From dd5f45399454f16c6fb684e0a73402497d1fc245 Mon Sep 17 00:00:00 2001 From: Philip Eisenlohr Date: Thu, 18 Oct 2012 09:53:26 +0000 Subject: [PATCH] mainly cosmetics. added some comments. changed debug levels for some outputs. corrected (probably non-essential) check for NaN in FPI stressIntegrator. --- code/crystallite.f90 | 122 ++++++++++++++++++++----------------------- 1 file changed, 57 insertions(+), 65 deletions(-) diff --git a/code/crystallite.f90 b/code/crystallite.f90 index e5e19ded3..9bb870d1a 100644 --- a/code/crystallite.f90 +++ b/code/crystallite.f90 @@ -1155,9 +1155,9 @@ do n = 1_pInt,4_pInt mySizeDotState = constitutive_sizeDotState(g,i,e) write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST >> updateState at el ip g ',e,i,g write(6,*) - write(6,'(a,/,(12x,12(e12.5,1x)))') '<< CRYST >> dotState', constitutive_dotState(g,i,e)%p(1:mySizeDotState) + write(6,'(a,/,(12x,12(e12.6,1x)))') '<< CRYST >> dotState', constitutive_dotState(g,i,e)%p(1:mySizeDotState) write(6,*) - write(6,'(a,/,(12x,12(e12.5,1x)))') '<< CRYST >> new state', constitutive_state(g,i,e)%p(1:mySizeDotState) + write(6,'(a,/,(12x,12(e12.6,1x)))') '<< CRYST >> new state', constitutive_state(g,i,e)%p(1:mySizeDotState) write(6,*) endif #endif @@ -2195,9 +2195,9 @@ if (numerics_integrationMode < 2) then .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) then write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST >> update state at el ip g ',e,i,g write(6,*) - write(6,'(a,/,(12x,12(e12.5,1x)))') '<< CRYST >> dotState', constitutive_dotState(g,i,e)%p(1:mySizeDotState) + write(6,'(a,/,(12x,12(e12.6,1x)))') '<< CRYST >> dotState', constitutive_dotState(g,i,e)%p(1:mySizeDotState) write(6,*) - write(6,'(a,/,(12x,12(e12.5,1x)))') '<< CRYST >> new state', constitutive_state(g,i,e)%p(1:mySizeDotState) + write(6,'(a,/,(12x,12(e12.6,1x)))') '<< CRYST >> new state', constitutive_state(g,i,e)%p(1:mySizeDotState) write(6,*) endif #endif @@ -2348,19 +2348,17 @@ real(pReal), dimension(constitutive_maxSizeDotState) :: & stateResiduum logical singleRun ! flag indicating computation for single (g,i,e) triple - -if (present(ee) .and. present(ii) .and. present(gg)) then +singleRun = present(ee) .and. present(ii) .and. present(gg) +if (singleRun) then eIter = ee iIter(1:2,ee) = ii gIter(1:2,ee) = gg - singleRun = .true. else eIter = FEsolving_execElem(1:2) do e = eIter(1),eIter(2) iIter(1:2,e) = FEsolving_execIP(1:2,e) gIter(1:2,e) = [1_pInt,homogenization_Ngrains(mesh_element(3,e))] enddo - singleRun = .false. endif @@ -2393,12 +2391,12 @@ endif if (crystallite_todo(g,i,e)) then if ( any(constitutive_dotState(g,i,e)%p/=constitutive_dotState(g,i,e)%p) & ! NaN occured in dotState .or. crystallite_dotTemperature(g,i,e)/=crystallite_dotTemperature(g,i,e) ) then ! NaN occured in dotTemperature - if (.not. crystallite_localPlasticity(g,i,e)) then ! if broken non-local... + if (.not. crystallite_localPlasticity(g,i,e)) then ! if broken is a non-local... !$OMP CRITICAL (checkTodo) - crystallite_todo = crystallite_todo .and. crystallite_localPlasticity ! ...all non-locals skipped + crystallite_todo = crystallite_todo .and. crystallite_localPlasticity ! ...all non-locals done (and broken) !$OMP END CRITICAL (checkTodo) - else ! if broken local... - crystallite_todo(g,i,e) = .false. ! ... skip this one next time + else ! broken one was local... + crystallite_todo(g,i,e) = .false. ! ... done (and broken) endif endif endif @@ -2440,8 +2438,8 @@ do while (any(crystallite_todo) .and. NiterationState < nState ) call constitutive_microstructure(crystallite_Temperature(g,i,e), crystallite_Fe(1:3,1:3,g,i,e), & crystallite_Fp(1:3,1:3,g,i,e), g, i, e) ! update dependent state variables to be consistent with basic states endif - constitutive_previousDotState2(g,i,e)%p = constitutive_previousDotState(g,i,e)%p ! age previous dotState - constitutive_previousDotState(g,i,e)%p = constitutive_dotState(g,i,e)%p ! age previous dotState + constitutive_previousDotState2(g,i,e)%p = constitutive_previousDotState(g,i,e)%p ! remember previous dotState + constitutive_previousDotState(g,i,e)%p = constitutive_dotState(g,i,e)%p ! remember current dotState enddo; enddo; enddo !