diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 6cc082346..829020e0f 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -7,10 +7,7 @@ stages: - compileSpectralGNU - prepareSpectral - spectral - - compileMarc2014 - - compileMarc2014.2 - - compileMarc2015 - - compileMarc2016 + - compileMarc2017 - marc - compileAbaqus2016 - compileAbaqus2017 @@ -52,33 +49,30 @@ variables: IntelCompiler16_0: "Compiler/Intel/16.0 Libraries/IMKL/2016" IntelCompiler17_0: "Compiler/Intel/17.0 Libraries/IMKL/2017" IntelCompiler18_1: "Compiler/Intel/18.1 Libraries/IMKL/2018" - GNUCompiler5_3: "Compiler/GNU/5.3" + GNUCompiler7_3: "Compiler/GNU/7.3" # ------------ Defaults ---------------------------------------------- IntelCompiler: "$IntelCompiler18_1" - GNUCompiler: "$GNUCompiler5_3" + GNUCompiler: "$GNUCompiler7_3" # ++++++++++++ MPI +++++++++++++++++++++++++++++++++++++++++++++++++++ MPICH3_2Intel17_0: "MPI/Intel/17.0/MPICH/3.2" MPICH3_2Intel18_1: "MPI/Intel/18.1/MPICH/3.2.1" - MPICH3_2GNU5_3: "MPI/GNU/5.3/MPICH/3.2.1" + MPICH3_2GNU7_3: "MPI/GNU/7.3/MPICH/3.2.1" # ------------ Defaults ---------------------------------------------- - MPICH_GNU: "$MPICH3_2GNU5_3" + MPICH_GNU: "$MPICH3_2GNU7_3" MPICH_Intel: "$MPICH3_2Intel18_1" # ++++++++++++ PETSc +++++++++++++++++++++++++++++++++++++++++++++++++ PETSc3_9_1MPICH3_2Intel18_1: "Libraries/PETSc/3.9.1/Intel-18.1-MPICH-3.2.1" - PETSc3_9_1MPICH3_2GNU5_3: "Libraries/PETSc/3.9.1/GNU-5.3-MPICH-3.2.1" + PETSc3_9_1MPICH3_2GNU7_3: "Libraries/PETSc/3.9.1/GNU-7.3-MPICH-3.2.1" # ------------ Defaults ---------------------------------------------- PETSc_MPICH_Intel: "$PETSc3_9_1MPICH3_2Intel18_1" - PETSc_MPICH_GNU: "$PETSc3_9_1MPICH3_2GNU5_3" + PETSc_MPICH_GNU: "$PETSc3_9_1MPICH3_2GNU7_3" # ++++++++++++ FEM +++++++++++++++++++++++++++++++++++++++++++++++++++ Abaqus2016: "FEM/Abaqus/2016" Abaqus2017: "FEM/Abaqus/2017" - MSC2014: "FEM/MSC/2014" - MSC2014_2: "FEM/MSC/2014.2" - MSC2015: "FEM/MSC/2015" - MSC2016: "FEM/MSC/2016" + MSC2017: "FEM/MSC/2017" # ------------ Defaults ---------------------------------------------- Abaqus: "$Abaqus2017" - MSC: "$MSC2016" + MSC: "$MSC2017" # ++++++++++++ Documentation +++++++++++++++++++++++++++++++++++++++++ Doxygen1_8_13: "Documentation/Doxygen/1.8.13" # ------------ Defaults ---------------------------------------------- @@ -331,42 +325,13 @@ TextureComponents: - master - release -################################################################################################### -Marc_compileIfort2014: - stage: compileMarc2014 - script: - - module load $IntelCompiler16_0 $MSC2014 - - Marc_compileIfort/test.py -m 2014 - except: - - master - - release ################################################################################################### -Marc_compileIfort2014.2: - stage: compileMarc2014.2 +Marc_compileIfort2017: + stage: compileMarc2017 script: - - module load $IntelCompiler16_0 $MSC2014_2 - - Marc_compileIfort/test.py -m 2014.2 - except: - - master - - release - -################################################################################################### -Marc_compileIfort2015: - stage: compileMarc2015 - script: - - module load $IntelCompiler16_0 $MSC2015 - - Marc_compileIfort/test.py -m 2015 - except: - - master - - release - -################################################################################################### -Marc_compileIfort2016: - stage: compileMarc2016 - script: - - module load $IntelCompiler16_0 $MSC2016 - - Marc_compileIfort/test.py -m 2016 + - module load $IntelCompiler17_0 $MSC2017 + - Marc_compileIfort/test.py -m 2017 except: - master - release @@ -375,7 +340,7 @@ Marc_compileIfort2016: Hex_elastic: stage: marc script: - - module load $IntelCompiler16_0 $MSC + - module load $IntelCompiler17_0 $MSC - Hex_elastic/test.py except: - master @@ -384,7 +349,7 @@ Hex_elastic: CubicFCC_elastic: stage: marc script: - - module load $IntelCompiler16_0 $MSC + - module load $IntelCompiler17_0 $MSC - CubicFCC_elastic/test.py except: - master @@ -393,7 +358,7 @@ CubicFCC_elastic: CubicBCC_elastic: stage: marc script: - - module load $IntelCompiler16_0 $MSC + - module load $IntelCompiler17_0 $MSC - CubicBCC_elastic/test.py except: - master @@ -402,7 +367,7 @@ CubicBCC_elastic: J2_plasticBehavior: stage: marc script: - - module load $IntelCompiler16_0 $MSC + - module load $IntelCompiler17_0 $MSC - J2_plasticBehavior/test.py except: - master diff --git a/CONFIG b/CONFIG index db75fa811..459216375 100644 --- a/CONFIG +++ b/CONFIG @@ -6,6 +6,6 @@ set DAMASK_BIN = ${DAMASK_ROOT}/bin set DAMASK_NUM_THREADS = 4 set MSC_ROOT = /opt/msc -set MARC_VERSION = 2016 +set MARC_VERSION = 2017 set ABAQUS_VERSION = 2017 diff --git a/VERSION b/VERSION index 388484f2d..591bc9f15 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-35-g4b5401e +v2.0.2-156-g5e5f975b diff --git a/env/DAMASK.sh b/env/DAMASK.sh index 021603b57..509f5f1b7 100644 --- a/env/DAMASK.sh +++ b/env/DAMASK.sh @@ -2,7 +2,7 @@ # usage: source DAMASK.sh function canonicalPath { - python -c "import os,sys; print(os.path.realpath(os.path.expanduser(sys.argv[1])))" $1 + python -c "import os,sys; print(os.path.normpath(os.path.realpath(os.path.expanduser(sys.argv[1]))))" $1 } function blink { @@ -17,12 +17,8 @@ else DAMASK_ROOT=${STAT##* } fi -# transition compatibility (renamed $DAMASK_ROOT/DAMASK_env.sh to $DAMASK_ROOT/env/DAMASK.sh) -if [ ${BASH_SOURCE##*/} == "DAMASK.sh" ]; then - DAMASK_ROOT="$DAMASK_ROOT/.." -fi +DAMASK_ROOT=$(canonicalPath "$DAMASK_ROOT/../") -DAMASK_ROOT=$(canonicalPath $DAMASK_ROOT) # shorthand command to change to DAMASK_ROOT directory eval "function DAMASK_root() { cd $DAMASK_ROOT; }" diff --git a/env/DAMASK.zsh b/env/DAMASK.zsh index 2d2bc9aa0..3ceeb116a 100644 --- a/env/DAMASK.zsh +++ b/env/DAMASK.zsh @@ -2,15 +2,14 @@ # usage: source DAMASK.zsh function canonicalPath { - python -c "import os,sys; print(os.path.realpath(os.path.expanduser(sys.argv[1])))" $1 + python -c "import os,sys; print(os.path.normpath(os.path.realpath(os.path.expanduser(sys.argv[1]))))" $1 } -# transition compatibility (renamed $DAMASK_ROOT/DAMASK_env.zsh to $DAMASK_ROOT/env/DAMASK.zsh) -if [ ${0:t:r} = 'DAMASK' ]; then - DAMASK_ROOT=${0:a:h}'/..' -else - DAMASK_ROOT=${0:a:h} -fi +function blink { + echo -e "\033[2;5m$1\033[0m" +} + +DAMASK_ROOT=$(canonicalPath "${0:a:h}'/..") # shorthand command to change to DAMASK_ROOT directory eval "function DAMASK_root() { cd $DAMASK_ROOT; }" @@ -25,13 +24,13 @@ unset -f set # add DAMASK_BIN if present [ "x$DAMASK_BIN != x" ] && PATH=$DAMASK_BIN:$PATH -SOLVER=$(type -p DAMASK_spectral || true 2>/dev/null) -[ "x$SOLVER == x" ] && SOLVER='Not found!' +SOLVER=$(which DAMASK_spectral || true 2>/dev/null) +[ "x$SOLVER" = "x" ] && SOLVER=$(blink 'Not found!') -PROCESSING=$(type -p postResults || true 2>/dev/null) -[ "x$PROCESSING == x" ] && PROCESSING='Not found!' +PROCESSING=$(which postResults || true 2>/dev/null) +[ "x$PROCESSING" = "x" ] && PROCESSING=$(blink 'Not found!') -[ "x$DAMASK_NUM_THREADS == x" ] && DAMASK_NUM_THREADS=1 +[ "x$DAMASK_NUM_THREADS" = "x" ] && DAMASK_NUM_THREADS=1 # currently, there is no information that unlimited causes problems # still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it @@ -52,16 +51,18 @@ if [ ! -z "$PS1" ]; then echo "DAMASK $DAMASK_ROOT" echo "Spectral Solver $SOLVER" echo "Post Processing $PROCESSING" - echo "Multithreading DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS" if [ "x$PETSC_DIR" != "x" ]; then - echo "PETSc location $PETSC_DIR" + echo -n "PETSc location " + [ -d $PETSC_DIR ] && echo $PETSC_DIR || blink $PETSC_DIR [[ $(canonicalPath "$PETSC_DIR") == $PETSC_DIR ]] \ || echo " ~~> "$(canonicalPath "$PETSC_DIR") fi [[ "x$PETSC_ARCH" == "x" ]] \ || echo "PETSc architecture $PETSC_ARCH" - echo "MSC.Marc/Mentat $MSC_ROOT" + echo -n "MSC.Marc/Mentat " + [ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT echo + echo "Multithreading DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS" echo -n "heap size " [[ "$(ulimit -d)" == "unlimited" ]] \ && echo "unlimited" \ diff --git a/examples/SpectralMethod/Polycrystal/material.config b/examples/SpectralMethod/Polycrystal/material.config index 978e0f511..5073f165e 100644 --- a/examples/SpectralMethod/Polycrystal/material.config +++ b/examples/SpectralMethod/Polycrystal/material.config @@ -3,7 +3,7 @@ #-------------------# [SX] -type none +mech none #-------------------# diff --git a/examples/SpectralMethod/Polycrystal/orientation.seeds b/examples/SpectralMethod/Polycrystal/orientation.seeds deleted file mode 100644 index bcc091cc8..000000000 --- a/examples/SpectralMethod/Polycrystal/orientation.seeds +++ /dev/null @@ -1,56 +0,0 @@ -5 header -seeds_fromRandom v2.0.1-1138-gfcac08c -N 50 -g 128 128 128 -grid a 128 b 128 c 128 -microstructures 50 -randomSeed 3336946323 -1_pos 2_pos 3_pos 1_euler 2_euler 3_euler microstructure -0.54457843603947365 0.84911587396210719 0.34846714169395199 146.18027121829002 137.38970467457548 64.889274068548971 1.0 -0.30082506347847232 0.98313838966599176 0.44557226838658942 277.4997516434205 39.360506400353323 71.246613676352894 2.0 -0.40772634005027159 0.9616152434202665 0.058204060548736787 357.09763745092783 25.490253793203657 268.023521027068 3.0 -0.58904198203278091 0.72270060278093695 0.31942765324679046 350.68488850223423 130.4171465853421 250.42731366202318 4.0 -0.51285660590703486 0.96889097226822973 0.65275467737350745 23.745542919457275 118.98401463018114 322.60963659419878 5.0 -0.78608003485028433 0.83273743685098622 0.46591785719509976 124.52498788960992 100.66865249263579 43.350904777210218 6.0 -0.65676045955005913 0.90612854270261067 0.46812684725311626 206.73481508655914 108.36640892186001 80.109515277983789 7.0 -0.41091744799856139 0.019203430085754657 0.87577849258950335 294.38492822136715 146.40525644850072 307.47368257125362 8.0 -0.2895339668620191 0.44890615451191845 0.98331278676555256 155.95129760119522 47.149690499466338 129.03566717283138 9.0 -0.19961281156351873 0.52634383062850942 0.65188451822931848 147.12314868626314 111.70076966247582 118.18572187802707 10.0 -0.86414247862963223 0.1358065510164656 0.66025345324864337 164.3847245485006 106.948282223783 169.81246394416348 11.0 -0.22971651291623074 0.092972318577821886 0.29406405983067813 152.69170803150587 154.25570085621541 12.482717398044327 12.0 -0.26338815658881415 0.34338560362947429 0.55845211616339796 34.576603888911734 112.1396081205236 231.97898012368159 13.0 -0.75109304237913643 0.32426372309630619 0.24464858180476037 287.27773986438422 132.7748719439447 29.566044111233396 14.0 -0.011464166371603362 0.038504815611266896 0.31848008962612995 3.6027692030412783 128.19004192002171 318.21386202740894 15.0 -0.40531294455896061 0.89392258706810201 0.47360685251709117 224.94453046189483 91.073774858498993 174.6238603309032 16.0 -0.53642882463725594 0.12961813440684475 0.33670742966203715 275.10050328051165 143.71902154901966 46.372591362351443 17.0 -0.025264257063423813 0.86284946730733791 0.67853751997904233 286.09297442950589 84.366012495567063 168.12310601585438 18.0 -0.46082042086486502 0.79920741984567956 0.84550103531963372 338.58981410067844 115.61172937509538 33.588172611417498 19.0 -0.22570807057805362 0.074166418124772107 0.35703686595525042 123.22376691705952 84.092264279947017 358.5702863996658 20.0 -0.05386086781200651 0.33174190751238741 0.22207351758975458 347.73707141532731 68.522081814108546 343.42676588519805 21.0 -0.843158604433492 0.92955496315098074 0.64647123931005734 11.343815482295781 80.300931773797004 9.6393328996438079 22.0 -0.38975306778625629 0.24157610260940071 0.71161594028191588 321.39703457206355 30.680985581522023 310.97284763119887 23.0 -0.29080297238998321 0.7438587097696947 0.27827316089105131 318.66484094014749 129.93793511237541 136.82657482859585 24.0 -0.39382389364070247 0.28978401907200979 0.25701142568390795 322.47065731551987 13.846167927307052 301.54027053054892 25.0 -0.61050322346481545 0.13737535992809438 0.36661645869662263 352.54143971537871 57.8511858353625 133.84653788992898 26.0 -0.79736663927764695 0.20513299822009629 0.79699332479250651 290.58637400802854 44.449209602954802 275.77563923277597 27.0 -0.75235587126626513 0.11041486201059918 0.8131872750127791 70.389885527768058 106.61781772242031 249.0896396040977 28.0 -0.47139010668774128 0.12192484253468709 0.21955576044612418 82.523861430871293 130.07642048077489 161.94830004765717 29.0 -0.58577411200822327 0.55808726366080907 0.68861538513192688 4.5456602316904782 68.430488072013802 279.06105056042912 30.0 -0.078221348390348527 0.38485150106633381 0.70002412594863284 44.840105036355524 52.915732353957182 321.10892793267385 31.0 -0.67648574989589816 0.36189363050547918 0.1744438641736718 56.290857666353922 79.852422734452261 218.87802771695559 32.0 -0.66993786328789628 0.24839196429109262 0.22913111586511459 90.545592617209479 111.73679898243722 50.777738624812869 33.0 -0.97253038612350284 0.5008359837170796 0.22908814679929382 258.2784447839781 81.324197699117292 308.75839223966972 34.0 -0.57267221923324418 0.57812183688041852 0.27747089968489891 44.241276881211661 104.39672542923724 263.41942696808212 35.0 -0.20684173793886379 0.43993013267805814 0.65735383309297513 343.60408990114365 51.644327943351122 302.98734797140071 36.0 -0.74510273339709676 0.73117975286639059 0.88155543772031653 318.38483613589898 93.903589849536274 302.06468871599935 37.0 -0.96140945332061889 0.16540946028864878 0.40824265860818898 97.086714635901274 130.50888029759304 221.78895191070089 38.0 -0.76663076605317781 0.85911002545479809 0.11281299879667539 163.06393615448818 43.363447677950042 338.05013375241901 39.0 -0.41268673658765898 0.24787882796675886 0.57686480644197569 200.12920794363012 45.222523931505947 280.23271113977307 40.0 -0.77256877568016891 0.88174830744168597 0.85149237688892054 116.81358850313981 71.413890894473454 115.54962789790765 41.0 -0.26725724981852333 0.2962688497890511 0.89524301333622525 254.14781916777747 83.176346219908254 33.979304092964192 42.0 -0.58047025880020098 0.57494408407976194 0.61595960318628096 334.70268656247265 42.480438737564974 177.92796756121371 43.0 -0.52102440567302477 0.7145666401672387 0.21858506378351775 178.43052543384653 153.21174542887405 324.42119289220273 44.0 -0.77321583279723483 0.96647383074249249 0.5062943967878929 230.42797261926012 99.507340620849902 169.75007570059978 45.0 -0.3364367026326 0.45790436703027437 0.27197669375839439 218.70321774431869 60.819721511735267 217.80859716828817 46.0 -0.41823530342173082 0.077759964416919514 0.66113722050248613 189.26108507623661 50.425749120256064 78.019878648192815 47.0 -0.8754300454839713 0.094969845269609401 0.42632522145904467 250.899467172654 33.14582034295529 150.05888748377424 48.0 -0.1950290416819265 0.59474264558516909 0.93298429220138601 232.236367110732 47.258083025548189 34.83912199551915 49.0 -0.91993054481220637 0.48586729788450678 0.10933899155043697 246.05124283375034 131.539860458254 249.58739755697601 50.0 diff --git a/lib/damask/solver/marc.py b/lib/damask/solver/marc.py index 16f3c8451..59feb3325 100644 --- a/lib/damask/solver/marc.py +++ b/lib/damask/solver/marc.py @@ -9,10 +9,8 @@ class Marc(Solver): def __init__(self): self.solver = 'Marc' self.releases = { \ + '2017': ['linux64',''], '2016': ['linux64',''], - '2015': ['linux64',''], - '2014.2':['linux64',''], - '2014' :['linux64',''], } diff --git a/processing/post/addAPS34IDEstrainCoords.py b/processing/post/addAPS34IDEstrainCoords.py index 8a793a8cf..2e753bfa4 100755 --- a/processing/post/addAPS34IDEstrainCoords.py +++ b/processing/post/addAPS34IDEstrainCoords.py @@ -74,7 +74,7 @@ for name in filenames: # ------------------------------------------ process data ------------------------------------------ theta=-0.75*np.pi - RotMat2TSL=np.array([[1., 0., 0.], + RotMat2TSL=np.array([[1., 0., 0.], [0., np.cos(theta), np.sin(theta)], # Orientation to account for -135 deg [0., -np.sin(theta), np.cos(theta)]]) # rotation for TSL convention vec = np.zeros(4) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 9a828669b..9418cd56d 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -15,7 +15,6 @@ add_dependencies(SYSTEM_ROUTINES C_ROUTINES) list(APPEND OBJECTFILES $) add_library(PREC OBJECT "prec.f90") -add_dependencies(PREC SYSTEM_ROUTINES) list(APPEND OBJECTFILES $) if (PROJECT_NAME STREQUAL "DAMASK_spectral") @@ -25,7 +24,7 @@ elseif (PROJECT_NAME STREQUAL "DAMASK_FEM") else () message (FATAL_ERROR "Build target (PROJECT_NAME) is not defined") endif() -add_dependencies(DAMASK_INTERFACE PREC) +add_dependencies(DAMASK_INTERFACE PREC SYSTEM_ROUTINES) list(APPEND OBJECTFILES $) add_library(IO OBJECT "IO.f90") @@ -40,6 +39,10 @@ add_library(DEBUG OBJECT "debug.f90") add_dependencies(DEBUG NUMERICS) list(APPEND OBJECTFILES $) +add_library(CONFIG OBJECT "config.f90") +add_dependencies(CONFIG DEBUG) +list(APPEND OBJECTFILES $) + add_library(FEsolving OBJECT "FEsolving.f90") add_dependencies(FEsolving DEBUG) list(APPEND OBJECTFILES $) @@ -63,7 +66,7 @@ elseif (PROJECT_NAME STREQUAL "DAMASK_FEM") endif() add_library(MATERIAL OBJECT "material.f90") -add_dependencies(MATERIAL MESH) +add_dependencies(MATERIAL MESH CONFIG) list(APPEND OBJECTFILES $) add_library(DAMASK_HELPERS OBJECT "lattice.f90") diff --git a/src/CPFEM.f90 b/src/CPFEM.f90 index 66aa11433..6caeaf57c 100644 --- a/src/CPFEM.f90 +++ b/src/CPFEM.f90 @@ -62,16 +62,18 @@ subroutine CPFEM_initAll(el,ip) numerics_init use debug, only: & debug_init + use config, only: & + config_init use FEsolving, only: & FE_init use math, only: & math_init use mesh, only: & mesh_init - use lattice, only: & - lattice_init use material, only: & material_init + use lattice, only: & + lattice_init use constitutive, only: & constitutive_init use crystallite, only: & @@ -93,6 +95,7 @@ subroutine CPFEM_initAll(el,ip) call IO_init call numerics_init call debug_init + call config_init call math_init call FE_init call mesh_init(ip, el) ! pass on coordinates to alter calcMode of first ip @@ -143,7 +146,8 @@ subroutine CPFEM_init material_phase, & homogState, & phase_plasticity, & - plasticState, & + plasticState + use config, only: & material_Nhomogenization use crystallite, only: & crystallite_F0, & @@ -310,7 +314,8 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt thermal_type, & THERMAL_conduction_ID, & phase_Nsources, & - material_homog, & + material_homog + use config, only: & material_Nhomogenization use crystallite, only: & crystallite_partionedF,& diff --git a/src/CPFEM2.f90 b/src/CPFEM2.f90 index a89bfc294..c66aa4089 100644 --- a/src/CPFEM2.f90 +++ b/src/CPFEM2.f90 @@ -27,16 +27,18 @@ subroutine CPFEM_initAll(el,ip) numerics_init use debug, only: & debug_init + use config, only: & + config_init use FEsolving, only: & FE_init use math, only: & math_init use mesh, only: & mesh_init - use lattice, only: & - lattice_init use material, only: & material_init + use lattice, only: & + lattice_init use constitutive, only: & constitutive_init use crystallite, only: & @@ -64,6 +66,7 @@ subroutine CPFEM_initAll(el,ip) #endif call numerics_init call debug_init + call config_init call math_init call FE_init call mesh_init(ip, el) ! pass on coordinates to alter calcMode of first ip @@ -108,7 +111,8 @@ subroutine CPFEM_init material_phase, & homogState, & phase_plasticity, & - plasticState, & + plasticState + use config, only: & material_Nhomogenization use crystallite, only: & crystallite_F0, & @@ -228,7 +232,8 @@ subroutine CPFEM_age() hydrogenfluxState, & material_phase, & phase_plasticity, & - phase_Nsources, & + phase_Nsources + use config, only: & material_Nhomogenization use crystallite, only: & crystallite_partionedF,& diff --git a/src/DAMASK_marc2014.2.f90 b/src/DAMASK_marc2014.2.f90 deleted file mode 120000 index 2c5bec706..000000000 --- a/src/DAMASK_marc2014.2.f90 +++ /dev/null @@ -1 +0,0 @@ -DAMASK_marc.f90 \ No newline at end of file diff --git a/src/DAMASK_marc2014.f90 b/src/DAMASK_marc2014.f90 deleted file mode 120000 index 2c5bec706..000000000 --- a/src/DAMASK_marc2014.f90 +++ /dev/null @@ -1 +0,0 @@ -DAMASK_marc.f90 \ No newline at end of file diff --git a/src/DAMASK_marc2015.f90 b/src/DAMASK_marc2015.f90 deleted file mode 120000 index 2c5bec706..000000000 --- a/src/DAMASK_marc2015.f90 +++ /dev/null @@ -1 +0,0 @@ -DAMASK_marc.f90 \ No newline at end of file diff --git a/src/DAMASK_spectral.f90 b/src/DAMASK_spectral.f90 index f340b683d..0d77c57f5 100644 --- a/src/DAMASK_spectral.f90 +++ b/src/DAMASK_spectral.f90 @@ -355,8 +355,8 @@ program DAMASK_spectral select case (loadCases(1)%ID(field)) case(FIELD_MECH_ID) select case (spectral_solver) - case (DAMASK_spectral_SolverBasicPETSc_label) - call basicPETSc_init + case (DAMASK_spectral_SolverBasic_label) + call basic_init case (DAMASK_spectral_SolverPolarisation_label) if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) & @@ -513,8 +513,8 @@ program DAMASK_spectral select case(loadCases(currentLoadCase)%ID(field)) case(FIELD_MECH_ID) select case (spectral_solver) - case (DAMASK_spectral_SolverBasicPETSc_label) - call BasicPETSc_forward (& + case (DAMASK_spectral_SolverBasic_label) + call Basic_forward (& guess,timeinc,timeIncOld,remainingLoadCaseTime, & deformation_BC = loadCases(currentLoadCase)%deformation, & stress_BC = loadCases(currentLoadCase)%stress, & @@ -542,8 +542,8 @@ program DAMASK_spectral select case(loadCases(currentLoadCase)%ID(field)) case(FIELD_MECH_ID) select case (spectral_solver) - case (DAMASK_spectral_SolverBasicPETSc_label) - solres(field) = BasicPETSC_solution (& + case (DAMASK_spectral_SolverBasic_label) + solres(field) = Basic_solution (& incInfo,timeinc,timeIncOld, & stress_BC = loadCases(currentLoadCase)%stress, & rotation_BC = loadCases(currentLoadCase)%rotation) diff --git a/src/IO.f90 b/src/IO.f90 index 7291f36ad..a7e77f0f4 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -560,8 +560,8 @@ function IO_hybridIA(Nast,ODFfileName) IO_hybridIA = 0.0_pReal ! initialize return value for case of error write(6,'(/,a,/)',advance='no') ' Using linear ODF file: '//trim(ODFfileName) - write(6,'(/,a)') 'Eisenlohr et al., Computational Materials Science, 42(4):670–678, 2008' - write(6,'(/,a)') 'https://doi.org/10.1016/j.commatsci.2007.09.015' + write(6,'(/,a)') ' Eisenlohr et al., Computational Materials Science, 42(4):670–678, 2008' + write(6,'(a)') ' https://doi.org/10.1016/j.commatsci.2007.09.015' !-------------------------------------------------------------------------------------------------- @@ -900,10 +900,10 @@ function IO_spotTagInPart(fileUnit,part,tag,Nsections) do while (trim(line) /= IO_EOF) line = IO_read(fileUnit) if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part + foundNextPart: if (IO_getTag(line,'<','>') /= '') then line = IO_read(fileUnit, .true.) ! reset IO_read exit - endif + endif foundNextPart if (IO_getTag(line,'[',']') /= '') section = section + 1_pInt ! found [section] identifier if (section > 0_pInt) then chunkPos = IO_stringPos(line) @@ -925,13 +925,10 @@ logical function IO_globalTagInPart(fileUnit,part,tag) character(len=*),intent(in) :: part, & !< part in which tag is searched for tag !< tag to search for - integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt) :: section character(len=65536) :: line IO_globalTagInPart = .false. ! assume to nowhere spot tag - section = 0_pInt line ='' rewind(fileUnit) @@ -942,16 +939,20 @@ logical function IO_globalTagInPart(fileUnit,part,tag) do while (trim(line) /= IO_EOF) line = IO_read(fileUnit) if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part + foundNextPart: if (IO_getTag(line,'<','>') /= '') then line = IO_read(fileUnit, .true.) ! reset IO_read exit - endif - if (IO_getTag(line,'[',']') /= '') section = section + 1_pInt ! found [section] identifier - if (section == 0_pInt) then - chunkPos = IO_stringPos(line) - if (tag == trim(IO_lc(IO_stringValue(line,chunkPos,1_pInt)))) & ! match - IO_globalTagInPart = .true. - endif + endif foundNextPart + foundFirstSection: if (IO_getTag(line,'[',']') /= '') then + line = IO_read(fileUnit, .true.) ! reset IO_read + exit + endif foundFirstSection + chunkPos = IO_stringPos(line) + match: if (tag == trim(IO_lc(IO_stringValue(line,chunkPos,1_pInt)))) then + IO_globalTagInPart = .true. + line = IO_read(fileUnit, .true.) ! reset IO_read + exit + endif match enddo end function IO_globalTagInPart @@ -981,6 +982,10 @@ pure function IO_stringPos(string) if ( string(left:left) == '#' ) exit IO_stringPos = [IO_stringPos,int(left, pInt), int(right, pInt)] IO_stringPos(1) = IO_stringPos(1)+1_pInt + endOfString: if (right < left) then + IO_stringPos(IO_stringPos(1)*2+1) = len_trim(string) + exit + endif endOfString enddo end function IO_stringPos @@ -1545,6 +1550,17 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg) case (136_pInt) msg = 'zero entry on stiffness diagonal for transformed phase' +!