diff --git a/trunk/CPFEM.f90 b/trunk/CPFEM.f90 index 79d3ad0b7..58f85ace8 100644 --- a/trunk/CPFEM.f90 +++ b/trunk/CPFEM.f90 @@ -22,15 +22,13 @@ real(pReal), dimension (:,:,:,:,:), allocatable :: CPFEM_Fp_old real(pReal), dimension (:,:,:,:,:), allocatable :: CPFEM_Fp_new real(pReal), dimension (:,:,:,:), allocatable :: CPFEM_jaco_old - real(pReal), dimension(6,6) :: CPFEM_dummy_jacobian - real(pReal) CPFEM_dummy_stress + real(pReal), parameter :: CPFEM_odd_stress = 1e15_pReal, CPFEM_odd_jacobian = 1e50_pReal integer(pInt) :: CPFEM_inc_old = 0_pInt integer(pInt) :: CPFEM_subinc_old = 1_pInt integer(pInt) :: CPFEM_cycle_old = -1_pInt integer(pInt) :: CPFEM_Nresults = 4_pInt ! three Euler angles plus volume fraction logical :: CPFEM_first_call = .true. - CONTAINS !********************************************************* @@ -73,9 +71,6 @@ ! *** Old jacobian (consistent tangent) *** allocate(CPFEM_jaco_old(6,6,mesh_maxNips,mesh_NcpElems)) ; CPFEM_jaco_old = 0.0_pReal ! -! *** dummy Jacobian and stress returned in odd cycles - CPFEM_dummy_jacobian=1.0e50_pReal*math_identity2nd(6) - CPFEM_dummy_stress = 1e5_pReal ! ! *** Output to MARC output file *** write(6,*) @@ -107,23 +102,31 @@ ! use prec, only: pReal,pInt use debug - use math, only: math_init, invnrmMandel + use math, only: math_init, invnrmMandel, math_identity2nd use mesh, only: mesh_init,mesh_FEasCP, mesh_NcpElems, FE_Nips, FE_mapElemtype, mesh_element use crystal, only: crystal_Init - use constitutive, only: constitutive_init,constitutive_state_old,constitutive_state_new + use constitutive, only: constitutive_init,constitutive_state_old,constitutive_state_new,material_Cslip_66 implicit none -! - integer(pInt) CPFEM_inc, CPFEM_subinc, CPFEM_cn, CPFEM_en, CPFEM_in, cp_en, CPFEM_ngens, i, e - real(pReal) ffn(3,3), ffn1(3,3), Temperature, CPFEM_dt, CPFEM_stress(CPFEM_ngens), CPFEM_jaco(CPFEM_ngens,CPFEM_ngens) + + integer(pInt) CPFEM_inc, CPFEM_subinc, CPFEM_cn, CPFEM_en, CPFEM_in, cp_en, CPFEM_ngens, i,j, e + real(pReal) ffn(3,3),ffn1(3,3),Temperature,CPFEM_dt,CPFEM_stress(CPFEM_ngens),CPFEM_jaco(CPFEM_ngens,CPFEM_ngens) logical CPFEM_stress_recovery -! + ! calculate only every second cycle -if(mod(CPFEM_cn,2)==0) then -! really calculate only in first call of new cycle and when in stress recovery - if(CPFEM_cn/=CPFEM_cycle_old .and. (CPFEM_stress_recovery .or. CPFEM_cn==0)) then -! initialization step - if (CPFEM_first_call) then -! three dimensional stress state ? + + if(mod(CPFEM_cn,2) /= 0) then ! odd cycle: record data for use in even cycle and return stiff result for this odd cycle + cp_en = mesh_FEasCP('elem',CPFEM_en) + CPFEM_Temperature(CPFEM_in, cp_en) = Temperature + CPFEM_ffn_all(:,:,CPFEM_in, cp_en) = ffn + CPFEM_ffn1_all(:,:,CPFEM_in, cp_en) = ffn1 + CPFEM_stress(1:CPFEM_ngens) = CPFEM_odd_stress + CPFEM_jaco(1:CPFEM_ngens,1:CPFEM_ngens) = CPFEM_odd_jacobian*math_identity2nd(CPFEM_ngens) + + else ! even cycle: really calculate only in first call of new cycle and when in stress recovery + + if(CPFEM_cn/=CPFEM_cycle_old .and. CPFEM_stress_recovery) then + if (CPFEM_first_call) then ! initialization step + ! three dimensional stress state ? call math_init() call mesh_init() call crystal_Init() @@ -132,47 +135,47 @@ if(mod(CPFEM_cn,2)==0) then CPFEM_Temperature = Temperature CPFEM_first_call = .false. endif - if (CPFEM_inc==CPFEM_inc_old) then ! not a new increment -! case of a new subincrement:update starting with subinc 2 - if (CPFEM_subinc > CPFEM_subinc_old) then + + if (CPFEM_inc == CPFEM_inc_old) then ! not a new increment + if (CPFEM_subinc > CPFEM_subinc_old) then ! new subincrement: update starting with subinc 2 CPFEM_sigma_old = CPFEM_sigma_new CPFEM_Fp_old = CPFEM_Fp_new constitutive_state_old = constitutive_state_new CPFEM_subinc_old = CPFEM_subinc endif - else ! new increment + else ! new increment CPFEM_sigma_old = CPFEM_sigma_new CPFEM_Fp_old = CPFEM_Fp_new constitutive_state_old = constitutive_state_new CPFEM_inc_old = CPFEM_inc CPFEM_subinc_old = 1_pInt endif - CPFEM_cycle_old=CPFEM_cn + CPFEM_cycle_old = CPFEM_cn + + debug_cutbackDistribution = 0_pInt ! initialize debugging data + debug_InnerLoopDistribution = 0_pInt + debug_OuterLoopDistribution = 0_pInt + ! this shall be done in a parallel loop in the future - debug_cutbackDistribution = 0_pInt - debug_stressLoopDistribution = 0_pInt - debug_stateLoopDistribution = 0_pInt + do e=1,mesh_NcpElems do i=1,FE_Nips(FE_mapElemtype(mesh_element(2,e))) +! debugger = (e==1 .and. i==1) call CPFEM_stressIP(CPFEM_cn, CPFEM_dt, i, e) enddo enddo + + call debug_info() ! output of debugging/performance statistics end if + ! return stress and jacobi ! Mandel: 11, 22, 33, SQRT(2)*12, SQRT(2)*23, SQRT(2)*13 ! Marc: 11, 22, 33, 12, 23, 13 cp_en = mesh_FEasCP('elem', CPFEM_en) - CPFEM_stress(1:CPFEM_ngens)=invnrmMandel(1:CPFEM_ngens)*CPFEM_stress_all(1:CPFEM_ngens, CPFEM_in, cp_en) - CPFEM_jaco(1:CPFEM_ngens,1:CPFEM_ngens)=CPFEM_jaco_old(1:CPFEM_ngens,1:CPFEM_ngens, CPFEM_in, cp_en) - forall(i=1:CPFEM_ngens) CPFEM_jaco(1:CPFEM_ngens,i)=CPFEM_jaco(1:CPFEM_ngens,i)*invnrmMandel(1:CPFEM_ngens) - else -! record data for use in second cycle and return fixed result - cp_en = mesh_FEasCP('elem',CPFEM_en) - CPFEM_Temperature(CPFEM_in, cp_en) = Temperature - CPFEM_ffn_all(:,:,CPFEM_in, cp_en) = ffn - CPFEM_ffn1_all(:,:,CPFEM_in, cp_en) = ffn1 - CPFEM_stress(1:CPFEM_ngens) = CPFEM_dummy_stress - CPFEM_jaco(1:CPFEM_ngens,1:CPFEM_ngens)=CPFEM_dummy_jacobian(1:CPFEM_ngens,1:CPFEM_ngens) + CPFEM_stress(1:CPFEM_ngens) = invnrmMandel(1:CPFEM_ngens)*CPFEM_stress_all(1:CPFEM_ngens, CPFEM_in, cp_en) + CPFEM_jaco(1:CPFEM_ngens,1:CPFEM_ngens) = CPFEM_jaco_old(1:CPFEM_ngens,1:CPFEM_ngens, CPFEM_in, cp_en) + forall(i=1:CPFEM_ngens) & + CPFEM_jaco(1:CPFEM_ngens,i) = CPFEM_jaco(1:CPFEM_ngens,i)*invnrmMandel(1:CPFEM_ngens) end if return @@ -190,21 +193,21 @@ if(mod(CPFEM_cn,2)==0) then use prec, only: pReal,pInt,ijaco,nCutback use debug - use math, only: math_pDecomposition,math_RtoEuler, inDeg + use math, only: math_pDecomposition,math_RtoEuler, inDeg, math_I3, math_invert3x3 use IO, only: IO_error use mesh, only: mesh_element use constitutive -! + implicit none integer(pInt), parameter :: i_now = 1_pInt,i_then = 2_pInt character(len=128) msg integer(pInt) CPFEM_cn,cp_en,CPFEM_in,grain,i logical updateJaco,error - real(pReal) CPFEM_dt,dt,t,volfrac + real(pReal) CPFEM_dt,dt,t,volfrac,det real(pReal), dimension(6) :: cs,Tstar_v real(pReal), dimension(6,6) :: cd - real(pReal), dimension(3,3) :: Fe,U,R,deltaFg + real(pReal), dimension(3,3) :: Fe,U,R,deltaFg,invFgthen,invFpnow,Lp real(pReal), dimension(3,3,2) :: Fg,Fp real(pReal), dimension(constitutive_maxNstatevars,2) :: state @@ -218,16 +221,26 @@ if(mod(CPFEM_cn,2)==0) then ! ------------------------------------------- i = 0_pInt ! cutback counter + dt = CPFEM_dt state(:,i_now) = constitutive_state_old(:,grain,CPFEM_in,cp_en) Fg(:,:,i_now) = CPFEM_ffn_all(:,:,CPFEM_in,cp_en) Fp(:,:,i_now) = CPFEM_Fp_old(:,:,grain,CPFEM_in,cp_en) + invFgthen = 0.0_pReal + invFpnow = 0.0_pReal + call math_invert3x3(CPFEM_ffn1_all(:,:,CPFEM_in,cp_en),invFgthen,det,error) + call math_invert3x3(Fp(:,:,i_now),invFpnow,det,error) + if (dt /= 0.0_pReal) then + Lp = (math_I3-matmul(Fp(:,:,i_now),matmul(invFgthen,matmul(Fg(:,:,i_now),invFpnow))))/dt ! fully plastic initial guess + else + Lp = 0.0_pReal ! fully elastic guess + endif deltaFg = CPFEM_ffn1_all(:,:,CPFEM_in,cp_en)-CPFEM_ffn_all(:,:,CPFEM_in,cp_en) - dt = CPFEM_dt - Tstar_v = CPFEM_sigma_old(:,grain,CPFEM_in,cp_en) ! use last result as initial guess + Tstar_v = CPFEM_sigma_old(:,grain,CPFEM_in,cp_en) ! use last result as initial guess Fg(:,:,i_then) = Fg(:,:,i_now) - state(:,i_then) = 0.0_pReal ! state_old as initial guess + Fp(:,:,i_then) = Fp(:,:,i_now) + state(:,i_then) = 0.0_pReal ! state_old as initial guess t = 0.0_pReal ! ------- crystallite integration ----------- @@ -241,24 +254,22 @@ if(mod(CPFEM_cn,2)==0) then Fg(:,:,i_then) = CPFEM_ffn1_all(:,:,CPFEM_in,cp_en) ! final Fg endif - call CPFEM_stressCrystallite(msg,cs,cd,Tstar_v,Fp(:,:,i_then),Fe,state(:,i_then),& + call CPFEM_stressCrystallite(msg,cs,cd,Tstar_v,Lp,Fp(:,:,i_then),Fe,state(:,i_then),& t,cp_en,CPFEM_in,grain,updateJaco .and. t==CPFEM_dt,& Fg(:,:,i_now),Fg(:,:,i_then),Fp(:,:,i_now),state(:,i_now)) if (msg == 'ok') then ! solution converged if (t == CPFEM_dt) then - debug_cutbackDistribution(i) = debug_cutbackDistribution(i)+1 - exit ! reached final "then" + debug_cutbackDistribution(i+1) = debug_cutbackDistribution(i+1)+1 + exit ! reached final "then" endif else ! solution not found i = i+1_pInt ! inc cutback counter -! write(6,*) 'ncut:', i if (i > nCutback) then ! limit exceeded? + debug_cutbackDistribution(nCutback+1) = debug_cutbackDistribution(nCutback+1)+1 + write(6,*) write(6,*) 'cutback limit --> '//msg - write(6,*) 'Grain: ',grain - write(6,*) 'Integration point: ',CPFEM_in - write(6,*) 'Element: ',mesh_element(1,cp_en) call IO_error(600) - return ! byebye + return ! byebye else t = t-dt ! rewind time Fg(:,:,i_then) = Fg(:,:,i_then)-deltaFg ! rewind Fg @@ -283,7 +294,7 @@ if(mod(CPFEM_cn,2)==0) then write(6,*) 'Grain: ',grain write(6,*) 'Integration point: ',CPFEM_in write(6,*) 'Element: ',mesh_element(1,cp_en) - call IO_error(600) + call IO_error(650) return endif CPFEM_results(1:3,grain,CPFEM_in,cp_en) = math_RtoEuler(transpose(R))*inDeg ! orientation @@ -299,15 +310,13 @@ if(mod(CPFEM_cn,2)==0) then !******************************************************************** ! Calculates the stress for a single component -! it is based on the paper by Kalidindi et al.: -! J. Mech. Phys, Solids Vol. 40, No. 3, pp. 537-569, 1992 -! it is modified to use anisotropic elasticity matrix !