466 lines
19 KiB
Fortran
466 lines
19 KiB
Fortran
!##############################################################
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MODULE crystallite
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!##############################################################
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! *** Solution at single crystallite level ***
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!
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CONTAINS
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!
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!
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!********************************************************************
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! Calculates the stress for a single component
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!********************************************************************
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!***********************************************************************
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!*** calculation of stress (P), stiffness (dPdF), ***
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!*** and announcment of any ***
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!*** acceleration of the Newton-Raphson correction ***
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!***********************************************************************
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subroutine SingleCrystallite(&
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msg,& ! return message
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P,& ! first PK stress
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dPdF,& ! consistent tangent
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post_results,& ! plot results from constitutive model
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Lp,& ! plastic velocity gradient
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Fp_new,& ! new plastic deformation gradient
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Fe_new,& ! new "elastic" deformation gradient
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state_new,& ! new state variable array
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dt,& ! time increment
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cp_en,& ! element number
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ip,& ! integration point number
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grain,& ! grain number
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updateJaco,& ! update of Jacobian required
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Temperature,& ! temperature of crystallite
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Fg_new,& ! new global deformation gradient
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Fg_old,& ! old global deformation gradient
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Fp_old,& ! old plastic deformation gradient
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state_old) ! old state variable array
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!
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use prec, only: pReal,pInt,pert_Fg,subStepMin, nCutback
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use debug
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use constitutive, only: constitutive_Nstatevars,constitutive_Nresults
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use mesh, only: mesh_element
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use math, only: math_Mandel6to33,math_Mandel33to6,math_Mandel3333to66,&
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math_I3,math_det3x3,math_invert3x3
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implicit none
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!
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character(len=*) msg
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logical updateJaco,error,cuttedBack,guessNew
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integer(pInt) cp_en,ip,grain,k,l, nCutbacks, maxCutbacks
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real(pReal) Temperature
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real(pReal) dt,dt_aim,subFrac,subStep,det
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real(pReal), dimension(3,3) :: Lp,Lp_pert,inv
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real(pReal), dimension(3,3) :: Fg_old,Fg_current,Fg_new,Fg_pert,Fg_aim,deltaFg
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real(pReal), dimension(3,3) :: Fp_old,Fp_current,Fp_new,Fp_pert
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real(pReal), dimension(3,3) :: Fe_current,Fe_new,Fe_pert
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real(pReal), dimension(3,3) :: P,P_pert
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real(pReal), dimension(3,3,3,3) :: dPdF
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real(pReal), dimension(constitutive_Nstatevars(grain,ip,cp_en)) :: state_old,state_new
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real(pReal), dimension(constitutive_Nstatevars(grain,ip,cp_en)) :: state_current,state_bestguess,state_pert
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real(pReal), dimension(constitutive_Nresults(grain,ip,cp_en)) :: post_results
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!
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deltaFg = Fg_new-Fg_old
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subFrac = 0.0_pReal
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subStep = 1.0_pReal
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nCutbacks = 0_pInt
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maxCutbacks = 0_pInt
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!
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Fg_aim = Fg_old ! make "new", "aim" a synonym for "old"
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Fp_new = Fp_old
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call math_invert3x3(Fp_old,inv,det,error)
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!$OMP CRITICAL (evilmatmul)
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Fe_new = matmul(Fg_old,inv)
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!$OMP END CRITICAL (evilmatmul)
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state_bestguess = state_new ! remember potentially available state guess
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state_new = state_old
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!
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cuttedBack = .false.
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guessNew = .true.
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!
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! begin the cutback loop
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do while (subStep > subStepMin) ! continue until finished or too much cut backing
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if (.not. cuttedBack) then
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Fg_current = Fg_aim ! wind forward
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Fp_current = Fp_new
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Fe_current = Fe_new
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state_current = state_new
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endif
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!
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Fg_aim = Fg_current + subStep*deltaFg ! aim for Fg
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dt_aim = subStep*dt ! aim for dt
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if (guessNew) &
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state_new = state_bestguess ! try best available guess for state
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if (dt_aim > 0.0_pReal) then
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call math_invert3x3(Fg_aim,inv,det,error) ! inv of Fg_aim
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!$OMP CRITICAL (evilmatmul)
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Lp = 0.5_pReal*Lp + 0.5_pReal*(math_I3 - matmul(Fp_current,matmul(inv,Fe_current)))/dt_aim ! interpolate Lp and L
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!$OMP END CRITICAL (evilmatmul)
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endif
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!!$OMP CRITICAL (timeint)
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call TimeIntegration(msg,Lp,Fp_new,Fe_new,P,state_new,post_results,.true., & ! def gradients and PK2 at end of time step
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dt_aim,cp_en,ip,grain,Temperature,Fg_old,Fg_aim,state_current)
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!!$OMP END CRITICAL (timeint)
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!