-------------------------------------------------------------------------------------------------- +! errors related to the parsing of material.config + case (140_pInt) + msg = 'key not found' + case (141_pInt) + msg = 'number of chunks in string differs' + case (142_pInt) + msg = 'empty list' + case (143_pInt) + msg = 'no value found for key' + !-------------------------------------------------------------------------------------------------- ! material error messages and related messages in mesh case (150_pInt) diff --git a/src/commercialFEM_fileList.f90 b/src/commercialFEM_fileList.f90 index f57f03467..0d4b55255 100644 --- a/src/commercialFEM_fileList.f90 +++ b/src/commercialFEM_fileList.f90 @@ -6,6 +6,7 @@ #include "IO.f90" #include "numerics.f90" #include "debug.f90" +#include "config.f90" #include "math.f90" #include "FEsolving.f90" #include "mesh.f90" diff --git a/src/config.f90 b/src/config.f90 new file mode 100644 index 000000000..9d2ddde4c --- /dev/null +++ b/src/config.f90 @@ -0,0 +1,692 @@ +!-------------------------------------------------------------------------------------------------- +!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH +!> @brief Reads in the material configuration from file +!> @details Reads the material configuration file, where solverJobName.materialConfig takes +!! precedence over material.config. Stores the raw strings and the positions of delimiters for the +!! parts 'homogenization', 'crystallite', 'phase', 'texture', and 'microstucture' +!-------------------------------------------------------------------------------------------------- +module config + use prec, only: & + pReal, & + pInt + + implicit none + private + type, private :: tPartitionedString + character(len=:), allocatable :: val + integer(pInt), dimension(:), allocatable :: pos + end type tPartitionedString + + type, public :: tPartitionedStringList + type(tPartitionedString) :: string + type(tPartitionedStringList), pointer :: next => null() + + contains + procedure :: add => add + procedure :: show => show + procedure :: free => free + + procedure :: keyExists => keyExists + procedure :: countKeys => countKeys + + procedure :: getFloat => getFloat + procedure :: getInt => getInt + procedure :: getString => getString + + procedure :: getFloats => getFloats + procedure :: getInts => getInts + procedure :: getStrings => getStrings + + end type tPartitionedStringList + + type(tPartitionedStringList), public :: emptyList + + type(tPartitionedStringList), public, protected, allocatable, dimension(:) :: & ! QUESTION: rename to config_XXX? + config_phase, & + config_microstructure, & + config_homogenization, & + config_texture, & + config_crystallite + + character(len=64), dimension(:), allocatable, public, protected :: & + phase_name, & !< name of each phase + homogenization_name, & !< name of each homogenization + crystallite_name, & !< name of each crystallite setting + microstructure_name, & !< name of each microstructure + texture_name !< name of each texture + +! ToDo: make private, no one needs to know that + character(len=*), parameter, public :: & + MATERIAL_partHomogenization = 'homogenization', & !< keyword for homogenization part + MATERIAL_partCrystallite = 'crystallite', & !< keyword for crystallite part + MATERIAL_partPhase = 'phase', & !< keyword for phase part + MATERIAL_partMicrostructure = 'microstructure' !< keyword for microstructure part + character(len=*), parameter, private :: & + MATERIAL_partTexture = 'texture' !< keyword for texture part + +! ToDo: Remove, use size(config_phase) etc + integer(pInt), public, protected :: & + material_Nphase, & !< number of phases + material_Nhomogenization, & !< number of homogenizations + material_Nmicrostructure, & !< number of microstructures + material_Ncrystallite !< number of crystallite settings + +! ToDo: make private, no one needs to know that + character(len=*), parameter, public :: & + MATERIAL_configFile = 'material.config', & !< generic name for material configuration file + MATERIAL_localFileExt = 'materialConfig' !< extension of solver job name depending material configuration file + + + public :: & + config_init, & + config_deallocate + +contains + +!-------------------------------------------------------------------------------------------------- +!> @brief reads material.config and stores its content per part +!-------------------------------------------------------------------------------------------------- +subroutine config_init() +#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800 + use, intrinsic :: iso_fortran_env, only: & + compiler_version, & + compiler_options +#endif + use IO, only: & + IO_error, & + IO_open_file, & + IO_read, & + IO_lc, & + IO_open_jobFile_stat, & + IO_getTag, & + IO_timeStamp, & + IO_EOF + use debug, only: & + debug_level, & + debug_material, & + debug_levelBasic + + implicit none + integer(pInt), parameter :: FILEUNIT = 200_pInt + integer(pInt) :: myDebug + + character(len=65536) :: & + line, & + part + + write(6,'(/,a)') ' <<<+- config init -+>>>' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() +#include "compilation_info.f90" + + myDebug = debug_level(debug_material) + + if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) & ! no local material configuration present... + call IO_open_file(FILEUNIT,material_configFile) ! ...open material.config file + + rewind(fileUnit) + line = '' ! to have it initialized + do while (trim(line) /= IO_EOF) + part = IO_lc(IO_getTag(line,'<','>')) + + select case (trim(part)) + + case (trim(material_partPhase)) + call parseFile(line,phase_name,config_phase,FILEUNIT) + if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Phase parsed'; flush(6) + + case (trim(material_partMicrostructure)) + call parseFile(line,microstructure_name,config_microstructure,FILEUNIT) + if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Microstructure parsed'; flush(6) + + case (trim(material_partCrystallite)) + call parseFile(line,crystallite_name,config_crystallite,FILEUNIT) + if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Crystallite parsed'; flush(6) + + case (trim(material_partHomogenization)) + call parseFile(line,homogenization_name,config_homogenization,FILEUNIT) + if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Homogenization parsed'; flush(6) + + case (trim(material_partTexture)) + call parseFile(line,texture_name,config_texture,FILEUNIT) + if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Texture parsed'; flush(6) + + case default + line = IO_read(fileUnit) + + end select + + enddo + + material_Nhomogenization = size(config_homogenization) + if (material_Nhomogenization < 1_pInt) call IO_error(160_pInt,ext_msg=material_partHomogenization) + material_Nmicrostructure = size(config_microstructure) + if (material_Nmicrostructure < 1_pInt) call IO_error(160_pInt,ext_msg=material_partMicrostructure) + material_Ncrystallite = size(config_crystallite) + if (material_Ncrystallite < 1_pInt) call IO_error(160_pInt,ext_msg=material_partCrystallite) + material_Nphase = size(config_phase) + if (material_Nphase < 1_pInt) call IO_error(160_pInt,ext_msg=material_partPhase) + if (size(config_texture) < 1_pInt) call IO_error(160_pInt,ext_msg=material_partTexture) + +end subroutine config_init + + +!-------------------------------------------------------------------------------------------------- +!> @brief parses the material.config file +!-------------------------------------------------------------------------------------------------- +subroutine parseFile(line,& + sectionNames,part,fileUnit) + use IO, only: & + IO_read, & + IO_error, & + IO_lc, & + IO_getTag, & + IO_isBlank, & + IO_stringValue, & + IO_stringPos, & + IO_EOF + + implicit none + integer(pInt), intent(in) :: fileUnit + character(len=*), dimension(:), allocatable, intent(inout) :: sectionNames + type(tPartitionedStringList), allocatable, dimension(:), intent(inout) :: part + character(len=65536),intent(out) :: line + + integer(pInt), allocatable, dimension(:) :: chunkPos + integer(pInt) :: s + character(len=65536) :: devNull + character(len=64) :: tag + logical :: echo + + echo = .false. + allocate(part(0)) + + s = 0_pInt + do while (trim(line) /= IO_EOF) ! read through sections of material part + line = IO_read(fileUnit) + if (IO_isBlank(line)) cycle ! skip empty lines + foundNextPart: if (IO_getTag(line,'<','>') /= '') then + devNull = IO_read(fileUnit, .true.) ! reset IO_read to close any recursively included files + exit + endif foundNextPart + nextSection: if (IO_getTag(line,'[',']') /= '') then + s = s + 1_pInt + part = [part, emptyList] + tag = IO_getTag(line,'[',']') + GfortranBug86033: if (.not. allocated(sectionNames)) then + allocate(sectionNames(1),source=tag) + else GfortranBug86033 + sectionNames = [sectionNames,tag] + endif GfortranBug86033 + cycle + endif nextSection + chunkPos = IO_stringPos(line) + tag = IO_lc(IO_stringValue(trim(line),chunkPos,1_pInt)) ! extract key + inSection: if (s > 0_pInt) then + call part(s)%add(IO_lc(trim(line))) + else inSection + echo = (trim(tag) == '/echo/') + endif inSection + enddo + + if (echo) then + do s = 1, size(sectionNames) + call part(s)%show() + end do + end if + +end subroutine parseFile + +subroutine config_deallocate(what) + use IO, only: & + IO_error + + implicit none + character(len=*), intent(in) :: what + integer(pInt) :: i + + select case(what) + + case('material.config/phase') + do i=1, size(config_phase) + call config_phase(i)%free + enddo + deallocate(config_phase) + + case('material.config/microstructure') + do i=1, size(config_microstructure) + call config_microstructure(i)%free + enddo + deallocate(config_microstructure) + + case('material.config/crystallite') + do i=1, size(config_crystallite) + call config_crystallite(i)%free + enddo + deallocate(config_crystallite) + + case('material.config/homogenization') + do i=1, size(config_homogenization) + call config_homogenization(i)%free + enddo + deallocate(config_homogenization) + + case('material.config/texture') + do i=1, size(config_texture) + call config_texture(i)%free + enddo + deallocate(config_texture) + + case default + call IO_error(0_pInt,ext_msg='config_deallocate') + + end select + +end subroutine config_deallocate + + +!-------------------------------------------------------------------------------------------------- +!> @brief add element +!> @details Adds a string together with the start/end position of chunks in this string. The new +!! element is added at the end of the list. Empty strings are not added. All strings are converted +!! to lower case +!-------------------------------------------------------------------------------------------------- +subroutine add(this,string) + use IO, only: & + IO_isBlank, & + IO_lc, & + IO_stringPos + + implicit none + class(tPartitionedStringList), target, intent(in) :: this + character(len=*), intent(in) :: string + type(tPartitionedStringList), pointer :: new, item + + if (IO_isBlank(string)) return + + allocate(new) + new%string%val = IO_lc (trim(string)) + new%string%pos = IO_stringPos(trim(string)) + + item => this + do while (associated(item%next)) + item => item%next + enddo + item%next => new + +end subroutine add + + +!-------------------------------------------------------------------------------------------------- +!> @brief prints all elements +!> @details Strings are printed in order of insertion (FIFO) +!-------------------------------------------------------------------------------------------------- +subroutine show(this) + + implicit none + class(tPartitionedStringList) :: this + type(tPartitionedStringList), pointer :: item + + item => this%next + do while (associated(item)) + write(6,'(a)') trim(item%string%val) + item => item%next + end do + +end subroutine show + + +!-------------------------------------------------------------------------------------------------- +!> @brief cleans entire list +!> @details list head is remains alive +!-------------------------------------------------------------------------------------------------- +subroutine free(this) + + implicit none + class(tPartitionedStringList), target, intent(in) :: this + type(tPartitionedStringList), pointer :: new, item + + if (.not. associated(this%next)) return + + item => this%next + do while (associated(item%next)) + new => item + deallocate(item) + item => new%next + enddo + deallocate(item) + +end subroutine free + + +!-------------------------------------------------------------------------------------------------- +!> @brief reports wether a given key (string value at first position) exists in the list +!-------------------------------------------------------------------------------------------------- +logical function keyExists(this,key) + use IO, only: & + IO_stringValue + + implicit none + class(tPartitionedStringList), intent(in) :: this + character(len=*), intent(in) :: key + type(tPartitionedStringList), pointer :: item + + keyExists = .false. + + item => this%next + do while (associated(item) .and. .not. keyExists) + keyExists = trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key) + item => item%next + end do + +end function keyExists + + +!-------------------------------------------------------------------------------------------------- +!> @brief count number of key appearances +!> @details traverses list and counts each occurrence of specified key +!-------------------------------------------------------------------------------------------------- +integer(pInt) function countKeys(this,key) + use IO, only: & + IO_stringValue + + implicit none + + class(tPartitionedStringList), intent(in) :: this + character(len=*), intent(in) :: key + type(tPartitionedStringList), pointer :: item + + countKeys = 0_pInt + + item => this%next + do while (associated(item)) + if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) & + countKeys = countKeys + 1_pInt + item => item%next + end do + +end function countKeys + + +!-------------------------------------------------------------------------------------------------- +!> @brief gets float value of for a given key from a linked list +!> @details gets the last value if the key occurs more than once. If key is not found exits with +!! error unless default is given +!-------------------------------------------------------------------------------------------------- +real(pReal) function getFloat(this,key,defaultVal) + use IO, only : & + IO_error, & + IO_stringValue, & + IO_FloatValue + + implicit none + class(tPartitionedStringList), intent(in) :: this + character(len=*), intent(in) :: key + real(pReal), intent(in), optional :: defaultVal + type(tPartitionedStringList), pointer :: item + logical :: found + + found = present(defaultVal) + if (found) getFloat = defaultVal + + item => this%next + do while (associated(item)) + if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then + found = .true. + if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key) + getFloat = IO_FloatValue(item%string%val,item%string%pos,2) + endif + item => item%next + end do + + if (.not. found) call IO_error(140_pInt,ext_msg=key) + +end function getFloat + + +!-------------------------------------------------------------------------------------------------- +!> @brief gets integer value of for a given key from a linked list +!> @details gets the last value if the key occurs more than once. If key is not found exits with +!! error unless default is given +!-------------------------------------------------------------------------------------------------- +integer(pInt) function getInt(this,key,defaultVal) + use IO, only: & + IO_error, & + IO_stringValue, & + IO_IntValue + + implicit none + class(tPartitionedStringList), intent(in) :: this + character(len=*), intent(in) :: key + integer(pInt), intent(in), optional :: defaultVal + type(tPartitionedStringList), pointer :: item + logical :: found + + found = present(defaultVal) + if (found) getInt = defaultVal + + item => this%next + do while (associated(item)) + if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then + found = .true. + if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key) + getInt = IO_IntValue(item%string%val,item%string%pos,2) + endif + item => item%next + end do + + if (.not. found) call IO_error(140_pInt,ext_msg=key) + +end function getInt + + +!-------------------------------------------------------------------------------------------------- +!> @brief gets string value of for a given key from a linked list +!> @details gets the last value if the key occurs more than once. If key is not found exits with +!! error unless default is given. If raw is true, the the complete string is returned, otherwise +!! the individual chunks are returned +!-------------------------------------------------------------------------------------------------- +character(len=65536) function getString(this,key,defaultVal,raw) + use IO, only: & + IO_error, & + IO_stringValue + + implicit none + class(tPartitionedStringList), intent(in) :: this + character(len=*), intent(in) :: key + character(len=65536), intent(in), optional :: defaultVal + logical, intent(in), optional :: raw + type(tPartitionedStringList), pointer :: item + logical :: found, & + whole + + whole = merge(raw,.false.,present(raw)) ! whole string or white space splitting + found = present(defaultVal) + if (found) then + getString = trim(defaultVal) + if (len_trim(getString) /= len_trim(defaultVal)) call IO_error(0_pInt,ext_msg='getString') + endif + + item => this%next + do while (associated(item)) + if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then + found = .true. + if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key) + + if (whole) then + getString = trim(item%string%val(item%string%pos(4):)) ! raw string starting a second chunk + else + getString = IO_StringValue(item%string%val,item%string%pos,2) + endif + endif + item => item%next + end do + + if (.not. found) call IO_error(140_pInt,ext_msg=key) + +end function getString + + +!-------------------------------------------------------------------------------------------------- +!> @brief gets array of float values of for a given key from a linked list +!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all +!! values from the last occurrence. If key is not found exits with error unless default is given. +!-------------------------------------------------------------------------------------------------- +function getFloats(this,key,defaultVal,requiredShape) + use IO, only: & + IO_error, & + IO_stringValue, & + IO_FloatValue + + implicit none + real(pReal), dimension(:), allocatable :: getFloats + class(tPartitionedStringList), intent(in) :: this + character(len=*), intent(in) :: key + real(pReal), dimension(:), intent(in), optional :: defaultVal + integer(pInt), dimension(:), intent(in), optional :: requiredShape + type(tPartitionedStringList), pointer :: item + integer(pInt) :: i + logical :: found, & + cumulative + + cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')') + found = .false. + + allocate(getFloats(0)) + + item => this%next + do while (associated(item)) + if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then + found = .true. + if (.not. cumulative) getFloats = [real(pReal)::] + if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key) + do i = 2_pInt, item%string%pos(1) + getFloats = [getFloats,IO_FloatValue(item%string%val,item%string%pos,i)] + enddo + endif + item => item%next + end do + + if (.not. found) then + if (present(defaultVal)) then; getFloats = defaultVal; else; call IO_error(140_pInt,ext_msg=key); endif + endif + +end function getFloats + + +!-------------------------------------------------------------------------------------------------- +!> @brief gets array of integer values of for a given key from a linked list +!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all +!! values from the last occurrence. If key is not found exits with error unless default is given. +!-------------------------------------------------------------------------------------------------- +function getInts(this,key,defaultVal,requiredShape) + use IO, only: & + IO_error, & + IO_stringValue, & + IO_IntValue + + implicit none + integer(pInt), dimension(:), allocatable :: getInts + class(tPartitionedStringList), intent(in) :: this + character(len=*), intent(in) :: key + integer(pInt), dimension(:), intent(in), optional :: defaultVal, & + requiredShape + type(tPartitionedStringList), pointer :: item + integer(pInt) :: i + logical :: found, & + cumulative + + cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')') + found = .false. + + allocate(getInts(0)) + + item => this%next + do while (associated(item)) + if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then + found = .true. + if (.not. cumulative) getInts = [integer(pInt)::] + if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key) + do i = 2_pInt, item%string%pos(1) + getInts = [getInts,IO_IntValue(item%string%val,item%string%pos,i)] + enddo + endif + item => item%next + end do + + if (.not. found) then + if (present(defaultVal)) then; getInts = defaultVal; else; call IO_error(140_pInt,ext_msg=key); endif + endif + +end function getInts + + +!-------------------------------------------------------------------------------------------------- +!> @brief gets array of string values of for a given key from a linked list +!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all +!! values from the last occurrence. If key is not found exits with error unless default is given. +!! If raw is true, the the complete string is returned, otherwise the individual chunks are returned +!-------------------------------------------------------------------------------------------------- +function getStrings(this,key,defaultVal,requiredShape,raw) + use IO, only: & + IO_error, & + IO_StringValue + + implicit none + character(len=65536),dimension(:), allocatable :: getStrings + class(tPartitionedStringList), intent(in) :: this + character(len=*), intent(in) :: key + character(len=65536),dimension(:), intent(in), optional :: defaultVal + integer(pInt), dimension(:), intent(in), optional :: requiredShape + logical, intent(in), optional :: raw + type(tPartitionedStringList), pointer :: item + character(len=65536) :: str + integer(pInt) :: i + logical :: found, & + whole, & + cumulative + + cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')') + whole = merge(raw,.false.,present(raw)) + found = .false. + + item => this%next + do while (associated(item)) + if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then + found = .true. + if (allocated(getStrings) .and. .not. cumulative) deallocate(getStrings) + if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key) + + notAllocated: if (.not. allocated(getStrings)) then + if (whole) then + str = item%string%val(item%string%pos(4):) + getStrings = [str] + else + str = IO_StringValue(item%string%val,item%string%pos,2_pInt) + allocate(getStrings(1),source=str) + do i=3_pInt,item%string%pos(1) + str = IO_StringValue(item%string%val,item%string%pos,i) + getStrings = [getStrings,str] + enddo + endif + else notAllocated + if (whole) then + getStrings = [getStrings,str] + else + do i=2_pInt,item%string%pos(1) + str = IO_StringValue(item%string%val,item%string%pos,i) + getStrings = [getStrings,str] + enddo + endif + endif notAllocated + endif + item => item%next + end do + + if (.not. found) then + if (present(defaultVal)) then; getStrings = defaultVal; else; call IO_error(140_pInt,ext_msg=key); endif + endif + +end function getStrings + + +end module config diff --git a/src/constitutive.f90 b/src/constitutive.f90 index a62245f99..e6f0c07ff 100644 --- a/src/constitutive.f90 +++ b/src/constitutive.f90 @@ -57,14 +57,17 @@ subroutine constitutive_init() IO_write_jobFile, & IO_write_jobIntFile, & IO_timeStamp + use config, only: & + config_deallocate use mesh, only: & FE_geomtype - use material, only: & - material_phase, & + use config, only: & material_Nphase, & material_localFileExt, & - material_configFile, & phase_name, & + material_configFile + use material, only: & + material_phase, & phase_plasticity, & phase_plasticityInstance, & phase_Nsources, & @@ -143,7 +146,6 @@ subroutine constitutive_init() ins !