$OMP ENDDO @@ -2451,13 +2449,12 @@ do while (any(crystallite_todo) .and. NiterationState < nState ) !$OMP DO do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains if (crystallite_todo(g,i,e)) then - if (.not. crystallite_integrateStress(g,i,e)) then ! if broken ... - if (.not. crystallite_localPlasticity(g,i,e)) then ! ... and non-local... + if (.not. crystallite_integrateStress(g,i,e)) then ! if function call says broken ... + crystallite_todo(g,i,e) = .false. ! ... then skip me + if (.not. crystallite_localPlasticity(g,i,e)) then ! ... me is non-local... !$OMP CRITICAL (checkTodo) crystallite_todo = crystallite_todo .and. crystallite_localPlasticity ! ... then all non-locals skipped !$OMP END CRITICAL (checkTodo) - else ! ... and local... - crystallite_todo(g,i,e) = .false. ! ... then skip only me endif endif endif @@ -2489,12 +2486,11 @@ do while (any(crystallite_todo) .and. NiterationState < nState ) if (crystallite_todo(g,i,e)) then if ( any(constitutive_dotState(g,i,e)%p/=constitutive_dotState(g,i,e)%p) & ! NaN occured in dotState .or. crystallite_dotTemperature(g,i,e)/=crystallite_dotTemperature(g,i,e) ) then ! NaN occured in dotTemperature - if (.not. crystallite_localPlasticity(g,i,e)) then ! if broken non-local... + crystallite_todo(g,i,e) = .false. ! ... skip me next time + if (.not. crystallite_localPlasticity(g,i,e)) then ! if me is non-local... !$OMP CRITICAL (checkTodo) crystallite_todo = crystallite_todo .and. crystallite_localPlasticity ! ...all non-locals skipped !$OMP END CRITICAL (checkTodo) - else ! if broken local... - crystallite_todo(g,i,e) = .false. ! ... skip this one next time endif endif endif @@ -2511,7 +2507,7 @@ do while (any(crystallite_todo) .and. NiterationState < nState ) ! --- state damper --- dot_prod12 = dot_product( constitutive_dotState(g,i,e)%p - constitutive_previousDotState(g,i,e)%p, & - constitutive_previousDotState(g,i,e)%p - constitutive_previousDotState2(g,i,e)%p ) + constitutive_previousDotState(g,i,e)%p - constitutive_previousDotState2(g,i,e)%p ) dot_prod22 = dot_product( constitutive_previousDotState(g,i,e)%p - constitutive_previousDotState2(g,i,e)%p, & constitutive_previousDotState(g,i,e)%p - constitutive_previousDotState2(g,i,e)%p ) if ( dot_prod22 > 0.0_pReal & @@ -2537,16 +2533,16 @@ do while (any(crystallite_todo) .and. NiterationState < nState ) - stateResiduum(1:mySizeDotState) crystallite_Temperature(g,i,e) = crystallite_Temperature(g,i,e) - temperatureResiduum #ifndef _OPENMP - if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0_pInt & + if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt & .and. ((e == debug_e .and. i == debug_i .and. g == debug_g) & .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) then write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST >> update state at el ip g ',e,i,g write(6,*) write(6,'(a,f6.1)') '<< CRYST >> statedamper ',statedamper write(6,*) - write(6,'(a,/,(12x,12(e12.5,1x)))') '<< CRYST >> state residuum',stateResiduum(1:mySizeDotState) + write(6,'(a,/,(12x,12(e12.6,1x)))') '<< CRYST >> state residuum',stateResiduum(1:mySizeDotState) write(6,*) - write(6,'(a,/,(12x,12(e12.5,1x)))') '<< CRYST >> new state',constitutive_state(g,i,e)%p(1:mySizeDotState) + write(6,'(a,/,(12x,12(e12.6,1x)))') '<< CRYST >> new state',constitutive_state(g,i,e)%p(1:mySizeDotState) write(6,*) endif #endif @@ -2684,14 +2680,15 @@ constitutive_state(g,i,e)%p(1:mySizeDotState) = constitutive_state(g,i,e)%p(1:my + constitutive_deltaState(g,i,e)%p(1:mySizeDotState) #ifndef _OPENMP -if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0_pInt & +if (any(constitutive_deltaState(g,i,e)%p(1:mySizeDotState) /= 0.0_pReal) & + .and. iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0_pInt & .and. ((e == debug_e .and. i == debug_i .and. g == debug_g) & .