal)),degrees=.true.) - enddo readMech + if (.not. allocated(loadCases(l)%deformation%myType)) call IO_error(error_ID=837,ext_msg = 'L/F/dot_F missing') + + step_discretization => load_step%get('discretization') + if(.not. step_discretization%contains('t')) call IO_error(error_ID=837,ext_msg = 't missing') + if(.not. step_discretization%contains('N')) call IO_error(error_ID=837,ext_msg = 'N missing') + loadCases(l)%time = step_discretization%get_asFloat('t') + loadCases(l)%incs = step_discretization%get_asFloat('N') + loadCases(l)%logscale = step_discretization%get_asBool ('log_timestep', defaultVal= .false.) + loadCases(l)%outputfrequency = step_discretization%get_asInt ('f_out', defaultVal=1) + loadCases(l)%restartfrequency = step_discretization%get_asInt ('f_restart', defaultVal=huge(0)) + + loadCases(l)%followFormerTrajectory = .not. (load_step%get_asBool('drop_guessing',defaultVal=.false.) .or. & + merge(.false.,.true.,l > 1)) ! do not continue to predict deformation along former trajectory -!-------------------------------------------------------------------------------------------------------- -! Read discretization parameters -!-------------------------------------------------------------------------------------------------------- - newLoadCase%time = step_discretization%get_asFloat('t') - newLoadCase%incs = step_discretization%get_asFloat('N') - newLoadCase%logscale = step_discretization%get_asBool ('log_timestep', defaultVal= .false.) - newLoadCase%outputfrequency = step_discretization%get_asInt ('f_out', defaultVal=1) - newLoadCase%restartfrequency = step_discretization%get_asInt ('f_restart', defaultVal=huge(0)) - - newLoadCase%followFormerTrajectory = .not. (load_step%get_asBool('drop_guessing',defaultVal=.false.) .or. & - merge(.false.,.true.,currentLoadCase > 1)) ! do not continue to predict deformation along former trajectory - reportAndCheck: if (worldrank == 0) then - write (loadcase_string, '(i0)' ) currentLoadCase - print'(/,a,i0)', ' load case: ', currentLoadCase - if (.not. newLoadCase%followFormerTrajectory) & + write (loadcase_string, '(i0)' ) l + print'(/,a,i0)', ' load case: ', l + if (.not. loadCases(l)%followFormerTrajectory) & print*, ' drop guessing along trajectory' - if (newLoadCase%deformation%myType == 'L') then + if (loadCases(l)%deformation%myType == 'L') then do j = 1, 3 - if (any(newLoadCase%deformation%mask(j,1:3) .eqv. .true.) .and. & - any(newLoadCase%deformation%mask(j,1:3) .eqv. .false.)) errorID = 832 ! each row should be either fully or not at all defined + if (any(loadCases(l)%deformation%mask(j,1:3) .eqv. .true.) .and. & + any(loadCases(l)%deformation%mask(j,1:3) .eqv. .false.)) errorID = 832 ! each row should be either fully or not at all defined enddo print*, ' velocity gradient:' - else if (newLoadCase%deformation%myType == 'F') then + else if (loadCases(l)%deformation%myType == 'F') then print*, ' deformation gradient at end of load case:' - else + else if (loadCases(l)%deformation%myType == 'dot_F') then print*, ' deformation gradient rate:' endif do i = 1, 3; do j = 1, 3 - if(newLoadCase%deformation%mask(i,j)) then - write(IO_STDOUT,'(2x,f12.7)',advance='no') newLoadCase%deformation%values(i,j) + if(loadCases(l)%deformation%mask(i,j)) then + write(IO_STDOUT,'(2x,f12.7)',advance='no') loadCases(l)%deformation%values(i,j) else - write(IO_STDOUT,'(2x,12a)',advance='no') ' * ' + write(IO_STDOUT,'(2x,12a)',advance='no') ' x ' endif enddo; write(IO_STDOUT,'(/)',advance='no') enddo - if (any(newLoadCase%stress%mask .eqv. newLoadCase%deformation%mask)) errorID = 831 ! exclusive or masking only - if (any(newLoadCase%stress%mask .and. transpose(newLoadCase%stress%mask) .and. (math_I3<1))) & + if (any(loadCases(l)%stress%mask .eqv. loadCases(l)%deformation%mask)) errorID = 831 ! exclusive or masking only + if (any(loadCases(l)%stress%mask .and. transpose(loadCases(l)%stress%mask) .and. (math_I3<1))) & errorID = 838 ! no rotation is allowed by stress BC print*, ' stress / GPa:' do i = 1, 3; do j = 1, 3 - if(newLoadCase%stress%mask(i,j)) then - write(IO_STDOUT,'(2x,f12.7)',advance='no') newLoadCase%stress%values(i,j)*1e-9_pReal + if(loadCases(l)%stress%mask(i,j)) then + write(IO_STDOUT,'(2x,f12.7)',advance='no') loadCases(l)%stress%values(i,j)*1e-9_pReal else - write(IO_STDOUT,'(2x,12a)',advance='no') ' * ' + write(IO_STDOUT,'(2x,12a)',advance='no') ' x ' endif enddo; write(IO_STDOUT,'(/)',advance='no') enddo - if (any(abs(matmul(newLoadCase%rot%asMatrix(), & - transpose(newLoadCase%rot%asMatrix()))-math_I3) > & - reshape(spread(tol_math_check,1,9),[ 