< instance of plasticity/source integer(pInt), dimension(:,:), pointer :: thisSize - integer(pInt), dimension(:) , pointer :: thisNoutput character(len=64), dimension(:,:), pointer :: thisOutput character(len=32) :: outputName !< name of output, intermediate fix until HDF5 output is ready logical :: knownPlasticity, knownSource, nonlocalConstitutionPresent @@ -157,7 +159,7 @@ subroutine constitutive_init() !-------------------------------------------------------------------------------------------------- ! parse plasticities from config file if (any(phase_plasticity == PLASTICITY_NONE_ID)) call plastic_none_init - if (any(phase_plasticity == PLASTICITY_ISOTROPIC_ID)) call plastic_isotropic_init(FILEUNIT) + if (any(phase_plasticity == PLASTICITY_ISOTROPIC_ID)) call plastic_isotropic_init if (any(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)) call plastic_phenopowerlaw_init(FILEUNIT) if (any(phase_plasticity == PLASTICITY_KINEHARDENING_ID)) call plastic_kinehardening_init(FILEUNIT) if (any(phase_plasticity == PLASTICITY_DISLOTWIN_ID)) call plastic_dislotwin_init(FILEUNIT) @@ -190,6 +192,8 @@ subroutine constitutive_init() if (any(phase_kinematics == KINEMATICS_hydrogen_strain_ID)) call kinematics_hydrogen_strain_init(FILEUNIT) close(FILEUNIT) + call config_deallocate('material.config/phase') + write(6,'(/,a)') ' <<<+- constitutive init -+>>>' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" @@ -205,37 +209,30 @@ subroutine constitutive_init() plasticityType: select case(phase_plasticity(p)) case (PLASTICITY_NONE_ID) plasticityType outputName = PLASTICITY_NONE_label - thisNoutput => null() thisOutput => null() thisSize => null() case (PLASTICITY_ISOTROPIC_ID) plasticityType outputName = PLASTICITY_ISOTROPIC_label - thisNoutput => plastic_isotropic_Noutput thisOutput => plastic_isotropic_output thisSize => plastic_isotropic_sizePostResult case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType outputName = PLASTICITY_PHENOPOWERLAW_label - thisNoutput => plastic_phenopowerlaw_Noutput thisOutput => plastic_phenopowerlaw_output thisSize => plastic_phenopowerlaw_sizePostResult case (PLASTICITY_KINEHARDENING_ID) plasticityType outputName = PLASTICITY_KINEHARDENING_label - thisNoutput => plastic_kinehardening_Noutput thisOutput => plastic_kinehardening_output thisSize => plastic_kinehardening_sizePostResult case (PLASTICITY_DISLOTWIN_ID) plasticityType outputName = PLASTICITY_DISLOTWIN_label - thisNoutput => plastic_dislotwin_Noutput thisOutput => plastic_dislotwin_output thisSize => plastic_dislotwin_sizePostResult case (PLASTICITY_DISLOUCLA_ID) plasticityType outputName = PLASTICITY_DISLOUCLA_label - thisNoutput => plastic_disloucla_Noutput thisOutput => plastic_disloucla_output thisSize => plastic_disloucla_sizePostResult case (PLASTICITY_NONLOCAL_ID) plasticityType outputName = PLASTICITY_NONLOCAL_label - thisNoutput => plastic_nonlocal_Noutput thisOutput => plastic_nonlocal_output thisSize => plastic_nonlocal_sizePostResult case default plasticityType @@ -246,8 +243,9 @@ subroutine constitutive_init() write(FILEUNIT,'(a)') '(plasticity)'//char(9)//trim(outputName) if (phase_plasticity(p) /= PLASTICITY_NONE_ID) then - OutputPlasticityLoop: do o = 1_pInt,thisNoutput(ins) - write(FILEUNIT,'(a,i4)') trim(thisOutput(o,ins))//char(9),thisSize(o,ins) + OutputPlasticityLoop: do o = 1_pInt,size(thisOutput(:,ins)) + if(len(trim(thisOutput(o,ins))) > 0_pInt) & + write(FILEUNIT,'(a,i4)') trim(thisOutput(o,ins))//char(9),thisSize(o,ins) enddo OutputPlasticityLoop endif endif @@ -257,55 +255,46 @@ subroutine constitutive_init() case (SOURCE_thermal_dissipation_ID) sourceType ins = source_thermal_dissipation_instance(p) outputName = SOURCE_thermal_dissipation_label - thisNoutput => source_thermal_dissipation_Noutput thisOutput => source_thermal_dissipation_output thisSize => source_thermal_dissipation_sizePostResult case (SOURCE_thermal_externalheat_ID) sourceType ins = source_thermal_externalheat_instance(p) outputName = SOURCE_thermal_externalheat_label - thisNoutput => source_thermal_externalheat_Noutput thisOutput => source_thermal_externalheat_output thisSize => source_thermal_externalheat_sizePostResult case (SOURCE_damage_isoBrittle_ID) sourceType ins = source_damage_isoBrittle_instance(p) outputName = SOURCE_damage_isoBrittle_label - thisNoutput => source_damage_isoBrittle_Noutput thisOutput => source_damage_isoBrittle_output thisSize => source_damage_isoBrittle_sizePostResult case (SOURCE_damage_isoDuctile_ID) sourceType ins = source_damage_isoDuctile_instance(p) outputName = SOURCE_damage_isoDuctile_label - thisNoutput => source_damage_isoDuctile_Noutput thisOutput => source_damage_isoDuctile_output thisSize => source_damage_isoDuctile_sizePostResult case (SOURCE_damage_anisoBrittle_ID) sourceType ins = source_damage_anisoBrittle_instance(p) outputName = SOURCE_damage_anisoBrittle_label - thisNoutput => source_damage_anisoBrittle_Noutput thisOutput => source_damage_anisoBrittle_output thisSize => source_damage_anisoBrittle_sizePostResult case (SOURCE_damage_anisoDuctile_ID) sourceType ins = source_damage_anisoDuctile_instance(p) outputName = SOURCE_damage_anisoDuctile_label - thisNoutput => source_damage_anisoDuctile_Noutput thisOutput => source_damage_anisoDuctile_output thisSize => source_damage_anisoDuctile_sizePostResult case (SOURCE_vacancy_phenoplasticity_ID) sourceType ins = source_vacancy_phenoplasticity_instance(p) outputName = SOURCE_vacancy_phenoplasticity_label - thisNoutput => source_vacancy_phenoplasticity_Noutput thisOutput => source_vacancy_phenoplasticity_output thisSize => source_vacancy_phenoplasticity_sizePostResult case (SOURCE_vacancy_irradiation_ID) sourceType ins = source_vacancy_irradiation_instance(p) outputName = SOURCE_vacancy_irradiation_label - thisNoutput => source_vacancy_irradiation_Noutput thisOutput => source_vacancy_irradiation_output thisSize => source_vacancy_irradiation_sizePostResult case (SOURCE_vacancy_thermalfluc_ID) sourceType ins = source_vacancy_thermalfluc_instance(p) outputName = SOURCE_vacancy_thermalfluc_label - thisNoutput => source_vacancy_thermalfluc_Noutput thisOutput => source_vacancy_thermalfluc_output thisSize => source_vacancy_thermalfluc_sizePostResult case default sourceType @@ -313,8 +302,9 @@ subroutine constitutive_init() end select sourceType if (knownSource) then write(FILEUNIT,'(a)') '(source)'//char(9)//trim(outputName) - OutputSourceLoop: do o = 1_pInt,thisNoutput(ins) - write(FILEUNIT,'(a,i4)') trim(thisOutput(o,ins))//char(9),thisSize(o,ins) + OutputSourceLoop: do o = 1_pInt,size(thisOutput(:,ins)) + if(len(trim(thisOutput(o,ins))) > 0_pInt) & + write(FILEUNIT,'(a,i4)') trim(thisOutput(o,ins))//char(9),thisSize(o,ins) enddo OutputSourceLoop endif enddo SourceLoop @@ -350,30 +340,6 @@ subroutine constitutive_init() enddo PhaseLoop2 -#ifdef TODO -!-------------------------------------------------------------------------------------------------- -! report - constitutive_maxSizeState = maxval(constitutive_sizeState) - constitutive_plasticity_maxSizeDotState = maxval(constitutive_sizeDotState) - - if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) then - write(6,'(a32,1x,7(i8,1x))') 'constitutive_state0: ', shape(constitutive_state0) - write(6,'(a32,1x,7(i8,1x))') 'constitutive_partionedState0: ', shape(constitutive_partionedState0) - write(6,'(a32,1x,7(i8,1x))') 'constitutive_subState0: ', shape(constitutive_subState0) - write(6,'(a32,1x,7(i8,1x))') 'constitutive_state: ', shape(constitutive_state) - write(6,'(a32,1x,7(i8,1x))') 'constitutive_aTolState: ', shape(constitutive_aTolState) - write(6,'(a32,1x,7(i8,1x))') 'constitutive_dotState: ', shape(constitutive_dotState) - write(6,'(a32,1x,7(i8,1x))') 'constitutive_deltaState: ', shape(constitutive_deltaState) - write(6,'(a32,1x,7(i8,1x))') 'constitutive_sizeState: ', shape(constitutive_sizeState) - write(6,'(a32,1x,7(i8,1x))') 'constitutive_sizeDotState: ', shape(constitutive_sizeDotState) - write(6,'(a32,1x,7(i8,1x),/)') 'constitutive_sizePostResults: ', shape(constitutive_sizePostResults) - write(6,'(a32,1x,7(i8,1x))') 'maxSizeState: ', constitutive_maxSizeState - write(6,'(a32,1x,7(i8,1x))') 'maxSizeDotState: ', constitutive_plasticity_maxSizeDotState - write(6,'(a32,1x,7(i8,1x))') 'maxSizePostResults: ', constitutive_plasticity_maxSizePostResults - endif - flush(6) -#endif - end subroutine constitutive_init diff --git a/src/crystallite.f90 b/src/crystallite.f90 index 12bf19871..b17b4b3ee 100644 --- a/src/crystallite.f90 +++ b/src/crystallite.f90 @@ -155,7 +155,6 @@ subroutine crystallite_init math_I3, & math_EulerToR, & math_inv33, & - math_transpose33, & math_mul33xx33, & math_mul33x33 use FEsolving, only: & @@ -167,28 +166,22 @@ subroutine crystallite_init mesh_maxNips, & mesh_maxNipNeighbors use IO, only: & - IO_read, & IO_timeStamp, & - IO_open_jobFile_stat, & - IO_open_file, & - IO_lc, & - IO_getTag, & - IO_isBlank, & - IO_stringPos, & IO_stringValue, & IO_write_jobFile, & - IO_error, & - IO_EOF + IO_error use material + use config, only: & + config_crystallite, & + crystallite_name, & + config_deallocate use constitutive, only: & constitutive_initialFi, & constitutive_microstructure ! derived (shortcut) quantities of given state implicit none - integer(pInt), parameter :: & - FILEUNIT = 200_pInt - integer(pInt), allocatable, dimension(:) :: chunkPos + integer(pInt), parameter :: FILEUNIT=434_pInt integer(pInt) :: & c, & !< counter in integration point component loop i, & !< counter in integration point loop @@ -200,12 +193,11 @@ subroutine crystallite_init eMax, & !< maximum number of elements nMax, & !< maximum number of ip neighbors myNcomponents, & !< number of components at current IP - section = 0_pInt, & mySize + character(len=65536), dimension(:), allocatable :: str character(len=65536) :: & - tag = '', & - line= '' + tag = '' write(6,'(/,a)') ' <<<+- crystallite init -+>>>' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() @@ -270,94 +262,77 @@ subroutine crystallite_init allocate(crystallite_clearToCutback(iMax,eMax), source=.true.) allocate(crystallite_neighborEnforcedCutback(iMax,eMax), source=.false.) allocate(crystallite_output(maxval(crystallite_Noutput), & - material_Ncrystallite)) ; crystallite_output = '' + size(config_crystallite))) ; crystallite_output = '' allocate(crystallite_outputID(maxval(crystallite_Noutput), & - material_Ncrystallite), source=undefined_ID) - allocate(crystallite_sizePostResults(material_Ncrystallite),source=0_pInt) + size(config_crystallite)), source=undefined_ID) + allocate(crystallite_sizePostResults(size(config_crystallite)),source=0_pInt) allocate(crystallite_sizePostResult(maxval(crystallite_Noutput), & - material_Ncrystallite), source=0_pInt) + size(config_crystallite)), source=0_pInt) - if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) & ! no local material configuration present... - call IO_open_file(FILEUNIT,material_configFile) ! ...open material.config file - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partCrystallite) ! wind forward to - line = IO_read(FILEUNIT) - enddo - - do while (trim(line) /= IO_EOF) ! read through sections of crystallite part - line = IO_read(FILEUNIT) - if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part - line = IO_read(FILEUNIT, .true.) ! reset IO_read - exit - endif - if (IO_getTag(line,'[',']') /= '') then ! next section - section = section + 1_pInt - o = 0_pInt ! reset output counter - cycle ! skip to next line - endif - if (section > 0_pInt) then - chunkPos = IO_stringPos(line) - tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key - select case(tag) - case ('(output)') - o = o + 1_pInt - crystallite_output(o,section) = IO_lc(IO_stringValue(line,chunkPos,2_pInt)) - outputName: select case(crystallite_output(o,section)) + do c = 1_pInt, size(config_crystallite) +#if defined(__GFORTRAN__) + str = ['GfortranBug86277'] + str = config_crystallite(c)%getStrings('(output)',defaultVal=str) + if (str(1) == 'GfortranBug86277') str = [character(len=65536)::] +#else + str = config_crystallite(c)%getStrings('(output)',defaultVal=[character(len=65536)::]) +#endif + do o = 1_pInt, size(str) + crystallite_output(o,c) = str(o) + outputName: select case(str(o)) case ('phase') outputName - crystallite_outputID(o,section) = phase_ID + crystallite_outputID(o,c) = phase_ID case ('texture') outputName - crystallite_outputID(o,section) = texture_ID + crystallite_outputID(o,c) = texture_ID case ('volume') outputName - crystallite_outputID(o,section) = volume_ID + crystallite_outputID(o,c) = volume_ID case ('grainrotationx') outputName - crystallite_outputID(o,section) = grainrotationx_ID + crystallite_outputID(o,c) = grainrotationx_ID case ('grainrotationy') outputName - crystallite_outputID(o,section) = grainrotationy_ID + crystallite_outputID(o,c) = grainrotationy_ID case ('grainrotationz') outputName - crystallite_outputID(o,section) = grainrotationx_ID + crystallite_outputID(o,c) = grainrotationx_ID case ('orientation') outputName - crystallite_outputID(o,section) = orientation_ID + crystallite_outputID(o,c) = orientation_ID case ('grainrotation') outputName - crystallite_outputID(o,section) = grainrotation_ID + crystallite_outputID(o,c) = grainrotation_ID case ('eulerangles') outputName - crystallite_outputID(o,section) = eulerangles_ID + crystallite_outputID(o,c) = eulerangles_ID case ('defgrad','f') outputName - crystallite_outputID(o,section) = defgrad_ID + crystallite_outputID(o,c) = defgrad_ID case ('fe') outputName - crystallite_outputID(o,section) = fe_ID + crystallite_outputID(o,c) = fe_ID case ('fp') outputName - crystallite_outputID(o,section) = fp_ID + crystallite_outputID(o,c) = fp_ID case ('fi') outputName - crystallite_outputID(o,section) = fi_ID + crystallite_outputID(o,c) = fi_ID case ('lp') outputName - crystallite_outputID(o,section) = lp_ID + crystallite_outputID(o,c) = lp_ID case ('li') outputName - crystallite_outputID(o,section) = li_ID + crystallite_outputID(o,c) = li_ID case ('e') outputName - crystallite_outputID(o,section) = e_ID + crystallite_outputID(o,c) = e_ID case ('ee') outputName - crystallite_outputID(o,section) = ee_ID + crystallite_outputID(o,c) = ee_ID case ('p','firstpiola','1stpiola') outputName - crystallite_outputID(o,section) = p_ID + crystallite_outputID(o,c) = p_ID case ('s','tstar','secondpiola','2ndpiola') outputName - crystallite_outputID(o,section) = s_ID + crystallite_outputID(o,c) = s_ID case ('elasmatrix') outputName - crystallite_outputID(o,section) = elasmatrix_ID + crystallite_outputID(o,c) = elasmatrix_ID case ('neighboringip') outputName - crystallite_outputID(o,section) = neighboringip_ID + crystallite_outputID(o,c) = neighboringip_ID case ('neighboringelement') outputName - crystallite_outputID(o,section) = neighboringelement_ID + crystallite_outputID(o,c) = neighboringelement_ID case default outputName - call IO_error(105_pInt,ext_msg=IO_stringValue(line,chunkPos,2_pInt)//' (Crystallite)') + call IO_error(105_pInt,ext_msg=tag//' (Crystallite)') end select outputName - end select - endif + enddo enddo - close(FILEUNIT) - do r = 1_pInt,material_Ncrystallite + do r = 1_pInt,size(config_crystallite) do o = 1_pInt,crystallite_Noutput(r) select case(crystallite_outputID(o,r)) case(phase_ID,texture_ID,volume_ID,grainrotationx_ID,grainrotationy_ID,grainrotationz_ID) @@ -382,14 +357,14 @@ subroutine crystallite_init crystallite_maxSizePostResults = & maxval(crystallite_sizePostResults(microstructure_crystallite),microstructure_active) - + !-------------------------------------------------------------------------------------------------- ! write description file for crystallite output if (worldrank == 0_pInt) then call IO_write_jobFile(FILEUNIT,'outputCrystallite') - do r = 1_pInt,material_Ncrystallite + do r = 1_pInt,size(config_crystallite) if (any(microstructure_crystallite(mesh_element(4,:)) == r)) then write(FILEUNIT,'(/,a,/)') '['//trim(crystallite_name(r))//']' do o = 1_pInt,crystallite_Noutput(r) @@ -401,6 +376,8 @@ subroutine crystallite_init close(FILEUNIT) endif + call config_deallocate('material.config/crystallite') + !-------------------------------------------------------------------------------------------------- ! initialize !$OMP PARALLEL DO PRIVATE(myNcomponents) @@ -537,7 +514,6 @@ subroutine crystallite_stressAndItsTangent(updateJaco) use math, only: & math_inv33, & math_identity2nd, & - math_transpose33, & math_mul33x33, & math_mul66x6, & math_Mandel6to33, & @@ -616,17 +592,17 @@ subroutine crystallite_stressAndItsTangent(updateJaco) write(6,'(/,a,i8,1x,a,i8,a,1x,i2,1x,i3)') '<< CRYST >> boundary values at el ip ipc ', & debug_e,'(',mesh_element(1,debug_e), ')',debug_i, debug_g write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST >> F ', & - math_transpose33(crystallite_partionedF(1:3,1:3,debug_g,debug_i,debug_e)) + transpose(crystallite_partionedF(1:3,1:3,debug_g,debug_i,debug_e)) write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST >> F0 ', & - math_transpose33(crystallite_partionedF0(1:3,1:3,debug_g,debug_i,debug_e)) + transpose(crystallite_partionedF0(1:3,1:3,debug_g,debug_i,debug_e)) write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST >> Fp0', & - math_transpose33(crystallite_partionedFp0(1:3,1:3,debug_g,debug_i,debug_e)) + transpose(crystallite_partionedFp0(1:3,1:3,debug_g,debug_i,debug_e)) write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST >> Fi0', & - math_transpose33(crystallite_partionedFi0(1:3,1:3,debug_g,debug_i,debug_e)) + transpose(crystallite_partionedFi0(1:3,1:3,debug_g,debug_i,debug_e)) write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST >> Lp0', & - math_transpose33(crystallite_partionedLp0(1:3,1:3,debug_g,debug_i,debug_e)) + transpose(crystallite_partionedLp0(1:3,1:3,debug_g,debug_i,debug_e)) write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST >> Li0', & - math_transpose33(crystallite_partionedLi0(1:3,1:3,debug_g,debug_i,debug_e)) + transpose(crystallite_partionedLi0(1:3,1:3,debug_g,debug_i,debug_e)) endif !-------------------------------------------------------------------------------------------------- @@ -1107,15 +1083,15 @@ subroutine crystallite_stressAndItsTangent(updateJaco) .or. .not. iand(debug_level(debug_crystallite),debug_levelSelective) /= 0_pInt)) then write(6,'(a,i8,1x,i2,1x,i3)') '<< CRYST >> central solution of cryst_StressAndTangent at el ip ipc ',e,i,c write(6,'(/,a,/,3(12x,3(f12.4,1x)/))') '<< CRYST >> P / MPa', & - math_transpose33(crystallite_P(1:3,1:3,c,i,e))*1.0e-6_pReal + transpose(crystallite_P(1:3,1:3,c,i,e))*1.0e-6_pReal write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST >> Fp', & - math_transpose33(crystallite_Fp(1:3,1:3,c,i,e)) + transpose(crystallite_Fp(1:3,1:3,c,i,e)) write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST >> Fi', & - math_transpose33(crystallite_Fi(1:3,1:3,c,i,e)) + transpose(crystallite_Fi(1:3,1:3,c,i,e)) write(6,'(a,/,3(12x,3(f14.9,1x)/),/)') '<< CRYST >> Lp', & - math_transpose33(crystallite_Lp(1:3,1:3,c,i,e)) + transpose(crystallite_Lp(1:3,1:3,c,i,e)) write(6,'(a,/,3(12x,3(f14.9,1x)/),/)') '<< CRYST >> Li', & - math_transpose33(crystallite_Li(1:3,1:3,c,i,e)) + transpose(crystallite_Li(1:3,1:3,c,i,e)) flush(6) endif enddo @@ -1166,7 +1142,7 @@ subroutine crystallite_stressAndItsTangent(updateJaco) crystallite_Fi(1:3,1:3,c,i,e),c,i,e) ! call constitutive law to calculate Lp tangent in lattice configuration dLpdS = math_mul3333xx3333(dLpdFi,dFidS) + dLpdS - temp_33 = math_transpose33(math_mul33x33(crystallite_invFp(1:3,1:3,c,i,e), & + temp_33 = transpose(math_mul33x33(crystallite_invFp(1:3,1:3,c,i,e), & crystallite_invFi(1:3,1:3,c,i,e))) rhs_3333 = 0.0_pReal forall(p=1_pInt:3_pInt, o=1_pInt:3_pInt) & @@ -1208,12 +1184,12 @@ subroutine crystallite_stressAndItsTangent(updateJaco) crystallite_dPdF(1:3,1:3,1:3,1:3,c,i,e) = 0.0_pReal temp_33 = math_mul33x33(crystallite_invFp(1:3,1:3,c,i,e), & math_mul33x33(math_Mandel6to33(crystallite_Tstar_v(1:6,c,i,e)), & - math_transpose33(crystallite_invFp(1:3,1:3,c,i,e)))) + transpose(crystallite_invFp(1:3,1:3,c,i,e)))) forall(p=1_pInt:3_pInt) & - crystallite_dPdF(p,1:3,p,1:3,c,i,e) = math_transpose33(temp_33) + crystallite_dPdF(p,1:3,p,1:3,c,i,e) = transpose(temp_33) temp_33 = math_mul33x33(math_Mandel6to33(crystallite_Tstar_v(1:6,c,i,e)), & - math_transpose33(crystallite_invFp(1:3,1:3,c,i,e))) + transpose(crystallite_invFp(1:3,1:3,c,i,e))) forall(p=1_pInt:3_pInt, o=1_pInt:3_pInt) & crystallite_dPdF(1:3,1:3,p,o,c,i,e) = crystallite_dPdF(1:3,1:3,p,o,c,i,e) + & math_mul33x33(math_mul33x33(crystallite_subF(1:3,1:3,c,i,e),dFpinvdF(1:3,1:3,p,o)),temp_33) @@ -1223,14 +1199,14 @@ subroutine crystallite_stressAndItsTangent(updateJaco) forall(p=1_pInt:3_pInt, o=1_pInt:3_pInt) & crystallite_dPdF(1:3,1:3,p,o,c,i,e) = crystallite_dPdF(1:3,1:3,p,o,c,i,e) + & math_mul33x33(math_mul33x33(temp_33,dSdF(1:3,1:3,p,o)), & - math_transpose33(crystallite_invFp(1:3,1:3,c,i,e))) + transpose(crystallite_invFp(1:3,1:3,c,i,e))) temp_33 = math_mul33x33(math_mul33x33(crystallite_subF(1:3,1:3,c,i,e), & crystallite_invFp(1:3,1:3,c,i,e)), & math_Mandel6to33(crystallite_Tstar_v(1:6,c,i,e))) forall(p=1_pInt:3_pInt, o=1_pInt:3_pInt) & crystallite_dPdF(1:3,1:3,p,o,c,i,e) = crystallite_dPdF(1:3,1:3,p,o,c,i,e) + & - math_mul33x33(temp_33,math_transpose33(dFpinvdF(1:3,1:3,p,o))) + math_mul33x33(temp_33,transpose(dFpinvdF(1:3,1:3,p,o))) enddo; enddo enddo elementLooping6 @@ -1272,8 +1248,9 @@ subroutine crystallite_integrateStateRK4() plasticState, & sourceState, & phase_Nsources, & - material_Nphase, & phaseAt, phasememberAt + use config, only: & + material_Nphase use constitutive, only: & constitutive_collectDotState, & constitutive_microstructure @@ -3195,7 +3172,6 @@ function crystallite_push33ToRef(ipc,ip,el, tensor33) use math, only: & math_mul33x33, & math_inv33, & - math_transpose33, & math_EulerToR use material, only: & material_EulerAngles @@ -3210,8 +3186,8 @@ function crystallite_push33ToRef(ipc,ip,el, tensor33) ipc ! grain index T = math_mul33x33(math_EulerToR(material_EulerAngles(1:3,ipc,ip,el)), & - math_transpose33(math_inv33(crystallite_subF(1:3,1:3,ipc,ip,el)))) - crystallite_push33ToRef = math_mul33x33(math_transpose33(T),math_mul33x33(tensor33,T)) + transpose(math_inv33(crystallite_subF(1:3,1:3,ipc,ip,el)))) + crystallite_push33ToRef = math_mul33x33(transpose(T),math_mul33x33(tensor33,T)) end function crystallite_push33ToRef @@ -3260,7 +3236,6 @@ logical function crystallite_integrateStress(& math_mul3333xx3333, & math_mul66x6, & math_mul99x99, & - math_transpose33, & math_inv33, & math_invert, & math_det33, & @@ -3386,7 +3361,7 @@ logical function crystallite_integrateStress(& write(6,'(a,i8,1x,a,i8,a,1x,i2,1x,i3)') '<< CRYST >> integrateStress failed on inversion of Fp_current at el (elFE) ip ipc ',& el,'(',mesh_element(1,el),')',ip,ipc if (iand(debug_level(debug_crystallite), debug_levelExtensive) > 0_pInt) & - write(6,'(/,a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> Fp_current',math_transpose33(Fp_current(1:3,1:3)) + write(6,'(/,a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> Fp_current',transpose(Fp_current(1:3,1:3)) endif #endif return @@ -3402,7 +3377,7 @@ logical function crystallite_integrateStress(& write(6,'(a,i8,1x,a,i8,a,1x,i2,1x,i3)') '<< CRYST >> integrateStress failed on inversion of Fi_current at el (elFE) ip ipc ',& el,'(',mesh_element(1,el),')',ip,ipc if (iand(debug_level(debug_crystallite), debug_levelExtensive) > 0_pInt) & - write(6,'(/,a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> Fp_current',math_transpose33(Fi_current(1:3,1:3)) + write(6,'(/,a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> Fp_current',transpose(Fi_current(1:3,1:3)) endif #endif return @@ -3465,9 +3440,9 @@ logical function crystallite_integrateStress(& .and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) & .