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) then write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST >> update state at el ip g ',e,i,g write(6,*) - write(6,'(a,/,(12x,12(e12.5,1x)))') '<< CRYST >> deltaState', constitutive_deltaState(g,i,e)%p(1:mySizeDotState) + write(6,'(a,/,(12x,12(e12.6,1x)))') '<< CRYST >> deltaState', constitutive_deltaState(g,i,e)%p(1:mySizeDotState) write(6,*) - write(6,'(a,/,(12x,12(e12.5,1x)))') '<< CRYST >> new state', constitutive_state(g,i,e)%p(1:mySizeDotState) + write(6,'(a,/,(12x,12(e12.6,1x)))') '<< CRYST >> new state', constitutive_state(g,i,e)%p(1:mySizeDotState) write(6,*) endif #endif @@ -2843,7 +2840,7 @@ endif !* feed local variables -Fp_current = crystallite_subFp0(1:3,1:3,g,i,e) +Fp_current = crystallite_subFp0(1:3,1:3,g,i,e) ! "Fp_current" is only used as temp var here... Lpguess_old = crystallite_Lp(1:3,1:3,g,i,e) ! consider present Lp good (i.e. worth remembering) ... Lpguess = crystallite_Lp(1:3,1:3,g,i,e) ! ... and take it as first guess @@ -2855,12 +2852,13 @@ if (all(invFp_current == 0.0_pReal)) then ! ... failed? #ifndef _OPENMP if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt) then write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST >> integrateStress failed on invFp_current inversion at el ip g ',e,i,g - if (iand(debug_level(debug_crystallite), debug_levelSelective) > 0_pInt & - .and. ((e == debug_e .and. i == debug_i .and. g == debug_g) & - .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) then - write(6,*) - write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> invFp_new',math_transpose33(invFp_new(1:3,1:3)) - endif +! QUESTION: all FP_current == 0.0, why reporting FP_new ?? +! if (iand(debug_level(debug_crystallite), debug_levelSelective) > 0_pInt & +! .and. ((e == debug_e .and. i == debug_i .and. g == debug_g) & +! .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) then +! write(6,*) +! write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> invFp_new',math_transpose33(invFp_new(1:3,1:3)) +! endif endif #endif return @@ -2871,10 +2869,10 @@ A = math_mul33x33(Fg_new,invFp_current) ! int !* start LpLoop with normal step length NiterationStress = 0_pInt -steplength0 = 1.0_pReal -steplength = steplength0 -steplength_max = 16.0_pReal jacoCounter = 0_pInt +steplength0 = 1.0_pReal +steplength_max = 16.0_pReal +steplength = steplength0 LpLoop: do NiterationStress = NiterationStress + 1_pInt @@ -2885,7 +2883,7 @@ LpLoop: do if (NiterationStress > nStress) then #ifndef _OPENMP if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt) then - write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST >> integrateStress reached loop limit at el ip g ',e,i,g + write(6,'(a,i3,a,i8,1x,i2,1x,i3)') '<< CRYST >> integrateStress reached loop limit',nStress,' at el ip g ',e,i,g write(6,*) endif #endif @@ -2893,7 +2891,7 @@ LpLoop: do endif - !* calculate 2nd Piola-Kirchhoff stress tensor + !* calculate (elastic) 2nd Piola--Kirchhoff stress tensor and its tangent from constitutive law B = math_I3 - dt*Lpguess Fe = math_mul33x33(A,B) ! current elastic deformation tensor @@ -2903,12 +2901,13 @@ LpLoop: do forall(n=1_pInt:3_pInt) Tstar_v(n) = Tstar_v(n) - p_hydro ! get deviatoric stress tensor - !* calculate plastic velocity gradient and its tangent according to constitutive law + !* calculate plastic velocity gradient and its tangent from constitutive law - if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt) then + if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt) & call system_clock(count=tick,count_rate=tickrate,count_max=maxticks) - endif + call constitutive_LpAndItsTangent(Lp_constitutive, dLp_dT_constitutive, Tstar_v, crystallite_Temperature(g,i,e), g, i, e) + if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt) then call system_clock(count=tock,count_rate=tickrate,count_max=maxticks) !