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DAMASK_EICMD
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223031012:Working_beta
223031012:Testing-2
223031012:Testing
223031012:Working
223031012:release
223031012:v3.0.0-alpha7
223031012:v3.0.0-alpha6
223031012:v3.0.0-alpha5
223031012:v3.0.0-alpha4
223031012:v3.0.0-alpha3
223031012:v3.0.0-alpha2
223031012:v3.0.0-alpha
223031012:v2.0.3
223031012:v2.0.2
223031012:v2.0.1
223031012:v2.0.0
223031012:revision3813
223031012:revision3108
223031012:revision3062
223031012:revision2689
223031012:revision2555
223031012:revision2174
223031012:revision1955
223031012:revision1924
223031012:revision1
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compare: 223031012:v3.0.0-alpha2
Branches Tags
223031012:Testing-2
223031012:Working_beta
223031012:Testing
223031012:Working
223031012:release
223031012:v3.0.0-alpha7
223031012:v3.0.0-alpha6
223031012:v3.0.0-alpha5
223031012:v3.0.0-alpha4
223031012:v3.0.0-alpha3
223031012:v3.0.0-alpha2
223031012:v3.0.0-alpha
223031012:v2.0.3
223031012:v2.0.2
223031012:v2.0.1
223031012:v2.0.0
223031012:revision3813
223031012:revision3108
223031012:revision3062
223031012:revision2689
223031012:revision2555
223031012:revision2174
223031012:revision1955
223031012:revision1924
223031012:revision1

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11
.gitattributes vendored
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@ -9,15 +9,10 @@
*.hdf5 binary
*.pdf binary
*.dream3d binary
*.pbz2 binary
# ignore files from MSC.Marc in language statistics
install/MarcMentat/** linguist-vendored
src/Marc/include/* linguist-vendored
install/MarcMentat/MSC_modifications.py linguist-vendored=false
installation/mods_MarcMentat/20*/* linguist-vendored
src/marc/include/* linguist-vendored
# ignore reference files for tests in language statistics
python/tests/resources/** linguist-vendored
# ignore deprecated scripts
processing/legacy/** linguist-vendored
python/tests/reference/* linguist-vendored

166
.github/workflows/Fortran.yml vendored
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@ -1,166 +0,0 @@
name: Grid and Mesh Solver
on: [push]
env:
PETSC_VERSION: '3.20.5'
HOMEBREW_NO_ANALYTICS: 'ON' # Make Homebrew installation a little quicker
HOMEBREW_NO_AUTO_UPDATE: 'ON'
HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: 'ON'
HOMEBREW_NO_GITHUB_API: 'ON'
HOMEBREW_NO_INSTALL_CLEANUP: 'ON'
jobs:
gcc_ubuntu:
runs-on: ubuntu-22.04
strategy:
matrix:
gcc_v: [9, 10, 11, 12, 13]
fail-fast: false
env:
GCC_V: ${{ matrix.gcc_v }}
steps:
- uses: actions/checkout@v3
- name: GCC - Install
run: |
sudo add-apt-repository ppa:ubuntu-toolchain-r/test
sudo apt-get update
sudo apt-get install -y gcc-${GCC_V} gfortran-${GCC_V} g++-${GCC_V}
sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-${GCC_V} 100 \
--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${GCC_V} \
--slave /usr/bin/g++ g++ /usr/bin/g++-${GCC_V} \
--slave /usr/bin/gcov gcov /usr/bin/gcov-${GCC_V}
- name: PETSc - Cache download
id: petsc-download
uses: actions/cache@v3
with:
path: download
key: petsc-${{ env.PETSC_VERSION }}.tar.gz
- name: PETSc - Download
if: steps.petsc-download.outputs.cache-hit != 'true'
run: |
wget -q https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
- name: PETSc - Prepare
run: |
tar -xf download/petsc-${PETSC_VERSION}.tar.gz -C .
export PETSC_DIR=${PWD}/petsc-${PETSC_VERSION}
export PETSC_ARCH=gcc${GCC_V}
printenv >> $GITHUB_ENV
- name: PETSc - Cache Installation
id: petsc-install
uses: actions/cache@v3
with:
path: petsc-${{ env.PETSC_VERSION }}
key: petsc-${{ env.PETSC_VERSION }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }}
- name: PETSc - Installation
run: |
cd petsc-${PETSC_VERSION}
./configure --with-fc=gfortran --with-cc=gcc --with-cxx=g++ \
--download-openmpi --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib \
--with-mpi-f90module-visibility=1
make all
- name: DAMASK - Compile
run: |
cmake -B build/grid -DDAMASK_SOLVER=grid -DCMAKE_INSTALL_PREFIX=${PWD}
cmake --build build/grid --parallel
cmake --install build/grid
cmake -B build/mesh -DDAMASK_SOLVER=mesh -DCMAKE_INSTALL_PREFIX=${PWD}
cmake --build build/mesh --parallel
cmake --install build/mesh
- name: DAMASK - Run
run: |
./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -m material.yaml -w examples/grid
./bin/DAMASK_mesh -l tensionZ_3g.yaml -g cube_3grains.msh -m material.yaml -w examples/mesh
intel:
runs-on: ubuntu-22.04
strategy:
fail-fast: false
steps:
- uses: actions/checkout@v3
- name: Intel - Install
run: |
sudo apt-get remove -y \
'^aspnetcore-runtime.*' '^clang.*' '^dotnet.*' '^gfortran.*' '^mono.*' '^llvm.*' '^ruby.*' '^r-cran.*' '^r-base.*' '^dotnet.*' '^apache2.*'
sudo apt-get autoremove -y
wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB \
| gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" \
| sudo tee /etc/apt/sources.list.d/oneAPI.list
sudo apt-get update
sudo apt-get install \
intel-basekit \
intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-compiler-fortran \
intel-oneapi-openmp intel-oneapi-mkl-devel
source /opt/intel/oneapi/setvars.sh
printenv >> $GITHUB_ENV
- name: PETSc - Cache download
id: petsc-download
uses: actions/cache@v3
with:
path: download
key: petsc-${{ env.PETSC_VERSION }}.tar.gz
- name: PETSc - Download
if: steps.petsc-download.outputs.cache-hit != 'true'
run: |
wget -q https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
- name: PETSc - Prepare
run: |
tar -xf download/petsc-${PETSC_VERSION}.tar.gz -C .
sed -i "1800s/if not os.path.isfile(os.path.join(self.packageDir,self.configureName)):/if True:/g" \
./petsc-${PETSC_VERSION}/config/BuildSystem/config/package.py
export PETSC_DIR=${PWD}/petsc-${PETSC_VERSION}
export PETSC_ARCH=intel
printenv >> $GITHUB_ENV
- name: PETSc - Cache installation
id: petsc-install
uses: actions/cache@v3
with:
path: petsc-${{ env.PETSC_VERSION }}
key: petsc-${{ env.PETSC_VERSION }}-intel-${{ hashFiles('**/petscversion.h') }}
- name: PETSc - Install
run: |
cd petsc-${PETSC_VERSION}
./configure \
--with-fc=mpiifx \
--with-cc=mpiicx \
--with-cxx=mpiicpx \
--download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
make all
- name: DAMASK - Compile
run: |
cmake -B build/grid -DDAMASK_SOLVER=grid -DCMAKE_INSTALL_PREFIX=${PWD}
cmake --build build/grid --parallel
cmake --install build/grid
cmake -B build/mesh -DDAMASK_SOLVER=mesh -DCMAKE_INSTALL_PREFIX=${PWD}
cmake --build build/mesh --parallel
cmake --install build/mesh
- name: DAMASK - Run
run: |
./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -m material.yaml -w examples/grid
./bin/DAMASK_mesh -l tensionZ_3g.yaml -g cube_3grains.msh -m material.yaml -w examples/mesh

83
.github/workflows/Python.yml vendored
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@ -1,83 +0,0 @@
name: Processing Tools
on: [push]
jobs:
pip:
runs-on: ${{ matrix.os }}
strategy:
matrix:
python-version: ['3.8', '3.9', '3.10', '3.11', '3.12']
os: [ubuntu-latest, macos-latest, windows-latest]
fail-fast: false
steps:
- uses: actions/checkout@v3
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install pytest pandas scipy h5py vtk matplotlib pyyaml build
- name: Strip git hash (Unix)
if: runner.os != 'Windows'
run: |
export VERSION=$(cat VERSION)
echo ${VERSION%-*} > VERSION
- name: Strip git hash (Windows)
if: runner.os == 'Windows'
run: |
$VERSION = Get-Content VERSION -first 1
$VERSION,$_ = $VERSION -Split '-g',2,"simplematch"
$VERSION | Out-File VERSION
- name: Build and Install
run: |
cd python
python -m build
python -m pip install dist/*.whl
python -c 'import damask;print(damask.__version__)'
- name: Install and run unit tests (Unix)
if: runner.os != 'Windows'
run: |
python -m pip install ./python --no-deps -vv
COLUMNS=256 pytest python
- name: Install and run unit tests (Windows)
if: runner.os == 'Windows'
run: |
python -m pip install ./python --no-deps -vv
pytest python -k 'not XDMF'
apt:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- name: Install pytest
run: |
python -m pip install --upgrade pip
pip install pytest
- name: Install dependencies
# https://github.com/actions/virtual-environments/issues/4790
run: >
sudo apt-get update &&
sudo apt-get remove mysql* &&
sudo apt-get install python3-pandas python3-scipy python3-h5py python3-vtk9 python3-matplotlib python3-yaml -y
- name: Run unit tests
run: |
export PYTHONPATH=${PWD}/python
COLUMNS=256 pytest python