******************************************************************** subroutine CPFEM_stressCrystallite(& msg,& ! return message cs,& ! Cauchy stress vector dcs_de,& ! consistent tangent Tstar_v,& ! second Piola-Kirchoff stress tensor + Lp,& ! guess of plastic velocity gradient Fp_new,& ! new plastic deformation gradient Fe_new,& ! new "elastic" deformation gradient state_new,& ! new state variable array @@ -323,7 +332,9 @@ if(mod(CPFEM_cn,2)==0) then state_old) ! old state variable array use prec, only: pReal,pInt,pert_e + use debug use constitutive, only: constitutive_Nstatevars + use mesh, only: mesh_element use math, only: math_Mandel6to33,mapMandel implicit none @@ -331,17 +342,15 @@ if(mod(CPFEM_cn,2)==0) then logical updateJaco integer(pInt) cp_en,CPFEM_in,grain,i real(pReal) dt - real(pReal), dimension(3,3) :: Fg_old,Fg_new,Fg_pert,Fp_old,Fp_new,Fp_pert,Fe_new,Fe_pert,E_pert + real(pReal), dimension(3,3) :: Lp,Fg_old,Fg_new,Fg_pert,Fp_old,Fp_new,Fp_pert,Fe_new,Fe_pert,E_pert real(pReal), dimension(6) :: cs,Tstar_v,Tstar_v_pert real(pReal), dimension(6,6) :: dcs_de real(pReal), dimension(constitutive_Nstatevars(grain,CPFEM_in,cp_en)) :: state_old,state_new,state_pert - call CPFEM_timeIntegration(msg,Fp_new,Fe_new,Tstar_v,state_new, & ! def gradients and PK2 at end of time step - dt,cp_en,CPFEM_in,grain,Fg_new,Fp_old,state_old) - - if (msg /= 'ok') return + call CPFEM_timeIntegration(msg,Lp,Fp_new,Fe_new,Tstar_v,state_new, & ! def gradients and PK2 at end of time step + dt,cp_en,CPFEM_in,grain,Fg_new,Fg_old,Fp_old,state_old) + if (msg /= 'ok') return ! solution not reached --> report back cs = CPFEM_CauchyStress(Tstar_v,Fe_new) ! Cauchy stress - if (updateJaco) then ! consistent tangent using numerical perturbation of Fg do i = 1,6 ! Fg component E_pert = 0.0_pReal @@ -350,9 +359,9 @@ if(mod(CPFEM_cn,2)==0) then Fg_pert = Fg_new+matmul(E_pert,Fg_old) ! perturbated Fg Tstar_v_pert = Tstar_v ! initial guess from end of time step - state_pert = state_new ! initial guess from end of time step - call CPFEM_timeIntegration(msg,Fp_pert,Fe_pert,Tstar_v_pert,state_pert, & - dt,cp_en,CPFEM_in,grain,Fg_pert,Fp_old,state_old) + state_pert = state_new ! initial guess from end of time step + call CPFEM_timeIntegration(msg,Lp,Fp_pert,Fe_pert,Tstar_v_pert,state_pert, & + dt,cp_en,CPFEM_in,grain,Fg_pert,Fg_old,Fp_old,state_old) if (msg /= 'ok') then msg = 'consistent tangent --> '//msg return @@ -369,24 +378,29 @@ if(mod(CPFEM_cn,2)==0) then !*********************************************************************** !*** fully-implicit two-level time integration *** +!*** based on a residuum in Lp and intermediate *** +!*** acceleration of the Newton-Raphson correction *** !*********************************************************************** SUBROUTINE CPFEM_timeIntegration(& msg,& ! return message + Lpguess,& ! guess of plastic velocity gradient Fp_new,& ! new plastic deformation gradient Fe_new,& ! new "elastic" deformation gradient Tstar_v,& ! 2nd PK stress (taken as initial guess if /= 0) - state_new,& ! current microstructure at end of time inc (taken as guess if /= 0) + state,& ! current microstructure at end of time inc (taken as guess if /= 0) ! dt,& ! time increment cp_en,& ! element number CPFEM_in,& ! integration point number grain,& ! grain number Fg_new,& ! new total def gradient + Fg_old,& ! old total def gradient Fp_old,& ! former plastic def gradient state_old) ! former microstructure use prec use debug + use mesh, only: mesh_element use constitutive, only: constitutive_Nstatevars,& constitutive_homogenizedC,constitutive_dotState,constitutive_LpAndItsTangent,& constitutive_Microstructure @@ -395,130 +409,136 @@ if(mod(CPFEM_cn,2)==0) then character(len=*) msg integer(pInt) cp_en, CPFEM_in, grain - integer(pInt) iState,iStress,dummy, i,j,k,l,m - real(pReal) dt,det, p_hydro - real(pReal), dimension(6) :: Tstar_v,dTstar_v,Rstress, T_elastic, Rstress_old - real(pReal), dimension(6,6) :: C_66,Jacobi,invJacobi - real(pReal), dimension(3,3) :: Fg_new,Fp_old,Fp_new,Fe_new,invFp_old,invFp_new,Lp,A,B,AB - real(pReal), dimension(3,3,3,3) :: dLp, LTL - real(pReal), dimension(constitutive_Nstatevars(grain, CPFEM_in, cp_en)) :: state_old,state_new,dstate,Rstate,RstateS + integer(pInt) iOuter,iInner,dummy, i,j,k,l,m,n + real(pReal) dt, det, p_hydro, max_dlnLp, max_deltalnLp, leapfrog,maxleap + real(pReal), dimension(6) :: Tstar_v + real(pReal), dimension(9) :: deltaLp,deltaR + + real(pReal), dimension(9,9) :: dLp,dTdLp,dRdLp,invdRdLp,eye2 + real(pReal), dimension(6,6) :: C_66 + real(pReal), dimension(3,3) :: Fg_new,invFg_new,Fg_old,Fp_new,invFp_new,Fp_old,invFp_old,Fe_new,Fe_old + real(pReal), dimension(3,3) :: Tstar + real(pReal), dimension(3,3) :: Lp,Lpguess,Lpguess_old,dLpguess,Rinner,Rinner_old,A,B,BT,AB,BTA + real(pReal), dimension(3,3,3,3) :: C + real(pReal), dimension(constitutive_Nstatevars(grain, CPFEM_in, cp_en)) :: state_old,state,ROuter logical failed msg = 'ok' ! error-free so far - - call math_invert3x3(Fp_old,invFp_old,det,failed) ! inversion of Fp + + eye2 = math_identity2nd(9) + call math_invert3x3(Fp_old,invFp_old,det,failed) ! inversion of Fp_old if (failed) then msg = 'inversion Fp_old' return endif + call math_invert3x3(Fg_new,invFg_new,det,failed) ! inversion of Fg_new + if (failed) then + msg = 'inversion Fg_new' + return + endif + Fe_old = matmul(Fg_new,invFp_old) + A = matmul(transpose(Fe_old), Fe_old) - A = matmul(Fg_new,invFp_old) ! actually Fe - A = matmul(transpose(A), A) + if (all(state == 0.0_pReal)) state = state_old ! former state guessed, if none specified + iOuter = 0_pInt ! outer counter -! former state guessed, if none specified - if (all(state_new == 0.0_pReal)) state_new = state_old - RstateS = state_new - iState = 0_pInt - - Rstress = Tstar_v - Rstress_old=Rstress - -state: do ! outer iteration: state - iState = iState+1 - if (iState > nState) then - msg = 'limit state iteration' - debug_stateLoopDistribution(nState) = debug_stateLoopDistribution(nState)+1 +Outer: do ! outer iteration: State + iOuter = iOuter+1 + if (iOuter > nOuter) then + msg = 'limit Outer iteration' + debug_OuterLoopDistribution(nOuter) = debug_OuterLoopDistribution(nOuter)+1 return endif - call constitutive_Microstructure(state_new,CPFEM_Temperature(CPFEM_in,cp_en),grain,CPFEM_in,cp_en) - C_66 = constitutive_HomogenizedC(state_new, grain, CPFEM_in, cp_en) + call constitutive_Microstructure(state,CPFEM_Temperature(CPFEM_in,cp_en),grain,CPFEM_in,cp_en) + C_66 = constitutive_HomogenizedC(state, grain, CPFEM_in, cp_en) + C = math_Mandel66to3333(C_66) ! 