diff --git a/PRIVATE b/PRIVATE index 174ecac2d..72c581038 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 174ecac2d3ab7596bdb60184d6bb9e1a52cb7378 +Subproject commit 72c58103860e127d37ccf3a06827331de29406ca diff --git a/examples/config/Phase_DisloUCLA_Tungsten.config b/examples/config/Phase_DisloUCLA_Tungsten.config deleted file mode 100644 index 1eef32577..000000000 --- a/examples/config/Phase_DisloUCLA_Tungsten.config +++ /dev/null @@ -1,42 +0,0 @@ -[Tungsten] -elasticity hooke -plasticity disloucla - -(output) edge_density -(output) dipole_density -(output) shear_rate_slip -(output) accumulated_shear_slip -(output) resolved_stress_slip -(output) threshold_stress_slip - -grainsize 2.7e-5 # Average grain size [m] 2.0e-5 -SolidSolutionStrength 0.0 # Strength due to elements in solid solution - -### Dislocation glide parameters ### -#per family -Nslip 12 -slipburgers 2.72e-10 # Burgers vector of slip system [m] -rhoedge0 1.0e12 # Initial edge dislocation density [m/m**3] -rhoedgedip0 1.0 # Initial edged dipole dislocation density [m/m**3] -Qedge 2.61154e-19 # Activation energy for dislocation glide [J], 1.63 eV -v0 1 # Initial glide velocity [m/s] -p_slip 0.86 # p-exponent in glide velocity -q_slip 1.69 # q-exponent in glide velocity -tau_peierls 2.03e9 # peierls stress [Pa] - -#mobility law -kink_height 2.567e-10 # kink height sqrt(6)/3*lattice_parameter [m] -omega 9.1e11 # attemp frequency (from kMC paper) [s^(-1)] -kink_width 29.95e-10 # kink pair width ~ 11 b (kMC paper) [m] -dislolength 78e-10 # dislocation length (ideally lambda) [m] initial value 11b -friction_coeff 8.3e-5 # friction coeff. B [Pa*s] - -#hardening -dipoleformationfactor 0 # to have hardening due to dipole formation off -CLambdaSlip 10.0 # Adj. parameter controlling dislocation mean free path -D0 4.0e-5 # Vacancy diffusion prefactor [m**2/s] -Qsd 4.5e-19 # Activation energy for climb [J] -Catomicvolume 1.0 # Adj. parameter controlling the atomic volume [in b] -Cedgedipmindistance 1.0 # Adj. parameter controlling the minimum dipole distance [in b] -interaction_slipslip 0.009 0.72 0.009 0.05 0.05 0.06 0.09 -nonschmid_coefficients 0.938 0.71 4.43 0.0 0.0 0.0 diff --git a/examples/config/Phase_Dislotungsten_W.yaml b/examples/config/Phase_Dislotungsten_W.yaml new file mode 100644 index 000000000..bf8796cfa --- /dev/null +++ b/examples/config/Phase_Dislotungsten_W.yaml @@ -0,0 +1,26 @@ +type: dislotungsten + +N_sl: [12] + +rho_mob_0: [1.0e+9] +rho_dip_0: [1.0] + +nu_a: [9.1e+11] +b_sl: [2.72e-10] +Delta_H_kp,0: [2.61154e-19] # 1.63 eV, Delta_H0 + +tau_Peierls: [2.03e+9] +p_sl: [0.86] +q_sl: [1.69] +h: [2.566e-10] +w: [2.992e-09] +B: [8.3e-5] +D_a: 1.0 # d_edge + +# climb (disabled) +D_0: 0.0 +Q_cl: 0.0 +V_cl: [0.0] + +h_sl-sl: [0.009, 0.72, 0.009, 0.05, 0.05, 0.06, 0.09] +a_nonSchmid: [0.938, 0.71, 4.43] diff --git a/examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml b/examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml index fe51585be..6c19b9f93 100644 --- a/examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml +++ b/examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml @@ -6,7 +6,7 @@ b_sl: [2.56e-10] rho_mob_0: [1.0e+12] rho_dip_0: [1.0] v_0: [1.0e+4] -Q_s: [3.7e-19] +Q_sl: [3.7e-19] p_sl: [1.0] q_sl: [1.0] tau_0: [1.5e+8] diff --git a/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml b/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml index 5478aa869..362797d0b 100644 --- a/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml +++ b/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml @@ -11,7 +11,7 @@ b_sl: [2.49e-10, 2.49e-10] rho_mob_0: [2.81e12, 2.8e+12] rho_dip_0: [1.0, 1.0] # not given v_0: [1.4e+3, 1.4e+3] -Q_s: [1.57e-19, 1.57e-19] # Delta_F +Q_sl: [1.57e-19, 1.57e-19] # Delta_F tau_0: [454.e+6, 454.e+6] p_sl: [0.325, 0.325] q_sl: [1.55, 1.55] @@ -19,6 +19,5 @@ i_sl: [23.3, 23.3] D_a: 7.4 # C_anni B: [0.001, 0.001] h_sl-sl: [0.1, 0.72, 0.1, 0.053, 0.053, 0.073, 0.137, 0.72, 0.72, 0.053, 0.053, 0.053, 0.053, 0.073, 0.073, 0.073, 0.073, 0.073, 0.073, 0.137, 0.073, 0.073, 0.137, 0.073] -D_0: 4.0e-05 Q_cl: 5.4e-19 # no recovery! D: 40.e-6 # estimated diff --git a/examples/config/Phase_Phenopowerlaw_Magnesium.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml similarity index 65% rename from examples/config/Phase_Phenopowerlaw_Magnesium.yaml rename to examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml index 4d4b9eb8e..b29075173 100644 --- a/examples/config/Phase_Phenopowerlaw_Magnesium.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml @@ -1,20 +1,29 @@ -N_sl: [3, 3, 0, 6, 0, 6] -N_tw: [6, 0, 0, 6] -h_0_tw-tw: 50.0e+6 -h_0_sl-sl: 500.0e+6 -h_0_tw-sl: 150.0e+6 -h_sl-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] -h_tw-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] -h_sl-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] -h_tw-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] -output: [xi_sl, xi_tw] type: phenopowerlaw -xi_0_sl: [10.e+6, 55.e+6, 0., 60.e+6, 0., 60.e+6] +references: + - F. Wang et al., + Acta Materialia 80:77-93, 2014, + https://doi.org/10.1016/j.actamat.2014.07.048 + +output: [xi_sl, xi_tw] + +N_sl: [3, 3, 0, 6, 0, 6] # basal, 1. prism, -, 1. pyr, -, 2. pyr +N_tw: [6, 0, 6] # tension, -, compression + +xi_0_sl: [10.e+6, 55.e+6, 0., 60.e+6, 0., 60.e+6] xi_inf_sl: [40.e+6, 135.e+6, 0., 150.e+6, 0., 150.e+6] -xi_0_tw: [40.e+6, 0., 0., 60.e+6] +xi_0_tw: [40.e+6, 0., 60.e+6] + a_sl: 2.25 dot_gamma_0_sl: 0.001 dot_gamma_0_tw: 0.001 n_sl: 20 n_tw: 20 f_sat_sl-tw: 10.0 + +h_0_sl-sl: 500.0e+6 +h_0_tw-tw: 50.0e+6 +h_0_tw-sl: 150.0e+6 +h_sl-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] +h_tw-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] +h_tw-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] +h_sl-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml index 5e05206df..804cf4541 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml @@ -7,14 +7,17 @@ references: Acta Materialia 132:598-610, 2017, https://doi.org/10.1016/j.actamat.2017.05.015 output: [gamma_sl] -N_sl: [3, 3, 0, 0, 12] + +N_sl: [3, 3, 0, 0, 12] # basal, 1. prism, -, -, 2. pyr n_sl: 20 a_sl: 2.0 dot_gamma_0_sl: 0.001 h_0_sl-sl: 200.e+6 + # C. Zambaldi et al.: xi_0_sl: [349.e+6, 150.e+6, 0.0, 0.0, 1107.e+6] xi_inf_sl: [568.e+6, 150.e+7, 0.0, 0.0, 3420.e+6] # L. Wang et al. : # xi_0_sl: [127.e+6, 96.e+6, 0.0, 0.0, 240.e+6] + h_sl-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] diff --git a/examples/mesh/tensionZ.load b/examples/mesh/tensionZ.load index eb9a7c426..b3588daef 100644 --- a/examples/mesh/tensionZ.load +++ b/examples/mesh/tensionZ.load @@ -1,11 +1,11 @@ #initial elastic step -$Loadcase 1 time 0.0005 incs 1 frequency 5 +$Loadcase 1 t 0.0005 N 1 f_out 5 Face 1 X 0.01 Face 2 X 0.0 Face 2 Y 0.0 Face 2 Z 0.0 $EndLoadcase -$Loadcase 2 time 10.0 incs 200 frequency 5 +$Loadcase 2 t 10.0 N 200 f_out 5 Face 1 X 0.01 Face 2 X 0.0 Face 2 Y 0.0 diff --git a/python/damask/VERSION b/python/damask/VERSION index 026bbcf9f..13d57229b 100644 --- a/python/damask/VERSION +++ b/python/damask/VERSION @@ -1 +1 @@ -v3.0.0-alpha4-137-gb69b85754 +v3.0.0-alpha4-182-gac6d31b1f diff --git a/src/YAML_types.f90 b/src/YAML_types.f90 index 45907fbae..8f81923a8 100644 --- a/src/YAML_types.f90 +++ b/src/YAML_types.f90 @@ -849,7 +849,7 @@ function tNode_get_byKey_as1dFloat(self,k,defaultVal,requiredSize) result(nodeAs if (self%contains(k)) then node => self%get(k) - select type(self) + select type(node) class is(tList) list => node%asList() nodeAs1dFloat = list%as1dFloat() @@ -872,11 +872,12 @@ end function tNode_get_byKey_as1dFloat !-------------------------------------------------------------------------------------------------- !> @brief Access by key and convert to float array (2D) !-------------------------------------------------------------------------------------------------- -function tNode_get_byKey_as2dFloat(self,k,defaultVal) result(nodeAs2dFloat) +function tNode_get_byKey_as2dFloat(self,k,defaultVal,requiredShape) result(nodeAs2dFloat) class(tNode), intent(in), target :: self character(len=*), intent(in) :: k real(pReal), intent(in), dimension(:,:), optional :: defaultVal + integer, intent(in), dimension(2), optional :: requiredShape real(pReal), dimension(:,:), allocatable :: nodeAs2dFloat @@ -898,6 +899,10 @@ function tNode_get_byKey_as2dFloat(self,k,defaultVal) result(nodeAs2dFloat) call IO_error(143,ext_msg=k) endif + if (present(requiredShape)) then + if (any(requiredShape /= shape(nodeAs2dFloat))) call IO_error(146,ext_msg=k) + endif + end function tNode_get_byKey_as2dFloat diff --git a/src/math.f90 b/src/math.f90 index 36fe91bac..a48f44b93 100644 --- a/src/math.f90 +++ b/src/math.f90 @@ -545,19 +545,6 @@ pure function math_symmetric33(m) end function math_symmetric33 -!-------------------------------------------------------------------------------------------------- -!> @brief symmetrize a 6x6 matrix -!-------------------------------------------------------------------------------------------------- -pure function math_symmetric66(m) - - real(pReal), dimension(6,6) :: math_symmetric66 - real(pReal), dimension(6,6), intent(in) :: m - - math_symmetric66 = 0.5_pReal * (m + transpose(m)) - -end function math_symmetric66 - - !-------------------------------------------------------------------------------------------------- !> @brief skew part of a 3x3 matrix !-------------------------------------------------------------------------------------------------- diff --git a/src/mesh/DAMASK_mesh.f90 b/src/mesh/DAMASK_mesh.f90 index 342dec5c0..a8446d9fa 100644 --- a/src/mesh/DAMASK_mesh.f90 +++ b/src/mesh/DAMASK_mesh.f90 @@ -22,6 +22,15 @@ program DAMASK_mesh implicit none + type :: tLoadCase + real(pReal) :: time = 0.0_pReal !< length of increment + integer :: incs = 0, & !< number of increments + outputfrequency = 1 !< frequency of result writes + logical :: followFormerTrajectory = .true. !< follow trajectory of former loadcase + integer, allocatable, dimension(:) :: faceID + type(tFieldBC), allocatable, dimension(:) :: fieldBC + end type tLoadCase + !-------------------------------------------------------------------------------------------------- ! variables related to information from load case and geom file integer, allocatable, dimension(:) :: chunkPos ! this is longer than needed for geometry parsing @@ -68,7 +77,7 @@ program DAMASK_mesh type(tLoadCase), allocatable, dimension(:) :: loadCases !< array of all load cases type(tSolutionState), allocatable, dimension(:) :: solres - PetscInt :: faceSet, currentFaceSet, field, dimPlex + PetscInt :: faceSet, currentFaceSet, dimPlex PetscErrorCode :: ierr integer(kind(COMPONENT_UNDEFINED_ID)) :: ID external :: & @@ -91,8 +100,7 @@ program DAMASK_mesh ! reading basic information from load case file and allocate data structure containing load cases call DMGetDimension(geomMesh,dimPlex,ierr) !< dimension of mesh (2D or 3D) CHKERRA(ierr) - nActiveFields = 1 - allocate(solres(nActiveFields)) + allocate(solres(1)) !