1
.gitignore vendored
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@ -2,5 +2,6 @@
*~
.DS_Store
bin
PRIVATE
build
system_report.txt

522
.gitlab-ci.yml
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@ -1,289 +1,399 @@
---
stages:
- prepare
- prepareAll
- python
- deprecated
- compile
- fortran
- statistics
- finalize
- grid
- marc
- performance
- createPackage
- createDocumentation
- saveDocumentation
- updateMaster
- clean
- releaseLock
###################################################################################################
default:
before_script:
- ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
- source env/DAMASK.sh
- export PATH=${TESTROOT}/bin:${PATH}
- if [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue)x == 'x' ];
then echo $CI_PIPELINE_ID >> $LOCAL_HOME/GitLabCI.queue;
fi
- while [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue) != 1 ];
do sleep 5m;
echo -e "Currently queued pipelines:\n$(cat $LOCAL_HOME/GitLabCI.queue)\n";
done
- source $DAMASKROOT/env/DAMASK.sh
- cd $DAMASKROOT/PRIVATE/testing
- echo Job start:" $(date)"
###################################################################################################
after_script:
- echo Job end:" $(date)"
###################################################################################################
variables:
# ===============================================================================================
# GitLab Settings
# ===============================================================================================
GIT_SUBMODULE_STRATEGY: normal
GIT_SUBMODULE_STRATEGY: none
# ===============================================================================================
# Shortcut names
# ===============================================================================================
TESTROOT: "$LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID"
DAMASKROOT: "$LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID/DAMASK"
TESTROOT: "$LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID/tests"
# ===============================================================================================
# Names of module files to load
# ===============================================================================================
# ++++++++++++ Compiler +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
COMPILER_GNU: "Compiler/GNU/10"
COMPILER_INTELLLVM: "Compiler/oneAPI/2022.0.1 Libraries/IMKL/2022.0.1"
COMPILER_INTEL: "Compiler/Intel/2022.0.1 Libraries/IMKL/2022.0.1"
IntelCompiler19_1: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
GNUCompiler10: "Compiler/GNU/10"
# ------------ Defaults ----------------------------------------------
IntelCompiler: "$IntelCompiler19_1"
GNUCompiler: "$GNUCompiler10"
# ++++++++++++ MPI ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
MPI_GNU: "MPI/GNU/10/OpenMPI/4.1.2"
MPI_INTELLLVM: "MPI/oneAPI/2022.0.1/IntelMPI/2021.5.0"
MPI_INTEL: "MPI/Intel/2022.0.1/IntelMPI/2021.5.0"
IMPI2020Intel19_1: "MPI/Intel/19.1.2/IntelMPI/2019"
OMPI4_0GNU10: "MPI/GNU/10/OpenMPI/4.0.5"
# ------------ Defaults ----------------------------------------------
MPI_Intel: "$IMPI2020Intel19_1"
MPI_GNU: "$OMPI4_0GNU10"
# ++++++++++++ PETSc ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
PETSC_GNU: "Libraries/PETSc/3.16.4/GNU-10-OpenMPI-4.1.2"
PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
PETSC_INTEL: "Libraries/PETSc/3.16.5/Intel-2022.0.1-IntelMPI-2021.5.0"
# ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
MSC: "FEM/MSC/2023.4"
IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
HDF5Marc: "HDF5/1.12.2/Intel-19.1.2"
PETSc3_14_0IMPI2020Intel19_1: "Libraries/PETSc/3.14.0/Intel-19.1.2-IntelMPI-2019"
PETSc3_14_0OMPI4_0GNU10: "Libraries/PETSc/3.14.0/GNU-10-OpenMPI-4.0.5"
# ------------ Defaults ----------------------------------------------
PETSc_Intel: "$PETSc3_14_0IMPI2020Intel19_1"
PETSc_GNU: "$PETSc3_14_0OMPI4_0GNU10"
# ++++++++++++ commercial FEM ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
MSC2020: "FEM/MSC/2020"
# ------------ Defaults ----------------------------------------------
MSC: "$MSC2020"
IntelMarc: "$IntelCompiler19_1"
HDF5Marc: "HDF5/1.12.0/Intel-19.1.2"
###################################################################################################
create_testroot:
stage: prepare
checkout:
stage: prepareAll
before_script:
- ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
- echo Job start:" $(date)"
- echo $CI_PIPELINE_ID >> $LOCAL_HOME/GitLabCI.queue
- while [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue) != 1 ];
do sleep 5m;
echo -e "Currently queued pipelines:\n$(cat $LOCAL_HOME/GitLabCI.queue)\n";
done
script:
- mkdir -p ${TESTROOT}
- mkdir -p $DAMASKROOT
- mkdir -p $TESTROOT
- cd $DAMASKROOT
- git clone -q git@magit1.mpie.de:damask/DAMASK.git .
- git checkout $CI_COMMIT_SHA
- git submodule update --init
- source env/DAMASK.sh
- make processing
except:
- master
- release
###################################################################################################
setuptools:
Pytest_python:
stage: python
script:
- sed -i 's/-[[:digit:]]*-.*//' VERSION
- cd python
- python3 -m build --wheel --no-isolation
pytest:
stage: python
script:
- cd python
- pytest --basetemp ${TESTROOT}/python -v --cov
- coverage report --fail-under=90 --show-missing
mypy:
stage: python
script:
- cd python
- mypy damask
- cd $DAMASKROOT/python
- pytest --basetemp=${TESTROOT}/python -v
except:
- master
- release
###################################################################################################
unittest_GNU_DEBUG:
Pre_SeedGeneration:
stage: deprecated
script: PreProcessing_SeedGeneration/test.py
except:
- master
- release
Pre_GeomGeneration:
stage: deprecated
script: PreProcessing_GeomGeneration/test.py
except:
- master
- release
Pre_GeomModification:
stage: deprecated
script: PreProcessing_GeomModification/test.py
except:
- master
- release
Pre_General:
stage: deprecated
script: PreProcessing/test.py
except:
- master
- release
Post_General:
stage: deprecated
script: PostProcessing/test.py
except:
- master
- release
Post_GeometryReconstruction:
stage: deprecated
script: spectral_geometryReconstruction/test.py
except:
- master
- release
Post_addCurl:
stage: deprecated
script: addCurl/test.py
except:
- master
- release
Post_addDivergence:
stage: deprecated
script: addDivergence/test.py
except:
- master
- release
Post_addGradient:
stage: deprecated
script: addGradient/test.py
except:
- master
- release
Post_OrientationAverageMisorientation:
stage: deprecated
script:
- OrientationAverageMisorientation/test.py
except:
- master
- release
###################################################################################################
compile_grid_Intel:
stage: compile
script:
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
- TEMPDIR=$(mktemp -d)
- cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
- cmake --build ${TEMPDIR} --target install
- cd ${TEMPDIR}
- ./bin/DAMASK_test
- find -name \*.gcda -not -path "**/test/*" | xargs gcov
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- cd pytest
- pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_Intel
except:
- master
- release
unittest_GNU_RELEASE:
compile_mesh_Intel:
stage: compile
script:
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
- TEMPDIR=$(mktemp -d)
- cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
- cmake --build ${TEMPDIR} --target install
- cd ${TEMPDIR}
- ./bin/DAMASK_test
- find -name \*.gcda -not -path "**/test/*" | xargs gcov
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- cd pytest
- pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_Intel
except:
- master
- release
unittest_GNU_PERFORMANCE:
compile_grid_GNU:
stage: compile
script:
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
- TEMPDIR=$(mktemp -d)
- cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=PERFORMANCE -DBUILDCMD_POST=-coverage
- cmake --build ${TEMPDIR} --target install
- cd ${TEMPDIR}
- ./bin/DAMASK_test
- find -name \*.gcda -not -path "**/test/*" | xargs gcov
- module load $GNUCompiler $MPI_GNU $PETSc_GNU
- cd pytest
- pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_GNU
except:
- master
- release
grid_GNU:
compile_mesh_GNU:
stage: compile
script:
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_GNU
- module load $GNUCompiler $MPI_GNU $PETSc_GNU
- cd pytest
- pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_GNU
except:
- master
- release
mesh_GNU:
stage: compile
script:
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU
grid_GNU-64bit:
stage: compile
script:
- module load Compiler/GNU/10 Libraries/PETSc/3.16.4/64bit