4th rank elasticity tensor + + iInner = 0_pInt + leapfrog = 1.0_pReal ! correction as suggested by invdRdLp-step + maxleap = 1024.0_pReal ! preassign maximum acceleration level - iStress = 0_pInt -stress: do ! inner iteration: stress - iStress = iStress+1 - if (iStress > nStress) then ! too many loops required - msg = 'limit stress iteration' - debug_stressLoopDistribution(nStress) = debug_stateLoopDistribution(nStress)+1 +Inner: do ! inner iteration: Lp + iInner = iInner+1 + if (iInner > nInner) then ! too many loops required + msg = 'limit Inner iteration' + debug_InnerLoopDistribution(nInner) = debug_InnerLoopDistribution(nInner)+1 return endif - p_hydro=(Tstar_v(1)+Tstar_v(2)+Tstar_v(3))/3.0_pReal - forall(i=1:3) Tstar_v(i)=Tstar_v(i)-p_hydro - call constitutive_LpAndItsTangent(Lp,dLp,Tstar_v,state_new,CPFEM_Temperature(CPFEM_in,cp_en),grain,CPFEM_in,cp_en) - B = math_I3-dt*Lp -! B = B / math_det3x3(B)**(1.0_pReal/3.0_pReal) + B = math_i3 - dt*Lpguess + BT = transpose(B) AB = matmul(A,B) - T_elastic= 0.5_pReal*matmul(C_66,math_Mandel33to6(matmul(transpose(B),AB)-math_I3)) - p_hydro=(T_elastic(1)+T_elastic(2)+T_elastic(3))/3.0_pReal - forall(i=1:3) T_elastic(i)=T_elastic(i)-p_hydro - Rstress = Tstar_v - T_elastic -! step size control: if residuum does not improve redo iteration with reduced step size - if(maxval(abs(Rstress)) > maxval(abs(Rstress_old)) .and. & - maxval(abs(Rstress)) > abstol_ResStress .and. iStress > 1) then - Tstar_v=Tstar_v+0.5*dTstar_v - dTstar_v=0.5*dTstar_v - cycle + BTA = matmul(BT,A) + Tstar_v = 0.5_pReal*matmul(C_66,math_mandel33to6(matmul(BT,AB)-math_I3)) + Tstar = math_Mandel6to33(Tstar_v) + p_hydro=(Tstar_v(1)+Tstar_v(2)+Tstar_v(3))/3.0_pReal + forall(i=1:3) Tstar_v(i) = Tstar_v(i)-p_hydro ! subtract hydrostatic pressure + call constitutive_LpAndItsTangent(Lp,dLp, & + Tstar_v,state,CPFEM_Temperature(CPFEM_in,cp_en),grain,CPFEM_in,cp_en) + Rinner = Lpguess - Lp ! update current residuum + if (( maxval(abs(Rinner)) < abstol_Inner ) .or. & + ( any(abs(dt*Lpguess) > relevantStrain) .and. & + maxval(abs(Rinner/Lpguess),abs(dt*Lpguess) > relevantStrain) < reltol_Inner )& + ) exit Inner + + ! check for acceleration/deceleration in Newton--Raphson correction + + if (leapfrog > 1.0_pReal .and. & + (sum(Rinner*Rinner) > sum(Rinner_old*Rinner_old) .or. & ! worse residuum + sum(Rinner*Rinner_old) < 0.0_pReal)) then ! residuum changed sign (overshoot) + + maxleap = 0.5_pReal * leapfrog ! limit next acceleration + leapfrog = 1.0_pReal ! grinding halt + + else ! better residuum + + dTdLp = 0.0_pReal ! calc dT/dLp + forall (i=1:3,j=1:3,k=1:3,l=1:3,m=1:3,n=1:3) & + dTdLp(3*(i-1)+j,3*(k-1)+l) = dTdLp(3*(i-1)+j,3*(k-1)+l) + & + C(i,j,l,n)*AB(k,n)+C(i,j,m,l)*BTA(m,k) + dTdLp = -0.5_pReal*dt*dTdLp + + dRdLp = eye2 - matmul(dLp,dTdLp) ! calc dR/dLp + + invdRdLp = 0.0_pReal + call math_invert(9,dRdLp,invdRdLp,dummy,failed) ! invert dR/dLp --> dLp/dR + if (failed) then + msg = 'inversion dR/dLp' + return + endif + + Rinner_old = Rinner ! remember current residuum + Lpguess_old = Lpguess ! remember current Lp guess + if (iInner > 1 .and. leapfrog < maxleap) & + leapfrog = 2.0_pReal * leapfrog ! accelerate endif - if (iStress > 1 .and. & - (maxval(abs(Tstar_v)) < abstol_Stress .or. maxval(abs(Rstress/maxval(abs(Tstar_v)))) < reltol_Stress)) exit stress -! update stress guess using inverse of dRes/dTstar (Newton--Raphson) - LTL = 0.0_pReal - do i=1,3 - do j=1,3 - do k=1,3 - do l=1,3 - do m=1,3 - LTL(i,j,k,l) = LTL(i,j,k,l) + dLp(j,i,m,k)*AB(m,l) + AB(m,i)*dLp(m,j,k,l) - enddo - enddo - enddo - enddo - enddo - Jacobi = math_identity2nd(6) + 0.5_pReal*dt*matmul(C_66,math_Mandel3333to66(LTL)) - j = 0_pInt - call