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if (msg == 'ok') then
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cuttedBack = .false. ! no cut back required
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guessNew = .false. ! keep the Lp
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subFrac = subFrac + subStep
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subStep = 1.0_pReal - subFrac ! try one go
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nCutbacks = 0_pInt ! rest cutbackcounter
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if (debugger) then
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!$OMP CRITICAL (write2out)
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write (6,*) '--------- one go -----------++##'
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!$OMP END CRITICAL (write2out)
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endif
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else
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nCutbacks = nCutbacks + 1 ! record additional cutback
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maxCutbacks=max(nCutbacks,maxCutbacks)! remember maximum number of cutbacks
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cuttedBack = .true. ! encountered problems -->
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guessNew = .true. ! redo plastic Lp guess
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subStep = subStep / 2.0_pReal ! cut time step in half
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state_bestguess = state_current ! current state is then best guess
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if (debugger) then
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!$OMP CRITICAL (write2out)
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write (6,*) '>>>>>>>>>>>>>>>>>>>> cutback <<<<<<<<<<<<<<<<<<<<<<'
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!$OMP END CRITICAL (write2out)
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endif
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endif
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enddo ! potential substepping
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!
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!$OMP CRITICAL (cutback)
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debug_cutbackDistribution(min(nCutback,maxCutbacks)+1) = debug_cutbackDistribution(min(nCutback,maxCutbacks)+1)+1
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!$OMP END CRITICAL (cutback)
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!
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if (msg /= 'ok') return ! solution not reached --> report back
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!!$OMP CRITICAL (write2out)
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! write(6,*) '*************************'
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! write(6,*) '*************************'
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! write(6,*) 'updateJaco', updateJaco, cp_en, ip
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! write(6,*) '*************************'
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! write(6,*) '*************************'
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!!$OMP END CRITICAL (write2out)
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if (updateJaco) then ! consistent tangent using
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do k=1,3
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do l=1,3
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Fg_pert = Fg_new ! initialize perturbed Fg
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Fg_pert(k,l) = Fg_pert(k,l) + pert_Fg ! perturb single component
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Lp_pert = Lp
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state_pert = state_new ! initial guess from end of time step
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!!$OMP CRITICAL (timeint)
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call TimeIntegration(msg,Lp_pert,Fp_pert,Fe_pert,P_pert,state_pert,post_results,.false., & ! def gradients and PK2 at end of time step
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dt_aim,cp_en,ip,grain,Temperature,Fg_old,Fg_pert,state_current)
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!!$OMP END CRITICAL (timeint)
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!!$OMP CRITICAL (write2out)
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! if(cp_en==61 .and. ip==1) then
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! write (6,*) k, l
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! write (6,*) msg
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! write (6,*) Lp_pert
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! write (6,*) Fp_pert
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! write (6,*) Fe_pert
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! write (6,*) P_pert
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! write (6,*) state_pert
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! write (6,*) post_results
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! write (6,*) dt_aim
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! write (6,*) cp_en
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! write (6,*) ip
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! write (6,*) grain
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! write (6,*) Temperature
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! write (6,*) Fg_pert
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! write (6,*) Fp_current
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! write (6,*) state_current
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! endif
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!!$OMP END CRITICAL (write2out)
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if (msg == 'ok') &
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dPdF(:,:,k,l) = (P_pert-P)/pert_Fg ! constructing tangent dP_ij/dFg_kl only if valid forward difference
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! otherwise leave component unchanged
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!!$OMP CRITICAL (write2out)
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! write(6,*) '*************************'
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! write(6,*) cp_en, ip
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! write(6,*) 'dPdF_kl', k, l
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! write(6,*) dPdF(:,:,k,l)
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! write(6,*) '*************************'
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!!$OMP END CRITICAL (write2out)
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enddo
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enddo
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endif
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!
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msg = 'ok' ! a new consistent tangent was computed even if msg was not ok for all components
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!