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) then write(6,'(a,i3,/)') '<< CRYST >> stress iteration ', NiterationStressLp - write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST >> Lpguess', math_transpose33(Lpguess) - write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST >> Fi', math_transpose33(Fi_new) - write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST >> Fe', math_transpose33(Fe) + write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST >> Lpguess', transpose(Lpguess) + write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST >> Fi', transpose(Fi_new) + write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST >> Fe', transpose(Fe) write(6,'(a,/,6(e20.10,1x))') '<< CRYST >> Tstar', Tstar_v endif #endif @@ -3488,7 +3463,7 @@ logical function crystallite_integrateStress(& if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0_pInt & .and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) & .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) then - write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST >> Lp_constitutive', math_transpose33(Lp_constitutive) + write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST >> Lp_constitutive', transpose(Lp_constitutive) endif #endif @@ -3534,7 +3509,7 @@ logical function crystallite_integrateStress(& if (mod(jacoCounterLp, iJacoLpresiduum) == 0_pInt) then dFe_dLp3333 = 0.0_pReal forall(o=1_pInt:3_pInt,p=1_pInt:3_pInt) & - dFe_dLp3333(o,1:3,p,1:3) = A(o,p)*math_transpose33(invFi_new) ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j) + dFe_dLp3333(o,1:3,p,1:3) = A(o,p)*transpose(invFi_new) ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j) dFe_dLp3333 = - dt * dFe_dLp3333 dRLp_dLp = math_identity2nd(9_pInt) & - math_Plain3333to99(math_mul3333xx3333(math_mul3333xx3333(dLp_dT3333,dT_dFe3333),dFe_dLp3333)) @@ -3564,10 +3539,10 @@ logical function crystallite_integrateStress(& write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST >> dFe_dLp',transpose(math_Plain3333to99(dFe_dLp3333)) write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST >> dT_dFe_constitutive',transpose(math_Plain3333to99(dT_dFe3333)) write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST >> dLp_dT_constitutive',transpose(math_Plain3333to99(dLp_dT3333)) - write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> A',math_transpose33(A) - write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> B',math_transpose33(B) - write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Lp_constitutive',math_transpose33(Lp_constitutive) - write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Lpguess',math_transpose33(Lpguess) + write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> A',transpose(A) + write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> B',transpose(B) + write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Lp_constitutive',transpose(Lp_constitutive) + write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Lpguess',transpose(Lpguess) endif endif #endif @@ -3597,8 +3572,8 @@ logical function crystallite_integrateStress(& if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0_pInt & .and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) & .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) then - write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Li_constitutive', math_transpose33(Li_constitutive) - write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Liguess', math_transpose33(Liguess) + write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Li_constitutive', transpose(Li_constitutive) + write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Liguess', transpose(Liguess) endif #endif !* update current residuum and check for convergence of loop @@ -3653,8 +3628,8 @@ logical function crystallite_integrateStress(& write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST >> dFe_dLi',transpose(math_Plain3333to99(dFe_dLi3333)) write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST >> dT_dFi_constitutive',transpose(math_Plain3333to99(dT_dFi3333)) write(6,'(a,/,9(12x,9(e15.3,1x)/))') '<< CRYST >> dLi_dT_constitutive',transpose(math_Plain3333to99(dLi_dT3333)) - write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Li_constitutive',math_transpose33(Li_constitutive) - write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Liguess',math_transpose33(Liguess) + write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Li_constitutive',transpose(Li_constitutive) + write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST >> Liguess',transpose(Liguess) endif endif #endif @@ -3688,7 +3663,7 @@ logical function crystallite_integrateStress(& if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0_pInt & .and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) & .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) & - write(6,'(/,a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> invFp_new',math_transpose33(invFp_new) + write(6,'(/,a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> invFp_new',transpose(invFp_new) endif #endif return @@ -3699,7 +3674,7 @@ logical function crystallite_integrateStress(& crystallite_P(1:3,1:3,ipc,ip,el) = math_mul33x33(math_mul33x33(Fg_new,invFp_new), & math_mul33x33(math_Mandel6to33(Tstar_v), & - math_transpose33(invFp_new))) + transpose(invFp_new))) !* store local values in global variables @@ -3719,13 +3694,13 @@ logical function crystallite_integrateStress(& if (iand(debug_level(debug_crystallite),debug_levelExtensive) /= 0_pInt & .and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) & .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) then - write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> P / MPa',math_transpose33(crystallite_P(1:3,1:3,ipc,ip,el))*1.0e-6_pReal + write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> P / MPa',transpose(crystallite_P(1:3,1:3,ipc,ip,el))*1.0e-6_pReal write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> Cauchy / MPa', & - math_mul33x33(crystallite_P(1:3,1:3,ipc,ip,el), math_transpose33(Fg_new)) * 1.0e-6_pReal / math_det33(Fg_new) + math_mul33x33(crystallite_P(1:3,1:3,ipc,ip,el), transpose(Fg_new)) * 1.0e-6_pReal / math_det33(Fg_new) write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> Fe Lp Fe^-1', & - math_transpose33(math_mul33x33(Fe_new, math_mul33x33(crystallite_Lp(1:3,1:3,ipc,ip,el), math_inv33(Fe_new)))) ! transpose to get correct print out order - write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> Fp',math_transpose33(crystallite_Fp(1:3,1:3,ipc,ip,el)) - write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> Fi',math_transpose33(crystallite_Fi(1:3,1:3,ipc,ip,el)) + transpose(math_mul33x33(Fe_new, math_mul33x33(crystallite_Lp(1:3,1:3,ipc,ip,el), math_inv33(Fe_new)))) ! transpose to get correct print out order + write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> Fp',transpose(crystallite_Fp(1:3,1:3,ipc,ip,el)) + write(6,'(a,/,3(12x,3(f12.7,1x)/))') '<< CRYST >> Fi',transpose(crystallite_Fi(1:3,1:3,ipc,ip,el)) endif #endif @@ -3842,7 +3817,6 @@ function crystallite_postResults(ipc, ip, el) math_qToEuler, & math_qToEulerAxisAngle, & math_mul33x33, & - math_transpose33, & math_det33, & math_I3, & inDeg, & @@ -3945,41 +3919,41 @@ function crystallite_postResults(ipc, ip, el) case (defgrad_ID) mySize = 9_pInt crystallite_postResults(c+1:c+mySize) = & - reshape(math_transpose33(crystallite_partionedF(1:3,1:3,ipc,ip,el)),[mySize]) + reshape(transpose(crystallite_partionedF(1:3,1:3,ipc,ip,el)),[mySize]) case (e_ID) mySize = 9_pInt crystallite_postResults(c+1:c+mySize) = 0.5_pReal * reshape((math_mul33x33( & - math_transpose33(crystallite_partionedF(1:3,1:3,ipc,ip,el)), & + transpose(crystallite_partionedF(1:3,1:3,ipc,ip,el)), & crystallite_partionedF(1:3,1:3,ipc,ip,el)) - math_I3),[mySize]) case (fe_ID) mySize = 9_pInt crystallite_postResults(c+1:c+mySize) = & - reshape(math_transpose33(crystallite_Fe(1:3,1:3,ipc,ip,el)),[mySize]) + reshape(transpose(crystallite_Fe(1:3,1:3,ipc,ip,el)),[mySize]) case (ee_ID) - Ee = 0.5_pReal *(math_mul33x33(math_transpose33(crystallite_Fe(1:3,1:3,ipc,ip,el)), & + Ee = 0.5_pReal *(math_mul33x33(transpose(crystallite_Fe(1:3,1:3,ipc,ip,el)), & crystallite_Fe(1:3,1:3,ipc,ip,el)) - math_I3) mySize = 9_pInt crystallite_postResults(c+1:c+mySize) = reshape(Ee,[mySize]) case (fp_ID) mySize = 9_pInt crystallite_postResults(c+1:c+mySize) = & - reshape(math_transpose33(crystallite_Fp(1:3,1:3,ipc,ip,el)),[mySize]) + reshape(transpose(crystallite_Fp(1:3,1:3,ipc,ip,el)),[mySize]) case (fi_ID) mySize = 9_pInt crystallite_postResults(c+1:c+mySize) = & - reshape(math_transpose33(crystallite_Fi(1:3,1:3,ipc,ip,el)),[mySize]) + reshape(transpose(crystallite_Fi(1:3,1:3,ipc,ip,el)),[mySize]) case (lp_ID) mySize = 9_pInt crystallite_postResults(c+1:c+mySize) = & - reshape(math_transpose33(crystallite_Lp(1:3,1:3,ipc,ip,el)),[mySize]) + reshape(transpose(crystallite_Lp(1:3,1:3,ipc,ip,el)),[mySize]) case (li_ID) mySize = 9_pInt crystallite_postResults(c+1:c+mySize) = & - reshape(math_transpose33(crystallite_Li(1:3,1:3,ipc,ip,el)),[mySize]) + reshape(transpose(crystallite_Li(1:3,1:3,ipc,ip,el)),[mySize]) case (p_ID) mySize = 9_pInt crystallite_postResults(c+1:c+mySize) = & - reshape(math_transpose33(crystallite_P(1:3,1:3,ipc,ip,el)),[mySize]) + reshape(transpose(crystallite_P(1:3,1:3,ipc,ip,el)),[mySize]) case (s_ID) mySize = 9_pInt crystallite_postResults(c+1:c+mySize) = & diff --git a/src/damage_local.f90 b/src/damage_local.f90 index 59956e7d1..74bcb00db 100644 --- a/src/damage_local.f90 +++ b/src/damage_local.f90 @@ -70,7 +70,8 @@ subroutine damage_local_init(fileUnit) damageState, & damageMapping, & damage, & - damage_initialPhi, & + damage_initialPhi + use config, only: & material_partHomogenization implicit none diff --git a/src/damage_none.f90 b/src/damage_none.f90 index a1f0f0cd5..90b1acc72 100644 --- a/src/damage_none.f90 +++ b/src/damage_none.f90 @@ -26,6 +26,7 @@ subroutine damage_none_init() use IO, only: & IO_timeStamp use material + use config implicit none integer(pInt) :: & diff --git a/src/damage_nonlocal.f90 b/src/damage_nonlocal.f90 index 92ad183e1..6b9093ef1 100644 --- a/src/damage_nonlocal.f90 +++ b/src/damage_nonlocal.f90 @@ -75,7 +75,8 @@ subroutine damage_nonlocal_init(fileUnit) damageState, & damageMapping, & damage, & - damage_initialPhi, & + damage_initialPhi + use config, only: & material_partHomogenization implicit none diff --git a/src/homogenization.f90 b/src/homogenization.f90 index 7dbea41d5..c1b244d0a 100644 --- a/src/homogenization.f90 +++ b/src/homogenization.f90 @@ -100,6 +100,12 @@ subroutine homogenization_init use crystallite, only: & crystallite_maxSizePostResults #endif + use config, only: & + config_deallocate, & + material_configFile, & + material_localFileExt, & + config_homogenization, & + homogenization_name use material use homogenization_none use homogenization_isostrain @@ -196,7 +202,7 @@ subroutine homogenization_init ! write description file for homogenization output mainProcess2: if (worldrank == 0) then call IO_write_jobFile(FILEUNIT,'outputHomogenization') - do p = 1,material_Nhomogenization + do p = 1,size(config_homogenization) if (any(material_homog == p)) then i = homogenization_typeInstance(p) ! which instance of this homogenization type valid = .true. ! assume valid @@ -369,6 +375,8 @@ subroutine homogenization_init close(FILEUNIT) endif mainProcess2 + call config_deallocate('material.config/homogenization') + !-------------------------------------------------------------------------------------------------- ! allocate and initialize global variables allocate(materialpoint_dPdF(3,3,3,3,mesh_maxNips,mesh_NcpElems), source=0.0_pReal) @@ -394,7 +402,7 @@ subroutine homogenization_init vacancyflux_maxSizePostResults = 0_pInt porosity_maxSizePostResults = 0_pInt hydrogenflux_maxSizePostResults = 0_pInt - do p = 1,material_Nhomogenization + do p = 1,size(config_homogenization) homogenization_maxSizePostResults = max(homogenization_maxSizePostResults,homogState (p)%sizePostResults) thermal_maxSizePostResults = max(thermal_maxSizePostResults, thermalState (p)%sizePostResults) damage_maxSizePostResults = max(damage_maxSizePostResults ,damageState (p)%sizePostResults) @@ -443,11 +451,9 @@ subroutine homogenization_init allocate(materialpoint_results(materialpoint_sizeResults,mesh_maxNips,mesh_NcpElems)) #endif - mainProcess: if (worldrank == 0) then - write(6,'(/,a)') ' <<<+- homogenization init -+>>>' - write(6,'(a15,a)') ' Current time: ',IO_timeStamp() + write(6,'(/,a)') ' <<<+- homogenization init -+>>>' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" - endif mainProcess if (iand(debug_level(debug_homogenization), debug_levelBasic) /= 0_pInt) then #ifdef TODO @@ -475,7 +481,7 @@ subroutine homogenization_init flush(6) if (debug_g < 1 .or. debug_g > homogenization_Ngrains(mesh_element(3,debug_e))) & - call IO_error(602_pInt,ext_msg='component (grain)', el=debug_e, g=debug_g) + call IO_error(602_pInt,ext_msg='constituent', el=debug_e, g=debug_g) end subroutine homogenization_init diff --git a/src/homogenization_RGC.f90 b/src/homogenization_RGC.f90 index 95dab049f..92ea5301d 100644 --- a/src/homogenization_RGC.f90 +++ b/src/homogenization_RGC.f90 @@ -100,6 +100,7 @@ subroutine homogenization_RGC_init(fileUnit) FE_geomtype use IO use material + use config implicit none integer(pInt), intent(in) :: fileUnit !< file pointer to material configuration diff --git a/src/homogenization_isostrain.f90 b/src/homogenization_isostrain.f90 index b569e3737..8ee0df73d 100644 --- a/src/homogenization_isostrain.f90 +++ b/src/homogenization_isostrain.f90 @@ -62,6 +62,7 @@ subroutine homogenization_isostrain_init(fileUnit) debug_levelBasic use IO use material + use config implicit none integer(pInt), intent(in) :: fileUnit diff --git a/src/homogenization_none.f90 b/src/homogenization_none.f90 index b2d2f52a7..c33aabe89 100644 --- a/src/homogenization_none.f90 +++ b/src/homogenization_none.f90 @@ -29,6 +29,7 @@ subroutine homogenization_none_init() use IO, only: & IO_timeStamp use material + use config implicit none integer(pInt) :: & diff --git a/src/hydrogenflux_cahnhilliard.f90 b/src/hydrogenflux_cahnhilliard.f90 index 569be97dc..3a42a49e1 100644 --- a/src/hydrogenflux_cahnhilliard.f90 +++ b/src/hydrogenflux_cahnhilliard.f90 @@ -81,7 +81,8 @@ subroutine hydrogenflux_cahnhilliard_init(fileUnit) hydrogenfluxMapping, & hydrogenConc, & hydrogenConcRate, & - hydrogenflux_initialCh, & + hydrogenflux_initialCh + use config, only: & material_partHomogenization, & material_partPhase diff --git a/src/hydrogenflux_isoconc.f90 b/src/hydrogenflux_isoconc.f90 index d1b13aa76..836d29198 100644 --- a/src/hydrogenflux_isoconc.f90 +++ b/src/hydrogenflux_isoconc.f90 @@ -27,6 +27,7 @@ subroutine hydrogenflux_isoconc_init() use IO, only: & IO_timeStamp use material + use config implicit none integer(pInt) :: & diff --git a/src/kinematics_cleavage_opening.f90 b/src/kinematics_cleavage_opening.f90 index 74af0a52d..998b19562 100644 --- a/src/kinematics_cleavage_opening.f90 +++ b/src/kinematics_cleavage_opening.f90 @@ -78,7 +78,8 @@ subroutine kinematics_cleavage_opening_init(fileUnit) phase_Nkinematics, & phase_Noutput, & KINEMATICS_cleavage_opening_label, & - KINEMATICS_cleavage_opening_ID, & + KINEMATICS_cleavage_opening_ID + use config, only: & material_Nphase, & MATERIAL_partPhase use lattice, only: & diff --git a/src/kinematics_hydrogen_strain.f90 b/src/kinematics_hydrogen_strain.f90 index f3ea4df38..516ca286f 100644 --- a/src/kinematics_hydrogen_strain.f90 +++ b/src/kinematics_hydrogen_strain.f90 @@ -68,7 +68,8 @@ subroutine kinematics_hydrogen_strain_init(fileUnit) phase_Nkinematics, & phase_Noutput, & KINEMATICS_hydrogen_strain_label, & - KINEMATICS_hydrogen_strain_ID, & + KINEMATICS_hydrogen_strain_ID + use config, only: & material_Nphase, & MATERIAL_partPhase diff --git a/src/kinematics_slipplane_opening.f90 b/src/kinematics_slipplane_opening.f90 index ba38ac05b..61ff84b9f 100644 --- a/src/kinematics_slipplane_opening.f90 +++ b/src/kinematics_slipplane_opening.f90 @@ -78,7 +78,8 @@ subroutine kinematics_slipplane_opening_init(fileUnit) phase_Nkinematics, & phase_Noutput, & KINEMATICS_slipplane_opening_label, & - KINEMATICS_slipplane_opening_ID, & + KINEMATICS_slipplane_opening_ID + use config, only: & material_Nphase, & MATERIAL_partPhase use lattice, only: & diff --git a/src/kinematics_thermal_expansion.f90 b/src/kinematics_thermal_expansion.f90 index 0de483d70..3cec1da4c 100644 --- a/src/kinematics_thermal_expansion.f90 +++ b/src/kinematics_thermal_expansion.f90 @@ -68,7 +68,8 @@ subroutine kinematics_thermal_expansion_init(fileUnit) phase_Nkinematics, & phase_Noutput, & KINEMATICS_thermal_expansion_label, & - KINEMATICS_thermal_expansion_ID, & + KINEMATICS_thermal_expansion_ID + use config, only: & material_Nphase, & MATERIAL_partPhase diff --git a/src/kinematics_vacancy_strain.f90 b/src/kinematics_vacancy_strain.f90 index 227a86e0c..7ecc7fe6e 100644 --- a/src/kinematics_vacancy_strain.f90 +++ b/src/kinematics_vacancy_strain.f90 @@ -68,7 +68,8 @@ subroutine kinematics_vacancy_strain_init(fileUnit) phase_Nkinematics, & phase_Noutput, & KINEMATICS_vacancy_strain_label, & - KINEMATICS_vacancy_strain_ID, & + KINEMATICS_vacancy_strain_ID + use config, only: & material_Nphase, & MATERIAL_partPhase diff --git a/src/lattice.f90 b/src/lattice.f90 index 37393b82e..386001c76 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -1263,7 +1263,7 @@ subroutine lattice_init IO_stringPos, & IO_stringValue, & IO_floatValue - use material, only: & + use config, only: & material_configfile, & material_localFileExt, & material_partPhase diff --git a/src/material.f90 b/src/material.f90 index 25d115520..2b83c9967 100644 --- a/src/material.f90 +++ b/src/material.f90 @@ -1,6 +1,7 @@ !-------------------------------------------------------------------------------------------------- !> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH +!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @brief Parses material config file, either solverJobName.materialConfig or material.config !> @details reads the material configuration file, where solverJobName.materialConfig takes !! precedence over material.config and parses the sections 'homogenization', 'crystallite', @@ -141,15 +142,6 @@ module material HOMOGENIZATION_rgc_ID end enum - character(len=*), parameter, public :: & - MATERIAL_configFile = 'material.config', & !< generic name for material configuration file - MATERIAL_localFileExt = 'materialConfig' !< extension of solver job name depending material configuration file - - character(len=*), parameter, public :: & - MATERIAL_partHomogenization = 'homogenization', & !< keyword for homogenization part - MATERIAL_partCrystallite = 'crystallite', & !< keyword for crystallite part - MATERIAL_partPhase = 'phase' !< keyword for phase part - integer(kind(ELASTICITY_undefined_ID)), dimension(:), allocatable, public, protected :: & phase_elasticity !< elasticity of each phase integer(kind(PLASTICITY_undefined_ID)), dimension(:), allocatable, public, protected :: & @@ -173,17 +165,8 @@ module material integer(kind(HOMOGENIZATION_undefined_ID)), dimension(:), allocatable, public, protected :: & homogenization_type !< type of each homogenization - character(len=64), dimension(:), allocatable, public, protected :: & - phase_name, & !< name of each phase - homogenization_name, & !< name of each homogenization - crystallite_name !< name of each crystallite setting - integer(pInt), public, protected :: & - homogenization_maxNgrains, & !< max number of grains in any USED homogenization - material_Nphase, & !< number of phases - material_Nhomogenization, & !< number of homogenizations - material_Nmicrostructure, & !< number of microstructures - material_Ncrystallite !< number of crystallite settings + homogenization_maxNgrains !< max number of grains in any USED homogenization integer(pInt), dimension(:), allocatable, public, protected :: & phase_Nsources, & !< number of source mechanisms active in each phase @@ -242,19 +225,10 @@ module material phase_localPlasticity !< flags phases with local constitutive law - character(len=*), parameter, private :: & - MATERIAL_partMicrostructure = 'microstructure', & !< keyword for microstructure part - MATERIAL_partTexture = 'texture' !< keyword for texture part - - character(len=64), dimension(:), allocatable, private :: & - microstructure_name, & !< name of each microstructure - texture_name !< name of each texture - - character(len=256), dimension(:), allocatable, private :: & + character(len=65536), dimension(:), allocatable, private :: & texture_ODFfile !< name of each ODF file integer(pInt), private :: & - material_Ntexture, & !< number of textures microstructure_maxNconstituents, & !< max number of constituents in any phase texture_maxNgauss, & !< max number of Gauss components in any texture texture_maxNfiber !