math_invert6x6(Jacobi,invJacobi,dummy,failed) - do while (failed .and. j <= nReg) - forall (i=1:6) Jacobi(i,i) = 1.05_pReal*maxval(Jacobi(i,:)) ! regularization - call math_invert6x6(Jacobi,invJacobi,dummy,failed) - j = j+1 - enddo - if (failed) then - msg = 'regularization Jacobi' - return - endif - dTstar_v = matmul(invJacobi,Rstress) ! correction to Tstar - Rstress_old=Rstress - Tstar_v = Tstar_v-dTstar_v - + Lpguess = Lpguess_old ! start from current guess + Rinner = Rinner_old ! use current residuum + forall (i=1:3,j=1:3,k=1:3,l=1:3) & ! leapfrog to updated Lpguess + Lpguess(i,j) = Lpguess(i,j) - leapfrog*invdRdLp(3*(i-1)+j,3*(k-1)+l)*Rinner(k,l) + + enddo Inner + + debug_InnerLoopDistribution(iInner) = debug_InnerLoopDistribution(iInner)+1 + ROuter = state - state_old - & + dt*constitutive_dotState(Tstar_v,state,CPFEM_Temperature(CPFEM_in,cp_en),& + grain,CPFEM_in,cp_en) ! evolution of microstructure + state = state - ROuter + if (maxval(abs(Router/state),state /= 0.0_pReal) < reltol_Outer) exit Outer - enddo stress - debug_stressLoopDistribution(iStress) = debug_stressLoopDistribution(iStress)+1 - Tstar_v = 0.5_pReal*matmul(C_66,math_Mandel33to6(matmul(transpose(B),AB)-math_I3)) - !if ((printer==1_pInt).AND.(CPFEM_in==1_pInt).AND.(cp_en==1_pInt)) then - !write(6,'(A10, 24ES12.3)') 'state_new', state_new - !write(6,'(A10, 6ES12.3)') 'Tstar_v', Tstar_v - !endif - dstate = dt*constitutive_dotState(Tstar_v,state_new,CPFEM_Temperature(CPFEM_in,cp_en),grain,CPFEM_in,cp_en) ! evolution of microstructure - Rstate = state_new - (state_old+dstate) - RstateS = 0.0_pReal - forall (i=1:constitutive_Nstatevars(grain,CPFEM_in,cp_en), state_new(i)/=0.0_pReal) & - RstateS(i) = Rstate(i)/state_new(i) - state_new = state_old+dstate - - if (maxval(abs(RstateS)) < reltol_State) exit state - - enddo state - debug_stateLoopDistribution(iState) = debug_stateLoopDistribution(iState)+1 + enddo Outer + debug_OuterLoopDistribution(iOuter) = debug_OuterLoopDistribution(iOuter)+1 invFp_new = matmul(invFp_old,B) call math_invert3x3(invFp_new,Fp_new,det,failed) if (failed) then msg = 'inversion Fp_new' return endif - Fp_new = Fp_new*det**(1.0_pReal/3.0_pReal) ! det = det(InvFp_new) !! - Fe_new = matmul(Fg_new,invFp_new) + Fp_new = Fp_new*det**(1.0_pReal/3.0_pReal) ! regularize Fp by det = det(InvFp_new) !! + Fe_new = matmul(Fg_new,invFp_new) ! calc resulting Fe + forall (i=1:3) Tstar_v(i) = Tstar_v(i)+p_hydro ! add hydrostatic component back return END SUBROUTINE @@ -526,7 +546,7 @@ stress: do ! inner iteration: stress FUNCTION CPFEM_CauchyStress(PK_v,Fe) !*********************************************************************** -!*** Cauchy stress calculation *** +!*** Cauchy stress calculation *** !*********************************************************************** use prec, only: pReal,pInt use math, only: math_Mandel33to6,math_Mandel6to33,math_det3x3 diff --git a/trunk/IO.f90 b/trunk/IO.f90 index 5465ec077..aead9d537 100644 --- a/trunk/IO.f90 +++ b/trunk/IO.f90 @@ -558,7 +558,8 @@ !