-------------------------------------------------------------------------------------------------- ! reading basic information from load case file and allocate data structure containing load cases @@ -103,8 +111,8 @@ program DAMASK_mesh chunkPos = IO_stringPos(line) do i = 1, chunkPos(1) ! reading compulsory parameters for loadcase - select case (IO_lc(IO_stringValue(line,chunkPos,i))) - case('$loadcase') + select case (IO_stringValue(line,chunkPos,i)) + case('$Loadcase') N_def = N_def + 1 end select enddo ! count all identifiers to allocate memory and do sanity check @@ -114,32 +122,26 @@ program DAMASK_mesh allocate(loadCases(N_def)) do i = 1, size(loadCases) - allocate(loadCases(i)%fieldBC(nActiveFields)) - field = 1 - loadCases(i)%fieldBC(field)%ID = FIELD_MECH_ID + allocate(loadCases(i)%fieldBC(1)) + loadCases(i)%fieldBC(1)%ID = FIELD_MECH_ID enddo do i = 1, size(loadCases) - do field = 1, nActiveFields - select case (loadCases(i)%fieldBC(field)%ID) - case(FIELD_MECH_ID) - loadCases(i)%fieldBC(field)%nComponents = dimPlex !< X, Y (, Z) displacements - allocate(loadCases(i)%fieldBC(field)%componentBC(loadCases(i)%fieldBC(field)%nComponents)) - do component = 1, loadCases(i)%fieldBC(field)%nComponents - select case (component) - case (1) - loadCases(i)%fieldBC(field)%componentBC(component)%ID = COMPONENT_MECH_X_ID - case (2) - loadCases(i)%fieldBC(field)%componentBC(component)%ID = COMPONENT_MECH_Y_ID - case (3) - loadCases(i)%fieldBC(field)%componentBC(component)%ID = COMPONENT_MECH_Z_ID - end select - enddo + loadCases(i)%fieldBC(1)%nComponents = dimPlex !< X, Y (, Z) displacements + allocate(loadCases(i)%fieldBC(1)%componentBC(loadCases(i)%fieldBC(1)%nComponents)) + do component = 1, loadCases(i)%fieldBC(1)%nComponents + select case (component) + case (1) + loadCases(i)%fieldBC(1)%componentBC(component)%ID = COMPONENT_MECH_X_ID + case (2) + loadCases(i)%fieldBC(1)%componentBC(component)%ID = COMPONENT_MECH_Y_ID + case (3) + loadCases(i)%fieldBC(1)%componentBC(component)%ID = COMPONENT_MECH_Z_ID end select - do component = 1, loadCases(i)%fieldBC(field)%nComponents - allocate(loadCases(i)%fieldBC(field)%componentBC(component)%Value(mesh_Nboundaries), source = 0.0_pReal) - allocate(loadCases(i)%fieldBC(field)%componentBC(component)%Mask (mesh_Nboundaries), source = .false.) - enddo + enddo + do component = 1, loadCases(i)%fieldBC(1)%nComponents + allocate(loadCases(i)%fieldBC(1)%componentBC(component)%Value(mesh_Nboundaries), source = 0.0_pReal) + allocate(loadCases(i)%fieldBC(1)%componentBC(component)%Mask (mesh_Nboundaries), source = .false.) enddo enddo @@ -151,52 +153,45 @@ program DAMASK_mesh chunkPos = IO_stringPos(line) do i = 1, chunkPos(1) - select case (IO_lc(IO_stringValue(line,chunkPos,i))) + select case (IO_stringValue(line,chunkPos,i)) !-------------------------------------------------------------------------------------------------- ! loadcase information - case('$loadcase') + case('$Loadcase') currentLoadCase = IO_intValue(line,chunkPos,i+1) - case('face') + case('Face') currentFace = IO_intValue(line,chunkPos,i+1) currentFaceSet = -1 do faceSet = 1, mesh_Nboundaries if (mesh_boundaries(faceSet) == currentFace) currentFaceSet = faceSet enddo if (currentFaceSet < 0) call IO_error(error_ID = 837, ext_msg = 'invalid BC') - case('t','time','delta') ! increment time + case('t') loadCases(currentLoadCase)%time = IO_floatValue(line,chunkPos,i+1) - case('n','incs','increments','steps') ! number of increments + case('N') loadCases(currentLoadCase)%incs = IO_intValue(line,chunkPos,i+1) - case('logincs','logincrements','logsteps') ! number of increments (switch to log time scaling) - loadCases(currentLoadCase)%incs = IO_intValue(line,chunkPos,i+1) - loadCases(currentLoadCase)%logscale = 1 - case('freq','frequency','outputfreq') ! frequency of result writings + case('f_out') loadCases(currentLoadCase)%outputfrequency = IO_intValue(line,chunkPos,i+1) - case('guessreset','dropguessing') + case('estimate_rate') loadCases(currentLoadCase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory !-------------------------------------------------------------------------------------------------- ! boundary condition information - case('x','y','z') - select case(IO_lc(IO_stringValue(line,chunkPos,i))) - case('x') + case('X','Y','Z') + select case(IO_stringValue(line,chunkPos,i)) + case('X') ID = COMPONENT_MECH_X_ID - case('y') + case('Y') ID = COMPONENT_MECH_Y_ID - case('z') + case('Z') ID = COMPONENT_MECH_Z_ID end select - do field = 1, nActiveFields - if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_MECH_ID) then - do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents - if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == ID) then - loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & - .true. - loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & - IO_floatValue(line,chunkPos,i+1) - endif - enddo + do component = 1, loadcases(currentLoadCase)%fieldBC(1)%nComponents + if (loadCases(currentLoadCase)%fieldBC(1)%componentBC(component)%ID == ID) then + loadCases(currentLoadCase)%fieldBC(1)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(1)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1) endif enddo end select @@ -212,21 +207,16 @@ program DAMASK_mesh print'(a,i0)', ' load case: ', currentLoadCase if (.not. loadCases(currentLoadCase)%followFormerTrajectory) & print'(a)', ' drop guessing along trajectory' - do field = 1, nActiveFields - select case (loadCases(currentLoadCase)%fieldBC(field)%ID) - case(FIELD_MECH_ID) - print'(a)', ' Field '//trim(FIELD_MECH_label) + print'(a)', ' Field '//trim(FIELD_MECH_label) - end select - do faceSet = 1, mesh_Nboundaries - do component = 1, loadCases(currentLoadCase)%fieldBC(field)%nComponents - if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask(faceSet)) & - print'(a,i2,a,i2,a,f12.7)', ' Face ', mesh_boundaries(faceSet), & - ' Component ', component, & - ' Value ', loadCases(currentLoadCase)%fieldBC(field)% & - componentBC(component)%Value(faceSet) - enddo - enddo + do faceSet = 1, mesh_Nboundaries + do component = 1, loadCases(currentLoadCase)%fieldBC(1)%nComponents + if (loadCases(currentLoadCase)%fieldBC(1)%componentBC(component)%Mask(faceSet)) & + print'(a,i2,a,i2,a,f12.7)', ' Face ', mesh_boundaries(faceSet), & + ' Component ', component, & + ' Value ', loadCases(currentLoadCase)%fieldBC(1)% & + componentBC(component)%Value(faceSet) + enddo enddo print'(a,f12.6)', ' time: ', loadCases(currentLoadCase)%time if (loadCases(currentLoadCase)%incs < 1) errorID = 835 ! non-positive incs count @@ -240,12 +230,7 @@ program DAMASK_mesh !-------------------------------------------------------------------------------------------------- ! doing initialization depending on active solvers call FEM_Utilities_init - do field = 1, nActiveFields - select case (loadCases(1)%fieldBC(field)%ID) - case(FIELD_MECH_ID) - call FEM_mechanical_init(loadCases(1)%fieldBC(field)) - end select - enddo + call FEM_mechanical_init(loadCases(1)%fieldBC(1)) if (worldrank == 0) then open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE') @@ -266,32 +251,14 @@ program DAMASK_mesh !-------------------------------------------------------------------------------------------------- ! forwarding time timeIncOld = timeinc ! last timeinc that brought former inc to an end - if (loadCases(currentLoadCase)%logscale == 0) then ! linear scale - timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal) - else - if (currentLoadCase == 1) then ! 1st load case of logarithmic scale - if (inc == 1) then ! 1st inc of 1st load case of logarithmic scale - timeinc = loadCases(1)%time*(2.0_pReal**real( 1-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd - else ! not-1st inc of 1st load case of logarithmic scale - timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1-loadCases(1)%incs ,pReal)) - endif - 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))) - endif - endif + timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal) timeinc = timeinc * real(subStepFactor,pReal)**real(-cutBackLevel,pReal) ! depending on cut back level, decrease time step - - - stepFraction = 0 ! fraction scaled by stepFactor**cutLevel + stepFraction = 0 ! fraction scaled by stepFactor**cutLevel subStepLooping: do while (stepFraction < subStepFactor**cutBackLevel) remainingLoadCaseTime = loadCases(currentLoadCase)%time+time0 - time - time = time + timeinc ! forward target time - stepFraction = stepFraction + 1 ! count step + time = time + timeinc ! forward target time + stepFraction = stepFraction + 1 ! count step !-------------------------------------------------------------------------------------------------- ! report begin of new step @@ -306,33 +273,16 @@ program DAMASK_mesh '-',stepFraction, '/', subStepFactor**cutBackLevel flush(IO_STDOUT) -!-------------------------------------------------------------------------------------------------- -! forward fields - do field = 1, nActiveFields - select case (loadCases(currentLoadCase)%fieldBC(field)%ID) - case(FIELD_MECH_ID) - call FEM_mechanical_forward (& - guess,timeinc,timeIncOld,loadCases(currentLoadCase)%fieldBC(field)) - - end select - enddo + call FEM_mechanical_forward(guess,timeinc,timeIncOld,loadCases(currentLoadCase)%fieldBC(1)) !-------------------------------------------------------------------------------------------------- ! solve fields stagIter = 0 stagIterate = .true. do while (stagIterate) - do field = 1, nActiveFields - select case (loadCases(currentLoadCase)%fieldBC(field)%ID) - case(FIELD_MECH_ID) - solres(field) = FEM_mechanical_solution (& - incInfo,timeinc,timeIncOld,loadCases(currentLoadCase)%fieldBC(field)) + solres(1) = FEM_mechanical_solution(incInfo,timeinc,timeIncOld,loadCases(currentLoadCase)%fieldBC(1)) + if(.not. solres(1)%converged) exit - end select - - if(.not. solres(field)%converged) exit ! no solution found - - enddo stagIter = stagIter + 1 stagIterate = stagIter < stagItMax & .and. all(solres(:)%converged) & diff --git a/src/mesh/FEM_quadrature.f90 b/src/mesh/FEM_quadrature.f90 index ed0bbef9a..0c470ca6b 100644 --- a/src/mesh/FEM_quadrature.f90 +++ b/src/mesh/FEM_quadrature.f90 @@ -9,7 +9,7 @@ module FEM_quadrature private integer, parameter :: & - maxOrder = 5 !< current max interpolation set at cubic (intended to be arbitrary) + maxOrder = 5 !< maximum integration order real(pReal), dimension(2,3), parameter :: & triangle = reshape([-1.0_pReal, -1.0_pReal, & 1.0_pReal, -1.0_pReal, & @@ -20,8 +20,12 @@ module FEM_quadrature -1.0_pReal, 1.0_pReal, -1.0_pReal, & -1.0_pReal, -1.0_pReal, 1.0_pReal], shape=[3,4]) + type :: group_float !< variable length datatype + real(pReal), dimension(:), allocatable :: p + end type group_float + integer, dimension(2:3,maxOrder), public, protected :: & - FEM_nQuadrature !< number of quadrature points for a given spatial dimension(2-3) and interpolation order(1-maxOrder) + FEM_nQuadrature !< number of quadrature points for spatial dimension(2-3) and interpolation order (1-maxOrder) type(group_float), dimension(2:3,maxOrder), public, protected :: & FEM_quadrature_weights, & !< quadrature weights for each quadrature rule FEM_quadrature_points !< quadrature point coordinates (in simplical system) for each quadrature rule @@ -35,145 +39,146 @@ contains !-------------------------------------------------------------------------------------------------- !> @brief initializes FEM interpolation data !-------------------------------------------------------------------------------------------------- -subroutine FEM_quadrature_init +subroutine FEM_quadrature_init() print'(/,a)', ' <<<+- FEM_quadrature init -+>>>'; flush(6) + print*, 'L. Zhang et al., Journal of Computational Mathematics 27(1):89-96, 2009' + print*, 'https://www.jstor.org/stable/43693493' + !