- cd PRIVATE/testing/pytest
- pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_GNU-64bit
mesh_GNU-64bit:
stage: compile
script:
- module load Compiler/GNU/10 Libraries/PETSc/3.16.4/64bit
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU-64bit
grid_IntelLLVM:
stage: compile
script:
- module load ${COMPILER_INTELLLVM} ${MPI_INTELLLVM} ${PETSC_INTELLLVM}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_IntelLLVM
mesh_IntelLLVM:
stage: compile
script:
- module load ${COMPILER_INTELLLVM} ${MPI_INTELLLVM} ${PETSC_INTELLLVM}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_IntelLLVM
grid_Intel:
stage: compile
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_Intel
mesh_Intel:
stage: compile
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_Intel
Marc_Intel:
compile_MARC:
stage: compile
script:
- module load $IntelMarc $HDF5Marc $MSC
- cd PRIVATE/testing/pytest
- pytest -k 'compile and Marc' --basetemp ${TESTROOT}/compile_Marc
- cd pytest
- pytest -k 'compile and Marc' --basetemp=${TESTROOT}/compile_Marc
except:
- master
- release
setup_grid:
stage: compile
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd $(mktemp -d)
- cmake -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- BUILD_DIR=$(mktemp -d)
- cd ${BUILD_DIR}
- cmake -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${DAMASKROOT} ${DAMASKROOT}
- make -j2 all install
except:
- master
- release
setup_mesh:
stage: compile
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd $(mktemp -d)
- cmake -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- BUILD_DIR=$(mktemp -d)
- cd ${BUILD_DIR}
- cmake -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${DAMASKROOT} ${DAMASKROOT}
- make -j2 all install
except:
- master
- release
setup_Marc:
stage: compile
###################################################################################################
Pytest_grid:
stage: grid
script:
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- cd pytest
- pytest -k 'not compile' --basetemp=${TESTROOT}/fortran -v
except:
- master
- release
Thermal:
stage: grid
script: Thermal/test.py
except:
- master
- release
Nonlocal_Damage_DetectChanges:
stage: grid
script: Nonlocal_Damage_DetectChanges/test.py
except:
- master
- release
Plasticity_DetectChanges:
stage: grid
script: Plasticity_DetectChanges/test.py
except:
- master
- release
Phenopowerlaw_singleSlip:
stage: grid
script: Phenopowerlaw_singleSlip/test.py
except:
- master
- release
###################################################################################################
J2_plasticBehavior:
stage: marc
script:
- module load $IntelMarc $HDF5Marc $MSC
- cd $(mktemp -d)
- cp ${CI_PROJECT_DIR}/examples/Marc/* .
- python3 -c "import damask;damask.solver.Marc().submit_job('r-value','texture',True,'h')"
- mkdir -p ${TESTROOT}/src/Marc
- mv ${CI_PROJECT_DIR}/src/Marc/DAMASK_Marc.marc ${TESTROOT}/src/Marc
- J2_plasticBehavior/test.py
except:
- master
- release
Marc_elementLib:
stage: marc
script:
- module load $IntelMarc $HDF5Marc $MSC
- Marc_elementLib/test.py
except:
- master
- release
###################################################################################################
open-source:
stage: fortran
SpectralRuntime:
stage: performance
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'not compile and not Marc' -m 'not cifail' --basetemp ${TESTROOT}/open-source -v
Marc:
stage: fortran
script:
- cd PRIVATE/testing/pytest
- pytest -k 'not compile and Marc' -m 'not cifail' --damask-root=${TESTROOT} --basetemp ${TESTROOT}/Marc -v
# Needs closer look
# Phenopowerlaw_singleSlip:
# stage: fortran
# script: Phenopowerlaw_singleSlip/test.py
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- cd $DAMASKROOT
- make clean grid processing OPTIMIZATION=AGGRESSIVE
- cd $LOCAL_HOME/performance # location of old results
- git checkout . # undo any changes (i.e. run time data from non-development branch)
- cd $DAMASKROOT/PRIVATE/testing
- SpectralAll_runtime/test.py -d $LOCAL_HOME/performance
except:
- master
- release
###################################################################################################
grid_performance:
stage: statistics
before_script:
- ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
- source env/DAMASK.sh
- echo Job start:" $(date)"
createTar:
stage: createPackage
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd $(mktemp -d)
- cmake -DOPTIMIZATION=AGGRESSIVE -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=./ ${CI_PROJECT_DIR}
- make -j2 all install
- export PATH=${PWD}/bin:${PATH}
- cd $(mktemp -d)
- git clone -q git@git.damask.mpie.de:damask/statistics.git .
- ./measure_performance.py --input_dir ${CI_PROJECT_DIR}/examples/grid --tag ${CI_COMMIT_SHA}
- >
if [ ${CI_COMMIT_BRANCH} == development ]; then
git add performance.txt
git commit -m ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}
git push
fi
- $DAMASKROOT/PRIVATE/releasing/deployMe.sh $CI_COMMIT_SHA
except:
- master
- release
###################################################################################################
update_plots:
stage: finalize
Python:
stage: createDocumentation
script:
- cd $(mktemp -d)
- git clone -q git@git.damask.mpie.de:damask/statistics.git .
- ./plot_commithistory.py --color green -n 5 -N 100
- ./plot_commithistory.py --color green -n 5 -N 1000
- ./plot_commithistory.py --color green -n 5 -N 10000
- scp -r ./commits_*.html damask.mpie.de:~/
- ssh damask.mpie.de "./update_statistics_commits.sh"
- ./plot_performance.py --template=xgridoff
- scp -r ./runtime.html ./memory.html damask.mpie.de:~/
- ssh damask.mpie.de "./update_statistics_performance.sh"
- echo 'tbd one matesting1'
except:
- master
- release
##################################################################################################
backupData:
stage: saveDocumentation
script:
- cd $LOCAL_HOME/performance # location of new runtime results
- git commit -am"${CI_PIPELINE_ID}_${CI_COMMIT_SHA}"
- mkdir $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}
- mv $LOCAL_HOME/performance/time.png $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}/
- mv $LOCAL_HOME/performance/memory.png $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}/
only:
- development
update_revision:
stage: finalize
before_script:
- ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
- echo Job start:" $(date)"
##################################################################################################
mergeIntoMaster:
stage: updateMaster
script:
- cd $(mktemp -d)
- git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
- cd $DAMASKROOT
- export TESTEDREV=$(git describe) # might be detached from development branch
- echo $TESTEDREV > VERSION
- git commit VERSION -m "[skip ci] updated version information after successful test of $TESTEDREV"
- export UPDATEDREV=$(git describe) # tested state + 1 commit
- git checkout master
- git merge $UPDATEDREV -s recursive -X ours # conflicts occur only for inconsistent state
- git push origin master # master is now tested version and has updated VERSION file
- git checkout development
- git pull
- export VERSION=$(git describe ${CI_COMMIT_SHA})
- echo ${VERSION:1} > VERSION
- >
git diff-index --quiet HEAD ||
git commit VERSION -m "[skip ci] updated version information after successful test of $VERSION"
- if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push --atomic --no-verify origin HEAD:development HEAD:master; fi
- git merge master -s recursive -X ours -m "[skip ci] Merge branch 'master' into development" # only possible conflict is in VERSION file
- git push origin development # development is unchanged (as master is based on it) but has updated VERSION file
only:
- development
###################################################################################################
removeData:
stage: clean
before_script:
- echo "Removing data and lock of pipeline $CI_PIPELINE_ID"
script:
- rm -rf $LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID
- sed -i "/$CI_PIPELINE_ID/d" $LOCAL_HOME/GitLabCI.queue # in case pipeline was manually (web GUI) restarted and releaseLock was performed already
except:
- master
- release
###################################################################################################
removeLock:
stage: releaseLock
before_script:
- echo "Removing lock of pipeline $CI_PIPELINE_ID"
when: always
script: sed -i "/$CI_PIPELINE_ID/d" $LOCAL_HOME/GitLabCI.queue
except:
- master
- release

3
.gitmodules vendored
View File

@ -1,5 +1,4 @@
[submodule "PRIVATE"]
path = PRIVATE
url = ../PRIVATE.git
branch = development
shallow = true
branch = master