******************************************************************** SUBROUTINE IO_error(ID) - use prec, only: pInt + use prec, only: pInt + use debug implicit none @@ -566,23 +567,32 @@ character(len=80) msg select case (ID) - case (100) - msg='Unable to open input file.' - case (110) - msg='No materials specified via State Variable 2.' - case (120) - msg='No textures specified via State Variable 3.' + case (100) + + msg='Unable to open input file.' + + case (110) + + msg='No materials specified via State Variable 2.' + + case (120) + + msg='No textures specified via State Variable 3.' + case (200) msg='Error reading from material+texture file' case (300) msg='This material can only be used with & &elements with three direct stress components' case (400) - msg='Unknown alloy number specified' + msg='Unknown alloy number specified' + case (500) msg='Unknown lattice type specified' case (600) msg='Convergence not reached' + case (650) + msg='Polar decomposition failed' case (700) msg='Singular matrix in stress iteration' case default @@ -591,9 +601,12 @@ write(6,*) 'MPIE Material Routine Ver. 0.0 by the coding team' write(6,*) - write(6,*) msg - write(6,*) - call debug_info() + write(6,*) msg + + write(6,*) + + call debug_info() + call flush(6) call quit(9000+ID) diff --git a/trunk/prec.f90 b/trunk/prec.f90 index fa16f1634..dd9e8dba3 100644 --- a/trunk/prec.f90 +++ b/trunk/prec.f90 @@ -7,26 +7,19 @@ ! *** Precision of real and integer variables *** integer, parameter :: pReal = 8 integer, parameter :: pInt = 4 -! *** Numerical parameters *** -! *** How frequently the jacobian is recalculated *** - integer (pInt), parameter :: ijaco = 1_pInt -! *** Maximum number of internal cutbacks in time step *** - integer(pInt), parameter :: nCutback = 7_pInt -! *** Maximum number of regularization attempts for Jacobi inversion *** - integer(pInt), parameter :: nReg = 1_pInt -! *** Perturbation of strain array for numerical calculation of FEM Jacobi matrix *** - real(pReal), parameter :: pert_e=1.0e-5_pReal -! *** Maximum number of iterations in outer (state variables) loop *** - integer(pInt), parameter :: nState = 500_pInt -! *** Convergence criteria for outer (state variables) loop *** - real(pReal), parameter :: reltol_State = 1.0e-6_pReal -! *** Maximum number of iterations in inner (stress) loop *** - integer(pInt), parameter :: nStress = 1000_pInt -! *** Convergence criteria for inner (stress) loop *** - real(pReal), parameter :: reltol_Stress = 1.0e-6_pReal -! *** Convergence criteria for inner (stress) loop *** - real(pReal), parameter :: abstol_Stress = 1.0e3_pReal -! *** Convergence criteria for inner (stress) loop *** - real(pReal), parameter :: abstol_ResStress = 1.0_pReal + real(pReal), parameter :: relevantStrain = 1e-7 + +! *** Numerical parameters *** + +! *** How frequently the jacobian is recalculated *** + integer(pInt), parameter :: ijaco = 1_pInt ! frequency of FEM Jacobi update + integer(pInt), parameter :: nCutback = 10_pInt ! cutbacks in time-step integration + integer(pInt), parameter :: nReg = 1_pInt ! regularization attempts for Jacobi inversion + real(pReal), parameter :: pert_e = 1.0e-5_pReal ! strain perturbation for FEM Jacobi + integer(pInt), parameter :: nOuter = 10_pInt ! outer loop limit + integer(pInt), parameter :: nInner = 200_pInt ! inner loop limit + real(pReal), parameter :: reltol_Outer = 1.0e-4_pReal ! relative tolerance in outer loop (state) + real(pReal), parameter :: reltol_Inner = 1.0e-6_pReal ! relative tolerance in inner loop (Lp) + real(pReal), parameter :: abstol_Inner = 1.0e-8_pReal ! absolute tolerance in inner loop (Lp) END MODULE prec