< max number of Fiber components in any texture @@ -371,22 +345,29 @@ subroutine material_init() #endif use IO, only: & IO_error, & - IO_open_file, & - IO_open_jobFile_stat, & IO_timeStamp use debug, only: & debug_level, & debug_material, & debug_levelBasic, & debug_levelExtensive + use config, only: & + config_crystallite, & + config_homogenization, & + config_microstructure, & + config_phase, & + config_texture, & + homogenization_name, & + microstructure_name, & + phase_name, & + texture_name, & + config_deallocate use mesh, only: & mesh_maxNips, & mesh_NcpElems, & mesh_element, & FE_Nips, & FE_geomtype - use numerics, only: & - worldrank implicit none integer(pInt), parameter :: FILEUNIT = 200_pInt @@ -402,64 +383,63 @@ subroutine material_init() myDebug = debug_level(debug_material) - mainProcess: if (worldrank == 0) then - write(6,'(/,a)') ' <<<+- material init -+>>>' - write(6,'(a15,a)') ' Current time: ',IO_timeStamp() + write(6,'(/,a)') ' <<<+- material init -+>>>' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" - endif mainProcess - if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) & ! no local material configuration present... - call IO_open_file(FILEUNIT,material_configFile) ! ...open material.config file - call material_parseHomogenization(FILEUNIT,material_partHomogenization) - if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Homogenization parsed'; flush(6) - call material_parseMicrostructure(FILEUNIT,material_partMicrostructure) - if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Microstructure parsed'; flush(6) - call material_parseCrystallite(FILEUNIT,material_partCrystallite) - if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Crystallite parsed'; flush(6) - call material_parseTexture(FILEUNIT,material_partTexture) - if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Texture parsed'; flush(6) - call material_parsePhase(FILEUNIT,material_partPhase) + call material_parsePhase() if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Phase parsed'; flush(6) - close(FILEUNIT) + + call material_parseMicrostructure() + if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Microstructure parsed'; flush(6) + + call material_parseCrystallite() + if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Crystallite parsed'; flush(6) + + call material_parseHomogenization() + if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Homogenization parsed'; flush(6) + + call material_parseTexture() + if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Texture parsed'; flush(6) - allocate(plasticState (material_Nphase)) - allocate(sourceState (material_Nphase)) - do myPhase = 1,material_Nphase + allocate(plasticState (size(config_phase))) + allocate(sourceState (size(config_phase))) + do myPhase = 1,size(config_phase) allocate(sourceState(myPhase)%p(phase_Nsources(myPhase))) enddo - allocate(homogState (material_Nhomogenization)) - allocate(thermalState (material_Nhomogenization)) - allocate(damageState (material_Nhomogenization)) - allocate(vacancyfluxState (material_Nhomogenization)) - allocate(porosityState (material_Nhomogenization)) - allocate(hydrogenfluxState (material_Nhomogenization)) + allocate(homogState (size(config_homogenization))) + allocate(thermalState (size(config_homogenization))) + allocate(damageState (size(config_homogenization))) + allocate(vacancyfluxState (size(config_homogenization))) + allocate(porosityState (size(config_homogenization))) + allocate(hydrogenfluxState (size(config_homogenization))) - allocate(thermalMapping (material_Nhomogenization)) - allocate(damageMapping (material_Nhomogenization)) - allocate(vacancyfluxMapping (material_Nhomogenization)) - allocate(porosityMapping (material_Nhomogenization)) - allocate(hydrogenfluxMapping(material_Nhomogenization)) + allocate(thermalMapping (size(config_homogenization))) + allocate(damageMapping (size(config_homogenization))) + allocate(vacancyfluxMapping (size(config_homogenization))) + allocate(porosityMapping (size(config_homogenization))) + allocate(hydrogenfluxMapping(size(config_homogenization))) - allocate(temperature (material_Nhomogenization)) - allocate(damage (material_Nhomogenization)) - allocate(vacancyConc (material_Nhomogenization)) - allocate(porosity (material_Nhomogenization)) - allocate(hydrogenConc (material_Nhomogenization)) + allocate(temperature (size(config_homogenization))) + allocate(damage (size(config_homogenization))) + allocate(vacancyConc (size(config_homogenization))) + allocate(porosity (size(config_homogenization))) + allocate(hydrogenConc (size(config_homogenization))) - allocate(temperatureRate (material_Nhomogenization)) - allocate(vacancyConcRate (material_Nhomogenization)) - allocate(hydrogenConcRate (material_Nhomogenization)) + allocate(temperatureRate (size(config_homogenization))) + allocate(vacancyConcRate (size(config_homogenization))) + allocate(hydrogenConcRate (size(config_homogenization))) - do m = 1_pInt,material_Nmicrostructure + do m = 1_pInt,size(config_microstructure) if(microstructure_crystallite(m) < 1_pInt .or. & - microstructure_crystallite(m) > material_Ncrystallite) & + microstructure_crystallite(m) > size(config_crystallite)) & call IO_error(150_pInt,m,ext_msg='crystallite') if(minval(microstructure_phase(1:microstructure_Nconstituents(m),m)) < 1_pInt .or. & - maxval(microstructure_phase(1:microstructure_Nconstituents(m),m)) > material_Nphase) & + maxval(microstructure_phase(1:microstructure_Nconstituents(m),m)) > size(config_phase)) & call IO_error(150_pInt,m,ext_msg='phase') if(minval(microstructure_texture(1:microstructure_Nconstituents(m),m)) < 1_pInt .or. & - maxval(microstructure_texture(1:microstructure_Nconstituents(m),m)) > material_Ntexture) & + maxval(microstructure_texture(1:microstructure_Nconstituents(m),m)) > size(config_texture)) & call IO_error(150_pInt,m,ext_msg='texture') if(microstructure_Nconstituents(m) < 1_pInt) & call IO_error(151_pInt,m) @@ -468,11 +448,11 @@ subroutine material_init() debugOut: if (iand(myDebug,debug_levelExtensive) /= 0_pInt) then write(6,'(/,a,/)') ' MATERIAL configuration' write(6,'(a32,1x,a16,1x,a6)') 'homogenization ','type ','grains' - do h = 1_pInt,material_Nhomogenization + do h = 1_pInt,size(config_homogenization) write(6,'(1x,a32,1x,a16,1x,i6)') homogenization_name(h),homogenization_type(h),homogenization_Ngrains(h) enddo write(6,'(/,a14,18x,1x,a11,1x,a12,1x,a13)') 'microstructure','crystallite','constituents','homogeneous' - do m = 1_pInt,material_Nmicrostructure + do m = 1_pInt,size(config_microstructure) write(6,'(1x,a32,1x,i11,1x,i12,1x,l13)') microstructure_name(m), & microstructure_crystallite(m), & microstructure_Nconstituents(m), & @@ -489,6 +469,7 @@ subroutine material_init() endif debugOut call material_populateGrains + call config_deallocate('material.config/microstructure') allocate(phaseAt ( homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),source=0_pInt) allocate(phasememberAt ( homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),source=0_pInt) @@ -496,9 +477,9 @@ subroutine material_init() allocate(mappingCrystallite (2,homogenization_maxNgrains, mesh_NcpElems),source=0_pInt) allocate(mappingHomogenizationConst( mesh_maxNips,mesh_NcpElems),source=1_pInt) - allocate(ConstitutivePosition (material_Nphase), source=0_pInt) - allocate(HomogenizationPosition(material_Nhomogenization),source=0_pInt) - allocate(CrystallitePosition (material_Nphase), source=0_pInt) + allocate(ConstitutivePosition (size(config_phase)), source=0_pInt) + allocate(HomogenizationPosition(size(config_homogenization)),source=0_pInt) + allocate(CrystallitePosition (size(config_phase)), source=0_pInt) ElemLoop:do e = 1_pInt,mesh_NcpElems myHomog = mesh_element(3,e) @@ -515,7 +496,7 @@ subroutine material_init() enddo ElemLoop ! hack needed to initialize field values used during constitutive and crystallite initializations - do myHomog = 1,material_Nhomogenization + do myHomog = 1,size(config_homogenization) thermalMapping (myHomog)%p => mappingHomogenizationConst damageMapping (myHomog)%p => mappingHomogenizationConst vacancyfluxMapping (myHomog)%p => mappingHomogenizationConst @@ -530,195 +511,159 @@ subroutine material_init() allocate(vacancyConcRate (myHomog)%p(1), source=0.0_pReal) allocate(hydrogenConcRate(myHomog)%p(1), source=0.0_pReal) enddo - + end subroutine material_init !-------------------------------------------------------------------------------------------------- -!> @brief parses the homogenization part in the material configuration file +!> @brief parses the homogenization part from the material configuration !-------------------------------------------------------------------------------------------------- -subroutine material_parseHomogenization(fileUnit,myPart) +subroutine material_parseHomogenization + use config, only : & + config_homogenization use IO, only: & - IO_read, & - IO_globalTagInPart, & - IO_countSections, & - IO_error, & - IO_countTagInPart, & - IO_lc, & - IO_getTag, & - IO_isBlank, & - IO_stringValue, & - IO_intValue, & - IO_floatValue, & - IO_stringPos, & - IO_EOF + IO_error use mesh, only: & mesh_element implicit none - character(len=*), intent(in) :: myPart - integer(pInt), intent(in) :: fileUnit + integer(pInt) :: h + character(len=65536) :: tag + + allocate(homogenization_type(size(config_homogenization)), source=HOMOGENIZATION_undefined_ID) + allocate(thermal_type(size(config_homogenization)), source=THERMAL_isothermal_ID) + allocate(damage_type (size(config_homogenization)), source=DAMAGE_none_ID) + allocate(vacancyflux_type(size(config_homogenization)), source=VACANCYFLUX_isoconc_ID) + allocate(porosity_type (size(config_homogenization)), source=POROSITY_none_ID) + allocate(hydrogenflux_type(size(config_homogenization)), source=HYDROGENFLUX_isoconc_ID) + allocate(homogenization_typeInstance(size(config_homogenization)), source=0_pInt) + allocate(thermal_typeInstance(size(config_homogenization)), source=0_pInt) + allocate(damage_typeInstance(size(config_homogenization)), source=0_pInt) + allocate(vacancyflux_typeInstance(size(config_homogenization)), source=0_pInt) + allocate(porosity_typeInstance(size(config_homogenization)), source=0_pInt) + allocate(hydrogenflux_typeInstance(size(config_homogenization)), source=0_pInt) + allocate(homogenization_Ngrains(size(config_homogenization)), source=0_pInt) + allocate(homogenization_Noutput(size(config_homogenization)), source=0_pInt) + allocate(homogenization_active(size(config_homogenization)), source=.false.) !!!!!!!!!!!!!!! + allocate(thermal_initialT(size(config_homogenization)), source=300.0_pReal) + allocate(damage_initialPhi(size(config_homogenization)), source=1.0_pReal) + allocate(vacancyflux_initialCv(size(config_homogenization)), source=0.0_pReal) + allocate(porosity_initialPhi(size(config_homogenization)), source=1.0_pReal) + allocate(hydrogenflux_initialCh(size(config_homogenization)), source=0.0_pReal) + + forall (h = 1_pInt:size(config_homogenization)) homogenization_active(h) = any(mesh_element(3,:) == h) - integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt) :: Nsections, section, s, p - character(len=65536) :: & - tag, line - logical :: echo + do h=1_pInt, size(config_homogenization) + homogenization_Noutput(h) = config_homogenization(h)%countKeys('(output)') - echo = IO_globalTagInPart(fileUnit,myPart,'/echo/') - Nsections = IO_countSections(fileUnit,myPart) - material_Nhomogenization = Nsections - if (Nsections < 1_pInt) call IO_error(160_pInt,ext_msg=myPart) + tag = config_homogenization(h)%getString('mech') + select case (trim(tag)) + case(HOMOGENIZATION_NONE_label) + homogenization_type(h) = HOMOGENIZATION_NONE_ID + homogenization_Ngrains(h) = 1_pInt + case(HOMOGENIZATION_ISOSTRAIN_label) + homogenization_type(h) = HOMOGENIZATION_ISOSTRAIN_ID + homogenization_Ngrains(h) = config_homogenization(h)%getInt('nconstituents') + case(HOMOGENIZATION_RGC_label) + homogenization_type(h) = HOMOGENIZATION_RGC_ID + homogenization_Ngrains(h) = config_homogenization(h)%getInt('nconstituents') + case default + call IO_error(500_pInt,ext_msg=trim(tag)) + end select + + homogenization_typeInstance(h) = count(homogenization_type==homogenization_type(h)) - allocate(homogenization_name(Nsections)); homogenization_name = '' - allocate(homogenization_type(Nsections), source=HOMOGENIZATION_undefined_ID) - allocate(thermal_type(Nsections), source=THERMAL_isothermal_ID) - allocate(damage_type (Nsections), source=DAMAGE_none_ID) - allocate(vacancyflux_type(Nsections), source=VACANCYFLUX_isoconc_ID) - allocate(porosity_type (Nsections), source=POROSITY_none_ID) - allocate(hydrogenflux_type(Nsections), source=HYDROGENFLUX_isoconc_ID) - allocate(homogenization_typeInstance(Nsections), source=0_pInt) - allocate(thermal_typeInstance(Nsections), source=0_pInt) - allocate(damage_typeInstance(Nsections), source=0_pInt) - allocate(vacancyflux_typeInstance(Nsections), source=0_pInt) - allocate(porosity_typeInstance(Nsections), source=0_pInt) - allocate(hydrogenflux_typeInstance(Nsections), source=0_pInt) - allocate(homogenization_Ngrains(Nsections), source=0_pInt) - allocate(homogenization_Noutput(Nsections), source=0_pInt) - allocate(homogenization_active(Nsections), source=.false.) !!!!!!!!!!!!!!! - allocate(thermal_initialT(Nsections), source=300.0_pReal) - allocate(damage_initialPhi(Nsections), source=1.0_pReal) - allocate(vacancyflux_initialCv(Nsections), source=0.0_pReal) - allocate(porosity_initialPhi(Nsections), source=1.0_pReal) - allocate(hydrogenflux_initialCh(Nsections), source=0.0_pReal) - - forall (s = 1_pInt:Nsections) homogenization_active(s) = any(mesh_element(3,:) == s) ! current homogenization used in model? Homogenization view, maximum operations depend on maximum number of homog schemes - homogenization_Noutput = IO_countTagInPart(fileUnit,myPart,'(output)',Nsections) - - rewind(fileUnit) - line = '' ! to have it initialized - section = 0_pInt ! - " - - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= myPart) ! wind forward to - line = IO_read(fileUnit) - enddo - if (echo) write(6,'(/,1x,a)') trim(line) ! echo part header - - do while (trim(line) /= IO_EOF) ! read through sections of material part - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif - if (echo) write(6,'(2x,a)') trim(line) ! echo back read lines - if (IO_getTag(line,'[',']') /= '') then ! next section - section = section + 1_pInt - homogenization_name(section) = IO_getTag(line,'[',']') - endif - if (section > 0_pInt) then - chunkPos = IO_stringPos(line) - tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key - select case(tag) - case ('type','mech','mechanical') - select case (IO_lc(IO_stringValue(line,chunkPos,2_pInt))) - case(HOMOGENIZATION_NONE_label) - homogenization_type(section) = HOMOGENIZATION_NONE_ID - homogenization_Ngrains(section) = 1_pInt - case(HOMOGENIZATION_ISOSTRAIN_label) - homogenization_type(section) = HOMOGENIZATION_ISOSTRAIN_ID - case(HOMOGENIZATION_RGC_label) - homogenization_type(section) = HOMOGENIZATION_RGC_ID - case default - call IO_error(500_pInt,ext_msg=trim(IO_stringValue(line,chunkPos,2_pInt))) - end select - homogenization_typeInstance(section) = & - count(homogenization_type==homogenization_type(section)) ! count instances - case ('thermal') - select case (IO_lc(IO_stringValue(line,chunkPos,2_pInt))) - case(THERMAL_isothermal_label) - thermal_type(section) = THERMAL_isothermal_ID - case(THERMAL_adiabatic_label) - thermal_type(section) = THERMAL_adiabatic_ID - case(THERMAL_conduction_label) - thermal_type(section) = THERMAL_conduction_ID - case default - call IO_error(500_pInt,ext_msg=trim(IO_stringValue(line,chunkPos,2_pInt))) - end select - - case ('damage') - select case (IO_lc(IO_stringValue(line,chunkPos,2_pInt))) - case(DAMAGE_NONE_label) - damage_type(section) = DAMAGE_none_ID - case(DAMAGE_LOCAL_label) - damage_type(section) = DAMAGE_local_ID - case(DAMAGE_NONLOCAL_label) - damage_type(section) = DAMAGE_nonlocal_ID - case default - call IO_error(500_pInt,ext_msg=trim(IO_stringValue(line,chunkPos,2_pInt))) - end select - - case ('vacancyflux') - select case (IO_lc(IO_stringValue(line,chunkPos,2_pInt))) - case(VACANCYFLUX_isoconc_label) - vacancyflux_type(section) = VACANCYFLUX_isoconc_ID - case(VACANCYFLUX_isochempot_label) - vacancyflux_type(section) = VACANCYFLUX_isochempot_ID - case(VACANCYFLUX_cahnhilliard_label) - vacancyflux_type(section) = VACANCYFLUX_cahnhilliard_ID - case default - call IO_error(500_pInt,ext_msg=trim(IO_stringValue(line,chunkPos,2_pInt))) - end select - - case ('porosity') - select case (IO_lc(IO_stringValue(line,chunkPos,2_pInt))) - case(POROSITY_NONE_label) - porosity_type(section) = POROSITY_none_ID - case(POROSITY_phasefield_label) - porosity_type(section) = POROSITY_phasefield_ID - case default - call IO_error(500_pInt,ext_msg=trim(IO_stringValue(line,chunkPos,2_pInt))) - end select - - case ('hydrogenflux') - select case (IO_lc(IO_stringValue(line,chunkPos,2_pInt))) - case(HYDROGENFLUX_isoconc_label) - hydrogenflux_type(section) = HYDROGENFLUX_isoconc_ID - case(HYDROGENFLUX_cahnhilliard_label) - hydrogenflux_type(section) = HYDROGENFLUX_cahnhilliard_ID - case default - call IO_error(500_pInt,ext_msg=trim(IO_stringValue(line,chunkPos,2_pInt))) - end select - - case ('nconstituents','ngrains') - homogenization_Ngrains(section) = IO_intValue(line,chunkPos,2_pInt) - - case ('initialtemperature','initialt') - thermal_initialT(section) = IO_floatValue(line,chunkPos,2_pInt) - - case ('initialdamage') - damage_initialPhi(section) = IO_floatValue(line,chunkPos,2_pInt) - - case ('initialvacancyconc','initialcv') - vacancyflux_initialCv(section) = IO_floatValue(line,chunkPos,2_pInt) - - case ('initialporosity') - porosity_initialPhi(section) = IO_floatValue(line,chunkPos,2_pInt) - - case ('initialhydrogenconc','initialch') - hydrogenflux_initialCh(section) = IO_floatValue(line,chunkPos,2_pInt) + if (config_homogenization(h)%keyExists('thermal')) then + thermal_initialT(h) = config_homogenization(h)%getFloat('t0',defaultVal=300.0_pReal) + tag = config_homogenization(h)%getString('thermal') + select case (trim(tag)) + case(THERMAL_isothermal_label) + thermal_type(h) = THERMAL_isothermal_ID + case(THERMAL_adiabatic_label) + thermal_type(h) = THERMAL_adiabatic_ID + case(THERMAL_conduction_label) + thermal_type(h) = THERMAL_conduction_ID + case default + call IO_error(500_pInt,ext_msg=trim(tag)) end select + endif + + if (config_homogenization(h)%keyExists('damage')) then + damage_initialPhi(h) = config_homogenization(h)%getFloat('initialdamage',defaultVal=1.0_pReal) + + tag = config_homogenization(h)%getString('damage') + select case (trim(tag)) + case(DAMAGE_NONE_label) + damage_type(h) = DAMAGE_none_ID + case(DAMAGE_LOCAL_label) + damage_type(h) = DAMAGE_local_ID + case(DAMAGE_NONLOCAL_label) + damage_type(h) = DAMAGE_nonlocal_ID + case default + call IO_error(500_pInt,ext_msg=trim(tag)) + end select + + endif + + if (config_homogenization(h)%keyExists('vacancyflux')) then + vacancyflux_initialCv(h) = config_homogenization(h)%getFloat('cv0',defaultVal=0.0_pReal) + + tag = config_homogenization(h)%getString('vacancyflux') + select case (trim(tag)) + case(VACANCYFLUX_isoconc_label) + vacancyflux_type(h) = VACANCYFLUX_isoconc_ID + case(VACANCYFLUX_isochempot_label) + vacancyflux_type(h) = VACANCYFLUX_isochempot_ID + case(VACANCYFLUX_cahnhilliard_label) + vacancyflux_type(h) = VACANCYFLUX_cahnhilliard_ID + case default + call IO_error(500_pInt,ext_msg=trim(tag)) + end select + + endif + + if (config_homogenization(h)%keyExists('porosity')) then + !ToDo? + + tag = config_homogenization(h)%getString('porosity') + select case (trim(tag)) + case(POROSITY_NONE_label) + porosity_type(h) = POROSITY_none_ID + case(POROSITY_phasefield_label) + porosity_type(h) = POROSITY_phasefield_ID + case default + call IO_error(500_pInt,ext_msg=trim(tag)) + end select + + endif + + if (config_homogenization(h)%keyExists('hydrogenflux')) then + hydrogenflux_initialCh(h) = config_homogenization(h)%getFloat('ch0',defaultVal=0.0_pReal) + + tag = config_homogenization(h)%getString('hydrogenflux') + select case (trim(tag)) + case(HYDROGENFLUX_isoconc_label) + hydrogenflux_type(h) = HYDROGENFLUX_isoconc_ID + case(HYDROGENFLUX_cahnhilliard_label) + hydrogenflux_type(h) = HYDROGENFLUX_cahnhilliard_ID + case default + call IO_error(500_pInt,ext_msg=trim(tag)) + end select + + endif + enddo - do p=1_pInt, Nsections - homogenization_typeInstance(p) = count(homogenization_type(1:p) == homogenization_type(p)) - thermal_typeInstance(p) = count(thermal_type (1:p) == thermal_type (p)) - damage_typeInstance(p) = count(damage_type (1:p) == damage_type (p)) - vacancyflux_typeInstance(p) = count(vacancyflux_type (1:p) == vacancyflux_type (p)) - porosity_typeInstance(p) = count(porosity_type (1:p) == porosity_type (p)) - hydrogenflux_typeInstance(p) = count(hydrogenflux_type (1:p) == hydrogenflux_type (p)) + do h=1_pInt, size(config_homogenization) + homogenization_typeInstance(h) = count(homogenization_type(1:h) == homogenization_type(h)) + thermal_typeInstance(h) = count(thermal_type (1:h) == thermal_type (h)) + damage_typeInstance(h) = count(damage_type (1:h) == damage_type (h)) + vacancyflux_typeInstance(h) = count(vacancyflux_type (1:h) == vacancyflux_type (h)) + porosity_typeInstance(h) = count(porosity_type (1:h) == porosity_type (h)) + hydrogenflux_typeInstance(h) = count(hydrogenflux_type (1:h) == hydrogenflux_type (h)) enddo homogenization_maxNgrains = maxval(homogenization_Ngrains,homogenization_active) @@ -729,159 +674,93 @@ end subroutine material_parseHomogenization !-------------------------------------------------------------------------------------------------- !> @brief parses the microstructure part in the material configuration file !-------------------------------------------------------------------------------------------------- -subroutine material_parseMicrostructure(fileUnit,myPart) +subroutine material_parseMicrostructure use prec, only: & dNeq - use IO + use IO, only: & + IO_floatValue, & + IO_intValue, & + IO_stringValue, & + IO_stringPos, & + IO_error + use config, only: & + config_microstructure, & + microstructure_name use mesh, only: & mesh_element, & mesh_NcpElems implicit none - character(len=*), intent(in) :: myPart - integer(pInt), intent(in) :: fileUnit - + character(len=65536), dimension(:), allocatable :: & + str integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt) :: Nsections, section, constituent, e, i + integer(pInt) :: e, m, c, i character(len=65536) :: & - tag, line - logical :: echo + tag - echo = IO_globalTagInPart(fileUnit,myPart,'/echo/') + allocate(microstructure_crystallite(size(config_microstructure)), source=0_pInt) + allocate(microstructure_Nconstituents(size(config_microstructure)), source=0_pInt) + allocate(microstructure_active(size(config_microstructure)), source=.false.) + allocate(microstructure_elemhomo(size(config_microstructure)), source=.false.) - Nsections = IO_countSections(fileUnit,myPart) - material_Nmicrostructure = Nsections - if (Nsections < 1_pInt) call IO_error(160_pInt,ext_msg=myPart) - - allocate(microstructure_name(Nsections)); microstructure_name = '' - allocate(microstructure_crystallite(Nsections), source=0_pInt) - allocate(microstructure_Nconstituents(Nsections), source=0_pInt) - allocate(microstructure_active(Nsections), source=.false.) - allocate(microstructure_elemhomo(Nsections), source=.false.) - - if(any(mesh_element(4,1:mesh_NcpElems) > Nsections)) & + if(any(mesh_element(4,1:mesh_NcpElems) > size(config_microstructure))) & call IO_error(155_pInt,ext_msg='More microstructures in geometry than sections in material.config') forall (e = 1_pInt:mesh_NcpElems) microstructure_active(mesh_element(4,e)) = .true. ! current microstructure used in model? Elementwise view, maximum N operations for N elements - microstructure_Nconstituents = IO_countTagInPart(fileUnit,myPart,'(constituent)',Nsections) + do m=1_pInt, size(config_microstructure) + microstructure_Nconstituents(m) = config_microstructure(m)%countKeys('(constituent)') + microstructure_crystallite(m) = config_microstructure(m)%getInt('crystallite') + microstructure_elemhomo(m) = config_microstructure(m)%keyExists('/elementhomogeneous/') + enddo + microstructure_maxNconstituents = maxval(microstructure_Nconstituents) - microstructure_elemhomo = IO_spotTagInPart(fileUnit,myPart,'/elementhomogeneous/',Nsections) + allocate(microstructure_phase (microstructure_maxNconstituents,size(config_microstructure)),source=0_pInt) + allocate(microstructure_texture (microstructure_maxNconstituents,size(config_microstructure)),source=0_pInt) + allocate(microstructure_fraction(microstructure_maxNconstituents,size(config_microstructure)),source=0.0_pReal) - allocate(microstructure_phase (microstructure_maxNconstituents,Nsections),source=0_pInt) - allocate(microstructure_texture (microstructure_maxNconstituents,Nsections),source=0_pInt) - allocate(microstructure_fraction(microstructure_maxNconstituents,Nsections),source=0.0_pReal) + do m=1_pInt, size(config_microstructure) + str = config_microstructure(m)%getStrings('(constituent)',raw=.true.) + do c = 1_pInt, size(str) + chunkPos = IO_stringPos(str(c)) - rewind(fileUnit) - line = '' ! to have it initialized - section = 0_pInt ! - " - - constituent = 0_pInt ! - " - + do i = 1_pInt,5_pInt,2_pInt + tag = IO_stringValue(str(c),chunkPos,i) - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= myPart) ! wind forward to - line = IO_read(fileUnit) - enddo - if (echo) write(6,'(/,1x,a)') trim(line) ! echo part header - - do while (trim(line) /= IO_EOF) ! read through sections of material part - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif - if (echo) write(6,'(2x,a)') trim(line) ! echo back read lines - if (IO_getTag(line,'[',']') /= '') then ! next section - section = section + 1_pInt - constituent = 0_pInt - microstructure_name(section) = IO_getTag(line,'[',']') - endif - if (section > 0_pInt) then - chunkPos = IO_stringPos(line) - tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key - select case(tag) - case ('crystallite') - microstructure_crystallite(section) = IO_intValue(line,chunkPos,2_pInt) - case ('(constituent)') - constituent = constituent + 1_pInt - do i = 2_pInt,6_pInt,2_pInt - tag = IO_lc(IO_stringValue(line,chunkPos,i)) - select case (tag) - case('phase') - microstructure_phase(constituent,section) = IO_intValue(line,chunkPos,i+1_pInt) - case('texture') - microstructure_texture(constituent,section) = IO_intValue(line,chunkPos,i+1_pInt) - case('fraction') - microstructure_fraction(constituent,section) = IO_floatValue(line,chunkPos,i+1_pInt) - end select - enddo - end select - endif + select case (tag) + case('phase') + microstructure_phase(c,m) = IO_intValue(str(c),chunkPos,i+1_pInt) + case('texture') + microstructure_texture(c,m) = IO_intValue(str(c),chunkPos,i+1_pInt) + case('fraction') + microstructure_fraction(c,m) = IO_floatValue(str(c),chunkPos,i+1_pInt) + end select + + enddo + enddo enddo - !sanity check -do section = 1_pInt, Nsections - if (dNeq(sum(microstructure_fraction(:,section)),1.0_pReal)) & - call IO_error(153_pInt,ext_msg=microstructure_name(section)) -enddo - + do m = 1_pInt, size(config_microstructure) + if (dNeq(sum(microstructure_fraction(:,m)),1.0_pReal)) & + call IO_error(153_pInt,ext_msg=microstructure_name(m)) + enddo + end subroutine material_parseMicrostructure !-------------------------------------------------------------------------------------------------- !> @brief parses the crystallite part in the material configuration file !