-------------------------------------------------------------------------------------------------- ! 2D linear FEM_nQuadrature(2,1) = 1 - allocate(FEM_quadrature_weights(2,1)%p(1)) - FEM_quadrature_weights(2,1)%p(1) = 1.0_pReal + allocate(FEM_quadrature_weights(2,1)%p(FEM_nQuadrature(2,1))) + FEM_quadrature_weights(2,1)%p(1) = 1._pReal - allocate(FEM_quadrature_points (2,1)%p(2)) - FEM_quadrature_points (2,1)%p(1:2) = permutationStar3([1.0_pReal/3.0_pReal]) + FEM_quadrature_points (2,1)%p = permutationStar3([1._pReal/3._pReal]) !-------------------------------------------------------------------------------------------------- ! 2D quadratic FEM_nQuadrature(2,2) = 3 - allocate(FEM_quadrature_weights(2,2)%p(3)) - FEM_quadrature_weights(2,2)%p(1:3) = 1.0_pReal/3.0_pReal + allocate(FEM_quadrature_weights(2,2)%p(FEM_nQuadrature(2,2))) + FEM_quadrature_weights(2,2)%p(1:3) = 1._pReal/3._pReal - allocate(FEM_quadrature_points (2,2)%p(6)) - FEM_quadrature_points (2,2)%p(1:6) = permutationStar21([1.0_pReal/6.0_pReal]) + FEM_quadrature_points (2,2)%p = permutationStar21([1._pReal/6._pReal]) !-------------------------------------------------------------------------------------------------- ! 2D cubic FEM_nQuadrature(2,3) = 6 - allocate(FEM_quadrature_weights(2,3)%p(6)) - FEM_quadrature_weights(2,3)%p(1:3) = 0.22338158967801146570_pReal - FEM_quadrature_weights(2,3)%p(4:6) = 0.10995174365532186764_pReal + allocate(FEM_quadrature_weights(2,3)%p(FEM_nQuadrature(2,3))) + FEM_quadrature_weights(2,3)%p(1:3) = 2.2338158967801147e-1_pReal + FEM_quadrature_weights(2,3)%p(4:6) = 1.0995174365532187e-1_pReal - allocate(FEM_quadrature_points (2,3)%p(12)) - FEM_quadrature_points (2,3)%p(1:6) = permutationStar21([0.44594849091596488632_pReal]) - FEM_quadrature_points (2,3)%p(7:12)= permutationStar21([0.091576213509770743460_pReal]) + FEM_quadrature_points (2,3)%p = [ & + permutationStar21([4.4594849091596489e-1_pReal]), & + permutationStar21([9.157621350977074e-2_pReal]) ] !-------------------------------------------------------------------------------------------------- ! 2D quartic FEM_nQuadrature(2,4) = 12 - allocate(FEM_quadrature_weights(2,4)%p(12)) - FEM_quadrature_weights(2,4)%p(1:3) = 0.11678627572638_pReal - FEM_quadrature_weights(2,4)%p(4:6) = 0.05084490637021_pReal - FEM_quadrature_weights(2,4)%p(7:12) = 0.08285107561837_pReal + allocate(FEM_quadrature_weights(2,4)%p(FEM_nQuadrature(2,4))) + FEM_quadrature_weights(2,4)%p(1:3) = 1.1678627572637937e-1_pReal + FEM_quadrature_weights(2,4)%p(4:6) = 5.0844906370206817e-2_pReal + FEM_quadrature_weights(2,4)%p(7:12) = 8.285107561837358e-2_pReal - allocate(FEM_quadrature_points (2,4)%p(24)) - FEM_quadrature_points (2,4)%p(1:6) = permutationStar21([0.24928674517091_pReal]) - FEM_quadrature_points (2,4)%p(7:12) = permutationStar21([0.06308901449150_pReal]) - FEM_quadrature_points (2,4)%p(13:24)= permutationStar111([0.31035245103378_pReal, 0.63650249912140_pReal]) + FEM_quadrature_points (2,4)%p = [ & + permutationStar21([2.4928674517091042e-1_pReal]), & + permutationStar21([6.308901449150223e-2_pReal]), & + permutationStar111([3.1035245103378440e-1_pReal, 5.3145049844816947e-2_pReal]) ] !-------------------------------------------------------------------------------------------------- ! 2D quintic FEM_nQuadrature(2,5) = 16 - allocate(FEM_quadrature_weights(2,5)%p(16)) - FEM_quadrature_weights(2,5)%p(1 ) = 0.14431560767779_pReal - FEM_quadrature_weights(2,5)%p(2:4) = 0.09509163426728_pReal - FEM_quadrature_weights(2,5)%p(5:7) = 0.10321737053472_pReal - FEM_quadrature_weights(2,5)%p(8:10) = 0.03245849762320_pReal - FEM_quadrature_weights(2,5)%p(11:16)= 0.02723031417443_pReal + allocate(FEM_quadrature_weights(2,5)%p(FEM_nQuadrature(2,5))) + FEM_quadrature_weights(2,5)%p(1:1) = 1.4431560767778717e-1_pReal + FEM_quadrature_weights(2,5)%p(2:4) = 9.509163426728463e-2_pReal + FEM_quadrature_weights(2,5)%p(5:7) = 1.0321737053471825e-1_pReal + FEM_quadrature_weights(2,5)%p(8:10) = 3.2458497623198080e-2_pReal + FEM_quadrature_weights(2,5)%p(11:16) = 2.7230314174434994e-2_pReal - allocate(FEM_quadrature_points (2,5)%p(32)) - FEM_quadrature_points (2,5)%p(1:2) = permutationStar3([0.33333333333333_pReal]) - FEM_quadrature_points (2,5)%p(3:8) = permutationStar21([0.45929258829272_pReal]) - FEM_quadrature_points (2,5)%p(9:14) = permutationStar21([0.17056930775176_pReal]) - FEM_quadrature_points (2,5)%p(15:20)= permutationStar21([0.05054722831703_pReal]) - FEM_quadrature_points (2,5)%p(21:32)= permutationStar111([0.26311282963464_pReal, 0.72849239295540_pReal]) + FEM_quadrature_points (2,5)%p = [ & + permutationStar3([1._pReal/3._pReal]), & + permutationStar21([4.5929258829272316e-1_pReal]), & + permutationStar21([1.705693077517602e-1_pReal]), & + permutationStar21([5.0547228317030975e-2_pReal]), & + permutationStar111([2.631128296346381e-1_pReal, 8.3947774099576053e-2_pReal]) ] !-------------------------------------------------------------------------------------------------- ! 3D linear FEM_nQuadrature(3,1) = 1 - allocate(FEM_quadrature_weights(3,1)%p(1)) - FEM_quadrature_weights(3,1)%p(1) = 1.0_pReal + allocate(FEM_quadrature_weights(3,1)%p(FEM_nQuadrature(3,1))) + FEM_quadrature_weights(3,1)%p(1) = 1.0_pReal - allocate(FEM_quadrature_points (3,1)%p(3)) - FEM_quadrature_points (3,1)%p(1:3)= permutationStar4([0.25_pReal]) + FEM_quadrature_points (3,1)%p = permutationStar4([0.25_pReal]) !-------------------------------------------------------------------------------------------------- ! 3D quadratic FEM_nQuadrature(3,2) = 4 - allocate(FEM_quadrature_weights(3,2)%p(4)) + allocate(FEM_quadrature_weights(3,2)%p(FEM_nQuadrature(3,2))) FEM_quadrature_weights(3,2)%p(1:4) = 0.25_pReal - allocate(FEM_quadrature_points (3,2)%p(12)) - FEM_quadrature_points (3,2)%p(1:12)= permutationStar31([0.13819660112501051518_pReal]) + FEM_quadrature_points (3,2)%p = permutationStar31([1.3819660112501052e-1_pReal]) !-------------------------------------------------------------------------------------------------- ! 3D cubic FEM_nQuadrature(3,3) = 14 - allocate(FEM_quadrature_weights(3,3)%p(14)) - FEM_quadrature_weights(3,3)%p(5:8) = 0.11268792571801585080_pReal - FEM_quadrature_weights(3,3)%p(1:4) = 0.073493043116361949544_pReal - FEM_quadrature_weights(3,3)%p(9:14) = 0.042546020777081466438_pReal + allocate(FEM_quadrature_weights(3,3)%p(FEM_nQuadrature(3,3))) + FEM_quadrature_weights(3,3)%p(1:4) = 7.3493043116361949e-2_pReal + FEM_quadrature_weights(3,3)%p(5:8) = 1.1268792571801585e-1_pReal + FEM_quadrature_weights(3,3)%p(9:14) = 4.2546020777081467e-2_pReal - allocate(FEM_quadrature_points (3,3)%p(42)) - FEM_quadrature_points (3,3)%p(1:12) = permutationStar31([0.092735250310891226402_pReal]) - FEM_quadrature_points (3,3)%p(13:24)= permutationStar31([0.31088591926330060980_pReal]) - FEM_quadrature_points (3,3)%p(25:42)= permutationStar22([0.045503704125649649492_pReal]) + FEM_quadrature_points (3,3)%p = [ & + permutationStar31([9.273525031089123e-2_pReal]), & + permutationStar31([3.108859192633006e-1_pReal]), & + permutationStar22([4.5503704125649649e-2_pReal]) ] !-------------------------------------------------------------------------------------------------- -! 3D quartic +! 3D quartic (lower precision/unknown source) FEM_nQuadrature(3,4) = 35 - allocate(FEM_quadrature_weights(3,4)%p(35)) - FEM_quadrature_weights(3,4)%p(1:4) = 0.0021900463965388_pReal - FEM_quadrature_weights(3,4)%p(5:16) = 0.0143395670177665_pReal - FEM_quadrature_weights(3,4)%p(17:22) = 0.0250305395686746_pReal - FEM_quadrature_weights(3,4)%p(23:34) = 0.0479839333057554_pReal - FEM_quadrature_weights(3,4)%p(35) = 0.0931745731195340_pReal + allocate(FEM_quadrature_weights(3,4)%p(FEM_nQuadrature(3,4))) + FEM_quadrature_weights(3,4)%p(1:4) = 0.0021900463965388_pReal + FEM_quadrature_weights(3,4)%p(5:16) = 0.0143395670177665_pReal + FEM_quadrature_weights(3,4)%p(17:22) = 0.0250305395686746_pReal + FEM_quadrature_weights(3,4)%p(23:34) = 0.0479839333057554_pReal + FEM_quadrature_weights(3,4)%p(35) = 0.0931745731195340_pReal - allocate(FEM_quadrature_points (3,4)%p(105)) - FEM_quadrature_points (3,4)%p(1:12) = permutationStar31([0.0267367755543735_pReal]) - FEM_quadrature_points (3,4)%p(13:48) = permutationStar211([0.0391022406356488_pReal, 0.7477598884818090_pReal]) - FEM_quadrature_points (3,4)%p(49:66) = permutationStar22([0.4547545999844830_pReal]) - FEM_quadrature_points (3,4)%p(67:102) = permutationStar211([0.2232010379623150_pReal, 0.0504792790607720_pReal]) - FEM_quadrature_points (3,4)%p(103:105)= permutationStar4([0.25_pReal]) + FEM_quadrature_points (3,4)%p = [ & + permutationStar31([0.0267367755543735_pReal]), & + permutationStar211([0.0391022406356488_pReal, 0.7477598884818090_pReal]), & + permutationStar22([0.4547545999844830_pReal]), & + permutationStar211([0.2232010379623150_pReal, 0.0504792790607720_pReal]), & + permutationStar4([0.25_pReal]) ] !-------------------------------------------------------------------------------------------------- -! 3D quintic +! 3D quintic (lower precision/unknown source) FEM_nQuadrature(3,5) = 56 - allocate(FEM_quadrature_weights(3,5)%p(56)) - FEM_quadrature_weights(3,5)%p(1:4) = 0.0010373112336140_pReal - FEM_quadrature_weights(3,5)%p(5:16) = 0.0096016645399480_pReal - FEM_quadrature_weights(3,5)%p(17:28) = 0.0164493976798232_pReal - FEM_quadrature_weights(3,5)%p(29:40) = 0.0153747766513310_pReal - FEM_quadrature_weights(3,5)%p(41:52) = 0.0293520118375230_pReal - FEM_quadrature_weights(3,5)%p(53:56) = 0.0366291366405108_pReal + allocate(FEM_quadrature_weights(3,5)%p(FEM_nQuadrature(3,5))) + FEM_quadrature_weights(3,5)%p(1:4) = 0.0010373112336140_pReal + FEM_quadrature_weights(3,5)%p(5:16) = 0.0096016645399480_pReal + FEM_quadrature_weights(3,5)%p(17:28) = 0.0164493976798232_pReal + FEM_quadrature_weights(3,5)%p(29:40) = 0.0153747766513310_pReal + FEM_quadrature_weights(3,5)%p(41:52) = 0.0293520118375230_pReal + FEM_quadrature_weights(3,5)%p(53:56) = 0.0366291366405108_pReal - allocate(FEM_quadrature_points (3,5)%p(168)) - FEM_quadrature_points (3,5)%p(1:12) = permutationStar31([0.0149520651530592_pReal]) - FEM_quadrature_points (3,5)%p(13:48) = permutationStar211([0.0340960211962615_pReal, 0.1518319491659370_pReal]) - FEM_quadrature_points (3,5)%p(49:84) = permutationStar211([0.0462051504150017_pReal, 0.3549340560639790_pReal]) - FEM_quadrature_points (3,5)%p(85:120) = permutationStar211([0.2281904610687610_pReal, 0.0055147549744775_pReal]) - FEM_quadrature_points (3,5)%p(121:156)= permutationStar211([0.3523052600879940_pReal, 0.0992057202494530_pReal]) - FEM_quadrature_points (3,5)%p(157:168)= permutationStar31([0.1344783347929940_pReal]) + FEM_quadrature_points (3,5)%p = [ & + permutationStar31([0.0149520651530592_pReal]), & + permutationStar211([0.0340960211962615_pReal, 0.1518319491659370_pReal]), & + permutationStar211([0.0462051504150017_pReal, 0.3549340560639790_pReal]), & + permutationStar211([0.2281904610687610_pReal, 0.0055147549744775_pReal]), & + permutationStar211([0.3523052600879940_pReal, 0.0992057202494530_pReal]), & + permutationStar31([0.1344783347929940_pReal]) ] + + call selfTest end subroutine FEM_quadrature_init @@ -186,11 +191,9 @@ pure function permutationStar3(point) result(qPt) real(pReal), dimension(2) :: qPt real(pReal), dimension(1), intent(in) :: point - real(pReal), dimension(3,1) :: temp - temp(:,1) = [point(1), point(1), point(1)] - - qPt = reshape(matmul(triangle, temp),[2]) + qPt = pack(matmul(triangle,reshape([ & + point(1), point(1), point(1)],[3,1])),.true.) end function permutationStar3 @@ -203,13 +206,11 @@ pure function permutationStar21(point) result(qPt) real(pReal), dimension(6) :: qPt real(pReal), dimension(1), intent(in) :: point - real(pReal), dimension(3,3) :: temp - temp(:,1) = [point(1), point(1), 1.0_pReal - 2.0_pReal*point(1)] - temp(:,2) = [point(1), 1.0_pReal - 2.0_pReal*point(1), point(1)] - temp(:,3) = [1.0_pReal - 2.0_pReal*point(1), point(1), point(1)] - - qPt = reshape(matmul(triangle, temp),[6]) + qPt = pack(matmul(triangle,reshape([ & + point(1), point(1), 1.0_pReal - 2.0_pReal*point(1), & + point(1), 1.0_pReal - 2.0_pReal*point(1), point(1), & + 1.0_pReal - 2.0_pReal*point(1), point(1), point(1)],[3,3])),.true.) end function permutationStar21 @@ -222,16 +223,14 @@ pure function permutationStar111(point) result(qPt) real(pReal), dimension(12) :: qPt real(pReal), dimension(2), intent(in) :: point - real(pReal), dimension(3,6) :: temp - temp(:,1) = [point(1), point(2), 1.0_pReal - point(1) - point(2)] - temp(:,2) = [point(1), 1.0_pReal - point(1) - point(2), point(2)] - temp(:,3) = [point(2), point(1), 1.0_pReal - point(1) - point(2)] - temp(:,4) = [point(2), 1.0_pReal - point(1) - point(2), point(1)] - temp(:,5) = [1.0_pReal - point(1) - point(2), point(2), point(1)] - temp(:,6) = [1.0_pReal - point(1) - point(2), point(1), point(2)] - - qPt = reshape(matmul(triangle, temp),[12]) + qPt = pack(matmul(triangle,reshape([ & + point(1), point(2), 1.0_pReal - point(1) - point(2), & + point(1), 1.0_pReal - point(1) - point(2), point(2), & + point(2), point(1), 1.0_pReal - point(1) - point(2), & + point(2), 1.0_pReal - point(1) - point(2), point(1), & + 1.0_pReal - point(1) - point(2), point(2), point(1), & + 1.0_pReal - point(1) - point(2), point(1), point(2)],[3,6])),.true.) end function permutationStar111 @@ -244,11 +243,9 @@ pure function permutationStar4(point) result(qPt) real(pReal), dimension(3) :: qPt real(pReal), dimension(1), intent(in) :: point - real(pReal), dimension(4,1) :: temp - temp(:,1) = [point(1), point(1), point(1), point(1)] - - qPt = reshape(matmul(tetrahedron, temp),[3]) + qPt = pack(matmul(tetrahedron,reshape([ & + point(1), point(1), point(1), point(1)],[4,1])),.true.) end function permutationStar4 @@ -261,14 +258,12 @@ pure function permutationStar31(point) result(qPt) real(pReal), dimension(12) :: qPt real(pReal), dimension(1), intent(in) :: point - real(pReal), dimension(4,4) :: temp - temp(:,1) = [point(1), point(1), point(1), 1.0_pReal - 3.0_pReal*point(1)] - temp(:,2) = [point(1), point(1), 1.0_pReal - 3.0_pReal*point(1), point(1)] - temp(:,3) = [point(1), 1.0_pReal - 3.0_pReal*point(1), point(1), point(1)] - temp(:,4) = [1.0_pReal - 3.0_pReal*point(1), point(1), point(1), point(1)] - - qPt = reshape(matmul(tetrahedron, temp),[12]) + qPt = pack(matmul(tetrahedron,reshape([ & + point(1), point(1), point(1), 1.0_pReal - 3.0_pReal*point(1), & + point(1), point(1), 1.0_pReal - 3.0_pReal*point(1), point(1), & + point(1), 1.0_pReal - 3.0_pReal*point(1), point(1), point(1), & + 1.0_pReal - 3.0_pReal*point(1), point(1), point(1), point(1)],[4,4])),.true.) end function permutationStar31 @@ -276,21 +271,19 @@ end function permutationStar31 !-------------------------------------------------------------------------------------------------- !> @brief star 22 permutation of input !-------------------------------------------------------------------------------------------------- -pure function permutationStar22(point) result(qPt) +function permutationStar22(point) result(qPt) real(pReal), dimension(18) :: qPt real(pReal), dimension(1), intent(in) :: point - real(pReal), dimension(4,6) :: temp - temp(:,1) = [point(1), point(1), 0.5_pReal - point(1), 0.5_pReal - point(1)] - temp(:,2) = [point(1), 0.5_pReal - point(1), point(1), 0.5_pReal - point(1)] - temp(:,3) = [0.5_pReal - point(1), point(1), point(1), 0.5_pReal - point(1)] - temp(:,4) = [0.5_pReal - point(1), point(1), 0.5_pReal - point(1), point(1)] - temp(:,5) = [0.5_pReal - point(1), 0.5_pReal - point(1), point(1), point(1)] - temp(:,6) = [point(1), 0.5_pReal - point(1), 0.5_pReal - point(1), point(1)] - - qPt = reshape(matmul(tetrahedron, temp),[18]) + qPt = pack(matmul(tetrahedron,reshape([ & + point(1), point(1), 0.5_pReal - point(1), 0.5_pReal - point(1), & + point(1), 0.5_pReal - point(1), point(1), 0.5_pReal - point(1), & + 0.5_pReal - point(1), point(1), point(1), 0.5_pReal - point(1), & + 0.5_pReal - point(1), point(1), 0.5_pReal - point(1), point(1), & + 0.5_pReal - point(1), 0.5_pReal - point(1), point(1), point(1), & + point(1), 0.5_pReal - point(1), 0.5_pReal - point(1), point(1)],[4,6])),.true.) end function permutationStar22 @@ -303,22 +296,20 @@ pure function permutationStar211(point) result(qPt) real(pReal), dimension(36) :: qPt real(pReal), dimension(2), intent(in) :: point - real(pReal), dimension(4,12) :: temp - temp(:,1 ) = [point(1), point(1), point(2), 1.0_pReal - 2.0_pReal*point(1) - point(2)] - temp(:,2 ) = [point(1), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(2)] - temp(:,3 ) = [point(1), point(2), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2)] - temp(:,4 ) = [point(1), point(2), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1)] - temp(:,5 ) = [point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(2)] - temp(:,6 ) = [point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(2), point(1)] - temp(:,7 ) = [point(2), point(1), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2)] - temp(:,8 ) = [point(2), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1)] - temp(:,9 ) = [point(2), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(1)] - temp(:,10) = [1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(1), point(2)] - temp(:,11) = [1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(2), point(1)] - temp(:,12) = [1.0_pReal - 2.0_pReal*point(1) - point(2), point(2), point(1), point(1)] - - qPt = reshape(matmul(tetrahedron, temp),[36]) + qPt = pack(matmul(tetrahedron,reshape([ & + point(1), point(1), point(2), 1.0_pReal - 2.0_pReal*point(1) - point(2), & + point(1), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(2), & + point(1), point(2), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), & + point(1), point(2), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), & + point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(2), & + point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(2), point(1), & + point(2), point(1), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), & + point(2), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), & + point(2), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(1), & + 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(1), point(2), & + 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(2), point(1), & + 1.0_pReal - 2.0_pReal*point(1) - point(2), point(2), point(1), point(1)],[4,12])),.true.) end function permutationStar211 @@ -331,35 +322,60 @@ pure function permutationStar1111(point) result(qPt) real(pReal), dimension(72) :: qPt real(pReal), dimension(3), intent(in) :: point - real(pReal), dimension(4,24) :: temp - temp(:,1 ) = [point(1), point(2), point(3), 1.0_pReal - point(1) - point(2)- point(3)] - temp(:,2 ) = [point(1), point(2), 1.0_pReal - point(1) - point(2)- point(3), point(3)] - temp(:,3 ) = [point(1), point(3), point(2), 1.0_pReal - point(1) - point(2)- point(3)] - temp(:,4 ) = [point(1), point(3), 1.0_pReal - point(1) - point(2)- point(3), point(2)] - temp(:,5 ) = [point(1), 1.0_pReal - point(1) - point(2)- point(3), point(2), point(3)] - temp(:,6 ) = [point(1), 1.0_pReal - point(1) - point(2)- point(3), point(3), point(2)] - temp(:,7 ) = [point(2), point(1), point(3), 1.0_pReal - point(1) - point(2)- point(3)] - temp(:,8 ) = [point(2), point(1), 1.0_pReal - point(1) - point(2)- point(3), point(3)] - temp(:,9 ) = [point(2), point(3), point(1), 1.0_pReal - point(1) - point(2)- point(3)] - temp(:,10) = [point(2), point(3), 1.0_pReal - point(1) - point(2)- point(3), point(1)] - temp(:,11) = [point(2), 1.0_pReal - point(1) - point(2)- point(3), point(1), point(3)] - temp(:,12) = [point(2), 1.0_pReal - point(1) - point(2)- point(3), point(3), point(1)] - temp(:,13) = [point(3), point(1), point(2), 1.0_pReal - point(1) - point(2)- point(3)] - temp(:,14) = [point(3), point(1), 1.0_pReal - point(1) - point(2)- point(3), point(2)] - temp(:,15) = [point(3), point(2), point(1), 1.0_pReal - point(1) - point(2)- point(3)] - temp(:,16) = [point(3), point(2), 1.0_pReal - point(1) - point(2)- point(3), point(1)] - temp(:,17) = [point(3), 1.0_pReal - point(1) - point(2)- point(3), point(1), point(2)] - temp(:,18) = [point(3), 1.0_pReal - point(1) - point(2)- point(3), point(2), point(1)] - temp(:,19) = [1.0_pReal - point(1) - point(2)- point(3), point(1), point(2), point(3)] - temp(:,20) = [1.0_pReal - point(1) - point(2)- point(3), point(1), point(3), point(2)] - temp(:,21) = [1.0_pReal - point(1) - point(2)- point(3), point(2), point(1), point(3)] - temp(:,22) = [1.0_pReal - point(1) - point(2)- point(3), point(2), point(3), point(1)] - temp(:,23) = [1.0_pReal - point(1) - point(2)- point(3), point(3), point(1), point(2)] - temp(:,24) = [1.0_pReal - point(1) - point(2)- point(3), point(3), point(2), point(1)] - - qPt = reshape(matmul(tetrahedron, temp),[72]) + qPt = pack(matmul(tetrahedron,reshape([ & + point(1), point(2), point(3), 1.0_pReal - point(1) - point(2)- point(3), & + point(1), point(2), 1.0_pReal - point(1) - point(2)- point(3), point(3), & + point(1), point(3), point(2), 1.0_pReal - point(1) - point(2)- point(3), & + point(1), point(3), 1.0_pReal - point(1) - point(2)- point(3), point(2), & + point(1), 1.0_pReal - point(1) - point(2)- point(3), point(2), point(3), & + point(1), 1.0_pReal - point(1) - point(2)- point(3), point(3), point(2), & + point(2), point(1), point(3), 1.0_pReal - point(1) - point(2)- point(3), & + point(2), point(1), 1.0_pReal - point(1) - point(2)- point(3), point(3), & + point(2), point(3), point(1), 1.0_pReal - point(1) - point(2)- point(3), & + point(2), point(3), 1.0_pReal - point(1) - point(2)- point(3), point(1), & + point(2), 1.0_pReal - point(1) - point(2)- point(3), point(1), point(3), & + point(2), 1.0_pReal - point(1) - point(2)- point(3), point(3), point(1), & + point(3), point(1), point(2), 1.0_pReal - point(1) - point(2)- point(3), & + point(3), point(1), 1.0_pReal - point(1) - point(2)- point(3), point(2), & + point(3), point(2), point(1), 1.0_pReal - point(1) - point(2)- point(3), & + point(3), point(2), 1.0_pReal - point(1) - point(2)- point(3), point(1), & + point(3), 1.0_pReal - point(1) - point(2)- point(3), point(1), point(2), & + point(3), 1.0_pReal - point(1) - point(2)- point(3), point(2), point(1), & + 1.0_pReal - point(1) - point(2)- point(3), point(1), point(2), point(3), & + 1.0_pReal - point(1) - point(2)- point(3), point(1), point(3), point(2), & + 1.0_pReal - point(1) - point(2)- point(3), point(2), point(1), point(3), & + 1.0_pReal - point(1) - point(2)- point(3), point(2), point(3), point(1), & + 1.0_pReal - point(1) - point(2)- point(3), point(3), point(1), point(2), & + 1.0_pReal - point(1) - point(2)- point(3), point(3), point(2), point(1)],[4,24])),.true.) end function permutationStar1111 + +!