3,3]))) errorID = 846 ! given rotation matrix contains strain - if (any(dNeq(newLoadCase%rot%asMatrix(), math_I3))) & + if (any(dNeq(loadCases(l)%rot%asMatrix(), math_I3))) & write(IO_STDOUT,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',& - transpose(newLoadCase%rot%asMatrix()) - if (newLoadCase%time < 0.0_pReal) errorID = 834 ! negative time increment - print'(a,f0.3)', ' time: ', newLoadCase%time - if (newLoadCase%incs < 1) errorID = 835 ! non-positive incs count - print'(a,i0)', ' increments: ', newLoadCase%incs - if (newLoadCase%outputfrequency < 1) errorID = 836 ! non-positive result frequency - print'(a,i0)', ' output frequency: ', newLoadCase%outputfrequency - if (newLoadCase%restartfrequency < 1) errorID = 839 ! non-positive restart frequency - if (newLoadCase%restartfrequency < huge(0)) & - print'(a,i0)', ' restart frequency: ', newLoadCase%restartfrequency + transpose(loadCases(l)%rot%asMatrix()) + if (loadCases(l)%time < 0.0_pReal) errorID = 834 ! negative time increment + print'(a,f0.3)', ' time: ', loadCases(l)%time + if (loadCases(l)%incs < 1) errorID = 835 ! non-positive incs count + print'(a,i0)', ' increments: ', loadCases(l)%incs + if (loadCases(l)%outputfrequency < 1) errorID = 836 ! non-positive result frequency + print'(a,i0)', ' output frequency: ', loadCases(l)%outputfrequency + if (loadCases(l)%restartfrequency < 1) errorID = 839 ! non-positive restart frequency + if (loadCases(l)%restartfrequency < huge(0)) & + print'(a,i0)', ' restart frequency: ', loadCases(l)%restartfrequency if (errorID > 0) call IO_error(error_ID = errorID, ext_msg = loadcase_string) ! exit with error message endif reportAndCheck - loadCases(currentLoadCase) = newLoadCase ! load case is ok, append it enddo !-------------------------------------------------------------------------------------------------- @@ -302,13 +278,13 @@ program DAMASK_grid select case (loadCases(1)%ID(field)) case(FIELD_MECH_ID) call mech_init - + case(FIELD_THERMAL_ID) call grid_thermal_spectral_init - + case(FIELD_DAMAGE_ID) call grid_damage_spectral_init - + end select enddo @@ -325,45 +301,45 @@ program DAMASK_grid '.sta',form='FORMATTED', position='APPEND', status='OLD') endif writeHeader endif - + writeUndeformed: if (interface_restartInc < 1) then print'(/,a)', ' ... writing initial configuration to file ........................' call CPFEM_results(0,0.0_pReal) endif writeUndeformed - - loadCaseLooping: do currentLoadCase = 1, size(loadCases) + + loadCaseLooping: do l = 1, size(loadCases) time0 = time ! load case start time - guess = loadCases(currentLoadCase)%followFormerTrajectory ! change of load case? homogeneous guess for the first inc - - incLooping: do inc = 1, loadCases(currentLoadCase)%incs + guess = loadCases(l)%followFormerTrajectory ! change of load case? homogeneous guess for the first inc + + incLooping: do inc = 1, loadCases(l)%incs totalIncsCounter = totalIncsCounter + 1 !-------------------------------------------------------------------------------------------------- ! forwarding time timeIncOld = timeinc ! last timeinc that brought former inc to an end - if (.not. loadCases(currentLoadCase)%logscale) then ! linear scale - timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal) + if (.not. loadCases(l)%logscale) then ! linear scale + timeinc = loadCases(l)%time/real(loadCases(l)%incs,pReal) else - if (currentLoadCase == 1) then ! 1st load case of logarithmic scale + if (l == 1) then ! 1st load case of logarithmic scale timeinc = loadCases(1)%time*(2.0_pReal**real(max(inc-1,1)-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd else ! not-1st load case of logarithmic scale timeinc = time0 * & - ( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc ,pReal)/& - real(loadCases(currentLoadCase)%incs ,pReal))& - -(1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc-1 ,pReal)/& - real(loadCases(currentLoadCase)%incs ,pReal))) + ( (1.0_pReal + loadCases(l)%time/time0 )**(real( inc ,pReal)/& + real(loadCases(l)%incs ,pReal))& + -(1.0_pReal + loadCases(l)%time/time0 )**(real( inc-1 ,pReal)/& + real(loadCases(l)%incs ,pReal))) endif endif timeinc = timeinc * real(subStepFactor,pReal)**real(-cutBackLevel,pReal) ! depending on cut back level, decrease time step - + skipping: if (totalIncsCounter <= interface_restartInc) then ! not yet at restart inc? time = time + timeinc ! just advance time, skip already performed calculation guess = .true. ! QUESTION:why forced guessing instead of inheriting loadcase preference else skipping stepFraction = 0 ! fraction scaled by stepFactor**cutLevel - + subStepLooping: do while (stepFraction < subStepFactor**cutBackLevel) - remainingLoadCaseTime = loadCases(currentLoadCase)%time+time0 - time + remainingLoadCaseTime = loadCases(l)%time+time0 - time time = time + timeinc ! forward target time stepFraction = stepFraction + 1 ! count step @@ -372,9 +348,9 @@ program DAMASK_grid print'(/,a)', ' ###########################################################################' print'(1x,a,es12.5,6(a,i0))', & 'Time', time, & - 's: Increment ', inc,'/',loadCases(currentLoadCase)%incs,& + 's: Increment ', inc,'/',loadCases(l)%incs,& '-', stepFraction,'/',subStepFactor**cutBackLevel,& - ' of load case ', currentLoadCase,'/',size(loadCases) + ' of load case ', l,'/',size(loadCases) write(incInfo,'(4(a,i0))') & 'Increment ',totalIncsCounter,'/',sum(loadCases%incs),& '-', stepFraction,'/',subStepFactor**cutBackLevel @@ -383,14 +359,14 @@ program DAMASK_grid !-------------------------------------------------------------------------------------------------- ! forward fields do field = 1, nActiveFields - select case(loadCases(currentLoadCase)%ID(field)) + select case(loadCases(l)%ID(field)) case(FIELD_MECH_ID) call mech_forward (& cutBack,guess,timeinc,timeIncOld,remainingLoadCaseTime, & - deformation_BC = loadCases(currentLoadCase)%deformation, & - stress_BC = loadCases(currentLoadCase)%stress, & - rotation_BC = loadCases(currentLoadCase)%rot) - + deformation_BC = loadCases(l)%deformation, & + stress_BC = loadCases(l)%stress, & + rotation_BC = loadCases(l)%rot) + case(FIELD_THERMAL_ID); call grid_thermal_spectral_forward(cutBack) case(FIELD_DAMAGE_ID); call grid_damage_spectral_forward(cutBack) end select @@ -403,7 +379,7 @@ program DAMASK_grid stagIterate = .true. do while (stagIterate) do field = 1, nActiveFields - select case(loadCases(currentLoadCase)%ID(field)) + select case(loadCases(l)%ID(field)) case(FIELD_MECH_ID) solres(field) = mech_solution(incInfo) case(FIELD_THERMAL_ID) @@ -411,9 +387,9 @@ program DAMASK_grid case(FIELD_DAMAGE_ID) solres(field) = grid_damage_spectral_solution(timeinc) end select - + if (.not. solres(field)%converged) exit ! no solution found - + enddo stagIter = stagIter + 1 stagIterate = stagIter < stagItMax & @@ -447,38 +423,38 @@ program DAMASK_grid if (worldrank == 0) close(statUnit) call quit(0) ! quit endif - + enddo subStepLooping - + cutBackLevel = max(0, cutBackLevel - 1) ! try half number of subincs next inc - + if (all(solres(:)%converged)) then print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' converged' else print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' NOT converged' endif; flush(IO_STDOUT) - - if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0) then ! at output frequency + + if (mod(inc,loadCases(l)%outputFrequency) == 0) then ! at output frequency print'(1/,a)', ' ... writing results to file ......................................' flush(IO_STDOUT) call CPFEM_results(totalIncsCounter,time) endif - if (mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0) then + if (mod(inc,loadCases(l)%restartFrequency) == 0) then call mech_restartWrite call CPFEM_restartWrite endif endif skipping - + enddo incLooping - + enddo loadCaseLooping - - + + !-------------------------------------------------------------------------------------------------- ! report summary of whole calculation print'(/,a)', ' ###########################################################################' if (worldrank == 0) close(statUnit) - + call quit(0) ! no complains ;) - + end program DAMASK_grid diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90 index 11d278219..77047a317 100644 --- a/src/grid/spectral_utilities.f90 +++ b/src/grid/spectral_utilities.f90 @@ -82,15 +82,15 @@ module spectral_utilities end type tSolutionState type, public :: tBoundaryCondition !< set of parameters defining a boundary condition - real(pReal), dimension(3,3) :: values = 0.0_pReal - logical, dimension(3,3) :: mask = .false. - character(len=pStringLen) :: myType = 'None' + real(pReal), dimension(3,3) :: values = 0.0_pReal + logical, dimension(3,3) :: mask = .false. + character(len=:), allocatable :: myType end type tBoundaryCondition type, public :: tLoadCase type(rotation) :: rot !< rotation of BC type(tBoundaryCondition) :: stress, & !< stress BC - deformation !< deformation BC (dot_F or L) + deformation !< deformation BC (dot_F, F, or L) real(pReal) :: time !< length of increment integer :: incs, & !< number of increments outputfrequency, & !< frequency of result writes