216
CMakeLists.txt
View File

@ -1,73 +1,137 @@
cmake_minimum_required(VERSION 3.12.0)
include(FindPkgConfig REQUIRED)
########################################################################################
# Compiler options for building DAMASK
cmake_minimum_required (VERSION 3.10.0 FATAL_ERROR)
if(DEFINED ENV{PETSC_DIR})
message("PETSC_DIR:\n$ENV{PETSC_DIR}\n")
else()
#---------------------------------------------------------------------------------------
# Find PETSc from system environment
set(PETSC_DIR $ENV{PETSC_DIR})
if (PETSC_DIR STREQUAL "")
message (FATAL_ERROR "PETSc location (PETSC_DIR) is not defined")
endif ()
# Dummy project to determine compiler names and version
project(Prerequisites LANGUAGES)
set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig:$ENV{PKG_CONFIG_PATH}")
pkg_check_modules(PETSC_MIN REQUIRED PETSc>=3.12.0 QUIET) #CMake does not support version range
pkg_check_modules(PETSC REQUIRED PETSc<3.21.0)
set (petsc_conf_variables "${PETSC_DIR}/lib/petsc/conf/variables")
set (petsc_conf_rules "${PETSC_DIR}/lib/petsc/conf/rules" )
pkg_get_variable(CMAKE_Fortran_COMPILER PETSc fcompiler)
pkg_get_variable(CMAKE_C_COMPILER PETSc ccompiler)
# Use existing variables from PETSc
# https://github.com/jedbrown/cmake-modules/blob/master/FindPETSc.cmake
# Solver determines name of project
string(TOUPPER "${DAMASK_SOLVER}" DAMASK_SOLVER_UPPER)
string(TOLOWER "${DAMASK_SOLVER}" DAMASK_SOLVER_LOWER)
if("${DAMASK_SOLVER_UPPER}" MATCHES "^(GRID|MESH|TEST)$")
project("damask-${DAMASK_SOLVER_LOWER}" HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
# Generate a temporary makefile to probe the PETSc configuration
# This file will be deleted once the settings from PETSc are parsed into CMake
exec_program (mktemp ARGS -d OUTPUT_VARIABLE TEMPDIR)
set (petsc_config_makefile "${TEMPDIR}/Makefile.petsc")
file (WRITE
"${petsc_config_makefile}"
"## This file was auto generated by CMake
# PETSC_DIR = ${PETSC_DIR}
SHELL = /bin/sh
include ${petsc_conf_rules}
include ${petsc_conf_variables}
INCLUDE_DIRS := \${PETSC_FC_INCLUDES}
LIBRARIES := \${PETSC_WITH_EXTERNAL_LIB}
COMPILERF := \${FC}
COMPILERC := \${CC}
LINKERNAME := \${FLINKER}
includes:
\t@echo \${INCLUDE_DIRS}
extlibs:
\t@echo \${LIBRARIES}
compilerf:
\t@echo \${COMPILERF}
compilerc:
\t@echo \${COMPILERC}
linker:
\t@echo \${LINKERNAME}
")
# CMake will execute each target in the ${petsc_config_makefile}
# to acquire corresponding PETSc Variables.
find_program (MAKE_EXECUTABLE NAMES gmake make)
# Find the PETSc includes directory settings
execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "includes"
RESULT_VARIABLE PETSC_INCLUDES_RETURN
OUTPUT_VARIABLE petsc_includes
OUTPUT_STRIP_TRAILING_WHITESPACE)
# Find the PETSc external linking directory settings
# required for final linking, must be appended after the executable
execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "extlibs"
RESULT_VARIABLE PETSC_EXTERNAL_LIB_RETURN
OUTPUT_VARIABLE petsc_external_lib
OUTPUT_STRIP_TRAILING_WHITESPACE)
# PETSc specified fortran compiler
execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "compilerf"
RESULT_VARIABLE PETSC_MPIFC_RETURN
OUTPUT_VARIABLE PETSC_MPIFC
OUTPUT_STRIP_TRAILING_WHITESPACE)
# PETSc specified C compiler
execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "compilerc"
RESULT_VARIABLE PETSC_MPICC_RETURN
OUTPUT_VARIABLE PETSC_MPICC
OUTPUT_STRIP_TRAILING_WHITESPACE)
# PETSc specified linker (Fortran compiler + PETSc linking flags)
execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "linker"
RESULT_VARIABLE PETSC_LINKER_RETURN
OUTPUT_VARIABLE PETSC_LINKER
OUTPUT_STRIP_TRAILING_WHITESPACE)
# Remove temporary makefile, no need to keep it anymore.
file (REMOVE_RECURSE ${TEMPDIR})
# Remove duplicate compiler and linker flags
string (REGEX MATCHALL "-I([^\" ]+)" TMP_LIST "${petsc_includes}")
list (REMOVE_DUPLICATES TMP_LIST)
foreach (dir ${TMP_LIST})
set (PETSC_INCLUDES "${PETSC_INCLUDES} ${dir}")
endforeach (dir)
string (REGEX MATCHALL "-[lLW]([^\" ]+)" TMP_LIST "${petsc_external_lib}")
list (REMOVE_DUPLICATES TMP_LIST)
foreach (exlib ${TMP_LIST})
set (PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB} ${exlib}")
endforeach (exlib)
message ("Found PETSC_DIR:\n${PETSC_DIR}\n" )
message ("Found PETSC_INCLUDES:\n${PETSC_INCLUDES}\n" )
message ("Found PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
message ("Found PETSC_LINKER:\n${PETSC_LINKER}\n" )
message ("Found MPI Fortran Compiler:\n${PETSC_MPIFC}\n" )
message ("Found MPI C Compiler:\n${PETSC_MPICC}\n" )
# set compiler commands to match PETSc (needs to be done before defining the project)
# https://cmake.org/Wiki/CMake_FAQ#How_do_I_use_a_different_compiler.3F
set (CMAKE_Fortran_COMPILER "${PETSC_MPIFC}")
set (CMAKE_C_COMPILER "${PETSC_MPICC}")
#---------------------------------------------------------------------------------------
# Now start to care about DAMASK
# DAMASK solver defines project to build
string(TOLOWER ${DAMASK_SOLVER} DAMASK_SOLVER)
if (DAMASK_SOLVER STREQUAL "grid")
project (damask-grid Fortran C)
add_definitions (-DGrid)
message ("Building Grid Solver\n")
elseif (DAMASK_SOLVER STREQUAL "mesh")
project (damask-mesh Fortran C)
add_definitions (-DMesh)
message ("Building Mesh Solver\n")
else ()
message(FATAL_ERROR "Invalid solver: DAMASK_SOLVER=${DAMASK_SOLVER}")
endif()
add_definitions("-D${DAMASK_SOLVER_UPPER}")
set(CMAKE_Fortran_PREPROCESS "ON") # works only for CMake >= 3.18
# EXPERIMENTAL: This might help to detect HDF5 and FFTW3 in the future if PETSc is not aware of them
set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/externalpackages:$ENV{PKG_CONFIG_PATH}")
pkg_check_modules(HDF5 hdf5)
pkg_check_modules(FFTW3 fftw3)
pkg_check_modules(fYAML libfyaml)
pkg_check_modules(zlib zlib)
file(STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION)
message("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
add_definitions(-DPETSC)
add_definitions(-DDAMASKVERSION="${DAMASK_VERSION}")
add_definitions(-DCMAKE_SYSTEM="${CMAKE_SYSTEM}")
if(PETSC_VERSION VERSION_EQUAL 3.17.0)
add_definitions("-DCHKERRQ=PetscCall")
message (FATAL_ERROR "Build target (DAMASK_SOLVER) is not defined")
endif ()
list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
if (CMAKE_BUILD_TYPE STREQUAL "")
set (CMAKE_BUILD_TYPE "RELEASE")
endif ()
string(TOUPPER "${CMAKE_BUILD_TYPE}" CMAKE_BUILD_TYPE)
# Predefined sets for OPTIMIZATION/OPENMP based on BUILD_TYPE
if (CMAKE_BUILD_TYPE STREQUAL "DEBUG" OR CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
set (DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
set (PARALLEL "OFF")
set(OPTI "DEBUG")
set (OPTI "OFF")
elseif (CMAKE_BUILD_TYPE STREQUAL "RELEASE")
set (PARALLEL "ON")
set (OPTI "DEFENSIVE")
elseif(CMAKE_BUILD_TYPE STREQUAL "DEBUGRELEASE")
set(DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
set(PARALLEL "ON")
set(OPTI "DEFENSIVE")
elseif (CMAKE_BUILD_TYPE STREQUAL "PERFORMANCE")
set (PARALLEL "ON")
set (OPTI "AGGRESSIVE")
else()
message(FATAL_ERROR "Invalid build type: CMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}")
endif ()
# $OPTIMIZATION takes precedence over $BUILD_TYPE defaults
@ -89,35 +153,30 @@ if(CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
set (BUILDCMD_POST "${BUILDCMD_POST} -fsyntax-only")
endif ()
# Parse DAMASK version from VERSION file
find_program (CAT_EXECUTABLE NAMES cat)
execute_process (COMMAND ${CAT_EXECUTABLE} ${PROJECT_SOURCE_DIR}/VERSION
RESULT_VARIABLE DAMASK_VERSION_RETURN
OUTPUT_VARIABLE DAMASK_V
OUTPUT_STRIP_TRAILING_WHITESPACE)
add_definitions (-DDAMASKVERSION="${DAMASK_V}")
if (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
set(Fortran_COMPILER_VERSION_MIN 9.1)
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
set(Fortran_COMPILER_VERSION_MIN 19)
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "IntelLLVM")
set(Fortran_COMPILER_VERSION_MIN 19)
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "LLVMFlang")
set(Fortran_COMPILER_VERSION_MIN 19)
# definition of other macros
add_definitions (-DPETSc)
if (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
include (Compiler-Intel)
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
include (Compiler-GNU)
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "PGI")
include (Compiler-PGI)
else ()
message(FATAL_ERROR "Compiler '${CMAKE_Fortran_COMPILER_ID}' not supported")
endif()
if(CMAKE_Fortran_COMPILER_VERSION VERSION_LESS Fortran_COMPILER_VERSION_MIN)
message(FATAL_ERROR "Version '${CMAKE_Fortran_COMPILER_VERSION}' of '${CMAKE_Fortran_COMPILER_ID}' is not supported")
message (FATAL_ERROR "Compiler type (CMAKE_Fortran_COMPILER_ID) not recognized")
endif ()
list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
include("Compiler-${CMAKE_Fortran_COMPILER_ID}")
file(STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_EXTERNAL_LIB REGEX "PETSC_EXTERNAL_LIB_BASIC = .*$?")
string(REPLACE "PETSC_EXTERNAL_LIB_BASIC = " "" PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
message("PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
file(STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_INCLUDES REGEX "PETSC_FC_INCLUDES = .*$?")
string(REPLACE "PETSC_FC_INCLUDES = " "" PETSC_INCLUDES "${PETSC_INCLUDES}")
message("PETSC_INCLUDES:\n${PETSC_INCLUDES}\n")
set(CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS}")
set(CMAKE_Fortran_LINK_EXECUTABLE "${BUILDCMD_PRE} ${CMAKE_Fortran_COMPILER} ${OPENMP_FLAGS} ${OPTIMIZATION_FLAGS} ${LINKER_FLAGS}")
set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS} ${PRECISION_FLAGS}")
set (CMAKE_Fortran_LINK_EXECUTABLE "${BUILDCMD_PRE} ${PETSC_LINKER} ${OPENMP_FLAGS} ${OPTIMIZATION_FLAGS} ${LINKER_FLAGS}")
if (CMAKE_BUILD_TYPE STREQUAL "DEBUG")
set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}} ${DEBUG_FLAGS}")
@ -125,20 +184,7 @@ if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
endif ()
set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}} ${PETSC_INCLUDES} ${BUILDCMD_POST}")
set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} <OBJECTS> -o <TARGET> <LINK_LIBRARIES> -L${PETSC_LIBRARY_DIRS} -lpetsc ${PETSC_EXTERNAL_LIB} -lz")
if(fYAML_FOUND STREQUAL "1")
set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} -L${fYAML_LIBRARY_DIRS}")
foreach(fYAML_LIBRARY ${fYAML_LIBRARIES})
set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} -L${fYAML_LIBRARY_DIRS} -l${fYAML_LIBRARY}")
endforeach()
add_definitions(-DFYAML)
pkg_get_variable(fYAML_INCLUDE_DIR libfyaml includedir) # fYAML_INCLUDE_DIRS and fYAML_CFLAGS are not working
set(CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}} -I${fYAML_INCLUDE_DIR}")
endif()
set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} ${BUILDCMD_POST}")
set (CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} <OBJECTS> -o <TARGET> <LINK_LIBRARIES> ${PETSC_EXTERNAL_LIB} -lz ${BUILDCMD_POST}")
message ("Fortran Compiler Flags:\n${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}}\n")
message ("C Compiler Flags:\n${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}}\n")