-------------------------------------------------------------------------------------------------- +!> @brief Check correctness of quadrature weights and points. +!-------------------------------------------------------------------------------------------------- +subroutine selfTest + + integer :: o, d, n + real(pReal), dimension(2:3), parameter :: w = [3.0_pReal,2.0_pReal] + + + do d = lbound(FEM_quadrature_weights,1), ubound(FEM_quadrature_weights,1) + do o = lbound(FEM_quadrature_weights(d,:),1), ubound(FEM_quadrature_weights(d,:),1) + if (dNeq(sum(FEM_quadrature_weights(d,o)%p),1.0_pReal,5e-15_pReal)) & + error stop 'quadrature weights' + enddo + enddo + + do d = lbound(FEM_quadrature_points,1), ubound(FEM_quadrature_points,1) + do o = lbound(FEM_quadrature_points(d,:),1), ubound(FEM_quadrature_points(d,:),1) + n = size(FEM_quadrature_points(d,o)%p,1)/d + if (any(dNeq(sum(reshape(FEM_quadrature_points(d,o)%p,[d,n]),2),-real(n,pReal)/w(d),1.e-14_pReal))) & + error stop 'quadrature points' + enddo + enddo + +end subroutine selfTest + end module FEM_quadrature diff --git a/src/mesh/FEM_utilities.f90 b/src/mesh/FEM_utilities.f90 index 5bb6d5f44..64bcc3896 100644 --- a/src/mesh/FEM_utilities.f90 +++ b/src/mesh/FEM_utilities.f90 @@ -23,14 +23,8 @@ module FEM_utilities implicit none private -!-------------------------------------------------------------------------------------------------- - logical, public :: cutBack = .false. !< cut back of BVP solver in case convergence is not achieved or a material point is terminally ill - integer, public, parameter :: maxFields = 6 - integer, public :: nActiveFields = 0 - -!-------------------------------------------------------------------------------------------------- -! grid related information information - real(pReal), public :: wgt !< weighting factor 1/Nelems + logical, public :: cutBack = .false. !< cut back of BVP solver in case convergence is not achieved or a material point is terminally ill + real(pReal), public, protected :: wgt !< weighting factor 1/Nelems !-------------------------------------------------------------------------------------------------- @@ -49,10 +43,6 @@ module FEM_utilities COMPONENT_MECH_Z_ID end enum -!-------------------------------------------------------------------------------------------------- -! variables controlling debugging - logical :: & - debugPETSc !< use some in debug defined options for more verbose PETSc solution !-------------------------------------------------------------------------------------------------- ! derived types @@ -63,27 +53,17 @@ module FEM_utilities end type tSolutionState type, public :: tComponentBC - integer(kind(COMPONENT_UNDEFINED_ID)) :: ID - real(pReal), allocatable, dimension(:) :: Value - logical, allocatable, dimension(:) :: Mask + integer(kind(COMPONENT_UNDEFINED_ID)) :: ID + real(pReal), allocatable, dimension(:) :: Value + logical, allocatable, dimension(:) :: Mask end type tComponentBC type, public :: tFieldBC integer(kind(FIELD_UNDEFINED_ID)) :: ID integer :: nComponents = 0 - type(tComponentBC), allocatable :: componentBC(:) + type(tComponentBC), allocatable, dimension(:) :: componentBC end type tFieldBC - type, public :: tLoadCase - real(pReal) :: time = 0.0_pReal !< length of increment - integer :: incs = 0, & !< number of increments - outputfrequency = 1, & !< frequency of result writes - logscale = 0 !< linear/logarithmic time inc flag - logical :: followFormerTrajectory = .true. !< follow trajectory of former loadcase - integer, allocatable, dimension(:) :: faceID - type(tFieldBC), allocatable, dimension(:) :: fieldBC - end type tLoadCase - public :: & FEM_utilities_init, & utilities_constitutiveResponse, & @@ -109,8 +89,9 @@ subroutine FEM_utilities_init integer :: structOrder !< order of displacement shape functions character(len=*), parameter :: & PETSCDEBUG = ' -snes_view -snes_monitor ' - PetscErrorCode :: ierr + logical :: debugPETSc !< use some in debug defined options for more verbose PETSc solution + print'(/,a)', ' <<<+- FEM_utilities init -+>>>' diff --git a/src/mesh/discretization_mesh.f90 b/src/mesh/discretization_mesh.f90 index 49eaf0e18..e5f989484 100644 --- a/src/mesh/discretization_mesh.f90 +++ b/src/mesh/discretization_mesh.f90 @@ -40,6 +40,11 @@ module discretization_mesh mesh_maxNips !< max number of IPs in any CP element !!!! BEGIN DEPRECATED !!!!! + DM, public :: geomMesh + + PetscInt, dimension(:), allocatable, public, protected :: & + mesh_boundaries + real(pReal), dimension(:,:), allocatable :: & mesh_ipVolume, & !< volume associated with IP (initially!) mesh_node0 !< node x,y,z coordinates (initially!) @@ -50,11 +55,6 @@ module discretization_mesh real(pReal), dimension(:,:,:), allocatable :: & mesh_ipCoordinates !< IP x,y,z coordinates (after deformation!) - DM, public :: geomMesh - - PetscInt, dimension(:), allocatable, public, protected :: & - mesh_boundaries - public :: & discretization_mesh_init, & mesh_FEM_build_ipVolumes, & @@ -71,16 +71,14 @@ subroutine discretization_mesh_init(restart) logical, intent(in) :: restart - integer, allocatable, dimension(:) :: chunkPos integer :: dimPlex, & mesh_Nnodes, & !< total number of nodes in mesh - j, l, & + j, & debug_element, debug_ip PetscSF :: sf DM :: globalMesh PetscInt :: nFaceSets PetscInt, pointer, dimension(:) :: pFaceSets - character(len=pStringLen), dimension(:), allocatable :: fileContent IS :: faceSetIS PetscErrorCode :: ierr integer, dimension(:), allocatable :: & @@ -88,7 +86,7 @@ subroutine discretization_mesh_init(restart) class(tNode), pointer :: & num_mesh integer :: integrationOrder !< order of quadrature rule required - type(tvec) :: coords_node0 + type(tvec) :: coords_node0 print'(/,a)', ' <<<+- discretization_mesh init -+>>>' diff --git a/src/mesh/mesh_mech_FEM.f90 b/src/mesh/mesh_mech_FEM.f90 index 761b398fc..d6d314a42 100644 --- a/src/mesh/mesh_mech_FEM.f90 +++ b/src/mesh/mesh_mech_FEM.f90 @@ -109,7 +109,7 @@ subroutine FEM_mechanical_init(fieldBC) character(len=*), parameter :: prefix = 'mechFE_' PetscErrorCode :: ierr - + real(pReal), dimension(3,3) :: devNull class(tNode), pointer :: & num_mesh @@ -258,6 +258,7 @@ subroutine FEM_mechanical_init(fieldBC) call DMPlexVecSetClosure(mechanical_mesh,section,solution_local,cell,px_scal,5,ierr) CHKERRQ(ierr) enddo + call utilities_constitutiveResponse(0.0_pReal,devNull,.true.) end subroutine FEM_mechanical_init @@ -288,8 +289,8 @@ type(tSolutionState) function FEM_mechanical_solution( & params%timeinc = timeinc params%fieldBC = fieldBC - call SNESSolve(mechanical_snes,PETSC_NULL_VEC,solution,ierr); CHKERRQ(ierr) ! solve mechanical_snes based on solution guess (result in solution) - call SNESGetConvergedReason(mechanical_snes,reason,ierr); CHKERRQ(ierr) ! solution converged? + call SNESSolve(mechanical_snes,PETSC_NULL_VEC,solution,ierr); CHKERRQ(ierr) ! solve mechanical_snes based on solution guess (result in solution) + call SNESGetConvergedReason(mechanical_snes,reason,ierr); CHKERRQ(ierr) ! solution converged? terminallyIll = .false. if (reason < 1) then ! 0: still iterating (will not occur), negative -> convergence error @@ -397,7 +398,7 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr) !-------------------------------------------------------------------------------------------------- ! evaluate constitutive response - call Utilities_constitutiveResponse(params%timeinc,P_av,ForwardData) + call utilities_constitutiveResponse(params%timeinc,P_av,ForwardData) call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr) ForwardData = .false. @@ -670,7 +671,7 @@ end subroutine FEM_mechanical_converged !-------------------------------------------------------------------------------------------------- -!> @brief Calculate current coordinates (FEM nodal coordinates only at the moment) +!> @brief Calculate current coordinates (both nodal and ip coordinates) !-------------------------------------------------------------------------------------------------- subroutine FEM_mechanical_updateCoords() @@ -678,21 +679,35 @@ subroutine FEM_mechanical_updateCoords() nodeCoords_linear !< nodal coordinates (dimPlex*Nnodes) real(pReal), pointer, dimension(:,:) :: & nodeCoords !< nodal coordinates (3,Nnodes) + real(pReal), pointer, dimension(:,:,:) :: & + ipCoords !< ip coordinates (3,nQuadrature,mesh_NcpElems) + + integer :: & + qPt, & + comp, & + qOffset, & + nOffset DM :: dm_local Vec :: x_local PetscErrorCode :: ierr - PetscInt :: dimPlex, pStart, pEnd, p, s, e + PetscInt :: pStart, pEnd, p, s, e, q, & + cellStart, cellEnd, c, n PetscSection :: section + PetscQuadrature :: mechQuad + PetscReal, dimension(:), pointer :: basisField, basisFieldDer + PetscScalar, dimension(:), pointer :: x_scal call SNESGetDM(mechanical_snes,dm_local,ierr); CHKERRQ(ierr) + call DMGetDS(dm_local,mechQuad,ierr); CHKERRQ(ierr) call DMGetLocalSection(dm_local,section,ierr); CHKERRQ(ierr) call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr) call DMGetDimension(dm_local,dimPlex,ierr); CHKERRQ(ierr) + + ! write cell vertex displacements call DMPlexGetDepthStratum(dm_local,0,pStart,pEnd,ierr); CHKERRQ(ierr) allocate(nodeCoords(3,pStart:pEnd-1),source=0.0_pReal) call VecGetArrayF90(x_local,nodeCoords_linear,ierr); CHKERRQ(ierr) - do p=pStart, pEnd-1 call DMPlexGetPointLocal(dm_local, p, s, e, ierr); CHKERRQ(ierr) nodeCoords(1:dimPlex,p)=nodeCoords_linear(s+1:e) @@ -700,6 +715,31 @@ subroutine FEM_mechanical_updateCoords() call discretization_setNodeCoords(nodeCoords) call VecRestoreArrayF90(x_local,nodeCoords_linear,ierr); CHKERRQ(ierr) + + ! write ip displacements + call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr) + call PetscDSGetTabulation(mechQuad,0,basisField,basisFieldDer,ierr); CHKERRQ(ierr) + allocate(ipCoords(3,nQuadrature,mesh_NcpElems),source=0.0_pReal) + do c=cellStart,cellEnd-1 + qOffset=0 + call DMPlexVecGetClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr) !< get nodal coordinates of each element + do qPt=0,nQuadrature-1 + qOffset= qPt * (size(basisField)/nQuadrature) + do comp=0,dimPlex-1 !