$OMP CRITICAL (debugTimingLpTangent) @@ -2938,13 +2937,11 @@ LpLoop: do aTol = max(rTol_crystalliteStress * maxval(max(abs(Lpguess),abs(Lp_constitutive))), & ! absolute tolerance from largest acceptable relative error aTol_crystalliteStress) ! minimum lower cutoff if (.not. any(residuum /= residuum) & ! no convergence if NaN in residuum - .and. maxval(abs(residuum)) < aTol ) then ! converged if all below absolute tolerance... - exit LpLoop - endif + .and. maxval(abs(residuum)) < aTol ) exit LpLoop ! converged if all below absolute tolerance... - !* NaN occured at regular speed -> return - if (steplength >= steplength0 .and. any(residuum /= residuum)) then + !* NaN occurred at regular speed -> return + if (steplength <= steplength0 .and. any(residuum /= residuum)) then #ifndef _OPENMP if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt) then write(6,'(a,i8,1x,i2,1x,i3,a,i3,a)') '<< CRYST >> integrateStress encountered NaN at el ip g ',e,i,g,& @@ -2952,7 +2949,7 @@ LpLoop: do ' >> returning..!' endif #endif - return + return ! me = .false. to inform integrator about problem endif @@ -2964,15 +2961,11 @@ LpLoop: do !* Armijo rule is fullfilled (norm of residuum was reduced by at least 0.01 of what was expected) if (math_norm33(residuum) <= math_norm33(residuum_old) + 0.01_pReal * steplength * expectedImprovement) then - !* reduced step length -> return to normal step length if (steplength < steplength0) then - steplength = steplength0 - - !* normal step length without change in sign of residuum -> accelerate if not yet at maximum speed - elseif (sum(residuum * residuum_old) >= 0.0_pReal .and. steplength + 1_pInt <= steplength_max) then - steplength = steplength + 1.0_pReal + steplength = steplength0 ! return to normal step length + elseif (sum(residuum * residuum_old) >= 0.0_pReal) then + steplength = min(steplength_max,steplength + 1.0_pReal) ! no change in sign of residuum -> accelerate up to maximum speed endif - !* Armijo rule not fullfilled -> try smaller step size in same direction else steplength = 0.5_pReal * steplength @@ -2987,9 +2980,7 @@ LpLoop: do if (.not. any(residuum /= residuum) & .and. math_norm33(residuum) <= math_norm33(residuum_old) + 0.01_pReal * steplength * expectedImprovement & .and. sum(residuum * residuum_old) >= 0.0_pReal) then - if (steplength + 1_pInt <= steplength_max) then - steplength = steplength + 1.0_pReal - endif + steplength = min(steplength_max,steplength + 1.0_pReal) ! accelerate up to maximum speed !* something went wrong at accelerated speed? -> return to regular speed and try again else @@ -2999,6 +2990,13 @@ LpLoop: do '; iteration ', NiterationStress endif #endif + if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt) then + !$OMP CRITICAL (distributionLeapfrogBreak) + debug_LeapfrogBreakDistribution(NiterationStress,numerics_integrationMode) = & + debug_LeapfrogBreakDistribution(NiterationStress,numerics_integrationMode) + 1_pInt + !$OMP END CRITICAL (distributionLeapfrogBreak) + endif + !* NaN occured -> use old guess and residuum if (any(residuum /= residuum)) then Lpguess = Lpguess_old @@ -3007,12 +3005,6 @@ LpLoop: do steplength_max = max(steplength - 1.0_pReal, 1.0_pReal) ! limit acceleration steplength = steplength0 ! grinding halt jacoCounter = 0_pInt ! reset counter for Jacobian update (we want to do an update next time!) - if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt) then - !$OMP CRITICAL (distributionLeapfrogBreak) - debug_LeapfrogBreakDistribution(NiterationStress,numerics_integrationMode) = & - debug_LeapfrogBreakDistribution(NiterationStress,numerics_integrationMode) + 1_pInt - !$OMP END CRITICAL (distributionLeapfrogBreak) - endif endif endif endif