-------------------------------------------------------------------------------------------------- -subroutine material_parseCrystallite(fileUnit,myPart) - use IO, only: & - IO_read, & - IO_countSections, & - IO_error, & - IO_countTagInPart, & - IO_globalTagInPart, & - IO_getTag, & - IO_lc, & - IO_isBlank, & - IO_EOF +subroutine material_parseCrystallite + use config, only: & + config_crystallite implicit none - character(len=*), intent(in) :: myPart - integer(pInt), intent(in) :: fileUnit + integer(pInt) :: c - integer(pInt) :: Nsections, & - section - character(len=65536) :: line - logical :: echo - - echo = IO_globalTagInPart(fileUnit,myPart,'/echo/') - - Nsections = IO_countSections(fileUnit,myPart) - material_Ncrystallite = Nsections - if (Nsections < 1_pInt) call IO_error(160_pInt,ext_msg=myPart) - - allocate(crystallite_name(Nsections)); crystallite_name = '' - allocate(crystallite_Noutput(Nsections), source=0_pInt) - - crystallite_Noutput = IO_countTagInPart(fileUnit,myPart,'(output)',Nsections) - - rewind(fileUnit) - line = '' ! to have it initialized - section = 0_pInt ! - " - - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= myPart) ! wind forward to - line = IO_read(fileUnit) - enddo - if (echo) write(6,'(/,1x,a)') trim(line) ! echo part header - - do while (trim(line) /= IO_EOF) ! read through sections of material part - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif - if (echo) write(6,'(2x,a)') trim(line) ! echo back read lines - if (IO_getTag(line,'[',']') /= '') then ! next section - section = section + 1_pInt - crystallite_name(section) = IO_getTag(line,'[',']') - endif + allocate(crystallite_Noutput(size(config_crystallite)),source=0_pInt) + do c=1_pInt, size(config_crystallite) + crystallite_Noutput(c) = config_crystallite(c)%countKeys('(output)') enddo end subroutine material_parseCrystallite @@ -890,163 +769,139 @@ end subroutine material_parseCrystallite !-------------------------------------------------------------------------------------------------- !> @brief parses the phase part in the material configuration file !-------------------------------------------------------------------------------------------------- -subroutine material_parsePhase(fileUnit,myPart) +subroutine material_parsePhase use IO, only: & - IO_read, & - IO_globalTagInPart, & - IO_countSections, & IO_error, & - IO_countTagInPart, & IO_getTag, & - IO_spotTagInPart, & - IO_lc, & - IO_isBlank, & - IO_stringValue, & - IO_stringPos, & - IO_EOF + IO_stringValue + use config, only: & + config_phase implicit none - character(len=*), intent(in) :: myPart - integer(pInt), intent(in) :: fileUnit + integer(pInt) :: sourceCtr, kinematicsCtr, stiffDegradationCtr, p + character(len=65536), dimension(:), allocatable :: str - integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt) :: Nsections, section, sourceCtr, kinematicsCtr, stiffDegradationCtr, p - character(len=65536) :: & - tag,line - logical :: echo + allocate(phase_elasticity(size(config_phase)),source=ELASTICITY_undefined_ID) + allocate(phase_plasticity(size(config_phase)),source=PLASTICITY_undefined_ID) + allocate(phase_Nsources(size(config_phase)), source=0_pInt) + allocate(phase_Nkinematics(size(config_phase)), source=0_pInt) + allocate(phase_NstiffnessDegradations(size(config_phase)),source=0_pInt) + allocate(phase_Noutput(size(config_phase)), source=0_pInt) + allocate(phase_localPlasticity(size(config_phase)), source=.false.) - echo = IO_globalTagInPart(fileUnit,myPart,'/echo/') + do p=1_pInt, size(config_phase) + phase_Noutput(p) = config_phase(p)%countKeys('(output)') + phase_Nsources(p) = config_phase(p)%countKeys('(source)') + phase_Nkinematics(p) = config_phase(p)%countKeys('(kinematics)') + phase_NstiffnessDegradations(p) = config_phase(p)%countKeys('(stiffness_degradation)') + phase_localPlasticity(p) = .not. config_phase(p)%KeyExists('/nonlocal/') - Nsections = IO_countSections(fileUnit,myPart) - material_Nphase = Nsections - if (Nsections < 1_pInt) call IO_error(160_pInt,ext_msg=myPart) + select case (config_phase(p)%getString('elasticity')) + case (ELASTICITY_HOOKE_label) + phase_elasticity(p) = ELASTICITY_HOOKE_ID + case default + call IO_error(200_pInt,ext_msg=trim(config_phase(p)%getString('elasticity'))) + end select - allocate(phase_name(Nsections)); phase_name = '' - allocate(phase_elasticity(Nsections), source=ELASTICITY_undefined_ID) - allocate(phase_elasticityInstance(Nsections), source=0_pInt) - allocate(phase_plasticity(Nsections) , source=PLASTICITY_undefined_ID) - allocate(phase_plasticityInstance(Nsections), source=0_pInt) - allocate(phase_Nsources(Nsections), source=0_pInt) - allocate(phase_Nkinematics(Nsections), source=0_pInt) - allocate(phase_NstiffnessDegradations(Nsections),source=0_pInt) - allocate(phase_Noutput(Nsections), source=0_pInt) - allocate(phase_localPlasticity(Nsections), source=.false.) + select case (config_phase(p)%getString('plasticity')) + case (PLASTICITY_NONE_label) + phase_plasticity(p) = PLASTICITY_NONE_ID + case (PLASTICITY_ISOTROPIC_label) + phase_plasticity(p) = PLASTICITY_ISOTROPIC_ID + case (PLASTICITY_PHENOPOWERLAW_label) + phase_plasticity(p) = PLASTICITY_PHENOPOWERLAW_ID + case (PLASTICITY_KINEHARDENING_label) + phase_plasticity(p) = PLASTICITY_KINEHARDENING_ID + case (PLASTICITY_DISLOTWIN_label) + phase_plasticity(p) = PLASTICITY_DISLOTWIN_ID + case (PLASTICITY_DISLOUCLA_label) + phase_plasticity(p) = PLASTICITY_DISLOUCLA_ID + case (PLASTICITY_NONLOCAL_label) + phase_plasticity(p) = PLASTICITY_NONLOCAL_ID + case default + call IO_error(201_pInt,ext_msg=trim(config_phase(p)%getString('plasticity'))) + end select - phase_Noutput = IO_countTagInPart(fileUnit,myPart,'(output)',Nsections) - phase_Nsources = IO_countTagInPart(fileUnit,myPart,'(source)',Nsections) - phase_Nkinematics = IO_countTagInPart(fileUnit,myPart,'(kinematics)',Nsections) - phase_NstiffnessDegradations = IO_countTagInPart(fileUnit,myPart,'(stiffness_degradation)',Nsections) - phase_localPlasticity = .not. IO_spotTagInPart(fileUnit,myPart,'/nonlocal/',Nsections) + enddo - allocate(phase_source(maxval(phase_Nsources),Nsections), source=SOURCE_undefined_ID) - allocate(phase_kinematics(maxval(phase_Nkinematics),Nsections), source=KINEMATICS_undefined_ID) - allocate(phase_stiffnessDegradation(maxval(phase_NstiffnessDegradations),Nsections), & + allocate(phase_source(maxval(phase_Nsources),size(config_phase)), source=SOURCE_undefined_ID) + allocate(phase_kinematics(maxval(phase_Nkinematics),size(config_phase)), source=KINEMATICS_undefined_ID) + allocate(phase_stiffnessDegradation(maxval(phase_NstiffnessDegradations),size(config_phase)), & source=STIFFNESS_DEGRADATION_undefined_ID) - - rewind(fileUnit) - line = '' ! to have it initialized - section = 0_pInt ! - " - - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= myPart) ! wind forward to - line = IO_read(fileUnit) - enddo - if (echo) write(6,'(/,1x,a)') trim(line) ! echo part header - - do while (trim(line) /= IO_EOF) ! read through sections of material part - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif - if (echo) write(6,'(2x,a)') trim(line) ! echo back read lines - if (IO_getTag(line,'[',']') /= '') then ! next section - section = section + 1_pInt - sourceCtr = 0_pInt - kinematicsCtr = 0_pInt - stiffDegradationCtr = 0_pInt - phase_name(section) = IO_getTag(line,'[',']') - endif - if (section > 0_pInt) then - chunkPos = IO_stringPos(line) - tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key - select case(tag) - case ('elasticity') - select case (IO_lc(IO_stringValue(line,chunkPos,2_pInt))) - case (ELASTICITY_HOOKE_label) - phase_elasticity(section) = ELASTICITY_HOOKE_ID - case default - call IO_error(200_pInt,ext_msg=trim(IO_stringValue(line,chunkPos,2_pInt))) - end select - case ('plasticity') - select case (IO_lc(IO_stringValue(line,chunkPos,2_pInt))) - case (PLASTICITY_NONE_label) - phase_plasticity(section) = PLASTICITY_NONE_ID - case (PLASTICITY_ISOTROPIC_label) - phase_plasticity(section) = PLASTICITY_ISOTROPIC_ID - case (PLASTICITY_PHENOPOWERLAW_label) - phase_plasticity(section) = PLASTICITY_PHENOPOWERLAW_ID - case (PLASTICITY_KINEHARDENING_label) - phase_plasticity(section) = PLASTICITY_KINEHARDENING_ID - case (PLASTICITY_DISLOTWIN_label) - phase_plasticity(section) = PLASTICITY_DISLOTWIN_ID - case (PLASTICITY_DISLOUCLA_label) - phase_plasticity(section) = PLASTICITY_DISLOUCLA_ID - case (PLASTICITY_NONLOCAL_label) - phase_plasticity(section) = PLASTICITY_NONLOCAL_ID - case default - call IO_error(201_pInt,ext_msg=trim(IO_stringValue(line,chunkPos,2_pInt))) - end select - case ('(source)') - sourceCtr = sourceCtr + 1_pInt - select case (IO_lc(IO_stringValue(line,chunkPos,2_pInt))) - case (SOURCE_thermal_dissipation_label) - phase_source(sourceCtr,section) = SOURCE_thermal_dissipation_ID - case (SOURCE_thermal_externalheat_label) - phase_source(sourceCtr,section) = SOURCE_thermal_externalheat_ID - case (SOURCE_damage_isoBrittle_label) - phase_source(sourceCtr,section) = SOURCE_damage_isoBrittle_ID - case (SOURCE_damage_isoDuctile_label) - phase_source(sourceCtr,section) = SOURCE_damage_isoDuctile_ID - case (SOURCE_damage_anisoBrittle_label) - phase_source(sourceCtr,section) = SOURCE_damage_anisoBrittle_ID - case (SOURCE_damage_anisoDuctile_label) - phase_source(sourceCtr,section) = SOURCE_damage_anisoDuctile_ID - case (SOURCE_vacancy_phenoplasticity_label) - phase_source(sourceCtr,section) = SOURCE_vacancy_phenoplasticity_ID - case (SOURCE_vacancy_irradiation_label) - phase_source(sourceCtr,section) = SOURCE_vacancy_irradiation_ID - case (SOURCE_vacancy_thermalfluc_label) - phase_source(sourceCtr,section) = SOURCE_vacancy_thermalfluc_ID - end select - case ('(kinematics)') - kinematicsCtr = kinematicsCtr + 1_pInt - select case (IO_lc(IO_stringValue(line,chunkPos,2_pInt))) - case (KINEMATICS_cleavage_opening_label) - phase_kinematics(kinematicsCtr,section) = KINEMATICS_cleavage_opening_ID - case (KINEMATICS_slipplane_opening_label) - phase_kinematics(kinematicsCtr,section) = KINEMATICS_slipplane_opening_ID - case (KINEMATICS_thermal_expansion_label) - phase_kinematics(kinematicsCtr,section) = KINEMATICS_thermal_expansion_ID - case (KINEMATICS_vacancy_strain_label) - phase_kinematics(kinematicsCtr,section) = KINEMATICS_vacancy_strain_ID - case (KINEMATICS_hydrogen_strain_label) - phase_kinematics(kinematicsCtr,section) = KINEMATICS_hydrogen_strain_ID - end select - case ('(stiffness_degradation)') - stiffDegradationCtr = stiffDegradationCtr + 1_pInt - select case (IO_lc(IO_stringValue(line,chunkPos,2_pInt))) - case (STIFFNESS_DEGRADATION_damage_label) - phase_stiffnessDegradation(stiffDegradationCtr,section) = STIFFNESS_DEGRADATION_damage_ID - case (STIFFNESS_DEGRADATION_porosity_label) - phase_stiffnessDegradation(stiffDegradationCtr,section) = STIFFNESS_DEGRADATION_porosity_ID - end select - + do p=1_pInt, size(config_phase) +#if defined(__GFORTRAN__) + str = ['GfortranBug86277'] + str = config_phase(p)%getStrings('(source)',defaultVal=str) + if (str(1) == 'GfortranBug86277') str = [character(len=65536)::] +#else + str = config_phase(p)%getStrings('(source)',defaultVal=[character(len=65536)::]) +#endif + do sourceCtr = 1_pInt, size(str) + select case (trim(str(sourceCtr))) + case (SOURCE_thermal_dissipation_label) + phase_source(sourceCtr,p) = SOURCE_thermal_dissipation_ID + case (SOURCE_thermal_externalheat_label) + phase_source(sourceCtr,p) = SOURCE_thermal_externalheat_ID + case (SOURCE_damage_isoBrittle_label) + phase_source(sourceCtr,p) = SOURCE_damage_isoBrittle_ID + case (SOURCE_damage_isoDuctile_label) + phase_source(sourceCtr,p) = SOURCE_damage_isoDuctile_ID + case (SOURCE_damage_anisoBrittle_label) + phase_source(sourceCtr,p) = SOURCE_damage_anisoBrittle_ID + case (SOURCE_damage_anisoDuctile_label) + phase_source(sourceCtr,p) = SOURCE_damage_anisoDuctile_ID + case (SOURCE_vacancy_phenoplasticity_label) + phase_source(sourceCtr,p) = SOURCE_vacancy_phenoplasticity_ID + case (SOURCE_vacancy_irradiation_label) + phase_source(sourceCtr,p) = SOURCE_vacancy_irradiation_ID + case (SOURCE_vacancy_thermalfluc_label) + phase_source(sourceCtr,p) = SOURCE_vacancy_thermalfluc_ID end select - endif + enddo + +#if defined(__GFORTRAN__) + str = ['GfortranBug86277'] + str = config_phase(p)%getStrings('(kinematics)',defaultVal=str) + if (str(1) == 'GfortranBug86277') str = [character(len=65536)::] +#else + str = config_phase(p)%getStrings('(kinematics)',defaultVal=[character(len=65536)::]) +#endif + do kinematicsCtr = 1_pInt, size(str) + select case (trim(str(kinematicsCtr))) + case (KINEMATICS_cleavage_opening_label) + phase_kinematics(kinematicsCtr,p) = KINEMATICS_cleavage_opening_ID + case (KINEMATICS_slipplane_opening_label) + phase_kinematics(kinematicsCtr,p) = KINEMATICS_slipplane_opening_ID + case (KINEMATICS_thermal_expansion_label) + phase_kinematics(kinematicsCtr,p) = KINEMATICS_thermal_expansion_ID + case (KINEMATICS_vacancy_strain_label) + phase_kinematics(kinematicsCtr,p) = KINEMATICS_vacancy_strain_ID + case (KINEMATICS_hydrogen_strain_label) + phase_kinematics(kinematicsCtr,p) = KINEMATICS_hydrogen_strain_ID + end select + enddo +#if defined(__GFORTRAN__) + str = ['GfortranBug86277'] + str = config_phase(p)%getStrings('(stiffness_degradation)',defaultVal=str) + if (str(1) == 'GfortranBug86277') str = [character(len=65536)::] +#else + str = config_phase(p)%getStrings('(stiffness_degradation)',defaultVal=[character(len=65536)::]) +#endif + do stiffDegradationCtr = 1_pInt, size(str) + select case (trim(str(stiffDegradationCtr))) + case (STIFFNESS_DEGRADATION_damage_label) + phase_stiffnessDegradation(stiffDegradationCtr,p) = STIFFNESS_DEGRADATION_damage_ID + case (STIFFNESS_DEGRADATION_porosity_label) + phase_stiffnessDegradation(stiffDegradationCtr,p) = STIFFNESS_DEGRADATION_porosity_ID + end select + enddo enddo - do p=1_pInt, Nsections + allocate(phase_plasticityInstance(size(config_phase)), source=0_pInt) + allocate(phase_elasticityInstance(size(config_phase)), source=0_pInt) + + do p=1_pInt, size(config_phase) phase_elasticityInstance(p) = count(phase_elasticity(1:p) == phase_elasticity(p)) phase_plasticityInstance(p) = count(phase_plasticity(1:p) == phase_plasticity(p)) enddo @@ -1056,184 +911,156 @@ end subroutine material_parsePhase !-------------------------------------------------------------------------------------------------- !> @brief parses the texture part in the material configuration file !-------------------------------------------------------------------------------------------------- -subroutine material_parseTexture(fileUnit,myPart) +subroutine material_parseTexture use prec, only: & dNeq use IO, only: & - IO_read, & - IO_globalTagInPart, & - IO_countSections, & IO_error, & - IO_countTagInPart, & - IO_getTag, & - IO_spotTagInPart, & - IO_lc, & - IO_isBlank, & - IO_floatValue, & - IO_stringValue, & IO_stringPos, & - IO_EOF + IO_floatValue, & + IO_stringValue + use config, only: & + config_texture, & + config_deallocate use math, only: & inRad, & math_sampleRandomOri, & math_I3, & - math_det33, & - math_inv33 + math_det33 implicit none - character(len=*), intent(in) :: myPart - integer(pInt), intent(in) :: fileUnit - - - integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt) :: Nsections, section, gauss, fiber, j + integer(pInt) :: section, gauss, fiber, j, t, i + character(len=65536), dimension(:), allocatable :: strings ! Values for given key in material config + integer(pInt), dimension(:), allocatable :: chunkPos character(len=65536) :: tag - character(len=65536) :: line - logical :: echo - echo = IO_globalTagInPart(fileUnit,myPart,'/echo/') + allocate(texture_ODFfile(size(config_texture))); texture_ODFfile='' + allocate(texture_symmetry(size(config_texture)), source=1_pInt) + allocate(texture_Ngauss(size(config_texture)), source=0_pInt) + allocate(texture_Nfiber(size(config_texture)), source=0_pInt) - Nsections = IO_countSections(fileUnit,myPart) - material_Ntexture = Nsections - if (Nsections < 1_pInt) call IO_error(160_pInt,ext_msg=myPart) + do t=1_pInt, size(config_texture) + texture_Ngauss(t) = config_texture(t)%countKeys('(gauss)') & + + config_texture(t)%countKeys('(random)') + texture_Nfiber(t) = config_texture(t)%countKeys('(fiber)') + enddo - allocate(texture_name(Nsections)); texture_name='' - allocate(texture_ODFfile(Nsections)); texture_ODFfile='' - allocate(texture_symmetry(Nsections), source=1_pInt) - allocate(texture_Ngauss(Nsections), source=0_pInt) - allocate(texture_Nfiber(Nsections), source=0_pInt) - - texture_Ngauss = IO_countTagInPart(fileUnit,myPart,'(gauss)', Nsections) + & - IO_countTagInPart(fileUnit,myPart,'(random)',Nsections) - texture_Nfiber = IO_countTagInPart(fileUnit,myPart,'(fiber)', Nsections) texture_maxNgauss = maxval(texture_Ngauss) texture_maxNfiber = maxval(texture_Nfiber) - allocate(texture_Gauss (5,texture_maxNgauss,Nsections), source=0.0_pReal) - allocate(texture_Fiber (6,texture_maxNfiber,Nsections), source=0.0_pReal) - allocate(texture_transformation(3,3,Nsections), source=0.0_pReal) - texture_transformation = spread(math_I3,3,Nsections) + allocate(texture_Gauss (5,texture_maxNgauss,size(config_texture)), source=0.0_pReal) + allocate(texture_Fiber (6,texture_maxNfiber,size(config_texture)), source=0.0_pReal) + allocate(texture_transformation(3,3,size(config_texture)), source=0.0_pReal) + texture_transformation = spread(math_I3,3,size(config_texture)) - rewind(fileUnit) - line = '' ! to have in initialized - section = 0_pInt ! - " - - gauss = 0_pInt ! - " - - fiber = 0_pInt ! - " - - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= myPart) ! wind forward to - line = IO_read(fileUnit) - enddo - if (echo) write(6,'(/,1x,a)') trim(line) ! echo part header - - do while (trim(line) /= IO_EOF) - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part - line = IO_read(fileUnit, .true.) ! reset IO_read - exit + do t=1_pInt, size(config_texture) + section = t + gauss = 0_pInt + fiber = 0_pInt + + if (config_texture(t)%keyExists('axes')) then + strings = config_texture(t)%getStrings('axes') + do j = 1_pInt, 3_pInt ! look for "x", "y", and "z" entries + select case (strings(j)) + case('x', '+x') + texture_transformation(j,1:3,t) = [ 1.0_pReal, 0.0_pReal, 0.0_pReal] ! original axis is now +x-axis + case('-x') + texture_transformation(j,1:3,t) = [-1.0_pReal, 0.0_pReal, 0.0_pReal] ! original axis is now -x-axis + case('y', '+y') + texture_transformation(j,1:3,t) = [ 0.0_pReal, 1.0_pReal, 0.0_pReal] ! original axis is now +y-axis + case('-y') + texture_transformation(j,1:3,t) = [ 0.0_pReal,-1.0_pReal, 0.0_pReal] ! original axis is now -y-axis + case('z', '+z') + texture_transformation(j,1:3,t) = [ 0.0_pReal, 0.0_pReal, 1.0_pReal] ! original axis is now +z-axis + case('-z') + texture_transformation(j,1:3,t) = [ 0.0_pReal, 0.0_pReal,-1.0_pReal] ! original axis is now -z-axis + case default + call IO_error(157_pInt,t) + end select + enddo + if(dNeq(math_det33(texture_transformation(1:3,1:3,t)),1.0_pReal)) call IO_error(157_pInt,t) endif - if (echo) write(6,'(2x,a)') trim(line) ! echo back read lines - if (IO_getTag(line,'[',']') /= '') then ! next section - section = section + 1_pInt - gauss = 0_pInt - fiber = 0_pInt - texture_name(section) = IO_getTag(line,'[',']') + + tag='' + texture_ODFfile(t) = config_texture(t)%getString('hybridia',defaultVal=tag) + + if (config_texture(t)%keyExists('symmetry')) then + select case (config_texture(t)%getString('symmetry')) + case('orthotropic') + texture_symmetry(t) = 4_pInt + case('monoclinic') + texture_symmetry(t) = 2_pInt + case default + texture_symmetry(t) = 1_pInt + end select endif - if (section > 0_pInt) then - chunkPos = IO_stringPos(line) - tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key - textureType: select case(tag) - case ('axes', 'rotation') textureType - do j = 1_pInt, 3_pInt ! look for "x", "y", and "z" entries - tag = IO_lc(IO_stringValue(line,chunkPos,j+1_pInt)) - select case (tag) - case('x', '+x') - texture_transformation(j,1:3,section) = [ 1.0_pReal, 0.0_pReal, 0.0_pReal] ! original axis is now +x-axis - case('-x') - texture_transformation(j,1:3,section) = [-1.0_pReal, 0.0_pReal, 0.0_pReal] ! original axis is now -x-axis - case('y', '+y') - texture_transformation(j,1:3,section) = [ 0.0_pReal, 1.0_pReal, 0.0_pReal] ! original axis is now +y-axis - case('-y') - texture_transformation(j,1:3,section) = [ 0.0_pReal,-1.0_pReal, 0.0_pReal] ! original axis is now -y-axis - case('z', '+z') - texture_transformation(j,1:3,section) = [ 0.0_pReal, 0.0_pReal, 1.0_pReal] ! original axis is now +z-axis - case('-z') - texture_transformation(j,1:3,section) = [ 0.0_pReal, 0.0_pReal,-1.0_pReal] ! original axis is now -z-axis - case default - call IO_error(157_pInt,section) - end select - enddo - - if(dNeq(math_det33(texture_transformation(1:3,1:3,section)),1.0_pReal)) & - call IO_error(157_pInt,section) - - case ('hybridia') textureType - texture_ODFfile(section) = IO_stringValue(line,chunkPos,2_pInt) - - case ('symmetry') textureType - tag = IO_lc(IO_stringValue(line,chunkPos,2_pInt)) - select case (tag) - case('orthotropic') - texture_symmetry(section) = 4_pInt - case('monoclinic') - texture_symmetry(section) = 2_pInt - case default - texture_symmetry(section) = 1_pInt + if (config_texture(t)%keyExists('(random)')) then + strings = config_texture(t)%getStrings('(random)',raw=.true.) + do i = 1_pInt, size(strings) + gauss = gauss + 1_pInt + texture_Gauss(1:3,gauss,t) = math_sampleRandomOri() + chunkPos = IO_stringPos(strings(i)) + do j = 1_pInt,3_pInt,2_pInt + select case (IO_stringValue(strings(i),chunkPos,j)) + case('scatter') + texture_Gauss(4,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad + case('fraction') + texture_Gauss(5,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt) end select - - case ('(random)') textureType - gauss = gauss + 1_pInt - texture_Gauss(1:3,gauss,section) = math_sampleRandomOri() - do j = 2_pInt,4_pInt,2_pInt - tag = IO_lc(IO_stringValue(line,chunkPos,j)) - select case (tag) - case('scatter') - texture_Gauss(4,gauss,section) = IO_floatValue(line,chunkPos,j+1_pInt)*inRad - case('fraction') - texture_Gauss(5,gauss,section) = IO_floatValue(line,chunkPos,j+1_pInt) - end select - enddo - - case ('(gauss)') textureType - gauss = gauss + 1_pInt - do j = 2_pInt,10_pInt,2_pInt - tag = IO_lc(IO_stringValue(line,chunkPos,j)) - select case (tag) - case('phi1') - texture_Gauss(1,gauss,section) = IO_floatValue(line,chunkPos,j+1_pInt)*inRad - case('phi') - texture_Gauss(2,gauss,section) = IO_floatValue(line,chunkPos,j+1_pInt)*inRad - case('phi2') - texture_Gauss(3,gauss,section) = IO_floatValue(line,chunkPos,j+1_pInt)*inRad - case('scatter') - texture_Gauss(4,gauss,section) = IO_floatValue(line,chunkPos,j+1_pInt)*inRad - case('fraction') - texture_Gauss(5,gauss,section) = IO_floatValue(line,chunkPos,j+1_pInt) - end select - enddo - - case ('(fiber)') textureType - fiber = fiber + 1_pInt - do j = 2_pInt,12_pInt,2_pInt - tag = IO_lc(IO_stringValue(line,chunkPos,j)) - select case (tag) - case('alpha1') - texture_Fiber(1,fiber,section) = IO_floatValue(line,chunkPos,j+1_pInt)*inRad - case('alpha2') - texture_Fiber(2,fiber,section) = IO_floatValue(line,chunkPos,j+1_pInt)*inRad - case('beta1') - texture_Fiber(3,fiber,section) = IO_floatValue(line,chunkPos,j+1_pInt)*inRad - case('beta2') - texture_Fiber(4,fiber,section) = IO_floatValue(line,chunkPos,j+1_pInt)*inRad - case('scatter') - texture_Fiber(5,fiber,section) = IO_floatValue(line,chunkPos,j+1_pInt)*inRad - case('fraction') - texture_Fiber(6,fiber,section) = IO_floatValue(line,chunkPos,j+1_pInt) - end select - enddo - - end select textureType + enddo + enddo endif - enddo + + + if (config_texture(t)%keyExists('(gauss)')) then + gauss = gauss + 1_pInt + strings = config_texture(t)%getStrings('(gauss)',raw= .true.) + do i = 1_pInt , size(strings) + chunkPos = IO_stringPos(strings(i)) + do j = 1_pInt,9_pInt,2_pInt + select case (IO_stringValue(strings(i),chunkPos,j)) + case('phi1') + texture_Gauss(1,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad + case('phi') + texture_Gauss(2,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad + case('phi2') + texture_Gauss(3,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad + case('scatter') + texture_Gauss(4,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad + case('fraction') + texture_Gauss(5,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt) + end select + enddo + enddo + endif + + + if (config_texture(t)%keyExists('(fiber)')) then + fiber = fiber + 1_pInt + strings = config_texture(t)%getStrings('(fiber)',raw= .true.) + do i = 1_pInt, size(strings) + chunkPos = IO_stringPos(strings(i)) + do j = 1_pInt,11_pInt,2_pInt + select case (IO_stringValue(strings(i),chunkPos,j)) + case('alpha1') + texture_Fiber(1,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad + case('alpha2') + texture_Fiber(2,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad + case('beta1') + texture_Fiber(3,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad + case('beta2') + texture_Fiber(4,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad + case('scatter') + texture_Fiber(5,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad + case('fraction') + texture_Fiber(6,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt) + end select + enddo + enddo + endif + enddo + + call config_deallocate('material.config/texture') end subroutine material_parseTexture @@ -1262,6 +1089,11 @@ subroutine material_populateGrains mesh_ipVolume, & FE_Nips, & FE_geomtype + use config, only: & + config_homogenization, & + config_microstructure, & + homogenization_name, & + microstructure_name use IO, only: & IO_error, & IO_hybridIA @@ -1298,8 +1130,8 @@ subroutine material_populateGrains allocate(material_texture(homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems), source=0_pInt) allocate(material_EulerAngles(3,homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),source=0.0_pReal) - allocate(Ngrains(material_Nhomogenization,material_Nmicrostructure), source=0_pInt) - allocate(Nelems(material_Nhomogenization,material_Nmicrostructure), source=0_pInt) + allocate(Ngrains(size(config_homogenization),size(config_microstructure)), source=0_pInt) + allocate(Nelems (size(config_homogenization),size(config_microstructure)), source=0_pInt) ! populating homogenization schemes in each !