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return
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!
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END SUBROUTINE
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!
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!***********************************************************************
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!*** fully-implicit two-level time integration ***
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!*** based on a residuum in Lp and intermediate ***
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!*** acceleration of the Newton-Raphson correction ***
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!***********************************************************************
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SUBROUTINE TimeIntegration(&
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msg,& ! return message
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Lpguess,& ! guess of plastic velocity gradient
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Fp_new,& ! new plastic deformation gradient
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Fe_new,& ! new "elastic" deformation gradient
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P,& ! 1nd PK stress (taken as initial guess if /= 0)
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state,& ! current microstructure at end of time inc (taken as guess if /= 0)
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results,& ! post results from constitutive
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wantsConstitutiveResults,& ! its flag
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!
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dt,& ! time increment
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cp_en,& ! element number
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ip,& ! integration point number
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grain,& ! grain number
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Temperature,& ! temperature
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Fg_new,& ! new total def gradient
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Fp_old,& ! former plastic def gradient
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state_old) ! former microstructure
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use prec
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use debug
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use mesh, only: mesh_element
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use constitutive, only: constitutive_Nstatevars,&
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constitutive_homogenizedC,constitutive_dotState,constitutive_LpAndItsTangent,&
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constitutive_Nresults,constitutive_Microstructure,constitutive_post_results
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use math
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use IO
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implicit none
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!
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character(len=*) msg
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logical failed,wantsConstitutiveResults
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integer(pInt) cp_en, ip, grain
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integer(pInt) iOuter,iInner,dummy, i,j,k,l,m,n
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real(pReal) dt, Temperature, det, p_hydro, leapfrog,maxleap
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real(pReal), dimension(6) :: Tstar_v
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real(pReal), dimension(9,9) :: dLp,dTdLp,dRdLp,invdRdLp,eye2
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real(pReal), dimension(6,6) :: C_66
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real(pReal), dimension(3,3) :: Fg_new,Fp_new,invFp_new,Fp_old,invFp_old,Fe_new
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real(pReal), dimension(3,3) :: P,Tstar
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real(pReal), dimension(3,3) :: Lp,Lpguess,Lpguess_old,Rinner,Rinner_old,A,B,BT,AB,BTA
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real(pReal), dimension(3,3,3,3) :: C
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real(pReal), dimension(constitutive_Nstatevars(grain, ip, cp_en)) :: state_old,state,ROuter
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real(pReal), dimension(constitutive_Nresults(grain,ip,cp_en)) :: results
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!
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msg = 'ok' ! error-free so far
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eye2 = math_identity2nd(9)
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call math_invert3x3(Fp_old,invFp_old,det,failed) ! inversion of Fp_old
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if (failed) then
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msg = 'inversion Fp_old'
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return
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endif
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!$OMP CRITICAL (evilmatmul)
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A = matmul(transpose(invFp_old), matmul(transpose(Fg_new),matmul(Fg_new,invFp_old)))
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!$OMP END CRITICAL (evilmatmul)
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!
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if (all(state == 0.0_pReal)) then
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state = state_old ! former state guessed, if none specified
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endif
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iOuter = 0_pInt ! outer counter
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!
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!
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Outer: do ! outer iteration: State
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iOuter = iOuter+1
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if (iOuter > nOuter) then
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msg = 'limit Outer iteration'
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!$OMP CRITICAL (out)
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debug_OuterLoopDistribution(nOuter) = debug_OuterLoopDistribution(nOuter)+1
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!$OMP END CRITICAL (out)
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return
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endif
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call constitutive_Microstructure(state,Temperature,grain,ip,cp_en)
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C_66 = constitutive_HomogenizedC(state, grain, ip, cp_en)
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C = math_Mandel66to3333(C_66) ! 4th rank elasticity tensor
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!
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iInner = 0_pInt
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leapfrog = 1.0_pReal ! correction as suggested by invdRdLp-step
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maxleap = 1024.0_pReal ! preassign maximum acceleration level
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!
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Lpguess_old = Lpguess ! consider present Lpguess good
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!
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Inner: do ! inner iteration: Lp
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iInner = iInner+1
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if (iInner > nInner) then ! too many loops required
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Lpguess=Lpguess_old ! do not trust the last update
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msg = 'limit Inner iteration'
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!$OMP CRITICAL (in)
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debug_InnerLoopDistribution(nInner) = debug_InnerLoopDistribution(nInner)+1
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!$OMP END CRITICAL (in)
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return
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endif
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!