110
COPYING
View File

@ -1,21 +1,23 @@
GNU AFFERO GENERAL PUBLIC LICENSE
Version 3, 19 November 2007
GNU GENERAL PUBLIC LICENSE
Version 3, 29 June 2007
Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
Copyright (C) 2007 Free Software Foundation, Inc. <http://fsf.org/>
Everyone is permitted to copy and distribute verbatim copies
of this license document, but changing it is not allowed.
Preamble
The GNU Affero General Public License is a free, copyleft license for
software and other kinds of works, specifically designed to ensure
cooperation with the community in the case of network server software.
The GNU General Public License is a free, copyleft license for
software and other kinds of works.
The licenses for most software and other practical works are designed
to take away your freedom to share and change the works. By contrast,
our General Public Licenses are intended to guarantee your freedom to
the GNU General Public License is intended to guarantee your freedom to
share and change all versions of a program--to make sure it remains free
software for all its users.
software for all its users. We, the Free Software Foundation, use the
GNU General Public License for most of our software; it applies also to
any other work released this way by its authors. You can apply it to
your programs, too.
When we speak of free software, we are referring to freedom, not
price. Our General Public Licenses are designed to make sure that you
@ -24,34 +26,44 @@ them if you wish), that you receive source code or can get it if you
want it, that you can change the software or use pieces of it in new
free programs, and that you know you can do these things.
Developers that use our General Public Licenses protect your rights
with two steps: (1) assert copyright on the software, and (2) offer
you this License which gives you legal permission to copy, distribute
and/or modify the software.
To protect your rights, we need to prevent others from denying you
these rights or asking you to surrender the rights. Therefore, you have
certain responsibilities if you distribute copies of the software, or if
you modify it: responsibilities to respect the freedom of others.
A secondary benefit of defending all users' freedom is that
improvements made in alternate versions of the program, if they
receive widespread use, become available for other developers to
incorporate. Many developers of free software are heartened and
encouraged by the resulting cooperation. However, in the case of
software used on network servers, this result may fail to come about.
The GNU General Public License permits making a modified version and
letting the public access it on a server without ever releasing its
source code to the public.
For example, if you distribute copies of such a program, whether
gratis or for a fee, you must pass on to the recipients the same
freedoms that you received. You must make sure that they, too, receive
or can get the source code. And you must show them these terms so they
know their rights.
The GNU Affero General Public License is designed specifically to
ensure that, in such cases, the modified source code becomes available
to the community. It requires the operator of a network server to
provide the source code of the modified version running there to the
users of that server. Therefore, public use of a modified version, on
a publicly accessible server, gives the public access to the source
code of the modified version.
Developers that use the GNU GPL protect your rights with two steps:
(1) assert copyright on the software, and (2) offer you this License
giving you legal permission to copy, distribute and/or modify it.
An older license, called the Affero General Public License and
published by Affero, was designed to accomplish similar goals. This is
a different license, not a version of the Affero GPL, but Affero has
released a new version of the Affero GPL which permits relicensing under
this license.
For the developers' and authors' protection, the GPL clearly explains
that there is no warranty for this free software. For both users' and
authors' sake, the GPL requires that modified versions be marked as
changed, so that their problems will not be attributed erroneously to
authors of previous versions.
Some devices are designed to deny users access to install or run
modified versions of the software inside them, although the manufacturer
can do so. This is fundamentally incompatible with the aim of
protecting users' freedom to change the software. The systematic
pattern of such abuse occurs in the area of products for individuals to
use, which is precisely where it is most unacceptable. Therefore, we
have designed this version of the GPL to prohibit the practice for those
products. If such problems arise substantially in other domains, we
stand ready to extend this provision to those domains in future versions
of the GPL, as needed to protect the freedom of users.
Finally, every program is threatened constantly by software patents.
States should not allow patents to restrict development and use of
software on general-purpose computers, but in those that do, we wish to
avoid the special danger that patents applied to a free program could
make it effectively proprietary. To prevent this, the GPL assures that
patents cannot be used to render the program non-free.
The precise terms and conditions for copying, distribution and
modification follow.
@ -60,7 +72,7 @@ modification follow.
0. Definitions.
"This License" refers to version 3 of the GNU Affero General Public License.
"This License" refers to version 3 of the GNU General Public License.
"Copyright" also means copyright-like laws that apply to other kinds of
works, such as semiconductor masks.
@ -537,45 +549,35 @@ to collect a royalty for further conveying from those to whom you convey
the Program, the only way you could satisfy both those terms and this
License would be to refrain entirely from conveying the Program.
13. Remote Network Interaction; Use with the GNU General Public License.
Notwithstanding any other provision of this License, if you modify the
Program, your modified version must prominently offer all users
interacting with it remotely through a computer network (if your version
supports such interaction) an opportunity to receive the Corresponding
Source of your version by providing access to the Corresponding Source
from a network server at no charge, through some standard or customary
means of facilitating copying of software. This Corresponding Source
shall include the Corresponding Source for any work covered by version 3
of the GNU General Public License that is incorporated pursuant to the
following paragraph.
13. Use with the GNU Affero General Public License.
Notwithstanding any other provision of this License, you have
permission to link or combine any covered work with a work licensed
under version 3 of the GNU General Public License into a single
under version 3 of the GNU Affero General Public License into a single
combined work, and to convey the resulting work. The terms of this
License will continue to apply to the part which is the covered work,
but the work with which it is combined will remain governed by version
3 of the GNU General Public License.
but the special requirements of the GNU Affero General Public License,
section 13, concerning interaction through a network will apply to the
combination as such.
14. Revised Versions of this License.
The Free Software Foundation may publish revised and/or new versions of
the GNU Affero General Public License from time to time. Such new versions
will be similar in spirit to the present version, but may differ in detail to
the GNU General Public License from time to time. Such new versions will
be similar in spirit to the present version, but may differ in detail to
address new problems or concerns.
Each version is given a distinguishing version number. If the
Program specifies that a certain numbered version of the GNU Affero General
Program specifies that a certain numbered version of the GNU General
Public License "or any later version" applies to it, you have the
option of following the terms and conditions either of that numbered
version or of any later version published by the Free Software
Foundation. If the Program does not specify a version number of the
GNU Affero General Public License, you may choose any version ever published
GNU General Public License, you may choose any version ever published
by the Free Software Foundation.
If the Program specifies that a proxy can decide which future
versions of the GNU Affero General Public License can be used, that proxy's
versions of the GNU General Public License can be used, that proxy's
public statement of acceptance of a version permanently authorizes you
to choose that version for the Program.