-------------------------------------------------------------------------------------------------- @@ -1314,9 +1146,9 @@ subroutine material_populateGrains micro = mesh_element(4,e) Nelems(homog,micro) = Nelems(homog,micro) + 1_pInt enddo - allocate(elemsOfHomogMicro(material_Nhomogenization,material_Nmicrostructure)) - do homog = 1,material_Nhomogenization - do micro = 1,material_Nmicrostructure + allocate(elemsOfHomogMicro(size(config_homogenization),size(config_microstructure))) + do homog = 1,size(config_homogenization) + do micro = 1,size(config_microstructure) if (Nelems(homog,micro) > 0_pInt) then allocate(elemsOfHomogMicro(homog,micro)%p(Nelems(homog,micro))) elemsOfHomogMicro(homog,micro)%p = 0_pInt @@ -1331,9 +1163,9 @@ subroutine material_populateGrains t = FE_geomtype(mesh_element(2,e)) homog = mesh_element(3,e) micro = mesh_element(4,e) - if (homog < 1_pInt .or. homog > material_Nhomogenization) & ! out of bounds + if (homog < 1_pInt .or. homog > size(config_homogenization)) & ! out of bounds call IO_error(154_pInt,e,0_pInt,0_pInt) - if (micro < 1_pInt .or. micro > material_Nmicrostructure) & ! out of bounds + if (micro < 1_pInt .or. micro > size(config_microstructure)) & ! out of bounds call IO_error(155_pInt,e,0_pInt,0_pInt) if (microstructure_elemhomo(micro)) then ! how many grains are needed at this element? dGrains = homogenization_Ngrains(homog) ! only one set of Ngrains (other IPs are plain copies) @@ -1351,22 +1183,17 @@ subroutine material_populateGrains allocate(orientationOfGrain(3,maxval(Ngrains)),source=0.0_pReal) ! reserve memory for maximum case if (iand(myDebug,debug_levelBasic) /= 0_pInt) then - !$OMP CRITICAL (write2out) write(6,'(/,a/)') ' MATERIAL grain population' write(6,'(a32,1x,a32,1x,a6)') 'homogenization_name','microstructure_name','grain#' - !$OMP END CRITICAL (write2out) endif - homogenizationLoop: do homog = 1_pInt,material_Nhomogenization + homogenizationLoop: do homog = 1_pInt,size(config_homogenization) dGrains = homogenization_Ngrains(homog) ! grain number per material point - microstructureLoop: do micro = 1_pInt,material_Nmicrostructure ! all pairs of homog and micro + microstructureLoop: do micro = 1_pInt,size(config_microstructure) ! all pairs of homog and micro activePair: if (Ngrains(homog,micro) > 0_pInt) then myNgrains = Ngrains(homog,micro) ! assign short name for total number of grains to populate myNconstituents = microstructure_Nconstituents(micro) ! assign short name for number of constituents - if (iand(myDebug,debug_levelBasic) /= 0_pInt) then - !$OMP CRITICAL (write2out) - write(6,'(/,a32,1x,a32,1x,i6)') homogenization_name(homog),microstructure_name(micro),myNgrains - !$OMP END CRITICAL (write2out) - endif + if (iand(myDebug,debug_levelBasic) /= 0_pInt) & + write(6,'(/,a32,1x,a32,1x,i6)') homogenization_name(homog),microstructure_name(micro),myNgrains !-------------------------------------------------------------------------------------------------- diff --git a/src/math.f90 b/src/math.f90 index 4b8a00646..39adcbba4 100644 --- a/src/math.f90 +++ b/src/math.f90 @@ -223,7 +223,6 @@ end subroutine math_init !> @brief check correctness of (some) math functions !-------------------------------------------------------------------------------------------------- subroutine math_check - use prec, only: tol_math_check use IO, only: IO_error diff --git a/src/plastic_disloUCLA.f90 b/src/plastic_disloUCLA.f90 index 514652397..7c4d87fff 100644 --- a/src/plastic_disloUCLA.f90 +++ b/src/plastic_disloUCLA.f90 @@ -151,8 +151,9 @@ subroutine plastic_disloUCLA_init(fileUnit) phase_Noutput, & PLASTICITY_DISLOUCLA_label, & PLASTICITY_DISLOUCLA_ID, & - material_phase, & - plasticState, & + material_phase, & + plasticState + use config, only: & MATERIAL_partPhase use lattice use numerics,only: & diff --git a/src/plastic_dislotwin.f90 b/src/plastic_dislotwin.f90 index e0da954a6..2ed8ebfdf 100644 --- a/src/plastic_dislotwin.f90 +++ b/src/plastic_dislotwin.f90 @@ -239,7 +239,8 @@ subroutine plastic_dislotwin_init(fileUnit) PLASTICITY_DISLOTWIN_label, & PLASTICITY_DISLOTWIN_ID, & material_phase, & - plasticState, & + plasticState + use config, only: & MATERIAL_partPhase use lattice use numerics,only: & diff --git a/src/plastic_isotropic.f90 b/src/plastic_isotropic.f90 index ad62ed398..264fe7e18 100644 --- a/src/plastic_isotropic.f90 +++ b/src/plastic_isotropic.f90 @@ -13,15 +13,10 @@ module plastic_isotropic implicit none private - integer(pInt), dimension(:), allocatable, public, protected :: & - plastic_isotropic_sizePostResults !< cumulative size of post results - integer(pInt), dimension(:,:), allocatable, target, public :: & plastic_isotropic_sizePostResult !< size of each post result output - character(len=64), dimension(:,:), allocatable, target, public :: & plastic_isotropic_output !< name of each post result output - integer(pInt), dimension(:), allocatable, target, public :: & plastic_isotropic_Noutput !< number of outputs per instance @@ -40,17 +35,17 @@ module plastic_isotropic gdot0, & n, & h0, & - h0_slopeLnRate = 0.0_pReal, & + h0_slopeLnRate, & tausat, & a, & - aTolFlowstress = 1.0_pReal, & - aTolShear = 1.0e-6_pReal, & - tausat_SinhFitA= 0.0_pReal, & - tausat_SinhFitB= 0.0_pReal, & - tausat_SinhFitC= 0.0_pReal, & - tausat_SinhFitD= 0.0_pReal + aTolFlowstress, & + aTolShear, & + tausat_SinhFitA, & + tausat_SinhFitB, & + tausat_SinhFitC, & + tausat_SinhFitD logical :: & - dilatation = .false. + dilatation end type type(tParameters), dimension(:), allocatable, target, private :: param !< containers of constitutive parameters (len Ninstance) @@ -79,12 +74,13 @@ contains !> @brief module initialization !> @details reads in material parameters, allocates arrays, and does sanity checks !-------------------------------------------------------------------------------------------------- -subroutine plastic_isotropic_init(fileUnit) +subroutine plastic_isotropic_init() #if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800 use, intrinsic :: iso_fortran_env, only: & compiler_version, & compiler_options #endif +use IO use debug, only: & debug_level, & debug_constitutive, & @@ -94,17 +90,6 @@ subroutine plastic_isotropic_init(fileUnit) use math, only: & math_Mandel3333to66, & math_Voigt66to3333 - use IO, only: & - IO_read, & - IO_lc, & - IO_getTag, & - IO_isBlank, & - IO_stringPos, & - IO_stringValue, & - IO_floatValue, & - IO_error, & - IO_timeStamp, & - IO_EOF use material, only: & phase_plasticity, & phase_plasticityInstance, & @@ -112,17 +97,17 @@ subroutine plastic_isotropic_init(fileUnit) PLASTICITY_ISOTROPIC_label, & PLASTICITY_ISOTROPIC_ID, & material_phase, & - plasticState, & - MATERIAL_partPhase + plasticState + use config, only: & + MATERIAL_partPhase, & + config_phase use lattice implicit none - integer(pInt), intent(in) :: fileUnit - type(tParameters), pointer :: p + type(tParameters), pointer :: prm - integer(pInt), allocatable, dimension(:) :: chunkPos integer(pInt) :: & o, & phase, & @@ -133,174 +118,103 @@ subroutine plastic_isotropic_init(fileUnit) sizeState, & sizeDeltaState character(len=65536) :: & - tag = '', & - line = '', & extmsg = '' - character(len=64) :: & - outputtag = '' - integer(pInt) :: NipcMyPhase + integer(pInt) :: NipcMyPhase,i + character(len=65536), dimension(:), allocatable :: outputs write(6,'(/,a)') ' <<<+- constitutive_'//PLASTICITY_ISOTROPIC_label//' init -+>>>' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" maxNinstance = int(count(phase_plasticity == PLASTICITY_ISOTROPIC_ID),pInt) - if (maxNinstance == 0_pInt) return - if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) & write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance - allocate(plastic_isotropic_sizePostResults(maxNinstance), source=0_pInt) +! public variables allocate(plastic_isotropic_sizePostResult(maxval(phase_Noutput), maxNinstance),source=0_pInt) allocate(plastic_isotropic_output(maxval(phase_Noutput), maxNinstance)) plastic_isotropic_output = '' allocate(plastic_isotropic_Noutput(maxNinstance), source=0_pInt) +! inernal variable allocate(param(maxNinstance)) ! one container of parameters per instance - - rewind(fileUnit) - phase = 0_pInt - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partPhase) ! wind forward to - line = IO_read(fileUnit) - enddo - - parsingFile: do while (trim(line) /= IO_EOF) ! read through sections of phase part - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif - if (IO_getTag(line,'[',']') /= '') then ! next section - phase = phase + 1_pInt ! advance section counter - cycle ! skip to next line - endif - if (phase > 0_pInt) then; if (phase_plasticity(phase) == PLASTICITY_ISOTROPIC_ID) then ! one of my phases. Do not short-circuit here (.and. between if-statements), it's not safe in Fortran - instance = phase_plasticityInstance(phase) ! which instance of my plasticity is present phase - p => param(instance) ! shorthand pointer to parameter object of my constitutive law - chunkPos = IO_stringPos(line) - tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key - - select case(tag) - case ('(output)') - outputtag = IO_lc(IO_stringValue(line,chunkPos,2_pInt)) - select case(outputtag) - case ('flowstress') - plastic_isotropic_Noutput(instance) = plastic_isotropic_Noutput(instance) + 1_pInt - plastic_isotropic_output(plastic_isotropic_Noutput(instance),instance) = outputtag - p%outputID = [p%outputID,flowstress_ID] - case ('strainrate') - plastic_isotropic_Noutput(instance) = plastic_isotropic_Noutput(instance) + 1_pInt - plastic_isotropic_output(plastic_isotropic_Noutput(instance),instance) = outputtag - p%outputID = [p%outputID,strainrate_ID] - end select - - case ('/dilatation/') - p%dilatation = .true. - - case ('tau0') - p%tau0 = IO_floatValue(line,chunkPos,2_pInt) - - case ('gdot0') - p%gdot0 = IO_floatValue(line,chunkPos,2_pInt) - - case ('n') - p%n = IO_floatValue(line,chunkPos,2_pInt) - - case ('h0') - p%h0 = IO_floatValue(line,chunkPos,2_pInt) - - case ('h0_slope','slopelnrate') - p%h0_slopeLnRate = IO_floatValue(line,chunkPos,2_pInt) - - case ('tausat') - p%tausat = IO_floatValue(line,chunkPos,2_pInt) - - case ('tausat_sinhfita') - p%tausat_SinhFitA = IO_floatValue(line,chunkPos,2_pInt) - - case ('tausat_sinhfitb') - p%tausat_SinhFitB = IO_floatValue(line,chunkPos,2_pInt) - - case ('tausat_sinhfitc') - p%tausat_SinhFitC = IO_floatValue(line,chunkPos,2_pInt) - - case ('tausat_sinhfitd') - p%tausat_SinhFitD = IO_floatValue(line,chunkPos,2_pInt) - - case ('a', 'w0') - p%a = IO_floatValue(line,chunkPos,2_pInt) - - case ('taylorfactor') - p%fTaylor = IO_floatValue(line,chunkPos,2_pInt) - - case ('atol_flowstress') - p%aTolFlowstress = IO_floatValue(line,chunkPos,2_pInt) - - case ('atol_shear') - p%aTolShear = IO_floatValue(line,chunkPos,2_pInt) - - case default - - end select - endif; endif - enddo parsingFile - allocate(state(maxNinstance)) ! internal state aliases allocate(dotState(maxNinstance)) - initializeInstances: do phase = 1_pInt, size(phase_plasticity) ! loop over every plasticity - myPhase: if (phase_plasticity(phase) == PLASTICITY_isotropic_ID) then ! isolate instances of own constitutive description - NipcMyPhase = count(material_phase == phase) ! number of own material points (including point components ipc) + do phase = 1_pInt, size(phase_plasticityInstance) + if (phase_plasticity(phase) == PLASTICITY_ISOTROPIC_ID) then instance = phase_plasticityInstance(phase) - p => param(instance) - extmsg = '' + prm => param(instance) ! shorthand pointer to parameter object of my constitutive law + prm%tau0 = config_phase(phase)%getFloat('tau0') + prm%tausat = config_phase(phase)%getFloat('tausat') + prm%gdot0 = config_phase(phase)%getFloat('gdot0') + prm%n = config_phase(phase)%getFloat('n') + prm%h0 = config_phase(phase)%getFloat('h0') + prm%fTaylor = config_phase(phase)%getFloat('m') + prm%h0_slopeLnRate = config_phase(phase)%getFloat('h0_slopelnrate', defaultVal=0.0_pReal) + prm%tausat_SinhFitA = config_phase(phase)%getFloat('tausat_sinhfita',defaultVal=0.0_pReal) + prm%tausat_SinhFitB = config_phase(phase)%getFloat('tausat_sinhfitb',defaultVal=0.0_pReal) + prm%tausat_SinhFitC = config_phase(phase)%getFloat('tausat_sinhfitc',defaultVal=0.0_pReal) + prm%tausat_SinhFitD = config_phase(phase)%getFloat('tausat_sinhfitd',defaultVal=0.0_pReal) + prm%a = config_phase(phase)%getFloat('a') + prm%aTolFlowStress = config_phase(phase)%getFloat('atol_flowstress',defaultVal=1.0_pReal) + prm%aTolShear = config_phase(phase)%getFloat('atol_shear',defaultVal=1.0e-6_pReal) + + prm%dilatation = config_phase(phase)%keyExists('/dilatation/') + +#if defined(__GFORTRAN__) + outputs = ['GfortranBug86277'] + outputs = config_phase(phase)%getStrings('(output)',defaultVal=outputs) + if (outputs(1) == 'GfortranBug86277') outputs = [character(len=65536)::] +#else + outputs = config_phase(phase)%getStrings('(output)',defaultVal=[character(len=65536)::]) +#endif + allocate(prm%outputID(0)) + do i=1_pInt, size(outputs) + select case(outputs(i)) + case ('flowstress') + plastic_isotropic_Noutput(instance) = plastic_isotropic_Noutput(instance) + 1_pInt + plastic_isotropic_output(plastic_isotropic_Noutput(instance),instance) = outputs(i) + plasticState(phase)%sizePostResults = plasticState(phase)%sizePostResults + 1_pInt + plastic_isotropic_sizePostResult(i,instance) = 1_pInt + prm%outputID = [prm%outputID,flowstress_ID] + case ('strainrate') + plastic_isotropic_Noutput(instance) = plastic_isotropic_Noutput(instance) + 1_pInt + plastic_isotropic_output(plastic_isotropic_Noutput(instance),instance) = outputs(i) + plasticState(phase)%sizePostResults = & + plasticState(phase)%sizePostResults + 1_pInt + plastic_isotropic_sizePostResult(i,instance) = 1_pInt + prm%outputID = [prm%outputID,strainrate_ID] + end select + enddo + !-------------------------------------------------------------------------------------------------- ! sanity checks - if (p%aTolShear <= 0.0_pReal) p%aTolShear = 1.0e-6_pReal ! default absolute tolerance 1e-6 - if (p%tau0 < 0.0_pReal) extmsg = trim(extmsg)//' tau0' - if (p%gdot0 <= 0.0_pReal) extmsg = trim(extmsg)//' gdot0' - if (p%n <= 0.0_pReal) extmsg = trim(extmsg)//' n' - if (p%tausat <= 0.0_pReal) extmsg = trim(extmsg)//' tausat' - if (p%a <= 0.0_pReal) extmsg = trim(extmsg)//' a' - if (p%fTaylor <= 0.0_pReal) extmsg = trim(extmsg)//' taylorfactor' - if (p%aTolFlowstress <= 0.0_pReal) extmsg = trim(extmsg)//' atol_flowstress' - if (extmsg /= '') then - extmsg = trim(extmsg)//' ('//PLASTICITY_ISOTROPIC_label//')' ! prepare error message identifier - call IO_error(211_pInt,ip=instance,ext_msg=extmsg) - endif -!-------------------------------------------------------------------------------------------------- -! Determine size of postResults array - outputsLoop: do o = 1_pInt,plastic_isotropic_Noutput(instance) - select case(p%outputID(o)) - case(flowstress_ID,strainrate_ID) - mySize = 1_pInt - case default - end select - - outputFound: if (mySize > 0_pInt) then - plastic_isotropic_sizePostResult(o,instance) = mySize - plastic_isotropic_sizePostResults(instance) = & - plastic_isotropic_sizePostResults(instance) + mySize - endif outputFound - enddo outputsLoop + extmsg = '' + if (prm%aTolShear <= 0.0_pReal) extmsg = trim(extmsg)//"'aTolShear' " + if (prm%tau0 < 0.0_pReal) extmsg = trim(extmsg)//"'tau0' " + if (prm%gdot0 <= 0.0_pReal) extmsg = trim(extmsg)//"'gdot0' " + if (prm%n <= 0.0_pReal) extmsg = trim(extmsg)//"'n' " + if (prm%tausat <= prm%tau0) extmsg = trim(extmsg)//"'tausat' " + if (prm%a <= 0.0_pReal) extmsg = trim(extmsg)//"'a' " + if (prm%fTaylor <= 0.0_pReal) extmsg = trim(extmsg)//"'m' " + if (prm%aTolFlowstress <= 0.0_pReal) extmsg = trim(extmsg)//"'atol_flowstress' " + if (extmsg /= '') call IO_error(211_pInt,ip=instance,& + ext_msg=trim(extmsg)//'('//PLASTICITY_ISOTROPIC_label//')') !-------------------------------------------------------------------------------------------------- ! allocate state arrays + NipcMyPhase = count(material_phase == phase) ! number of own material points (including point components ipc) + sizeDotState = size(["flowstress ","accumulated_shear"]) sizeDeltaState = 0_pInt ! no sudden jumps in state sizeState = sizeDotState + sizeDeltaState plasticState(phase)%sizeState = sizeState plasticState(phase)%sizeDotState = sizeDotState plasticState(phase)%sizeDeltaState = sizeDeltaState - plasticState(phase)%sizePostResults = plastic_isotropic_sizePostResults(instance) plasticState(phase)%nSlip = 1 - plasticState(phase)%nTwin = 0 - plasticState(phase)%nTrans= 0 allocate(plasticState(phase)%aTolState ( sizeState)) - allocate(plasticState(phase)%state0 ( sizeState,NipcMyPhase),source=0.0_pReal) - allocate(plasticState(phase)%partionedState0 ( sizeState,NipcMyPhase),source=0.0_pReal) allocate(plasticState(phase)%subState0 ( sizeState,NipcMyPhase),source=0.0_pReal) allocate(plasticState(phase)%state ( sizeState,NipcMyPhase),source=0.0_pReal) @@ -320,22 +234,23 @@ subroutine plastic_isotropic_init(fileUnit) state(instance)%flowstress => plasticState(phase)%state (1,1:NipcMyPhase) dotState(instance)%flowstress => plasticState(phase)%dotState (1,1:NipcMyPhase) - plasticState(phase)%state0(1,1:NipcMyPhase) = p%tau0 - plasticState(phase)%aTolState(1) = p%aTolFlowstress + plasticState(phase)%state0(1,1:NipcMyPhase) = prm%tau0 + plasticState(phase)%aTolState(1) = prm%aTolFlowstress state(instance)%accumulatedShear => plasticState(phase)%state (2,1:NipcMyPhase) dotState(instance)%accumulatedShear => plasticState(phase)%dotState (2,1:NipcMyPhase) plasticState(phase)%state0 (2,1:NipcMyPhase) = 0.0_pReal - plasticState(phase)%aTolState(2) = p%aTolShear + plasticState(phase)%aTolState(2) = prm%aTolShear ! global alias plasticState(phase)%slipRate => plasticState(phase)%dotState(2:2,1:NipcMyPhase) plasticState(phase)%accumulatedSlip => plasticState(phase)%state (2:2,1:NipcMyPhase) - endif myPhase - enddo initializeInstances +endif + enddo end subroutine plastic_isotropic_init + !-------------------------------------------------------------------------------------------------- !> @brief calculates plastic velocity gradient and its tangent !-------------------------------------------------------------------------------------------------- @@ -354,8 +269,7 @@ subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dTstar99,Tstar_v,ipc,ip,el) math_Mandel6to33, & math_Plain3333to99, & math_deviatoric33, & - math_mul33xx33, & - math_transpose33 + math_mul33xx33 use material, only: & phasememberAt, & material_phase, & @@ -374,7 +288,7 @@ subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dTstar99,Tstar_v,ipc,ip,el) ip, & !< integration point el !< element - type(tParameters), pointer :: p + type(tParameters), pointer :: prm real(pReal), dimension(3,3) :: & Tstar_dev_33 !< deviatoric part of the 2nd Piola Kirchhoff stress tensor as 2nd order tensor @@ -390,7 +304,7 @@ subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dTstar99,Tstar_v,ipc,ip,el) of = phasememberAt(ipc,ip,el) ! phasememberAt should be tackled by material and be renamed to material_phasemember instance = phase_plasticityInstance(material_phase(ipc,ip,el)) - p => param(instance) + prm => param(instance) Tstar_dev_33 = math_deviatoric33(math_Mandel6to33(Tstar_v)) ! deviatoric part of 2nd Piola-Kirchhoff stress squarenorm_Tstar_dev = math_mul33xx33(Tstar_dev_33,Tstar_dev_33) @@ -400,31 +314,31 @@ subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dTstar99,Tstar_v,ipc,ip,el) Lp = 0.0_pReal dLp_dTstar99 = 0.0_pReal else - gamma_dot = p%gdot0 & - * ( sqrt(1.5_pReal) * norm_Tstar_dev / p%fTaylor / state(instance)%flowstress(of) ) & - **p%n + gamma_dot = prm%gdot0 & + * ( sqrt(1.5_pReal) * norm_Tstar_dev / prm%fTaylor / state(instance)%flowstress(of) ) & + **prm%n - Lp = Tstar_dev_33/norm_Tstar_dev * gamma_dot/p%fTaylor + Lp = Tstar_dev_33/norm_Tstar_dev * gamma_dot/prm%fTaylor if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0_pInt & .and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) & .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0_pInt)) then write(6,'(a,i8,1x,i2,1x,i3)') '<< CONST isotropic >> at el ip g ',el,ip,ipc write(6,'(/,a,/,3(12x,3(f12.4,1x)/))') '<< CONST isotropic >> Tstar (dev) / MPa', & - math_transpose33(Tstar_dev_33(1:3,1:3))*1.0e-6_pReal + transpose(Tstar_dev_33(1:3,1:3))*1.0e-6_pReal write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> norm Tstar / MPa', norm_Tstar_dev*1.0e-6_pReal write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> gdot', gamma_dot end if !-------------------------------------------------------------------------------------------------- ! Calculation of the tangent of Lp forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) & - dLp_dTstar_3333(k,l,m,n) = (p%n-1.0_pReal) * & + dLp_dTstar_3333(k,l,m,n) = (prm%n-1.0_pReal) * & Tstar_dev_33(k,l)*Tstar_dev_33(m,n) / squarenorm_Tstar_dev forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt) & dLp_dTstar_3333(k,l,k,l) = dLp_dTstar_3333(k,l,k,l) + 1.0_pReal forall (k=1_pInt:3_pInt,m=1_pInt:3_pInt) & dLp_dTstar_3333(k,k,m,m) = dLp_dTstar_3333(k,k,m,m) - 1.0_pReal/3.0_pReal - dLp_dTstar99 = math_Plain3333to99(gamma_dot / p%fTaylor * & + dLp_dTstar99 = math_Plain3333to99(gamma_dot / prm%fTaylor * & dLp_dTstar_3333 / norm_Tstar_dev) end if end subroutine plastic_isotropic_LpAndItsTangent @@ -456,7 +370,7 @@ subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar_3333,Tstar_v,ipc,ip,e ip, & !< integration point el !< element - type(tParameters), pointer :: p + type(tParameters), pointer :: prm real(pReal), dimension(3,3) :: & Tstar_sph_33 !< sphiatoric part of the 2nd Piola Kirchhoff stress tensor as 2nd order tensor @@ -470,28 +384,28 @@ subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar_3333,Tstar_v,ipc,ip,e of = phasememberAt(ipc,ip,el) ! phasememberAt should be tackled by material and be renamed to material_phasemember instance = phase_plasticityInstance(material_phase(ipc,ip,el)) - p => param(instance) + prm => param(instance) Tstar_sph_33 = math_spherical33(math_Mandel6to33(Tstar_v)) ! spherical part of 2nd Piola-Kirchhoff stress squarenorm_Tstar_sph = math_mul33xx33(Tstar_sph_33,Tstar_sph_33) norm_Tstar_sph = sqrt(squarenorm_Tstar_sph) - if (p%dilatation .and. norm_Tstar_sph > 0.0_pReal) then ! Tstar == 0 or J2 plascitiy --> both Li and dLi_dTstar are zero - gamma_dot = p%gdot0 & - * (sqrt(1.5_pReal) * norm_Tstar_sph / p%fTaylor / state(instance)%flowstress(of) ) & - **p%n + if (prm%dilatation .and. norm_Tstar_sph > 0.0_pReal) then ! Tstar == 0 or J2 plascitiy --> both Li and dLi_dTstar are zero + gamma_dot = prm%gdot0 & + * (sqrt(1.5_pReal) * norm_Tstar_sph / prm%fTaylor / state(instance)%flowstress(of) ) & + **prm%n - Li = Tstar_sph_33/norm_Tstar_sph * gamma_dot/p%fTaylor + Li = Tstar_sph_33/norm_Tstar_sph * gamma_dot/prm%fTaylor !