< loop over components + nOffset=0 + q = comp + do n=0,nBasis-1 + ipCoords(comp+1,qPt+1,c+1)=ipCoords(comp+1,qPt+1,c+1)+& + sum(basisField(qOffset+(q*dimPlex)+1:qOffset+(q*dimPlex)+dimPlex)*& + x_scal(nOffset+1:nOffset+dimPlex)) + q = q+dimPlex + nOffset = nOffset+dimPlex + enddo + enddo + enddo + call DMPlexVecRestoreClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr) + end do + call discretization_setIPcoords(reshape(ipCoords,[3,mesh_NcpElems*nQuadrature])) call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr) end subroutine FEM_mechanical_updateCoords diff --git a/src/phase_mechanical.f90 b/src/phase_mechanical.f90 index 006133258..52ce43c84 100644 --- a/src/phase_mechanical.f90 +++ b/src/phase_mechanical.f90 @@ -229,8 +229,8 @@ module subroutine mechanical_init(materials,phases) allocate(phase_mechanical_F0(phases%length)) allocate(phase_mechanical_Li(phases%length)) allocate(phase_mechanical_Li0(phases%length)) - allocate(phase_mechanical_Lp0(phases%length)) allocate(phase_mechanical_Lp(phases%length)) + allocate(phase_mechanical_Lp0(phases%length)) allocate(phase_mechanical_S(phases%length)) allocate(phase_mechanical_P(phases%length)) allocate(phase_mechanical_S0(phases%length)) @@ -238,20 +238,20 @@ module subroutine mechanical_init(materials,phases) do ph = 1, phases%length Nmembers = count(material_phaseID == ph) - allocate(phase_mechanical_Fi(ph)%data(3,3,Nmembers)) allocate(phase_mechanical_Fe(ph)%data(3,3,Nmembers)) + allocate(phase_mechanical_Fi(ph)%data(3,3,Nmembers)) allocate(phase_mechanical_Fi0(ph)%data(3,3,Nmembers)) allocate(phase_mechanical_Fp(ph)%data(3,3,Nmembers)) allocate(phase_mechanical_Fp0(ph)%data(3,3,Nmembers)) - allocate(phase_mechanical_Li(ph)%data(3,3,Nmembers)) - allocate(phase_mechanical_Li0(ph)%data(3,3,Nmembers)) - allocate(phase_mechanical_Lp0(ph)%data(3,3,Nmembers)) - allocate(phase_mechanical_Lp(ph)%data(3,3,Nmembers)) + allocate(phase_mechanical_F(ph)%data(3,3,Nmembers)) + allocate(phase_mechanical_F0(ph)%data(3,3,Nmembers)) + allocate(phase_mechanical_Li(ph)%data(3,3,Nmembers),source=0.0_pReal) + allocate(phase_mechanical_Li0(ph)%data(3,3,Nmembers),source=0.0_pReal) + allocate(phase_mechanical_Lp(ph)%data(3,3,Nmembers),source=0.0_pReal) + allocate(phase_mechanical_Lp0(ph)%data(3,3,Nmembers),source=0.0_pReal) allocate(phase_mechanical_S(ph)%data(3,3,Nmembers),source=0.0_pReal) allocate(phase_mechanical_P(ph)%data(3,3,Nmembers),source=0.0_pReal) allocate(phase_mechanical_S0(ph)%data(3,3,Nmembers),source=0.0_pReal) - allocate(phase_mechanical_F(ph)%data(3,3,Nmembers)) - allocate(phase_mechanical_F0(ph)%data(3,3,Nmembers)) phase => phases%get(ph) mech => phase%get('mechanical') @@ -508,7 +508,7 @@ function integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el) result(broken) enddo LpLoop call phase_LiAndItsTangents(Li_constitutive, dLi_dS, dLi_dFi, & - S, Fi_new, ph,en) + S, Fi_new, ph,en) !* update current residuum and check for convergence of loop atol_Li = max(num%rtol_crystalliteStress * max(norm2(Liguess),norm2(Li_constitutive)), & ! absolute tolerance from largest acceptable relative error @@ -1021,7 +1021,7 @@ module function phase_mechanical_constitutive(Delta_t,co,ip,el) result(converged subLi0 = phase_mechanical_Li0(ph)%data(1:3,1:3,en) subLp0 = phase_mechanical_Lp0(ph)%data(1:3,1:3,en) - subState0 = plasticState(ph)%State0(:,en) + allocate(subState0,source=plasticState(ph)%State0(:,en)) subFp0 = phase_mechanical_Fp0(ph)%data(1:3,1:3,en) subFi0 = phase_mechanical_Fi0(ph)%data(1:3,1:3,en) subF0 = phase_mechanical_F0(ph)%data(1:3,1:3,en) @@ -1144,12 +1144,12 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF) en = material_phaseEntry(co,ce) call phase_hooke_SandItsTangents(devNull,dSdFe,dSdFi, & - phase_mechanical_Fe(ph)%data(1:3,1:3,en), & - phase_mechanical_Fi(ph)%data(1:3,1:3,en),ph,en) + phase_mechanical_Fe(ph)%data(1:3,1:3,en), & + phase_mechanical_Fi(ph)%data(1:3,1:3,en),ph,en) call phase_LiAndItsTangents(devNull,dLidS,dLidFi, & - phase_mechanical_S(ph)%data(1:3,1:3,en), & - phase_mechanical_Fi(ph)%data(1:3,1:3,en), & - ph,en) + phase_mechanical_S(ph)%data(1:3,1:3,en), & + phase_mechanical_Fi(ph)%data(1:3,1:3,en), & + ph,en) invFp = math_inv33(phase_mechanical_Fp(ph)%data(1:3,1:3,en)) invFi = math_inv33(phase_mechanical_Fi(ph)%data(1:3,1:3,en)) diff --git a/src/phase_mechanical_plastic_dislotungsten.f90 b/src/phase_mechanical_plastic_dislotungsten.f90 index 6ca8e440e..4f86b23b1 100644 --- a/src/phase_mechanical_plastic_dislotungsten.f90 +++ b/src/phase_mechanical_plastic_dislotungsten.f90 @@ -18,7 +18,7 @@ submodule(phase:plastic) dislotungsten Q_cl = 1.0_pReal !< activation energy for dislocation climb real(pReal), allocatable, dimension(:) :: & b_sl, & !< magnitude of Burgers vector [m] - D_a, & + d_caron, & !< distance of spontaneous annhihilation i_sl, & !< Adj. parameter for distance between 2 forest dislocations f_at, & !< factor to calculate atomic volume tau_Peierls, & !< Peierls stress @@ -56,7 +56,7 @@ submodule(phase:plastic) dislotungsten type :: tDisloTungstendependentState real(pReal), dimension(:,:), allocatable :: & Lambda_sl, & - threshold_stress + tau_pass end type tDisloTungstendependentState !-------------------------------------------------------------------------------------------------- @@ -172,7 +172,6 @@ module function plastic_dislotungsten_init() result(myPlasticity) prm%D_0 = pl%get_asFloat('D_0') prm%Q_cl = pl%get_asFloat('Q_cl') prm%f_at = pl%get_asFloat('f_at') * prm%b_sl**3.0_pReal - prm%D_a = pl%get_asFloat('D_a') * prm%b_sl prm%dipoleformation = .not. pl%get_asBool('no_dipole_formation', defaultVal = .false.) @@ -191,7 +190,7 @@ module function plastic_dislotungsten_init() result(myPlasticity) prm%B = math_expand(prm%B, N_sl) prm%i_sl = math_expand(prm%i_sl, N_sl) prm%f_at = math_expand(prm%f_at, N_sl) - prm%D_a = math_expand(prm%D_a, N_sl) + prm%d_caron = pl%get_asFloat('D_a') * prm%b_sl ! sanity checks if ( prm%D_0 <= 0.0_pReal) extmsg = trim(extmsg)//' D_0' @@ -202,12 +201,13 @@ module function plastic_dislotungsten_init() result(myPlasticity) if (any(prm%b_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' b_sl' if (any(prm%Q_s <= 0.0_pReal)) extmsg = trim(extmsg)//' Q_s' if (any(prm%tau_Peierls < 0.0_pReal)) extmsg = trim(extmsg)//' tau_Peierls' - if (any(prm%D_a <= 0.0_pReal)) extmsg = trim(extmsg)//' D_a or b_sl' + if (any(prm%B < 0.0_pReal)) extmsg = trim(extmsg)//' B' + if (any(prm%d_caron < 0.0_pReal)) extmsg = trim(extmsg)//' d_caron(D_a,b_sl)' if (any(prm%f_at <= 0.0_pReal)) extmsg = trim(extmsg)//' f_at or b_sl' else slipActive rho_mob_0= emptyRealArray; rho_dip_0 = emptyRealArray - allocate(prm%b_sl,prm%D_a,prm%i_sl,prm%f_at,prm%tau_Peierls, & + allocate(prm%b_sl,prm%d_caron,prm%i_sl,prm%f_at,prm%tau_Peierls, & prm%Q_s,prm%v_0,prm%p,prm%q,prm%B,prm%h,prm%w,prm%omega, & source = emptyRealArray) allocate(prm%forestProjection(0,0)) @@ -246,8 +246,8 @@ module function plastic_dislotungsten_init() result(myPlasticity) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal) if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma' - allocate(dst%Lambda_sl(prm%sum_N_sl,Nmembers), source=0.0_pReal) - allocate(dst%threshold_stress(prm%sum_N_sl,Nmembers), source=0.0_pReal) + allocate(dst%Lambda_sl(prm%sum_N_sl,Nmembers), source=0.0_pReal) + allocate(dst%tau_pass(prm%sum_N_sl,Nmembers), source=0.0_pReal) end associate @@ -316,8 +316,6 @@ module subroutine dislotungsten_dotState(Mp,T,ph,en) ph, & en - real(pReal) :: & - VacancyDiffusion real(pReal), dimension(param(ph)%sum_N_sl) :: & dot_gamma_pos, dot_gamma_neg,& tau_pos,& @@ -325,38 +323,36 @@ module subroutine dislotungsten_dotState(Mp,T,ph,en) v_cl, & dot_rho_dip_formation, & dot_rho_dip_climb, & - dip_distance + d_hat - associate(prm => param(ph), stt => state(ph),& - dot => dotState(ph), dst => dependentState(ph)) + associate(prm => param(ph), stt => state(ph), dot => dotState(ph), dst => dependentState(ph)) call kinetics(Mp,T,ph,en,& dot_gamma_pos,dot_gamma_neg, & tau_pos_out = tau_pos,tau_neg_out = tau_neg) - dot%gamma_sl(:,en) = (dot_gamma_pos+dot_gamma_neg) ! ToDo: needs to be abs - VacancyDiffusion = prm%D_0*exp(-prm%Q_cl/(kB*T)) + dot%gamma_sl(:,en) = abs(dot_gamma_pos+dot_gamma_neg) - where(dEq0(tau_pos)) ! ToDo: use avg of pos and neg + where(dEq0(tau_pos)) ! ToDo: use avg of +/- dot_rho_dip_formation = 0.0_pReal dot_rho_dip_climb = 0.0_pReal else where - dip_distance = math_clip(3.0_pReal*prm%mu*prm%b_sl/(16.0_pReal*PI*abs(tau_pos)), & - prm%D_a, & ! lower limit - dst%Lambda_sl(:,en)) ! upper limit - dot_rho_dip_formation = merge(2.0_pReal*dip_distance* stt%rho_mob(:,en)*abs(dot%gamma_sl(:,en))/prm%b_sl, & ! ToDo: ignore region of spontaneous annihilation + d_hat = math_clip(3.0_pReal*prm%mu*prm%b_sl/(16.0_pReal*PI*abs(tau_pos)), & ! ToDo: use avg of +/- + prm%d_caron, & ! lower limit + dst%Lambda_sl(:,en)) ! upper limit + dot_rho_dip_formation = merge(2.0_pReal*(d_hat-prm%d_caron)*stt%rho_mob(:,en)*dot%gamma_sl(:,en)/prm%b_sl, & 0.0_pReal, & prm%dipoleformation) - v_cl = (3.0_pReal*prm%mu*VacancyDiffusion*prm%f_at/(2.0_pReal*pi*kB*T)) & - * (1.0_pReal/(dip_distance+prm%D_a)) - dot_rho_dip_climb = (4.0_pReal*v_cl*stt%rho_dip(:,en))/(dip_distance-prm%D_a) ! ToDo: Discuss with Franz: Stress dependency? + v_cl = (3.0_pReal*prm%mu*prm%D_0*exp(-prm%Q_cl/(kB*T))*prm%f_at/(2.0_pReal*PI*kB*T)) & + * (1.0_pReal/(d_hat+prm%d_caron)) + dot_rho_dip_climb = (4.0_pReal*v_cl*stt%rho_dip(:,en))/(d_hat-prm%d_caron) ! ToDo: Discuss with Franz: Stress dependency? end where - dot%rho_mob(:,en) = abs(dot%gamma_sl(:,en))/(prm%b_sl*dst%Lambda_sl(:,en)) & ! multiplication + dot%rho_mob(:,en) = dot%gamma_sl(:,en)/(prm%b_sl*dst%Lambda_sl(:,en)) & ! multiplication - dot_rho_dip_formation & - - (2.0_pReal*prm%D_a)/prm%b_sl*stt%rho_mob(:,en)*abs(dot%gamma_sl(:,en)) ! Spontaneous annihilation of 2 single edge dislocations + - (2.0_pReal*prm%d_caron)/prm%b_sl*stt%rho_mob(:,en)*dot%gamma_sl(:,en) ! Spontaneous annihilation of 2 edges dot%rho_dip(:,en) = dot_rho_dip_formation & - - (2.0_pReal*prm%D_a)/prm%b_sl*stt%rho_dip(:,en)*abs(dot%gamma_sl(:,en)) & ! Spontaneous annihilation of a single edge dislocation with a dipole constituent + - (2.0_pReal*prm%d_caron)/prm%b_sl*stt%rho_dip(:,en)*dot%gamma_sl(:,en) & ! Spontaneous annihilation of an edge with a dipole - dot_rho_dip_climb end associate @@ -377,11 +373,11 @@ module subroutine dislotungsten_dependentState(ph,en) dislocationSpacing - associate(prm => param(ph), stt => state(ph),dst => dependentState(ph)) + associate(prm => param(ph), stt => state(ph), dst => dependentState(ph)) dislocationSpacing = sqrt(matmul(prm%forestProjection,stt%rho_mob(:,en)+stt%rho_dip(:,en))) - dst%threshold_stress(:,en) = prm%mu*prm%b_sl & - * sqrt(matmul(prm%h_sl_sl,stt%rho_mob(:,en)+stt%rho_dip(:,en))) + dst%tau_pass(:,en) = prm%mu*prm%b_sl & + * sqrt(matmul(prm%h_sl_sl,stt%rho_mob(:,en)+stt%rho_dip(:,en))) dst%Lambda_sl(:,en) = prm%D/(1.0_pReal+prm%D*dislocationSpacing/prm%i_sl) @@ -416,7 +412,7 @@ module subroutine plastic_dislotungsten_results(ph,group) if(prm%sum_N_sl>0) call results_writeDataset(dst%Lambda_sl,group,trim(prm%output(o)), & 'mean free path for slip','m') case('tau_pass') - if(prm%sum_N_sl>0) call results_writeDataset(dst%threshold_stress,group,trim(prm%output(o)), & + if(prm%sum_N_sl>0) call results_writeDataset(dst%tau_pass,group,trim(prm%output(o)), & 'threshold stress for slip','Pa') end select enddo outputsLoop @@ -456,8 +452,7 @@ pure subroutine kinetics(Mp,T,ph,en, & StressRatio_p,StressRatio_pminus1, & dvel, vel, & tau_pos,tau_neg, & - t_n, t_k, dtk,dtn, & - needsGoodName ! ToDo: @Karo: any idea? + t_n, t_k, dtk,dtn integer :: j associate(prm => param(ph), stt => state(ph), dst => dependentState(ph)) @@ -475,13 +470,12 @@ pure subroutine kinetics(Mp,T,ph,en, & dot_gamma_0 => stt%rho_mob(:,en)*prm%b_sl*prm%v_0, & effectiveLength => dst%Lambda_sl(:,en) - prm%w) - significantPositiveTau: where(abs(tau_pos)-dst%threshold_stress(:,en) > tol_math_check) - StressRatio = (abs(tau_pos)-dst%threshold_stress(:,en))/prm%tau_Peierls + significantPositiveTau: where(abs(tau_pos)-dst%tau_pass(:,en) > tol_math_check) + StressRatio = (abs(tau_pos)-dst%tau_pass(:,en))/prm%tau_Peierls StressRatio_p = StressRatio** prm%p StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal) - needsGoodName = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q) - t_n = prm%b_sl/(needsGoodName*prm%omega*effectiveLength) + t_n = prm%b_sl/(exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q)*prm%omega*effectiveLength) t_k = effectiveLength * prm%B /(2.0_pReal*prm%b_sl*tau_pos) vel = prm%h/(t_n + t_k) @@ -492,7 +486,7 @@ pure subroutine kinetics(Mp,T,ph,en, & end where significantPositiveTau if (present(ddot_gamma_dtau_pos)) then - significantPositiveTau2: where(abs(tau_pos)-dst%threshold_stress(:,en) > tol_math_check) + significantPositiveTau2: where(abs(tau_pos)-dst%tau_pass(:,en) > tol_math_check) dtn = -1.0_pReal * t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pReal-StressRatio_p)**(prm%q - 1.0_pReal) & * (StressRatio)**(prm%p - 1.0_pReal) / prm%tau_Peierls dtk = -1.0_pReal * t_k / tau_pos @@ -505,13 +499,12 @@ pure subroutine kinetics(Mp,T,ph,en, & end where significantPositiveTau2 endif - significantNegativeTau: where(abs(tau_neg)-dst%threshold_stress(:,en) > tol_math_check) - StressRatio = (abs(tau_neg)-dst%threshold_stress(:,en))/prm%tau_Peierls + significantNegativeTau: where(abs(tau_neg)-dst%tau_pass(:,en) > tol_math_check) + StressRatio = (abs(tau_neg)-dst%tau_pass(:,en))/prm%tau_Peierls StressRatio_p = StressRatio** prm%p StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal) - needsGoodName = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q) - t_n = prm%b_sl/(needsGoodName*prm%omega*effectiveLength) + t_n = prm%b_sl/(exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q)*prm%omega*effectiveLength) t_k = effectiveLength * prm%B /(2.0_pReal*prm%b_sl*tau_pos) vel = prm%h/(t_n + t_k) @@ -522,7 +515,7 @@ pure subroutine kinetics(Mp,T,ph,en, & end where significantNegativeTau if (present(ddot_gamma_dtau_neg)) then - significantNegativeTau2: where(abs(tau_neg)-dst%threshold_stress(:,en) > tol_math_check) + significantNegativeTau2: where(abs(tau_neg)-dst%tau_pass(:,en) > tol_math_check) dtn = -1.0_pReal * t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pReal-StressRatio_p)**(prm%q - 1.0_pReal) & * (StressRatio)**(prm%p - 1.0_pReal) / prm%tau_Peierls dtk = -1.0_pReal * t_k / tau_neg diff --git a/src/phase_mechanical_plastic_dislotwin.f90 b/src/phase_mechanical_plastic_dislotwin.f90 index 75f55fa7a..e6de63cc7 100644 --- a/src/phase_mechanical_plastic_dislotwin.f90 +++ b/src/phase_mechanical_plastic_dislotwin.f90 @@ -16,13 +16,11 @@ submodule(phase:plastic) dislotwin real(pReal) :: & mu = 1.0_pReal, & !< equivalent shear modulus nu = 1.0_pReal, & !< equivalent shear Poisson's ratio - D_0 = 1.0_pReal, & !< prefactor for self-diffusion coefficient Q_cl = 1.0_pReal, & !< activation energy for dislocation climb omega = 1.0_pReal, & !< frequency factor for dislocation climb D = 1.0_pReal, & !< grain size p_sb = 1.0_pReal, & !< p-exponent in shear band velocity q_sb = 1.0_pReal, & !< q-exponent in shear band velocity - D_a = 1.0_pReal, & !< adjustment parameter to calculate minimum dipole distance i_tw = 1.0_pReal, & !< adjustment parameter to calculate MFP for twinning L_tw = 1.0_pReal, & !< Length of twin nuclei in Burgers vectors L_tr = 1.0_pReal, & !< Length of trans nuclei in Burgers vectors @@ -42,7 +40,7 @@ submodule(phase:plastic) dislotwin b_sl, & !< absolute length of Burgers vector [m] for each slip system b_tw, & !< absolute length of Burgers vector [m] for each twin system b_tr, & !< absolute length of Burgers vector [m] for each transformation system - Q_s,& !< activation energy for glide [J] for each slip system + Q_sl,& !< activation energy for glide [J] for each slip system v_0, & !< dislocation velocity prefactor [m/s] for each slip system dot_N_0_tw, & !< twin nucleation rate [1/m³s] for each twin system dot_N_0_tr, & !< trans nucleation rate [1/m³s] for each trans system @@ -55,7 +53,8 @@ submodule(phase:plastic) dislotwin s, & !< s-exponent in trans nucleation rate tau_0, & !< strength due to elements in solid solution gamma_char, & !< characteristic shear for twins - B !< drag coefficient + B, & !< drag coefficient + d_caron !< distance of spontaneous annhihilation real(pReal), allocatable, dimension(:,:) :: & h_sl_sl, & !< components of slip-slip interaction matrix h_sl_tw, & !< components of slip-twin interaction matrix @@ -210,7 +209,7 @@ module function plastic_dislotwin_init() result(myPlasticity) rho_dip_0 = pl%get_as1dFloat('rho_dip_0', requiredSize=size(N_sl)) prm%v_0 = pl%get_as1dFloat('v_0', requiredSize=size(N_sl)) prm%b_sl = pl%get_as1dFloat('b_sl', requiredSize=size(N_sl)) - prm%Q_s = pl%get_as1dFloat('Q_s', requiredSize=size(N_sl)) + prm%Q_sl = pl%get_as1dFloat('Q_sl', requiredSize=size(N_sl)) prm%i_sl = pl%get_as1dFloat('i_sl', requiredSize=size(N_sl)) prm%p = pl%get_as1dFloat('p_sl', requiredSize=size(N_sl)) prm%q = pl%get_as1dFloat('q_sl', requiredSize=size(N_sl)) @@ -218,9 +217,7 @@ module function plastic_dislotwin_init() result(myPlasticity) prm%B = pl%get_as1dFloat('B', requiredSize=size(N_sl), & defaultVal=[(0.0_pReal, i=1,size(N_sl))]) - prm%D_a = pl%get_asFloat('D_a') - prm%D_0 = pl%get_asFloat('D_0') - prm%Q_cl = pl%get_asFloat('Q_cl') + prm%Q_cl = pl%get_asFloat('Q_cl') prm%ExtendedDislocations = pl%get_asBool('extend_dislocations',defaultVal = .false.) prm%omitDipoles = pl%get_asBool('omit_dipoles',defaultVal = .false.) @@ -235,28 +232,29 @@ module function plastic_dislotwin_init() result(myPlasticity) rho_dip_0 = math_expand(rho_dip_0, N_sl) prm%v_0 = math_expand(prm%v_0, N_sl) prm%b_sl = math_expand(prm%b_sl, N_sl) - prm%Q_s = math_expand(prm%Q_s, N_sl) + prm%Q_sl = math_expand(prm%Q_sl, N_sl) prm%i_sl = math_expand(prm%i_sl, N_sl) prm%p = math_expand(prm%p, N_sl) prm%q = math_expand(prm%q, N_sl) prm%tau_0 = math_expand(prm%tau_0, N_sl) prm%B = math_expand(prm%B, N_sl) + prm%d_caron = pl%get_asFloat('D_a') * prm%b_sl ! sanity checks - if ( prm%D_0 <= 0.0_pReal) extmsg = trim(extmsg)//' D_0' if ( prm%Q_cl <= 0.0_pReal) extmsg = trim(extmsg)//' Q_cl' if (any(rho_mob_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_mob_0' if (any(rho_dip_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_dip_0' if (any(prm%v_0 < 0.0_pReal)) extmsg = trim(extmsg)//' v_0' if (any(prm%b_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' b_sl' - if (any(prm%Q_s <= 0.0_pReal)) extmsg = trim(extmsg)//' Q_s' + if (any(prm%Q_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' Q_sl' if (any(prm%i_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' i_sl' if (any(prm%B < 0.0_pReal)) extmsg = trim(extmsg)//' B' + if (any(prm%d_caron < 0.0_pReal)) extmsg = trim(extmsg)//' d_caron(D_a,b_sl)' if (any(prm%p<=0.0_pReal .or. prm%p>1.0_pReal)) extmsg = trim(extmsg)//' p_sl' if (any(prm%q< 1.0_pReal .or. prm%q>2.0_pReal)) extmsg = trim(extmsg)//' q_sl' else slipActive rho_mob_0 = emptyRealArray; rho_dip_0 = emptyRealArray - allocate(prm%b_sl,prm%Q_s,prm%v_0,prm%i_sl,prm%p,prm%q,prm%B,source=emptyRealArray) + allocate(prm%b_sl,prm%Q_sl,prm%v_0,prm%i_sl,prm%p,prm%q,prm%B,source=emptyRealArray) allocate(prm%forestProjection(0,0),prm%h_sl_sl(0,0)) endif slipActive @@ -521,7 +519,7 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en) integer :: i,k,l,m,n real(pReal) :: & f_unrotated,StressRatio_p,& - BoltzmannRatio, & + E_kB_T, & ddot_gamma_dtau, & tau real(pReal), dimension(param(ph)%sum_N_sl) :: & @@ -591,7 +589,7 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en) shearBandingContribution: if(dNeq0(prm%v_sb)) then - BoltzmannRatio = prm%E_sb/(kB*T) + E_kB_T = prm%E_sb/(kB*T) call math_eigh33(eigValues,eigVectors,Mp) ! is Mp symmetric by design? do i = 1,6 @@ -601,8 +599,8 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en) significantShearBandStress: if (abs(tau) > tol_math_check) then StressRatio_p = (abs(tau)/prm%xi_sb)**prm%p_sb - dot_gamma_sb = sign(prm%v_sb*exp(-BoltzmannRatio*(1-StressRatio_p)**prm%q_sb), tau) - ddot_gamma_dtau = abs(dot_gamma_sb)*BoltzmannRatio* prm%p_sb*prm%q_sb/ prm%xi_sb & + dot_gamma_sb = sign(prm%v_sb*exp(-E_kB_T*(1-StressRatio_p)**prm%q_sb), tau) + ddot_gamma_dtau = abs(dot_gamma_sb)*E_kB_T*prm%p_sb*prm%q_sb/prm%xi_sb & * (abs(tau)/prm%xi_sb)**(prm%p_sb-1.0_pReal) & * (1.0_pReal-StressRatio_p)**(prm%q_sb-1.0_pReal) @@ -636,7 +634,7 @@ module subroutine dislotwin_dotState(Mp,T,ph,en) integer :: i real(pReal) :: & f_unrotated, & - rho_dip_distance, & + d_hat, & v_cl, & !< climb velocity tau, & sigma_cl, & !< climb stress @@ -644,70 +642,67 @@ module subroutine dislotwin_dotState(Mp,T,ph,en) real(pReal), dimension(param(ph)%sum_N_sl) :: & dot_rho_dip_formation, & dot_rho_dip_climb, & - rho_dip_distance_min, & dot_gamma_sl real(pReal), dimension(param(ph)%sum_N_tw) :: & dot_gamma_tw real(pReal), dimension(param(ph)%sum_N_tr) :: & dot_gamma_tr - associate(prm => param(ph), stt => state(ph), & - dot => dotState(ph), dst => dependentState(ph)) - f_unrotated = 1.0_pReal & - - sum(stt%f_tw(1:prm%sum_N_tw,en)) & - - sum(stt%f_tr(1:prm%sum_N_tr,en)) + associate(prm => param(ph), stt => state(ph), dot => dotState(ph), dst => dependentState(ph)) - call kinetics_sl(Mp,T,ph,en,dot_gamma_sl) - dot%gamma_sl(:,en) = abs(dot_gamma_sl) + f_unrotated = 1.0_pReal & + - sum(stt%f_tw(1:prm%sum_N_tw,en)) & + - sum(stt%f_tr(1:prm%sum_N_tr,en)) - rho_dip_distance_min = prm%D_a*prm%b_sl + call kinetics_sl(Mp,T,ph,en,dot_gamma_sl) + dot%gamma_sl(:,en) = abs(dot_gamma_sl) - slipState: do i = 1, prm%sum_N_sl - tau = math_tensordot(Mp,prm%P_sl(1:3,1:3,i)) + slipState: do i = 1, prm%sum_N_sl + tau = math_tensordot(Mp,prm%P_sl(1:3,1:3,i)) - significantSlipStress: if (dEq0(tau) .or. prm%omitDipoles) then - dot_rho_dip_formation(i) = 0.0_pReal - dot_rho_dip_climb(i) = 0.0_pReal - else significantSlipStress - rho_dip_distance = 3.0_pReal*prm%mu*prm%b_sl(i)/(16.0_pReal*PI*abs(tau)) - rho_dip_distance = math_clip(rho_dip_distance, right = dst%Lambda_sl(i,en)) - rho_dip_distance = math_clip(rho_dip_distance, left = rho_dip_distance_min(i)) - - dot_rho_dip_formation(i) = 2.0_pReal*(rho_dip_distance-rho_dip_distance_min(i))/prm%b_sl(i) & - * stt%rho_mob(i,en)*abs(dot_gamma_sl(i)) - - if (dEq(rho_dip_distance,rho_dip_distance_min(i))) then + significantSlipStress: if (dEq0(tau) .or. prm%omitDipoles) then + dot_rho_dip_formation(i) = 0.0_pReal dot_rho_dip_climb(i) = 0.0_pReal - else - ! Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981 - sigma_cl = dot_product(prm%n0_sl(1:3,i),matmul(Mp,prm%n0_sl(1:3,i))) - b_d = merge(24.0_pReal*PI*(1.0_pReal - prm%nu)/(2.0_pReal + prm%nu) & - * (prm%Gamma_sf(1) + prm%Gamma_sf(2) * T) / (prm%mu*prm%b_sl(i)), & - 1.0_pReal, & - prm%ExtendedDislocations) - v_cl = 2.0_pReal*prm%omega*b_d**2.0_pReal*exp(-prm%Q_cl/(kB*T)) & - * (exp(abs(sigma_cl)*prm%b_sl(i)**3.0_pReal/(kB*T)) - 1.0_pReal) + else significantSlipStress + d_hat = 3.0_pReal*prm%mu*prm%b_sl(i)/(16.0_pReal*PI*abs(tau)) + d_hat = math_clip(d_hat, right = dst%Lambda_sl(i,en)) + d_hat = math_clip(d_hat, left = prm%d_caron(i)) - dot_rho_dip_climb(i) = 4.0_pReal*v_cl*stt%rho_dip(i,en) & - / (rho_dip_distance-rho_dip_distance_min(i)) - endif - endif significantSlipStress - enddo slipState + dot_rho_dip_formation(i) = 2.0_pReal*(d_hat-prm%d_caron(i))/prm%b_sl(i) & + * stt%rho_mob(i,en)*abs(dot_gamma_sl(i)) - dot%rho_mob(:,en) = abs(dot_gamma_sl)/(prm%b_sl*dst%Lambda_sl(:,en)) & - - dot_rho_dip_formation & - - 2.0_pReal*rho_dip_distance_min/prm%b_sl * stt%rho_mob(:,en)*abs(dot_gamma_sl) + if (dEq(d_hat,prm%d_caron(i))) then + dot_rho_dip_climb(i) = 0.0_pReal + else + ! Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981 + sigma_cl = dot_product(prm%n0_sl(1:3,i),matmul(Mp,prm%n0_sl(1:3,i))) + b_d = merge(24.0_pReal*PI*(1.0_pReal - prm%nu)/(2.0_pReal + prm%nu) & + * (prm%Gamma_sf(1) + prm%Gamma_sf(2) * T) / (prm%mu*prm%b_sl(i)), & + 1.0_pReal, & + prm%ExtendedDislocations) + v_cl = 2.0_pReal*prm%omega*b_d**2.0_pReal*exp(-prm%Q_cl/(kB*T)) & + * (exp(abs(sigma_cl)*prm%b_sl(i)**3.0_pReal/(kB*T)) - 1.0_pReal) - dot%rho_dip(:,en) = dot_rho_dip_formation & - - 2.0_pReal*rho_dip_distance_min/prm%b_sl * stt%rho_dip(:,en)*abs(dot_gamma_sl) & - - dot_rho_dip_climb + dot_rho_dip_climb(i) = 4.0_pReal*v_cl*stt%rho_dip(i,en) & + / (d_hat-prm%d_caron(i)) + endif + endif significantSlipStress + enddo slipState - call kinetics_tw(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tw) - dot%f_tw(:,en) = f_unrotated*dot_gamma_tw/prm%gamma_char + dot%rho_mob(:,en) = abs(dot_gamma_sl)/(prm%b_sl*dst%Lambda_sl(:,en)) & + - dot_rho_dip_formation & + - 2.0_pReal*prm%d_caron/prm%b_sl * stt%rho_mob(:,en)*abs(dot_gamma_sl) - call kinetics_tr(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tr) - dot%f_tr(:,en) = f_unrotated*dot_gamma_tr + dot%rho_dip(:,en) = dot_rho_dip_formation & + - 2.0_pReal*prm%d_caron/prm%b_sl * stt%rho_dip(:,en)*abs(dot_gamma_sl) & + - dot_rho_dip_climb + + call kinetics_tw(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tw) + dot%f_tw(:,en) = f_unrotated*dot_gamma_tw/prm%gamma_char + + call kinetics_tr(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tr) + dot%f_tr(:,en) = f_unrotated*dot_gamma_tr end associate @@ -768,19 +763,17 @@ module subroutine dislotwin_dependentState(T,ph,en) dst%tau_pass(:,en) = prm%mu*prm%b_sl* sqrt(matmul(prm%h_sl_sl,stt%rho_mob(:,en)+stt%rho_dip(:,en))) !* threshold stress for growing twin/martensite - if(prm%sum_N_tw == prm%sum_N_sl) & - dst%tau_hat_tw(:,en) = Gamma/(3.0_pReal*prm%b_tw) & - + 3.0_pReal*prm%b_tw*prm%mu/(prm%L_tw*prm%b_sl) ! slip Burgers here correct? - if(prm%sum_N_tr == prm%sum_N_sl) & - dst%tau_hat_tr(:,en) = Gamma/(3.0_pReal*prm%b_tr) & - + 3.0_pReal*prm%b_tr*prm%mu/(prm%L_tr*prm%b_sl) & ! slip Burgers here correct? - + prm%h*prm%delta_G/ (3.0_pReal*prm%b_tr) + dst%tau_hat_tw(:,en) = Gamma/(3.0_pReal*prm%b_tw) & + + 3.0_pReal*prm%b_tw*prm%mu/(prm%L_tw*prm%b_tw) + dst%tau_hat_tr(:,en) = Gamma/(3.0_pReal*prm%b_tr) & + + 3.0_pReal*prm%b_tr*prm%mu/(prm%L_tr*prm%b_tr) & + + prm%h*prm%delta_G/(3.0_pReal*prm%b_tr) dst%V_tw(:,en) = (PI/4.0_pReal)*prm%t_tw*dst%Lambda_tw(:,en)**2.0_pReal dst%V_tr(:,en) = (PI/4.0_pReal)*prm%t_tr*dst%Lambda_tr(:,en)**2.0_pReal - x0 = prm%mu*prm%b_tw**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+prm%nu)/(1.0_pReal-prm%nu) ! ToDo: In the paper, this is the Burgers vector for slip and is the same for twin and trans + x0 = prm%mu*prm%b_tw**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+prm%nu)/(1.0_pReal-prm%nu) ! ToDo: In the paper, this is the Burgers vector for slip dst%tau_r_tw(:,en) = prm%mu*prm%b_tw/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tw)+cos(pi/3.0_pReal)/x0) x0 = prm%mu*prm%b_tr**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+prm%nu)/(1.0_pReal-prm%nu) ! ToDo: In the paper, this is the Burgers vector for slip @@ -877,7 +870,7 @@ pure subroutine kinetics_sl(Mp,T,ph,en, & tau, & stressRatio, & StressRatio_p, & - BoltzmannRatio, & + Q_kB_T, & v_wait_inverse, & !< inverse of the effective velocity of a dislocation waiting at obstacles (unsigned) v_run_inverse, & !< inverse of the velocity of a free moving dislocation (unsigned) dV_wait_inverse_dTau, & @@ -886,33 +879,34 @@ pure subroutine kinetics_sl(Mp,T,ph,en, & tau_eff !< effective resolved stress integer :: i + associate(prm => param(ph), stt => state(ph), dst => dependentState(ph)) - tau = [(math_tensordot(Mp,prm%P_sl(1:3,1:3,i)),i = 1, prm%sum_N_sl)] + tau = [(math_tensordot(Mp,prm%P_sl(1:3,1:3,i)),i = 1, prm%sum_N_sl)] - tau_eff = abs(tau)-dst%tau_pass(:,en) + tau_eff = abs(tau)-dst%tau_pass(:,en) - significantStress: where(tau_eff > tol_math_check) - stressRatio = tau_eff/prm%tau_0 - StressRatio_p = stressRatio** prm%p - BoltzmannRatio = prm%Q_s/(kB*T) - v_wait_inverse = prm%v_0**(-1.0_pReal) * exp(BoltzmannRatio*(1.0_pReal-StressRatio_p)** prm%q) - v_run_inverse = prm%B/(tau_eff*prm%b_sl) + significantStress: where(tau_eff > tol_math_check) + stressRatio = tau_eff/prm%tau_0 + StressRatio_p = stressRatio** prm%p + Q_kB_T = prm%Q_sl/(kB*T) + v_wait_inverse = prm%v_0**(-1.0_pReal) * exp(Q_kB_T*(1.0_pReal-StressRatio_p)** prm%q) + v_run_inverse = prm%B/(tau_eff*prm%b_sl) - dot_gamma_sl = sign(stt%rho_mob(:,en)*prm%b_sl/(v_wait_inverse+v_run_inverse),tau) + dot_gamma_sl = sign(stt%rho_mob(:,en)*prm%b_sl/(v_wait_inverse+v_run_inverse),tau) - dV_wait_inverse_dTau = -1.0_pReal * v_wait_inverse * prm%p * prm%q * BoltzmannRatio & - * (stressRatio**(prm%p-1.0_pReal)) & - * (1.0_pReal-StressRatio_p)**(prm%q-1.0_pReal) & - / prm%tau_0 - dV_run_inverse_dTau = -1.0_pReal * v_run_inverse/tau_eff - dV_dTau = -1.0_pReal * (dV_wait_inverse_dTau+dV_run_inverse_dTau) & - / (v_wait_inverse+v_run_inverse)**2.0_pReal - ddot_gamma_dtau = dV_dTau*stt%rho_mob(:,en)*prm%b_sl - else where significantStress - dot_gamma_sl = 0.0_pReal - ddot_gamma_dtau = 0.0_pReal - end where significantStress + dV_wait_inverse_dTau = -1.0_pReal * v_wait_inverse * prm%p * prm%q * Q_kB_T & + * (stressRatio**(prm%p-1.0_pReal)) & + * (1.0_pReal-StressRatio_p)**(prm%q-1.0_pReal) & + / prm%tau_0 + dV_run_inverse_dTau = -1.0_pReal * v_run_inverse/tau_eff + dV_dTau = -1.0_pReal * (dV_wait_inverse_dTau+dV_run_inverse_dTau) & + / (v_wait_inverse+v_run_inverse)**2.0_pReal + ddot_gamma_dtau = dV_dTau*stt%rho_mob(:,en)*prm%b_sl + else where significantStress + dot_gamma_sl = 0.0_pReal + ddot_gamma_dtau = 0.0_pReal + end where significantStress end associate @@ -955,34 +949,35 @@ pure subroutine kinetics_tw(Mp,T,dot_gamma_sl,ph,en,& integer :: i,s1,s2 + associate(prm => param(ph), stt => state(ph), dst => dependentState(ph)) - do i = 1, prm%sum_N_tw - tau(i) = math_tensordot(Mp,prm%P_tw(1:3,1:3,i)) - isFCC: if (prm%fccTwinTransNucleation) then - s1=prm%fcc_twinNucleationSlipPair(1,i) - s2=prm%fcc_twinNucleationSlipPair(2,i) - if (tau(i) < dst%tau_r_tw(i,en)) then ! ToDo: correct? - Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+& - abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/& ! ToDo: MD: it would be more consistent to use shearrates from state - (prm%L_tw*prm%b_sl(i))*& - (1.0_pReal-exp(-prm%V_cs/(kB*T)*(dst%tau_r_tw(i,en)-tau(i)))) ! P_ncs - else - Ndot0=0.0_pReal - end if - else isFCC - Ndot0=prm%dot_N_0_tw(i) - endif isFCC - enddo + do i = 1, prm%sum_N_tw + tau(i) = math_tensordot(Mp,prm%P_tw(1:3,1:3,i)) + isFCC: if (prm%fccTwinTransNucleation) then + s1=prm%fcc_twinNucleationSlipPair(1,i) + s2=prm%fcc_twinNucleationSlipPair(2,i) + if (tau(i) < dst%tau_r_tw(i,en)) then ! ToDo: correct? + Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+& + abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/& + (prm%L_tw*prm%b_sl(i))*& + (1.0_pReal-exp(-prm%V_cs/(kB*T)*(dst%tau_r_tw(i,en)-tau(i)))) + else + Ndot0=0.0_pReal + end if + else isFCC + Ndot0=prm%dot_N_0_tw(i) + endif isFCC + enddo - significantStress: where(tau > tol_math_check) - StressRatio_r = (dst%tau_hat_tw(:,en)/tau)**prm%r - dot_gamma_tw = prm%gamma_char * dst%V_tw(:,en) * Ndot0*exp(-StressRatio_r) - ddot_gamma_dtau = (dot_gamma_tw*prm%r/tau)*StressRatio_r - else where significantStress - dot_gamma_tw = 0.0_pReal - ddot_gamma_dtau = 0.0_pReal - end where significantStress + significantStress: where(tau > tol_math_check) + StressRatio_r = (dst%tau_hat_tw(:,en)/tau)**prm%r + dot_gamma_tw = prm%gamma_char * dst%V_tw(:,en) * Ndot0*exp(-StressRatio_r) + ddot_gamma_dtau = (dot_gamma_tw*prm%r/tau)*StressRatio_r + else where significantStress + dot_gamma_tw = 0.0_pReal + ddot_gamma_dtau = 0.0_pReal + end where significantStress end associate @@ -1021,36 +1016,37 @@ pure subroutine kinetics_tr(Mp,T,dot_gamma_sl,ph,en,& Ndot0, & stressRatio_s, & ddot_gamma_dtau - integer :: i,s1,s2 + + associate(prm => param(ph), stt => state(ph), dst => dependentState(ph)) - do i = 1, prm%sum_N_tr - tau(i) = math_tensordot(Mp,prm%P_tr(1:3,1:3,i)) - isFCC: if (prm%fccTwinTransNucleation) then - s1=prm%fcc_twinNucleationSlipPair(1,i) - s2=prm%fcc_twinNucleationSlipPair(2,i) - if (tau(i) < dst%tau_r_tr(i,en)) then ! ToDo: correct? - Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+& - abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/& ! ToDo: MD: it would be more consistent to use shearrates from state - (prm%L_tr*prm%b_sl(i))*& - (1.0_pReal-exp(-prm%V_cs/(kB*T)*(dst%tau_r_tr(i,en)-tau(i)))) ! P_ncs - else - Ndot0=0.0_pReal - end if - else isFCC - Ndot0=prm%dot_N_0_tr(i) - endif isFCC - enddo + do i = 1, prm%sum_N_tr + tau(i) = math_tensordot(Mp,prm%P_tr(1:3,1:3,i)) + isFCC: if (prm%fccTwinTransNucleation) then + s1=prm%fcc_twinNucleationSlipPair(1,i) + s2=prm%fcc_twinNucleationSlipPair(2,i) + if (tau(i) < dst%tau_r_tr(i,en)) then ! ToDo: correct? + Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+& + abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/& + (prm%L_tr*prm%b_sl(i))*& + (1.0_pReal-exp(-prm%V_cs/(kB*T)*(dst%tau_r_tr(i,en)-tau(i)))) + else + Ndot0=0.0_pReal + end if + else isFCC + Ndot0=prm%dot_N_0_tr(i) + endif isFCC + enddo - significantStress: where(tau > tol_math_check) - StressRatio_s = (dst%tau_hat_tr(:,en)/tau)**prm%s - dot_gamma_tr = dst%V_tr(:,en) * Ndot0*exp(-StressRatio_s) - ddot_gamma_dtau = (dot_gamma_tr*prm%s/tau)*StressRatio_s - else where significantStress - dot_gamma_tr = 0.0_pReal - ddot_gamma_dtau = 0.0_pReal - end where significantStress + significantStress: where(tau > tol_math_check) + StressRatio_s = (dst%tau_hat_tr(:,en)/tau)**prm%s + dot_gamma_tr = dst%V_tr(:,en) * Ndot0*exp(-StressRatio_s) + ddot_gamma_dtau = (dot_gamma_tr*prm%s/tau)*StressRatio_s + else where significantStress + dot_gamma_tr = 0.0_pReal + ddot_gamma_dtau = 0.0_pReal + end where significantStress end associate diff --git a/src/phase_mechanical_plastic_kinehardening.f90 b/src/phase_mechanical_plastic_kinehardening.f90 index 880b128a9..f1c9b0332 100644 --- a/src/phase_mechanical_plastic_kinehardening.f90 +++ b/src/phase_mechanical_plastic_kinehardening.f90 @@ -359,11 +359,11 @@ module subroutine plastic_kinehardening_results(ph,group) case ('xi') if(prm%sum_N_sl>0) call results_writeDataset(stt%xi,group,trim(prm%output(o)), & 'resistance against plastic slip','Pa') - case ('tau_b') !ToDo: chi + case ('chi') if(prm%sum_N_sl>0) call results_writeDataset(stt%chi,group,trim(prm%output(o)), & 'back stress','Pa') case ('sgn(gamma)') - if(prm%sum_N_sl>0) call results_writeDataset(stt%sgn_gamma,group,trim(prm%output(o)), & ! ToDo: could be int + if(prm%sum_N_sl>0) call results_writeDataset(int(stt%sgn_gamma),group,trim(prm%output(o)), & 'sense of shear','1') case ('chi_0') if(prm%sum_N_sl>0) call results_writeDataset(stt%chi_0,group,trim(prm%output(o)), & diff --git a/src/prec.f90 b/src/prec.f90 index 620647b82..3090eb67c 100644 --- a/src/prec.f90 +++ b/src/prec.f90 @@ -27,11 +27,6 @@ module prec real(pReal), parameter :: tol_math_check = 1.0e-8_pReal !< tolerance for internal math self-checks (rotation) - - type :: group_float !< variable length datatype used for storage of state - real(pReal), dimension(:), pointer :: p - end type group_float - type :: tState integer :: & sizeState = 0, & !< size of state diff --git a/src/quit.f90 b/src/quit.f90 index 786241d85..6361ff783 100644 --- a/src/quit.f90 +++ b/src/quit.f90 @@ -6,7 +6,10 @@ !-------------------------------------------------------------------------------------------------- subroutine quit(stop_id) #include - use PetscSys + use PETScSys +#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY) + use MPI_f08 +#endif use HDF5 implicit none