124
DAMASK_prerequisites.sh Executable file
View File

@ -0,0 +1,124 @@
#!/usr/bin/env bash
#==================================================================================================
# Execute this script (type './DAMASK_prerequisites.sh')
# and send system_report.txt to damask@mpie.de for support
#==================================================================================================
OUTFILE="system_report.txt"
echo ===========================================
echo + Generating $OUTFILE
echo + Send to damask@mpie.de for support
echo + view with \'cat $OUTFILE\'
echo ===========================================
function firstLevel {
echo -e '\n\n=============================================================================================='
echo $1
echo ==============================================================================================
}
function secondLevel {
echo ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
echo $1
echo ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
}
function thirdLevel {
echo -e '\n----------------------------------------------------------------------------------------------'
echo $1
echo ----------------------------------------------------------------------------------------------
}
function getDetails {
if which $1 &> /dev/null; then
secondLevel $1:
echo + location:
which $1
echo + $1 $2:
$1 $2
else
echo $1 not found
fi
echo
}
# redirect STDOUT and STDERR to logfile
# https://stackoverflow.com/questions/11229385/redirect-all-output-in-a-bash-script-when-using-set-x^
exec > $OUTFILE 2>&1
# directory, file is not a symlink by definition
# https://stackoverflow.com/questions/59895/getting-the-source-directory-of-a-bash-script-from-within
DAMASK_ROOT="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )"
echo XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
echo System report for \'$(hostname)\' created on $(date '+%Y-%m-%d %H:%M:%S') by \'$(whoami)\'
echo XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
firstLevel "DAMASK settings"
secondLevel "DAMASK_ROOT"
echo $DAMASK_ROOT
echo
secondLevel "Version"
cat VERSION
echo
secondLevel "Settings in CONFIG"
cat env/CONFIG
firstLevel "System"
uname -a
echo
echo PATH: $PATH
echo LD_LIBRARY_PATH: $LD_LIBRARY_PATH
echo PYTHONPATH: $PYTHONPATH
echo SHELL: $SHELL
echo PETSC_ARCH: $PETSC_ARCH
echo PETSC_DIR: $PETSC_DIR
ls $PETSC_DIR/lib
firstLevel "Python"
DEFAULT_PYTHON=python3
for executable in python python3; do
getDetails $executable '--version'
done
secondLevel "Details on $DEFAULT_PYTHON:"
echo $(ls -la $(which $DEFAULT_PYTHON))
for module in numpy scipy pandas;do
thirdLevel $module
$DEFAULT_PYTHON -c "import $module; \
print('Version: {}'.format($module.__version__)); \
print('Location: {}'.format($module.__file__))"
done
thirdLevel vtk
$DEFAULT_PYTHON -c "import vtk; \
print('Version: {}'.format(vtk.vtkVersion.GetVTKVersion())); \
print('Location: {}'.format(vtk.__file__))"
thirdLevel h5py
$DEFAULT_PYTHON -c "import h5py; \
print('Version: {}'.format(h5py.version.version)); \
print('Location: {}'.format(h5py.__file__))"
firstLevel "GNU Compiler Collection"
for executable in gcc g++ gfortran ;do
getDetails $executable '--version'
done
firstLevel "Intel Compiler Suite"
for executable in icc icpc ifort ;do
getDetails $executable '--version'
done
firstLevel "MPI Wrappers"
for executable in mpicc mpiCC mpiicc mpic++ mpiicpc mpicxx mpifort mpiifort mpif90 mpif77; do
getDetails $executable '-show'
done
firstLevel "MPI Launchers"
for executable in mpirun mpiexec; do
getDetails $executable '--version'
done
firstLevel "CMake"
getDetails cmake --version

14
LICENSE
View File

@ -1,14 +1,14 @@
Copyright 2011-2024 Max-Planck-Institut für Eisenforschung GmbH
Copyright 2011-20 Max-Planck-Institut für Eisenforschung GmbH
DAMASK is free software: you can redistribute it and/or modify
it under the terms of the GNU Affero General Public License as
published by the Free Software Foundation, either version 3 of the
License, or (at your option) any later version.
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Affero General Public License for more details.
GNU General Public License for more details.
You should have received a copy of the GNU Affero General Public License
along with this program. If not, see <https://www.gnu.org/licenses/>.
You should have received a copy of the GNU General Public License
along with this program. If not, see <http://www.gnu.org/licenses/>.

38
Makefile
View File

@ -1,27 +1,33 @@
SHELL = /bin/sh
###################################################################################################
# One-command-build invoking CMake (meant for developers, should not be part of the distribution)
###################################################################################################
########################################################################################
# Makefile for the installation of DAMASK
########################################################################################
DAMASK_ROOT = $(shell python3 -c "import os,sys; print(os.path.normpath(os.path.realpath(os.path.expanduser('$(pwd)'))))")
.PHONY: all
all: grid mesh
all: grid mesh processing
.PHONY: grid
grid:
@cmake -B build/grid -DDAMASK_SOLVER=grid -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
@cmake --build build/grid --parallel --target install
grid: build/grid
@(cd build/grid;make -j${DAMASK_NUM_THREADS} all install;)
.PHONY: mesh
mesh:
@cmake -B build/mesh -DDAMASK_SOLVER=mesh -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
@cmake --build build/mesh --parallel --target install
mesh: build/mesh
@(cd build/mesh; make -j${DAMASK_NUM_THREADS} all install;)
.PHONY: test
test:
@cmake -B build/test -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
@cmake --build build/test --parallel --target install
.PHONY: build/grid
build/grid:
@mkdir -p build/grid
@(cd build/grid; cmake -Wno-dev -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${DAMASK_ROOT} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP} ../../;)
.PHONY: build/mesh
build/mesh:
@mkdir -p build/mesh
@(cd build/mesh; cmake -Wno-dev -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${DAMASK_ROOT} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP} ../../;)
.PHONY: clean
clean:
@rm -rf build
.PHONY: processing
processing:
@./installation/symlink_Processing.py ${MAKEFLAGS}

2
PRIVATE

@ -1 +1 @@
Subproject commit 63bc14bfd7dee73978615cfd939bad69c50cca3a
Subproject commit fd99d76d1eaa42fd36971ff2f79a59d98534fc27

13
README Normal file
View File

@ -0,0 +1,13 @@
DAMASK - The Düsseldorf Advanced Material Simulation Kit
Visit damask.mpie.de for installation and usage instructions
CONTACT INFORMATION
Max-Planck-Institut für Eisenforschung GmbH
Max-Planck-Str. 1
40237 Düsseldorf
Germany
damask@mpie.de
https://damask.mpie.de
https://magit1.mpie.de

44
README.md
View File

@ -1,44 +0,0 @@
# DAMASK - The Düsseldorf Advanced Material Simulation Kit
- Usage, installation, and support: https://damask.mpie.de
- Code development: https://git.damask.mpie.de
- General inquiries: damask@mpie.de
## DAMASK_EICMD
This is a DAMASK fork with implementation of the "Discrete Deformation Twinning Model" based on work done by Dr. Satyapriya Gupta and Dr. Philip Eisenlohr at MSU.
### The Discrete Deformation Twinning Model
The aim of this model is to accurately match experimental observations of deformation twinning while remaining computationally efficient compared to physics-based phase field models.
* We introduce stochasticity for the nucleation and growth events of twinning through random sampling, similar to Monte Carlo Methods.
* The ease or difficulty of a twinning event is controlled by adjusting the frequency of sampling.
* At each voxel, the state of twinning is treated as a discrete quantity, unlike the approach based on diffused volume fraction method.
* The kinetics of twinning occur in the form of a “jump,” rather than following a rate equation as in the “pseudo-slip” approach.
* The jumped state is evaluated using the correspondence matrix from Niewczas, Acta Materialia, 2010.
## Repository Locations
### [git.damask.mpie.de](https://git.damask.mpie.de)
All code development is centralized in the principal DAMASK code repository hosted at [git.damask.mpie.de](https://git.damask.mpie.de).
Access to this GitLab instance requires registration and is granted to anyone with an interest in actively supporting the development of DAMASK.
### [github.com](https://github.com)
GitHub hosts the publicly accessible, but read-only, mirror of the principal DAMASK code repository and replicates its three top-level branches from [git.damask.mpie.de](https://git.damask.mpie.de).
The site is primarily meant to provide a forum for [Discussions](https://github.com/eisenforschung/DAMASK/discussions) and [Issues](https://github.com/eisenforschung/DAMASK/issues).
## Contact Information
(
EICMD Team, IIT Dharwad
https://sites.google.com/view/eicmd/home
)
Max-Planck-Institut für Eisenforschung GmbH
Max-Planck-Str. 1
40237 Düsseldorf
Germany

