diff --git a/CMakeLists.txt b/CMakeLists.txt index b630f7e46..a8e551373 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -29,6 +29,8 @@ else() endif() add_definitions("-D${DAMASK_SOLVER}") +set(CMAKE_Fortran_PREPROCESS "ON") + # EXPERIMENTAL: This might help to detect HDF5 and FFTW3 in the future if PETSc is not aware of them set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/externalpackages:$ENV{PKG_CONFIG_PATH}") pkg_check_modules(HDF5 hdf5) @@ -91,27 +93,24 @@ if(CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY") endif() -list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake) if (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") - include(Compiler-GNU) set(Fortran_COMPILER_VERSION_MIN 9.1) elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel") - include(Compiler-Intel) set(Fortran_COMPILER_VERSION_MIN 19) elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "IntelLLVM") - include(Compiler-IntelLLVM) set(Fortran_COMPILER_VERSION_MIN 19) elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "LLVMFlang") - include(Compiler-LLVMFlang) set(Fortran_COMPILER_VERSION_MIN 19) else() message(FATAL_ERROR "Compiler '${CMAKE_Fortran_COMPILER_ID}' not supported") endif() - if(CMAKE_Fortran_COMPILER_VERSION VERSION_LESS Fortran_COMPILER_VERSION_MIN) message(FATAL_ERROR "Version '${CMAKE_Fortran_COMPILER_VERSION}' of '${CMAKE_Fortran_COMPILER_ID}' is not supported") endif() +list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake) +include("Compiler-${CMAKE_Fortran_COMPILER_ID}") + file(STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_EXTERNAL_LIB REGEX "PETSC_EXTERNAL_LIB_BASIC = .*$?") string(REPLACE "PETSC_EXTERNAL_LIB_BASIC = " "" PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}") message("PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n") diff --git a/VERSION b/VERSION index 7c220c457..fdb577ca7 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -3.0.0-alpha8-196-gaed2643af +3.0.0-alpha8-207-ga80fce410 diff --git a/cmake/Compiler-GNU.cmake b/cmake/Compiler-GNU.cmake index ee58f8cc7..61ec2143b 100644 --- a/cmake/Compiler-GNU.cmake +++ b/cmake/Compiler-GNU.cmake @@ -19,9 +19,6 @@ set (STANDARD_CHECK "-std=f2018 -pedantic-errors" ) #------------------------------------------------------------------------------------------------ # Fine tuning compilation options -set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp") -# preprocessor - set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIE") # position independent code diff --git a/cmake/Compiler-Intel.cmake b/cmake/Compiler-Intel.cmake index 2182459ed..59ba6d74d 100644 --- a/cmake/Compiler-Intel.cmake +++ b/cmake/Compiler-Intel.cmake @@ -22,9 +22,6 @@ set (LINKER_FLAGS "${LINKER_FLAGS} -shared-intel") #------------------------------------------------------------------------------------------------ # Fine tuning compilation options -set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp") -# preprocessor - set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz") # disable flush underflow to zero, will be set if -O[1,2,3] diff --git a/cmake/Compiler-IntelLLVM.cmake b/cmake/Compiler-IntelLLVM.cmake index 4cdd2588d..3749b925f 100644 --- a/cmake/Compiler-IntelLLVM.cmake +++ b/cmake/Compiler-IntelLLVM.cmake @@ -24,9 +24,6 @@ set (LINKER_FLAGS "${LINKER_FLAGS} -shared-intel -fc=ifx") #------------------------------------------------------------------------------------------------ # Fine tuning compilation options -set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp") -# preprocessor - set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz") # disable flush underflow to zero, will be set if -O[1,2,3] diff --git a/cmake/Compiler-LLVMFlang.cmake b/cmake/Compiler-LLVMFlang.cmake index c6b0405bc..b28df7027 100644 --- a/cmake/Compiler-LLVMFlang.cmake +++ b/cmake/Compiler-LLVMFlang.cmake @@ -5,8 +5,8 @@ if (OPENMP) set (OPENMP_FLAGS "-fopenmp") endif () +set (STANDARD_CHECK "-std=f2018 -pedantic" ) + #------------------------------------------------------------------------------------------------ # Fine tuning compilation options -set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp") -# preprocessor diff --git a/src/phase_mechanical_plastic_nonlocal.f90 b/src/phase_mechanical_plastic_nonlocal.f90 index 166c30ea1..bd855e46f 100644 --- a/src/phase_mechanical_plastic_nonlocal.f90 +++ b/src/phase_mechanical_plastic_nonlocal.f90 @@ -44,8 +44,7 @@ submodule(phase:plastic) nonlocal ! BEGIN DEPRECATED integer, dimension(:,:,:), allocatable :: & iRhoU, & !< state indices for unblocked density - iV, & !< state indices for dislocation velocities - iD !< state indices for stable dipole height + iV !< state indices for dislocation velocities !END DEPRECATED real(pREAL), dimension(:,:,:,:,:,:), allocatable :: & @@ -124,7 +123,9 @@ submodule(phase:plastic) nonlocal type :: tNonlocalDependentState real(pREAL), allocatable, dimension(:,:) :: & tau_pass, & - tau_back + tau_back, & + rho_forest, & + max_dipole_height real(pREAL), allocatable, dimension(:,:,:,:,:) :: & compatibility end type tNonlocalDependentState @@ -146,7 +147,6 @@ submodule(phase:plastic) nonlocal rhoDip, & rho_dip_edg, & rho_dip_scr, & - rho_forest, & gamma, & v, & v_edg_pos, & @@ -177,7 +177,7 @@ module function plastic_nonlocal_init() result(myPlasticity) integer :: & ph, & Nmembers, & - sizeState, sizeDotState, sizeDependentState, sizeDeltaState, & + sizeState, sizeDotState, sizeDeltaState, & s1, s2, & s, t, l real(pREAL), dimension(:,:), allocatable :: & @@ -389,11 +389,9 @@ module function plastic_nonlocal_init() result(myPlasticity) 'rhoSglScrewPosImmobile','rhoSglScrewNegImmobile', & 'rhoDipEdge ','rhoDipScrew ', & 'gamma ' ]) * prm%sum_N_sl !< "basic" microstructural state variables that are independent from other state variables - sizeDependentState = size([ 'rhoForest ']) * prm%sum_N_sl !< microstructural state variables that depend on other state variables - sizeState = sizeDotState + sizeDependentState & + sizeState = sizeDotState & + size([ 'velocityEdgePos ','velocityEdgeNeg ', & - 'velocityScrewPos ','velocityScrewNeg ', & - 'maxDipoleHeightEdge ','maxDipoleHeightScrew' ]) * prm%sum_N_sl !