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B = math_i3 - dt*Lpguess
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BT = transpose(B)
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!$OMP CRITICAL (evilmatmul)
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AB = matmul(A,B)
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BTA = matmul(BT,A)
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Tstar_v = 0.5_pReal*matmul(C_66,math_mandel33to6(matmul(BT,AB)-math_I3))
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!$OMP END CRITICAL (evilmatmul)
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Tstar = math_Mandel6to33(Tstar_v)
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p_hydro=(Tstar_v(1)+Tstar_v(2)+Tstar_v(3))/3.0_pReal
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forall(i=1:3) Tstar_v(i) = Tstar_v(i)-p_hydro ! subtract hydrostatic pressure
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!!$OMP CRITICAL (calcLp)
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call constitutive_LpAndItsTangent(Lp,dLp, &
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Tstar_v,state,Temperature,grain,ip,cp_en)
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!!$OMP END CRITICAL (calcLp)
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!!$OMP CRITICAL (write2out)
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!if(cp_en==61 .and. ip==1) then
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! write(6,*)
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! write(6,*) '*************************'
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! write(6,*) iInner, iOuter
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! write(6,*) cp_en, ip
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! write(6,*) 'Tstar_v'
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! write(6,*) Tstar_v
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! write(6,*) 'A'
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! write(6,*) A
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! write(6,*) 'B'
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! write(6,*) B
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! write(6,*) 'AB'
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! write(6,*) AB
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! write(6,*) 'BTA'
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! write(6,*) BTA
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! write(6,*) 'C_66'
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! write(6,*) C_66
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! write(6,*) '*************************'
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! write(6,*)
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! call flush(6)
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!endif
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!!$OMP END CRITICAL (write2out)
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!
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Rinner = Lpguess - Lp ! update current residuum
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!!$OMP CRITICAL (write2out)
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! write(6,*)
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! write(6,*) '*************************'
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! write(6,*) iInner, iOuter
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! write(6,*) cp_en, ip
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! write(6,*) 'Rinner'
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! write(6,*) Rinner
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! write(6,*) 'Lp'
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! write(6,*) Lp
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! write(6,*) 'Lpguess'
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! write(6,*) Lpguess
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!!$OMP END CRITICAL (write2out)
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!
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if (.not.(any(Rinner/=Rinner)) .and. & ! exclude any NaN in residuum
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( (maxval(abs(Rinner)) < abstol_Inner) .or. & ! below abs tol .or.
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( any(abs(dt*Lpguess) > relevantStrain) .and. & ! worth checking? .and.
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maxval(abs(Rinner/Lpguess),abs(dt*Lpguess) > relevantStrain) < reltol_Inner & ! below rel tol
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) &
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) &
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) &
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exit Inner ! convergence
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!
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! check for acceleration/deceleration in Newton--Raphson correction
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!
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if (any(Rinner/=Rinner) .and. & ! NaN occured at regular speed
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leapfrog == 1.0) then
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Lpguess = Lpguess_old ! restore known good guess
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msg = 'NaN present' ! croak for cutback
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return
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elseif (leapfrog > 1.0_pReal .and. & ! at fast pace ?
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(sum(Rinner*Rinner) > sum(Rinner_old*Rinner_old) .or. & ! worse residuum
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sum(Rinner*Rinner_old) < 0.0_pReal) .or. & ! residuum changed sign (overshoot)
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any(Rinner/=Rinner) ) then ! NaN
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maxleap = 0.5_pReal * leapfrog ! limit next acceleration
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leapfrog = 1.0_pReal ! grinding halt
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else ! better residuum
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dTdLp = 0.0_pReal ! calc dT/dLp
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forall (i=1:3,j=1:3,k=1:3,l=1:3,m=1:3,n=1:3) &
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dTdLp(3*(i-1)+j,3*(k-1)+l) = dTdLp(3*(i-1)+j,3*(k-1)+l) + &
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C(i,j,l,n)*AB(k,n)+C(i,j,m,l)*BTA(m,k)
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dTdLp = -0.5_pReal*dt*dTdLp
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!$OMP CRITICAL (evilmatmul)
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dRdLp = eye2 - matmul(dLp,dTdLp) ! calc dR/dLp
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!$OMP END CRITICAL (evilmatmul)
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invdRdLp = 0.0_pReal
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call math_invert(9,dRdLp,invdRdLp,dummy,failed) ! invert dR/dLp --> dLp/dR
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if (failed) then
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msg = 'inversion dR/dLp'
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if (debugger) then
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!$OMP CRITICAL (write2out)
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write (6,*) msg
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write (6,'(a,/,9(9(e9.3,x)/))') 'dRdLp', dRdLp(1:9,:)
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write (6,*) 'state',state
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write (6,'(a,/,3(3(f12.7,x)/))') 'Lpguess',Lpguess(1:3,:)
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write (6,*) 'Tstar',Tstar_v
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!$OMP END CRITICAL (write2out)
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endif
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return
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endif
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!