2
VERSION
View File

@ -1 +1 @@
3.0.0-beta.45
v3.0.0-alpha2

50
cmake/Compiler-GNU.cmake
View File

@ -1,31 +1,38 @@
###################################################################################################
# GNU Compiler
###################################################################################################
if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 8.0)
message (FATAL_ERROR "GCC Compiler version: ${CMAKE_Fortran_COMPILER_VERSION} not supported")
endif ()
if (OPENMP)
set (OPENMP_FLAGS "-fopenmp")
endif ()
if (OPTIMIZATION STREQUAL "DEBUG")
set (OPTIMIZATION_FLAGS "-Og")
elseif (OPTIMIZATION STREQUAL "OFF")
if (OPTIMIZATION STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0" )
elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2 -mtune=native")
set (OPTIMIZATION_FLAGS "-O2")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-O3 -march=native -funroll-loops -ftree-vectorize -flto")
set (OPTIMIZATION_FLAGS "-O3 -ffast-math -funroll-loops -ftree-vectorize")
endif ()
set (STANDARD_CHECK "-std=f2018 -pedantic-errors" )
set (LINKER_FLAGS "${LINKER_FLAGS} -Wl")
# options parsed directly to the linker
set (LINKER_FLAGS "${LINKER_FLAGS},-undefined,dynamic_lookup" )
# ensure to link against dynamic libraries
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp") # preprocessor, needed for CMake < 3.18
set (COMPILE_FLAGS "${COMPILE_FLAGS} -xf95-cpp-input")
# preprocessor
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIE")
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIC -fPIE")
# position independent code
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-none")
# PETSc macros are long, line length is enforced in pre-receive hook
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132")
# restrict line length to the standard 132 characters (lattice.f90 require more characters)
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fimplicit-none")
# assume "implicit none" even if not present in source
@ -97,11 +104,12 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wsuggest-attribute=pure")
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wsuggest-attribute=noreturn")
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wconversion-extra")
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wimplicit-procedure")
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wunused-parameter")
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wno-unused-parameter")
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffpe-summary=all")
# print summary of floating point exeptions (invalid,zero,overflow,underflow,inexact,denormal)
# Additional options
# -Warray-temporarieswarnings: because we have many temporary arrays (performance issue?)
# -Wimplicit-interface: no interfaces for lapack/MPI routines
# -Wunsafe-loop-optimizations: warn if the loop cannot be optimized due to nontrivial assumptions
@ -109,27 +117,21 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffpe-summary=all")
# Runtime debugging
set (DEBUG_FLAGS "${DEBUG_FLAGS} -ffpe-trap=invalid,zero,overflow")
# stop execution if floating point exception is detected (NaN is silent)
# Additional options
# -ffpe-trap=precision,denormal,underflow
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
# Generate symbolic debugging information in the object file
set (DEBUG_FLAGS "${DEBUG_FLAGS} -Og")
# Optimize debugging experience
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fbacktrace")
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fdump-core")
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fcheck=all")
# checks for (array-temps,bounds,do,mem,pointer,recursion)
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fstack-protector-all")
# Inserts a guard variable onto the stack frame for all functions
set (DEBUG_FLAGS "${DEBUG_FLAGS} -finit-real=snan -finit-integer=-2147483648")
# "strange" values to simplify debugging
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fsanitize=undefined")
# detect undefined behavior
# Additional options
# -fsanitize=address,leak,thread
# -ffpe-trap=precision,denormal,underflow
#------------------------------------------------------------------------------------------------
# precision settings
set (PRECISION_FLAGS "${PRECISION_FLAGS} -fdefault-real-8")
# set precision to 8 bytes for standard real (=8 for pReal). Will set size of double to 16 bytes as long as -fdefault-double-8 is not set
set (PRECISION_FLAGS "${PRECISION_FLAGS} -fdefault-double-8")
# set precision to 8 bytes for double real, would be 16 bytes if -fdefault-real-8 is used

36
cmake/Compiler-Intel.cmake
View File

@ -1,36 +1,41 @@
###################################################################################################
# Intel Compiler
###################################################################################################
if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 18.0)
message (FATAL_ERROR "Intel Compiler version: ${CMAKE_Fortran_COMPILER_VERSION} not supported")
endif ()
if (OPENMP)
set (OPENMP_FLAGS "-qopenmp -parallel")
endif ()
if (OPTIMIZATION STREQUAL "OFF" OR OPTIMIZATION STREQUAL "DEBUG")
if (OPTIMIZATION STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0 -no-ip")
elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-ipo -O3 -fp-model fast=2 -xHost")
set (OPTIMIZATION_FLAGS "-ipo -O3 -no-prec-div -fp-model fast=2 -xHost")
# -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost"
endif ()
# -assume std_mod_proc_name (included in -standard-semantics) causes problems if other modules
# (PETSc, HDF5) are not compiled with this option (https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/62172)
set (STANDARD_CHECK "-stand f18 -standard-semantics -assume nostd_mod_proc_name")
set (STANDARD_CHECK "-stand f15 -standard-semantics -assume nostd_mod_proc_name")
set (LINKER_FLAGS "${LINKER_FLAGS} -shared-intel")
# Link against shared Intel libraries instead of static ones
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp") # preprocessor, needed for CMake < 3.18
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp")
# preprocessor
set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
# disable flush underflow to zero, will be set if -O[1,2,3]
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ftz")
# flush underflow to zero, automatically set if -O[1,2,3]
set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
# disables warnings ...
set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
# ... the text exceeds right hand column allowed on the line (enforced by pre-receive hook)
# ... the text exceeds right hand column allowed on the line (we have only comments there)
set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
# ... about deprecated forall (has nice syntax and most likely a performance advantage)
@ -88,8 +93,10 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS},pointers")
# ... for certain disassociated or uninitialized pointers or unallocated allocatable objects.
set (DEBUG_FLAGS "${DEBUG_FLAGS},uninit")
# ... for uninitialized variables.
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0 -ftz")
# ... capture all floating-point exceptions, need to overwrite -no-ftz
set (DEBUG_FLAGS "${DEBUG_FLAGS} -ftrapuv")
# ... initializes stack local variables to an unusual value to aid error detection
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
# ... capture all floating-point exceptions, sets -ftz automatically
# disable due to compiler bug https://community.intel.com/t5/Intel-Fortran-Compiler/false-positive-stand-f18-and-IEEE-SELECTED-REAL-KIND/m-p/1227336
#set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")
@ -99,15 +106,16 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0 -ftz")
#set (DEBUG_FLAGS "${DEBUG_FLAGS},stderrors")
# ... warnings about Fortran standard violations are changed to errors
#set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all")
set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all")
# generate debug information for parameters
# Disabled due to ICE when compiling phase_damage.f90 (not understandable, there is no parameter in there)
set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug all")
# generate complete debugging information
# Additional options
# -heap-arrays: Should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits
# -check: Checks at runtime, where
# arg_temp_created: will cause a lot of warnings because we create a bunch of temporary arrays (performance?)
# stack:
#------------------------------------------------------------------------------------------------
# precision settings
set (PRECISION_FLAGS "${PRECISION_FLAGS} -real-size 64")
# set precision for standard real to 32 | 64 | 128 (= 4 | 8 | 16 bytes, type pReal is always 8 bytes)