< other dependent state variables that are not updated by microstructure + 'velocityScrewPos ','velocityScrewNeg ']) * prm%sum_N_sl !< other dependent state variables that are not updated by microstructure sizeDeltaState = sizeDotState call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,sizeDeltaState,0) ! ToDo: state structure does not follow convention @@ -477,15 +475,17 @@ module function plastic_nonlocal_init() result(myPlasticity) if (any(plasticState(ph)%atol(10*prm%sum_N_sl+1:11*prm%sum_N_sl) < 0.0_pREAL)) & extmsg = trim(extmsg)//' atol_gamma' - stt%rho_forest => plasticState(ph)%state (11*prm%sum_N_sl + 1:12*prm%sum_N_sl,1:Nmembers) - stt%v => plasticState(ph)%state (12*prm%sum_N_sl + 1:16*prm%sum_N_sl,1:Nmembers) - stt%v_edg_pos => plasticState(ph)%state (12*prm%sum_N_sl + 1:13*prm%sum_N_sl,1:Nmembers) - stt%v_edg_neg => plasticState(ph)%state (13*prm%sum_N_sl + 1:14*prm%sum_N_sl,1:Nmembers) - stt%v_scr_pos => plasticState(ph)%state (14*prm%sum_N_sl + 1:15*prm%sum_N_sl,1:Nmembers) - stt%v_scr_neg => plasticState(ph)%state (15*prm%sum_N_sl + 1:16*prm%sum_N_sl,1:Nmembers) + stt%v => plasticState(ph)%state (11*prm%sum_N_sl + 1:15*prm%sum_N_sl,1:Nmembers) + st0%v => plasticState(ph)%state0 (11*prm%sum_N_sl + 1:15*prm%sum_N_sl,1:Nmembers) + stt%v_edg_pos => plasticState(ph)%state (11*prm%sum_N_sl + 1:12*prm%sum_N_sl,1:Nmembers) + stt%v_edg_neg => plasticState(ph)%state (12*prm%sum_N_sl + 1:13*prm%sum_N_sl,1:Nmembers) + stt%v_scr_pos => plasticState(ph)%state (13*prm%sum_N_sl + 1:14*prm%sum_N_sl,1:Nmembers) + stt%v_scr_neg => plasticState(ph)%state (14*prm%sum_N_sl + 1:15*prm%sum_N_sl,1:Nmembers) allocate(dst%tau_pass(prm%sum_N_sl,Nmembers),source=0.0_pREAL) allocate(dst%tau_back(prm%sum_N_sl,Nmembers),source=0.0_pREAL) + allocate(dst%rho_forest(prm%sum_N_sl,Nmembers),source=0.0_pREAL) + allocate(dst%max_dipole_height(2*prm%sum_N_sl,Nmembers),source=0.0_pREAL) ! edge and screw allocate(dst%compatibility(2,maxval(param%sum_N_sl),maxval(param%sum_N_sl),nIPneighbors,Nmembers),source=0.0_pREAL) end associate @@ -503,7 +503,6 @@ module function plastic_nonlocal_init() result(myPlasticity) ! BEGIN DEPRECATED---------------------------------------------------------------------------------- allocate(iRhoU(maxval(param%sum_N_sl),4,phases%length), source=0) allocate(iV(maxval(param%sum_N_sl),4,phases%length), source=0) - allocate(iD(maxval(param%sum_N_sl),2,phases%length), source=0) do ph = 1, phases%length @@ -518,20 +517,14 @@ module function plastic_nonlocal_init() result(myPlasticity) iRhoU(s,t,ph) = l end do end do - l = l + (4+2+1+1)*param(ph)%sum_N_sl ! immobile(4), dipole(2), shear, forest + l = l + (4+2+1)*param(ph)%sum_N_sl ! immobile(4), dipole(2), shear do t = 1,4 do s = 1,param(ph)%sum_N_sl l = l + 1 iV(s,t,ph) = l end do end do - do t = 1,2 - do s = 1,param(ph)%sum_N_sl - l = l + 1 - iD(s,t,ph) = l - end do - end do - if (iD(param(ph)%sum_N_sl,2,ph) /= plasticState(ph)%sizeState) & + if (iV(param(ph)%sum_N_sl,4,ph) /= plasticState(ph)%sizeState) & error stop 'state indices not properly set (nonlocal)' end do @@ -602,7 +595,7 @@ module subroutine nonlocal_dependentState(ph, en) nu = elastic_nu(ph,en,prm%isotropic_bound) rho = getRho(ph,en) - stt%rho_forest(:,en) = matmul(prm%forestProjection_Edge, sum(abs(rho(:,edg)),2)) & + dst%rho_forest(:,en) = matmul(prm%forestProjection_Edge, sum(abs(rho(:,edg)),2)) & + matmul(prm%forestProjection_Screw,sum(abs(rho(:,scr)),2)) @@ -612,7 +605,7 @@ module subroutine nonlocal_dependentState(ph, en) myInteractionMatrix = prm%h_sl_sl & * spread(( 1.0_pREAL - prm%f_F & + prm%f_F & - * log(0.35_pREAL * prm%b_sl * sqrt(max(stt%rho_forest(:,en),prm%rho_significant))) & + * log(0.35_pREAL * prm%b_sl * sqrt(max(dst%rho_forest(:,en),prm%rho_significant))) & / log(0.35_pREAL * prm%b_sl * 1e6_pREAL))**2,2,prm%sum_N_sl) else myInteractionMatrix = prm%h_sl_sl @@ -861,14 +854,14 @@ module subroutine plastic_nonlocal_deltaState(Mp,ph,en) deltaDUpper ! change in maximum stable dipole distance for edges and screws - associate(prm => param(ph),dst => dependentState(ph),del => deltaState(ph)) + associate(prm => param(ph),dst => dependentState(ph),del => deltaState(ph), stt=>state(ph)) mu = elastic_mu(ph,en,prm%isotropic_bound) nu = elastic_nu(ph,en,prm%isotropic_bound) !*** shortcut to state variables - forall (s = 1:prm%sum_N_sl, t = 1:4) v(s,t) = plasticState(ph)%state(iV(s,t,ph),en) - forall (s = 1:prm%sum_N_sl, c = 1:2) dUpperOld(s,c) = plasticState(ph)%state(iD(s,c,ph),en) + v = reshape(stt%v(:,en),[prm%sum_N_sl,4]) + dUpperOld = reshape(dst%max_dipole_height(:,en),[prm%sum_N_sl,2]) rho = getRho(ph,en) rhoDip = rho(:,dip) @@ -915,7 +908,7 @@ module subroutine plastic_nonlocal_deltaState(Mp,ph,en) / (dUpperOld(s,c) - prm%minDipoleHeight(s,c)) forall (t=1:4) deltaRhoDipole2SingleStress(:,t) = -0.5_pREAL * deltaRhoDipole2SingleStress(:,(t-1)/2+9) - forall (s = 1:prm%sum_N_sl, c = 1:2) plasticState(ph)%state(iD(s,c,ph),en) = dUpper(s,c) + dst%max_dipole_height(:,en) = pack(dUpper,.true.) plasticState(ph)%deltaState(:,en) = 0.0_pREAL del%rho(:,en) = reshape(deltaRhoRemobilization + deltaRhoDipole2SingleStress, [10*prm%sum_N_sl]) @@ -975,7 +968,8 @@ module subroutine nonlocal_dotState(Mp,timestep, & return end if - associate(prm => param(ph), dst => dependentState(ph), dot => dotState(ph), stt => state(ph)) + associate(prm => param(ph), dst => dependentState(ph), dot => dotState(ph), & + stt => state(ph), st0 => state0(ph)) mu = elastic_mu(ph,en,prm%isotropic_bound) nu = elastic_nu(ph,en,prm%isotropic_bound) @@ -990,11 +984,10 @@ module subroutine nonlocal_dotState(Mp,timestep, & rho0 = getRho0(ph,en) my_rhoSgl0 = rho0(:,sgl) - forall (s = 1:prm%sum_N_sl, t = 1:4) v(s,t) = plasticState(ph)%state(iV(s,t,ph),en) + v = reshape(stt%v(:,en),[prm%sum_N_sl,4]) dot_gamma = rhoSgl(:,1:4) * v * spread(prm%b_sl,2,4) - ! limits for stable dipole height do s = 1,prm%sum_N_sl tau(s) = math_tensordot(Mp, prm%P_sl(1:3,1:3,s)) + dst%tau_back(s,en) @@ -1018,20 +1011,20 @@ module subroutine nonlocal_dotState(Mp,timestep, & isBCC: if (phase_lattice(ph) == 'cI') then forall (s = 1:prm%sum_N_sl, sum(abs(v(s,1:4))) > 