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Rinner_old = Rinner ! remember current residuum
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Lpguess_old = Lpguess ! remember current Lp guess
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if (iInner > 1 .and. leapfrog < maxleap) &
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leapfrog = 2.0_pReal * leapfrog ! accelerate if ok
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endif
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!
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Lpguess = Lpguess_old ! start from current guess
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Rinner = Rinner_old ! use current residuum
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forall (i=1:3,j=1:3,k=1:3,l=1:3) & ! leapfrog to updated Lpguess
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Lpguess(i,j) = Lpguess(i,j) - leapfrog*invdRdLp(3*(i-1)+j,3*(k-1)+l)*Rinner(k,l)
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enddo Inner
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!
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!$OMP CRITICAL (in)
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debug_InnerLoopDistribution(iInner) = debug_InnerLoopDistribution(iInner)+1
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!$OMP END CRITICAL (in)
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!!$OMP CRITICAL (stateupdate)
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ROuter = state - state_old - &
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dt*constitutive_dotState(Tstar_v,state,Temperature,&
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grain,ip,cp_en) ! residuum from evolution of microstructure
|
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!!$OMP END CRITICAL (stateupdate)
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|
state = state - ROuter ! update of microstructure
|
|
! if (iOuter==nOuter) then
|
|
!!$OMP CRITICAL (write2out)
|
|
! write (6,*) 'WARNING: Outer loop has not really converged'
|
|
!!$OMP END CRITICAL (write2out)
|
|
! exit Outer
|
|
! endif
|
|
if (maxval(abs(Router/state),state /= 0.0_pReal) < reltol_Outer) exit Outer
|
|
enddo Outer
|
|
!
|
|
!$OMP CRITICAL (out)
|
|
debug_OuterLoopDistribution(iOuter) = debug_OuterLoopDistribution(iOuter)+1
|
|
!$OMP END CRITICAL (out)
|
|
|
|
!$OMP CRITICAL (evilmatmul)
|
|
invFp_new = matmul(invFp_old,B)
|
|
!$OMP END CRITICAL (evilmatmul)
|
|
call math_invert3x3(invFp_new,Fp_new,det,failed)
|
|
if (failed) then
|
|
msg = 'inversion Fp_new^-1'
|
|
return
|
|
endif
|
|
!
|
|
if (wantsConstitutiveResults) then ! get the post_results upon request
|
|
results = 0.0_pReal
|
|
results = constitutive_post_results(Tstar_v,state,Temperature,dt,grain,ip,cp_en)
|
|
endif
|
|
!
|
|
Fp_new = Fp_new*det**(1.0_pReal/3.0_pReal) ! regularize Fp by det = det(InvFp_new) !!
|
|
forall (i=1:3) Tstar_v(i) = Tstar_v(i)+p_hydro ! add hydrostatic component back
|
|
!$OMP CRITICAL (evilmatmul)
|
|
Fe_new = matmul(Fg_new,invFp_new) ! calc resulting Fe
|
|
P = matmul(Fe_new,matmul(Tstar,transpose(invFp_new))) ! first PK stress
|
|
!$OMP END CRITICAL (evilmatmul)
|
|
!
|
|
!!$OMP CRITICAL (write2out)
|
|
! write(6,*)
|
|
! write(6,*) '*************************'
|
|
! write(6,*) cp_en, ip
|
|
! write(6,*) iInner, iOuter
|
|
! write(6,*) 'P'
|
|
! write(6,*) P
|
|
! write(6,*) '*************************'
|
|
!!$OMP END CRITICAL (write2out)
|
|
return
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
END MODULE
|
|
!##############################################################
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