-------------------------------------------------------------------------------------------------- ! Calculation of the tangent of Li forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) & - dLi_dTstar_3333(k,l,m,n) = (p%n-1.0_pReal) * & + dLi_dTstar_3333(k,l,m,n) = (prm%n-1.0_pReal) * & Tstar_sph_33(k,l)*Tstar_sph_33(m,n) / squarenorm_Tstar_sph forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt) & dLi_dTstar_3333(k,l,k,l) = dLi_dTstar_3333(k,l,k,l) + 1.0_pReal - dLi_dTstar_3333 = gamma_dot / p%fTaylor * & + dLi_dTstar_3333 = gamma_dot / prm%fTaylor * & dLi_dTstar_3333 / norm_Tstar_sph else Li = 0.0_pReal @@ -520,7 +434,7 @@ subroutine plastic_isotropic_dotState(Tstar_v,ipc,ip,el) ipc, & !< component-ID of integration point ip, & !< integration point el !< element - type(tParameters), pointer :: p + type(tParameters), pointer :: prm real(pReal), dimension(6) :: & Tstar_dev_v !< deviatoric 2nd Piola Kirchhoff stress tensor in Mandel notation real(pReal) :: & @@ -534,11 +448,11 @@ subroutine plastic_isotropic_dotState(Tstar_v,ipc,ip,el) of = phasememberAt(ipc,ip,el) ! phasememberAt should be tackled by material and be renamed to material_phasemember instance = phase_plasticityInstance(material_phase(ipc,ip,el)) - p => param(instance) + prm => param(instance) !-------------------------------------------------------------------------------------------------- ! norm of (deviatoric) 2nd Piola-Kirchhoff stress - if (p%dilatation) then + if (prm%dilatation) then norm_Tstar_v = sqrt(math_mul6x6(Tstar_v,Tstar_v)) else Tstar_dev_v(1:3) = Tstar_v(1:3) - sum(Tstar_v(1:3))/3.0_pReal @@ -547,26 +461,26 @@ subroutine plastic_isotropic_dotState(Tstar_v,ipc,ip,el) end if !-------------------------------------------------------------------------------------------------- ! strain rate - gamma_dot = p%gdot0 * ( sqrt(1.5_pReal) * norm_Tstar_v & + gamma_dot = prm%gdot0 * ( sqrt(1.5_pReal) * norm_Tstar_v & / &!----------------------------------------------------------------------------------- - (p%fTaylor*state(instance)%flowstress(of) ))**p%n + (prm%fTaylor*state(instance)%flowstress(of) ))**prm%n !-------------------------------------------------------------------------------------------------- ! hardening coefficient if (abs(gamma_dot) > 1e-12_pReal) then - if (dEq0(p%tausat_SinhFitA)) then - saturation = p%tausat + if (dEq0(prm%tausat_SinhFitA)) then + saturation = prm%tausat else - saturation = p%tausat & - + asinh( (gamma_dot / p%tausat_SinhFitA& - )**(1.0_pReal / p%tausat_SinhFitD)& - )**(1.0_pReal / p%tausat_SinhFitC) & - / ( p%tausat_SinhFitB & - * (gamma_dot / p%gdot0)**(1.0_pReal / p%n) & + saturation = prm%tausat & + + asinh( (gamma_dot / prm%tausat_SinhFitA& + )**(1.0_pReal / prm%tausat_SinhFitD)& + )**(1.0_pReal / prm%tausat_SinhFitC) & + / ( prm%tausat_SinhFitB & + * (gamma_dot / prm%gdot0)**(1.0_pReal / prm%n) & ) endif - hardening = ( p%h0 + p%h0_slopeLnRate * log(gamma_dot) ) & - * abs( 1.0_pReal - state(instance)%flowstress(of)/saturation )**p%a & + hardening = ( prm%h0 + prm%h0_slopeLnRate * log(gamma_dot) ) & + * abs( 1.0_pReal - state(instance)%flowstress(of)/saturation )**prm%a & * sign(1.0_pReal, 1.0_pReal - state(instance)%flowstress(of)/saturation) else hardening = 0.0_pReal @@ -584,6 +498,7 @@ function plastic_isotropic_postResults(Tstar_v,ipc,ip,el) use math, only: & math_mul6x6 use material, only: & + plasticState, & material_phase, & phasememberAt, & phase_plasticityInstance @@ -596,9 +511,9 @@ function plastic_isotropic_postResults(Tstar_v,ipc,ip,el) ip, & !< integration point el !< element - type(tParameters), pointer :: p + type(tParameters), pointer :: prm - real(pReal), dimension(plastic_isotropic_sizePostResults(phase_plasticityInstance(material_phase(ipc,ip,el)))) :: & + real(pReal), dimension(plasticState(material_phase(ipc,ip,el))%sizePostResults) :: & plastic_isotropic_postResults real(pReal), dimension(6) :: & @@ -613,11 +528,11 @@ function plastic_isotropic_postResults(Tstar_v,ipc,ip,el) of = phasememberAt(ipc,ip,el) ! phasememberAt should be tackled by material and be renamed to material_phasemember instance = phase_plasticityInstance(material_phase(ipc,ip,el)) - p => param(instance) + prm => param(instance) !-------------------------------------------------------------------------------------------------- ! norm of (deviatoric) 2nd Piola-Kirchhoff stress - if (p%dilatation) then + if (prm%dilatation) then norm_Tstar_v = sqrt(math_mul6x6(Tstar_v,Tstar_v)) else Tstar_dev_v(1:3) = Tstar_v(1:3) - sum(Tstar_v(1:3))/3.0_pReal @@ -629,15 +544,15 @@ function plastic_isotropic_postResults(Tstar_v,ipc,ip,el) plastic_isotropic_postResults = 0.0_pReal outputsLoop: do o = 1_pInt,plastic_isotropic_Noutput(instance) - select case(p%outputID(o)) + select case(prm%outputID(o)) case (flowstress_ID) plastic_isotropic_postResults(c+1_pInt) = state(instance)%flowstress(of) c = c + 1_pInt case (strainrate_ID) plastic_isotropic_postResults(c+1_pInt) = & - p%gdot0 * ( sqrt(1.5_pReal) * norm_Tstar_v & + prm%gdot0 * ( sqrt(1.5_pReal) * norm_Tstar_v & / &!---------------------------------------------------------------------------------- - (p%fTaylor * state(instance)%flowstress(of)) ) ** p%n + (prm%fTaylor * state(instance)%flowstress(of)) ) ** prm%n c = c + 1_pInt end select enddo outputsLoop diff --git a/src/plastic_kinematichardening.f90 b/src/plastic_kinematichardening.f90 index 4c5bd2ea5..5089cd5ca 100644 --- a/src/plastic_kinematichardening.f90 +++ b/src/plastic_kinematichardening.f90 @@ -1,6 +1,7 @@ !-------------------------------------------------------------------------------------------------- !> @author Philip Eisenlohr, Michigan State University !> @author Zhuowen Zhao, Michigan State University +!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @brief Introducing Voce-type kinematic hardening rule into crystal plasticity !! formulation using a power law fitting !-------------------------------------------------------------------------------------------------- @@ -145,7 +146,8 @@ subroutine plastic_kinehardening_init(fileUnit) phase_plasticityInstance, & phase_Noutput, & material_phase, & - plasticState, & + plasticState + use config, only: & MATERIAL_partPhase use lattice use numerics,only: & @@ -230,6 +232,7 @@ subroutine plastic_kinehardening_init(fileUnit) allocate(param(instance)%nonSchmidCoeff(Nchunks_nonSchmid), source=0.0_pReal) if(allocated(tempPerSlip)) deallocate(tempPerSlip) allocate(tempPerSlip(Nchunks_SlipFamilies)) + allocate(param(instance)%outputID(0)) endif cycle ! skip to next line endif @@ -367,11 +370,11 @@ subroutine plastic_kinehardening_init(fileUnit) !-------------------------------------------------------------------------------------------------- ! sanity checks - if (any(plastic_kinehardening_Nslip(1:nSlipFamilies,instance) > 0_pInt & - .and. param(instance)%crss0(1:nSlipFamilies) < 0.0_pReal)) extmsg = trim(extmsg)//' crss0' - if (any(plastic_kinehardening_Nslip(1:nSlipFamilies,instance) > 0_pInt & - .and. param(instance)%tau1(1:nSlipFamilies) <= 0.0_pReal)) extmsg = trim(extmsg)//' tau1' - if (any(plastic_kinehardening_Nslip(1:nSlipFamilies,instance) > 0_pInt & + if (any(plastic_kinehardening_Nslip (1:nSlipFamilies,instance) > 0_pInt & + .and. param(instance)%crss0 (1:nSlipFamilies) < 0.0_pReal)) extmsg = trim(extmsg)//' crss0' + if (any(plastic_kinehardening_Nslip (1:nSlipFamilies,instance) > 0_pInt & + .and. param(instance)%tau1 (1:nSlipFamilies) <= 0.0_pReal)) extmsg = trim(extmsg)//' tau1' + if (any(plastic_kinehardening_Nslip (1:nSlipFamilies,instance) > 0_pInt & .and. param(instance)%tau1_b(1:nSlipFamilies) < 0.0_pReal)) extmsg = trim(extmsg)//' tau1_b' if (param(instance)%gdot0 <= 0.0_pReal) extmsg = trim(extmsg)//' gdot0' if (param(instance)%n_slip <= 0.0_pReal) extmsg = trim(extmsg)//' n_slip' diff --git a/src/plastic_nonlocal.f90 b/src/plastic_nonlocal.f90 index 55871737d..41666a34c 100644 --- a/src/plastic_nonlocal.f90 +++ b/src/plastic_nonlocal.f90 @@ -291,8 +291,8 @@ use material, only: phase_plasticity, & PLASTICITY_NONLOCAL_label, & PLASTICITY_NONLOCAL_ID, & plasticState, & - MATERIAL_partPhase ,& material_phase +use config, only: MATERIAL_partPhase use lattice use numerics,only: & numerics_integrator diff --git a/src/plastic_phenopowerlaw.f90 b/src/plastic_phenopowerlaw.f90 index 229d03c26..8a6d8b145 100644 --- a/src/plastic_phenopowerlaw.f90 +++ b/src/plastic_phenopowerlaw.f90 @@ -157,7 +157,8 @@ subroutine plastic_phenopowerlaw_init(fileUnit) PLASTICITY_PHENOPOWERLAW_label, & PLASTICITY_PHENOPOWERLAW_ID, & material_phase, & - plasticState, & + plasticState + use config, only: & MATERIAL_partPhase use lattice use numerics,only: & diff --git a/src/porosity_none.f90 b/src/porosity_none.f90 index c273baf3b..d8175cd9e 100644 --- a/src/porosity_none.f90 +++ b/src/porosity_none.f90 @@ -27,6 +27,7 @@ subroutine porosity_none_init() use IO, only: & IO_timeStamp use material + use config implicit none integer(pInt) :: & diff --git a/src/porosity_phasefield.f90 b/src/porosity_phasefield.f90 index 6ab7263e4..1975ba64c 100644 --- a/src/porosity_phasefield.f90 +++ b/src/porosity_phasefield.f90 @@ -77,11 +77,10 @@ subroutine porosity_phasefield_init(fileUnit) porosityState, & porosityMapping, & porosity, & - porosity_initialPhi, & + porosity_initialPhi + use config, only: & material_partHomogenization, & material_partPhase - use numerics,only: & - worldrank implicit none integer(pInt), intent(in) :: fileUnit @@ -94,11 +93,9 @@ subroutine porosity_phasefield_init(fileUnit) tag = '', & line = '' - mainProcess: if (worldrank == 0) then - write(6,'(/,a)') ' <<<+- porosity_'//POROSITY_phasefield_label//' init -+>>>' - write(6,'(a15,a)') ' Current time: ',IO_timeStamp() + write(6,'(/,a)') ' <<<+- porosity_'//POROSITY_phasefield_label//' init -+>>>' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" - endif mainProcess maxNinstance = int(count(porosity_type == POROSITY_phasefield_ID),pInt) if (maxNinstance == 0_pInt) return diff --git a/src/source_damage_anisoBrittle.f90 b/src/source_damage_anisoBrittle.f90 index 22236a636..6b222c37c 100644 --- a/src/source_damage_anisoBrittle.f90 +++ b/src/source_damage_anisoBrittle.f90 @@ -91,9 +91,10 @@ subroutine source_damage_anisoBrittle_init(fileUnit) phase_Noutput, & SOURCE_damage_anisoBrittle_label, & SOURCE_damage_anisoBrittle_ID, & + material_phase, & + sourceState + use config, only: & material_Nphase, & - material_phase, & - sourceState, & MATERIAL_partPhase use numerics,only: & numerics_integrator diff --git a/src/source_damage_anisoDuctile.f90 b/src/source_damage_anisoDuctile.f90 index 944a65918..5978960fb 100644 --- a/src/source_damage_anisoDuctile.f90 +++ b/src/source_damage_anisoDuctile.f90 @@ -95,9 +95,10 @@ subroutine source_damage_anisoDuctile_init(fileUnit) phase_Noutput, & SOURCE_damage_anisoDuctile_label, & SOURCE_damage_anisoDuctile_ID, & - material_Nphase, & material_phase, & - sourceState, & + sourceState + use config, only: & + material_Nphase, & MATERIAL_partPhase use numerics,only: & numerics_integrator diff --git a/src/source_damage_isoBrittle.f90 b/src/source_damage_isoBrittle.f90 index b9fb2c22c..041761afe 100644 --- a/src/source_damage_isoBrittle.f90 +++ b/src/source_damage_isoBrittle.f90 @@ -81,9 +81,10 @@ subroutine source_damage_isoBrittle_init(fileUnit) phase_Noutput, & SOURCE_damage_isoBrittle_label, & SOURCE_damage_isoBrittle_ID, & - material_Nphase, & material_phase, & - sourceState, & + sourceState + use config, only: & + material_Nphase, & MATERIAL_partPhase use numerics,only: & numerics_integrator diff --git a/src/source_damage_isoDuctile.f90 b/src/source_damage_isoDuctile.f90 index ed08e0a41..e843be728 100644 --- a/src/source_damage_isoDuctile.f90 +++ b/src/source_damage_isoDuctile.f90 @@ -81,10 +81,12 @@ subroutine source_damage_isoDuctile_init(fileUnit) phase_Noutput, & SOURCE_damage_isoDuctile_label, & SOURCE_damage_isoDuctile_ID, & - material_Nphase, & material_phase, & - sourceState, & + sourceState + use config, only: & + material_Nphase, & MATERIAL_partPhase + use numerics,only: & numerics_integrator diff --git a/src/source_thermal_dissipation.f90 b/src/source_thermal_dissipation.f90 index 7a4e85c75..994d26b41 100644 --- a/src/source_thermal_dissipation.f90 +++ b/src/source_thermal_dissipation.f90 @@ -67,9 +67,10 @@ subroutine source_thermal_dissipation_init(fileUnit) phase_Noutput, & SOURCE_thermal_dissipation_label, & SOURCE_thermal_dissipation_ID, & - material_Nphase, & material_phase, & - sourceState, & + sourceState + use config, only: & + material_Nphase, & MATERIAL_partPhase use numerics,only: & numerics_integrator diff --git a/src/source_thermal_externalheat.f90 b/src/source_thermal_externalheat.f90 index 2907ddf85..b7151aece 100644 --- a/src/source_thermal_externalheat.f90 +++ b/src/source_thermal_externalheat.f90 @@ -73,9 +73,10 @@ subroutine source_thermal_externalheat_init(fileUnit) phase_Noutput, & SOURCE_thermal_externalheat_label, & SOURCE_thermal_externalheat_ID, & - material_Nphase, & material_phase, & - sourceState, & + sourceState + use config, only: & + material_Nphase, & MATERIAL_partPhase use numerics,only: & numerics_integrator diff --git a/src/source_vacancy_irradiation.f90 b/src/source_vacancy_irradiation.f90 index 566d97e68..67b4cabcf 100644 --- a/src/source_vacancy_irradiation.f90 +++ b/src/source_vacancy_irradiation.f90 @@ -69,9 +69,10 @@ subroutine source_vacancy_irradiation_init(fileUnit) phase_Noutput, & SOURCE_vacancy_irradiation_label, & SOURCE_vacancy_irradiation_ID, & - material_Nphase, & material_phase, & - sourceState, & + sourceState + use config, only: & + material_Nphase, & MATERIAL_partPhase use numerics,only: & numerics_integrator diff --git a/src/source_vacancy_phenoplasticity.f90 b/src/source_vacancy_phenoplasticity.f90 index 8834a067a..e20d8ec06 100644 --- a/src/source_vacancy_phenoplasticity.f90 +++ b/src/source_vacancy_phenoplasticity.f90 @@ -67,9 +67,10 @@ subroutine source_vacancy_phenoplasticity_init(fileUnit) phase_Noutput, & SOURCE_vacancy_phenoplasticity_label, & SOURCE_vacancy_phenoplasticity_ID, & - material_Nphase, & material_phase, & - sourceState, & + sourceState + use config, only: & + material_Nphase, & MATERIAL_partPhase use numerics,only: & numerics_integrator diff --git a/src/source_vacancy_thermalfluc.f90 b/src/source_vacancy_thermalfluc.f90 index 91047fbf2..cea52aa75 100644 --- a/src/source_vacancy_thermalfluc.f90 +++ b/src/source_vacancy_thermalfluc.f90 @@ -71,9 +71,10 @@ subroutine source_vacancy_thermalfluc_init(fileUnit) phase_Noutput, & SOURCE_vacancy_thermalfluc_label, & SOURCE_vacancy_thermalfluc_ID, & - material_Nphase, & material_phase, & - sourceState, & + sourceState + use config, only: & + material_Nphase, & MATERIAL_partPhase use numerics,only: & numerics_integrator diff --git a/src/spectral_interface.f90 b/src/spectral_interface.f90 old mode 100755 new mode 100644 diff --git a/src/spectral_mech_Basic.f90 b/src/spectral_mech_Basic.f90 index 1c949bb7b..b2b5e8173 100644 --- a/src/spectral_mech_Basic.f90 +++ b/src/spectral_mech_Basic.f90 @@ -2,7 +2,7 @@ !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH -!> @brief Basic scheme PETSc solver +!> @brief Basic scheme solver !-------------------------------------------------------------------------------------------------- module spectral_mech_basic #include @@ -22,7 +22,7 @@ module spectral_mech_basic private character (len=*), parameter, public :: & - DAMASK_spectral_SolverBasicPETSC_label = 'basic' + DAMASK_spectral_SolverBasic_label = 'basic' !-------------------------------------------------------------------------------------------------- ! derived types @@ -65,9 +65,9 @@ module spectral_mech_basic real(pReal), private, dimension(3,3) :: mask_stress = 0.0_pReal public :: & - basicPETSc_init, & - basicPETSc_solution, & - BasicPETSc_forward + basic_init, & + basic_solution, & + basic_forward external :: & PETScErrorF ! is called in the CHKERRQ macro @@ -76,7 +76,7 @@ contains !-------------------------------------------------------------------------------------------------- !> @brief allocates all necessary fields and fills them with data, potentially from restart info !-------------------------------------------------------------------------------------------------- -subroutine basicPETSc_init +subroutine basic_init #if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800 use, intrinsic :: iso_fortran_env, only: & compiler_version, & @@ -124,9 +124,9 @@ subroutine basicPETSc_init external :: & SNESSetOptionsPrefix, & SNESSetConvergenceTest, & - DMDASNESsetFunctionLocal + DMDASNESSetFunctionLocal - write(6,'(/,a)') ' <<<+- DAMASK_spectral_solverBasicPETSc init -+>>>' + write(6,'(/,a)') ' <<<+- DAMASK_spectral_solverBasic init -+>>>' write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity, 66:31–45, 2015' write(6,'(a,/)') ' https://doi.org/10.1016/j.ijplas.2014.02.006' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() @@ -158,9 +158,9 @@ subroutine basicPETSc_init call DMsetFromOptions(da,ierr); CHKERRQ(ierr) call DMsetUp(da,ierr); CHKERRQ(ierr) call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 9, i.e. every def grad tensor) - call DMDASNESsetFunctionLocal(da,INSERT_VALUES,BasicPETSC_formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector + call DMDASNESsetFunctionLocal(da,INSERT_VALUES,Basic_formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector CHKERRQ(ierr) - call SNESsetConvergenceTest(snes,BasicPETSC_converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "_converged" + call SNESsetConvergenceTest(snes,Basic_converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "_converged" CHKERRQ(ierr) call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments @@ -212,12 +212,12 @@ subroutine basicPETSc_init call Utilities_updateGamma(C_minMaxAvg,.true.) -end subroutine basicPETSc_init +end subroutine basic_init !-------------------------------------------------------------------------------------------------- -!> @brief solution for the Basic PETSC scheme with internal iterations +!> @brief solution for the Basic scheme with internal iterations !-------------------------------------------------------------------------------------------------- -type(tSolutionState) function basicPETSc_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) +type(tSolutionState) function basic_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) use IO, only: & IO_error use numerics, only: & @@ -275,19 +275,19 @@ type(tSolutionState) function basicPETSc_solution(incInfoIn,timeinc,timeinc_old, ! check convergence call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr) - BasicPETSc_solution%converged = reason > 0 - basicPETSC_solution%iterationsNeeded = totalIter - basicPETSc_solution%termIll = terminallyIll + basic_solution%converged = reason > 0 + basic_solution%iterationsNeeded = totalIter + basic_solution%termIll = terminallyIll terminallyIll = .false. if (reason == -4) call IO_error(893_pInt) ! MPI error -end function BasicPETSc_solution +end function basic_solution !-------------------------------------------------------------------------------------------------- !> @brief forms the basic residual vector !-------------------------------------------------------------------------------------------------- -subroutine BasicPETSC_formResidual(in,x_scal,f_scal,dummy,ierr) +subroutine Basic_formResidual(in,x_scal,f_scal,dummy,ierr) use numerics, only: & itmax, & itmin @@ -370,13 +370,13 @@ subroutine BasicPETSC_formResidual(in,x_scal,f_scal,dummy,ierr) ! constructing residual f_scal = tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) ! Gamma*P gives correction towards div(P) = 0, so needs to be zero, too -end subroutine BasicPETSc_formResidual +end subroutine Basic_formResidual !-------------------------------------------------------------------------------------------------- !> @brief convergence check !-------------------------------------------------------------------------------------------------- -subroutine BasicPETSc_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr) +subroutine Basic_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr) use numerics, only: & itmax, & itmin, & @@ -425,14 +425,14 @@ subroutine BasicPETSc_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,du write(6,'(/,a)') ' ===========================================================================' flush(6) -end subroutine BasicPETSc_converged +end subroutine Basic_converged !-------------------------------------------------------------------------------------------------- !> @brief forwarding routine !> @details find new boundary conditions and best F estimate for end of current timestep !> possibly writing restart information, triggering of state increment in DAMASK, and updating of IPcoordinates !-------------------------------------------------------------------------------------------------- -subroutine BasicPETSc_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC) +subroutine Basic_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC) use math, only: & math_mul33x33 ,& math_rotate_backward33 @@ -538,6 +538,6 @@ subroutine BasicPETSc_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation math_rotate_backward33(F_aim,rotation_BC)),[9,grid(1),grid(2),grid3]) call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) -end subroutine BasicPETSc_forward +end subroutine Basic_forward end module spectral_mech_basic diff --git a/src/thermal_adiabatic.f90 b/src/thermal_adiabatic.f90 index 62ffabf9c..6a70ca7ee 100644 --- a/src/thermal_adiabatic.f90 +++ b/src/thermal_adiabatic.f90 @@ -64,6 +64,8 @@ subroutine thermal_adiabatic_init(fileUnit) IO_error, & IO_timeStamp, & IO_EOF + use config, only: & + material_partHomogenization use material, only: & thermal_type, & thermal_typeInstance, & @@ -76,8 +78,7 @@ subroutine thermal_adiabatic_init(fileUnit) thermalMapping, & thermal_initialT, & temperature, & - temperatureRate, & - material_partHomogenization + temperatureRate implicit none integer(pInt), intent(in) :: fileUnit diff --git a/src/thermal_conduction.f90 b/src/thermal_conduction.f90 index 151eb7aa3..16497040b 100644 --- a/src/thermal_conduction.f90 +++ b/src/thermal_conduction.f90 @@ -77,7 +77,8 @@ subroutine thermal_conduction_init(fileUnit) thermalMapping, & thermal_initialT, & temperature, & - temperatureRate, & + temperatureRate + use config, only: & material_partHomogenization implicit none diff --git a/src/thermal_isothermal.f90 b/src/thermal_isothermal.f90 index 68e09de8c..fb518fe24 100644 --- a/src/thermal_isothermal.f90 +++ b/src/thermal_isothermal.f90 @@ -27,6 +27,7 @@ subroutine thermal_isothermal_init() use IO, only: & IO_timeStamp use material + use config implicit none integer(pInt) :: & diff --git a/src/vacancyflux_cahnhilliard.f90 b/src/vacancyflux_cahnhilliard.f90 index e40772d11..cde2cb233 100644 --- a/src/vacancyflux_cahnhilliard.f90 +++ b/src/vacancyflux_cahnhilliard.f90 @@ -91,9 +91,10 @@ subroutine vacancyflux_cahnhilliard_init(fileUnit) vacancyfluxMapping, & vacancyConc, & vacancyConcRate, & - vacancyflux_initialCv, & - material_partHomogenization, & - material_partPhase + vacancyflux_initialCv + use config, only: & + material_partPhase, & + material_partHomogenization implicit none integer(pInt), intent(in) :: fileUnit diff --git a/src/vacancyflux_isochempot.f90 b/src/vacancyflux_isochempot.f90 index f98379eba..761a0ba22 100644 --- a/src/vacancyflux_isochempot.f90 +++ b/src/vacancyflux_isochempot.f90 @@ -74,7 +74,8 @@ subroutine vacancyflux_isochempot_init(fileUnit) vacancyfluxMapping, & vacancyConc, & vacancyConcRate, & - vacancyflux_initialCv, & + vacancyflux_initialCv + use config, only: & material_partHomogenization implicit none diff --git a/src/vacancyflux_isoconc.f90 b/src/vacancyflux_isoconc.f90 index 470560206..135509aa1 100644 --- a/src/vacancyflux_isoconc.f90 +++ b/src/vacancyflux_isoconc.f90 @@ -27,6 +27,7 @@ subroutine vacancyflux_isoconc_init() use IO, only: & IO_timeStamp use material + use config implicit none integer(pInt) :: &