0.0_pREAL) rhoDotMultiplication(s,1:2) = sum(abs(dot_gamma(s,3:4))) / prm%b_sl(s) & ! assuming double-cross-slip of screws to be decisive for multiplication - * sqrt(stt%rho_forest(s,en)) / prm%i_sl(s) ! & ! mean free path + * sqrt(dst%rho_forest(s,en)) / prm%i_sl(s) ! & ! mean free path ! * 2.0_pREAL * sum(abs(v(s,3:4))) / sum(abs(v(s,1:4))) ! ratio of screw to overall velocity determines edge generation rhoDotMultiplication(s,3:4) = sum(abs(dot_gamma(s,3:4))) /prm%b_sl(s) & ! assuming double-cross-slip of screws to be decisive for multiplication - * sqrt(stt%rho_forest(s,en)) / prm%i_sl(s) ! & ! mean free path + * sqrt(dst%rho_forest(s,en)) / prm%i_sl(s) ! & ! mean free path ! * 2.0_pREAL * sum(abs(v(s,1:2))) / sum(abs(v(s,1:4))) ! ratio of edge to overall velocity determines screw generation endforall else isBCC rhoDotMultiplication(:,1:4) = spread( & (sum(abs(dot_gamma(:,1:2)),2) * prm%f_ed_mult + sum(abs(dot_gamma(:,3:4)),2)) & - * sqrt(stt%rho_forest(:,en)) / prm%i_sl / prm%b_sl, 2, 4) ! eq. 3.26 + * sqrt(dst%rho_forest(:,en)) / prm%i_sl / prm%b_sl, 2, 4) ! eq. 3.26 end if isBCC - forall (s = 1:prm%sum_N_sl, t = 1:4) v0(s,t) = plasticState(ph)%state0(iV(s,t,ph),en) + v0 = reshape(st0%v(:,en),[prm%sum_N_sl,4]) !**************************************************************************** @@ -1074,7 +1067,7 @@ module subroutine nonlocal_dotState(Mp,timestep, & if (phase_lattice(ph) == 'cF') & forall (s = 1:prm%sum_N_sl, prm%colinearSystem(s) > 0) & rhoDotAthermalAnnihilation(prm%colinearSystem(s),1:2) = - rhoDotAthermalAnnihilation(s,10) & - * 0.25_pREAL * sqrt(stt%rho_forest(s,en)) * (dUpper(s,2) + dLower(s,2)) * prm%f_ed + * 0.25_pREAL * sqrt(dst%rho_forest(s,en)) * (dUpper(s,2) + dLower(s,2)) * prm%f_ed ! thermally activated annihilation of edge dipoles by climb @@ -1171,7 +1164,8 @@ function rhoDotFlux(timestep,ph,en) associate(prm => param(ph), & dst => dependentState(ph), & - stt => state(ph)) + stt => state(ph), & + st0 => state0(ph)) ns = prm%sum_N_sl dot_gamma = 0.0_pREAL @@ -1181,10 +1175,10 @@ function rhoDotFlux(timestep,ph,en) rho0 = getRho0(ph,en) my_rhoSgl0 = rho0(:,sgl) - forall (s = 1:ns, t = 1:4) v(s,t) = plasticState(ph)%state(iV(s,t,ph),en) !ToDo: MD: I think we should use state0 here + v = reshape(stt%v(:,en),[prm%sum_N_sl,4]) !ToDo: MD: I think we should use state0 here dot_gamma = rhoSgl(:,1:4) * v * spread(prm%b_sl,2,4) - forall (s = 1:ns, t = 1:4) v0(s,t) = plasticState(ph)%state0(iV(s,t,ph),en) + v0 = reshape(st0%v(:,en),[prm%sum_N_sl,4]) !**************************************************************************** !*** calculate dislocation fluxes (only for nonlocal plasticity) @@ -1491,7 +1485,7 @@ module subroutine plastic_nonlocal_result(ph,group) call result_writeDataset(stt%rho_dip_scr,group,trim(prm%output(ou)), & 'screw dipole density','1/m²', prm%systems_sl) case('rho_f') - call result_writeDataset(stt%rho_forest,group,trim(prm%output(ou)), & + call result_writeDataset(dst%rho_forest,group,trim(prm%output(ou)), & 'forest density','1/m²', prm%systems_sl) case('v_ed_pos') call result_writeDataset(stt%v_edg_pos,group,trim(prm%output(ou)), &