117
cmake/Compiler-IntelLLVM.cmake
View File

@ -1,117 +0,0 @@
###################################################################################################
# IntelLLVM Compiler
###################################################################################################
if (OPENMP)
set (OPENMP_FLAGS "-fiopenmp")
endif ()
if (OPTIMIZATION STREQUAL "OFF" OR OPTIMIZATION STREQUAL "DEBUG")
set (OPTIMIZATION_FLAGS "-O0")
elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
#set (OPTIMIZATION_FLAGS "-ipo -O3 -fp-model fast=2 -xHost") # ifx 2022.0 has problems with YAML types and IPO
set (OPTIMIZATION_FLAGS "-O3 -fp-model fast=2 -xHost")
endif ()
# -assume std_mod_proc_name (included in -standard-semantics) causes problems if other modules
# (PETSc, HDF5) are not compiled with this option (https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/62172)
set (STANDARD_CHECK "-stand f18 -assume nostd_mod_proc_name")
set (LINKER_FLAGS "${LINKER_FLAGS} -shared-intel")
# Link against shared Intel libraries instead of static ones
set (LINKER_FLAGS "${LINKER_FLAGS} -shared-intel -fc=ifx")
# enforce use of ifx for MPI wrapper
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp") # preprocessor, needed for CMake < 3.18
set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
# disable flush underflow to zero, will be set if -O[1,2,3]
set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
# disables warnings ...
set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
# ... the text exceeds right hand column allowed on the line (enforced by pre-receive hook)
set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
# ... about deprecated forall (has nice syntax and most likely a performance advantage)
set (COMPILE_FLAGS "${COMPILE_FLAGS} -warn")
# enables warnings ...
set (COMPILE_FLAGS "${COMPILE_FLAGS} declarations")
# ... any undeclared names (alternative name: -implicitnone)
set (COMPILE_FLAGS "${COMPILE_FLAGS},general")
# ... warning messages and informational messages are issued by the compiler
set (COMPILE_FLAGS "${COMPILE_FLAGS},usage")
# ... questionable programming practices
set (COMPILE_FLAGS "${COMPILE_FLAGS},interfaces")
# ... checks the interfaces of all SUBROUTINEs called and FUNCTIONs invoked in your compilation against an external set of interface blocks
set (COMPILE_FLAGS "${COMPILE_FLAGS},ignore_loc")
# ... %LOC is stripped from an actual argument
set (COMPILE_FLAGS "${COMPILE_FLAGS},alignments")
# ... data that is not naturally aligned
set (COMPILE_FLAGS "${COMPILE_FLAGS},unused")
# ... declared variables that are never used
# Additional options
# -warn: enables warnings, where
# truncated_source: Determines whether warnings occur when source exceeds the maximum column width in fixed-format files.
# (too many warnings because we have comments beyond character 132)
# uncalled: Determines whether warnings occur when a statement function is never called
# all:
# -name as_is: case sensitive Fortran!
#------------------------------------------------------------------------------------------------
# Runtime debugging
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
# Generate symbolic debugging information in the object file
set (DEBUG_FLAGS "${DEBUG_FLAGS} -traceback")
# Generate extra information in the object file to provide source file traceback information when a severe error occurs at run time
set (DEBUG_FLAGS "${DEBUG_FLAGS} -gen-interfaces")
# Generate an interface block for each routine. http://software.intel.com/en-us/blogs/2012/01/05/doctor-fortran-gets-explicit-again/
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fp-stack-check")
# Generate extra code after every function call to ensure that the floating-point (FP) stack is in the expected state
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fp-model strict")
# Trap uninitalized variables
set (DEBUG_FLAGS "${DEBUG_FLAGS} -check" )
# Checks at runtime ...
set (DEBUG_FLAGS "${DEBUG_FLAGS} bounds")
# ... if an array index is too small (<1) or too large!
set (DEBUG_FLAGS "${DEBUG_FLAGS},format")
# ... for the data type of an item being formatted for output.
set (DEBUG_FLAGS "${DEBUG_FLAGS},output_conversion")
# ... for the fit of data items within a designated format descriptor field.
set (DEBUG_FLAGS "${DEBUG_FLAGS},pointers")
# ... for certain disassociated or uninitialized pointers or unallocated allocatable objects.
set (DEBUG_FLAGS "${DEBUG_FLAGS},uninit")
# ... for uninitialized variables.
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0 -ftz")
# ... capture all floating-point exceptions, need to overwrite -no-ftz
set (DEBUG_FLAGS "${DEBUG_FLAGS} -init=arrays,zero,minus_huge,snan")
# ... initialize logical to false, integer to -huge, float+complex to signaling NaN
# disable due to compiler bug https://community.intel.com/t5/Intel-Fortran-Compiler/false-positive-stand-f18-and-IEEE-SELECTED-REAL-KIND/m-p/1227336
#set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")
# enables warnings ...
#set (DEBUG_FLAGS "${DEBUG_FLAGS} errors")
# ... warnings are changed to errors
#set (DEBUG_FLAGS "${DEBUG_FLAGS},stderrors")
# ... warnings about Fortran standard violations are changed to errors
set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all")
# generate debug information for parameters
set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug all")
# generate complete debugging information
# Additional options
# -heap-arrays: Should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits
# -check: Checks at runtime, where
# arg_temp_created: will cause a lot of warnings because we create a bunch of temporary arrays (performance?)
# stack:

12
cmake/Compiler-LLVMFlang.cmake
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@ -1,12 +0,0 @@
###################################################################################################
# LLVM Compiler
###################################################################################################
if (OPENMP)
set (OPENMP_FLAGS "-fopenmp")
endif ()
set (STANDARD_CHECK "-std=f2018 -pedantic" )
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp") # preprocessor, needed for CMake < 3.18

52
cmake/Compiler-PGI.cmake Normal file
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@ -0,0 +1,52 @@
###################################################################################################
# PGI Compiler
###################################################################################################
if (OPENMP)
set (OPENMP_FLAGS "-mp")
else ()
set (OPENMP_FLAGS "-nomp")
endif ()
if (OPTIMIZATION STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0" )
elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2 -fast")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-O4 -fast -Mvect=sse")
endif ()
set (STANDARD_CHECK "-Mallocatable=03 -Mstandard")
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mpreprocess")
# preprocessor
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Minfo=all")
# instructs the compiler to produce information on standard error
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Minform=warn")
# instructs the compiler to display error messages at the specified and higher levels
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mdclchk")
# instructs the compiler to require that all program variables be declared
#------------------------------------------------------------------------------------------------O
# Runtime debugging
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
# Includes debugging information in the object module; sets the optimization level to zero unless a -⁠O option is present on the command line
set (DEBUG_FLAGS "${DEBUG_FLAGS} -C")
# Generates code to check array bounds
set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mchkptr")
# Check for NULL pointers (pgf95, pgfortran only)
set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mchkstk")
# Check the stack for available space upon entry to and before the start of a parallel region. Useful when many private variables are declared
set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mbounds")
# Specifies whether array bounds checking is enabled or disabled
#------------------------------------------------------------------------------------------------
# precision settings
set (PRECISION_FLAGS "${PRECISION_FLAGS} -r8")
# Determines whether the compiler promotes REAL variables and constants to DOUBLE PRECISION

5
env/CONFIG vendored Normal file
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@ -0,0 +1,5 @@
# "set"-syntax needed only for tcsh (but works with bash and zsh)
set DAMASK_NUM_THREADS = 4
set MSC_ROOT = /opt/msc
set MSC_VERSION = 2020

54
env/DAMASK.csh vendored Normal file
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@ -0,0 +1,54 @@
# sets up an environment for DAMASK on tcsh
# usage: source DAMASK_env.csh
set CALLED=($_)
set ENV_ROOT=`dirname $CALLED[2]`
set DAMASK_ROOT=`python3 -c "import os,sys; print(os.path.realpath(os.path.expanduser(sys.argv[1])))" $ENV_ROOT"/../"`
source $ENV_ROOT/CONFIG
set path = ($DAMASK_ROOT/bin $path)
set SOLVER=`which DAMASK_grid`
if ( "x$DAMASK_NUM_THREADS" == "x" ) then
set DAMASK_NUM_THREADS=1
endif
# currently, there is no information that unlimited stack size causes problems
# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it
# more info https://jblevins.org/log/segfault
# https://stackoverflow.com/questions/79923/what-and-where-are-the-stack-and-heap
# http://superuser.com/questions/220059/what-parameters-has-ulimit
limit stacksize unlimited # maximum stack size (kB)
# disable output in case of scp
if ( $?prompt ) then
echo ''
echo Düsseldorf Advanced Materials Simulation Kit --- DAMASK
echo Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf
echo https://damask.mpie.de
echo
echo Using environment with ...
echo "DAMASK $DAMASK_ROOT"
echo "Grid Solver $SOLVER"
if ( $?PETSC_DIR) then
echo "PETSc location $PETSC_DIR"
endif
if ( $?MSC_ROOT) then
echo "MSC.Marc/Mentat $MSC_ROOT"
endif
echo
echo "Multithreading DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
echo `limit datasize`
echo `limit stacksize`
echo
endif
setenv DAMASK_NUM_THREADS $DAMASK_NUM_THREADS
if ( ! $?PYTHONPATH ) then
setenv PYTHONPATH $DAMASK_ROOT/python
else
setenv PYTHONPATH $DAMASK_ROOT/python:$PYTHONPATH
endif
setenv MSC_ROOT
setenv MSC_VERSION

23
env/DAMASK.sh vendored
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@ -19,9 +19,17 @@ fi
DAMASK_ROOT=$(canonicalPath "$ENV_ROOT/../")
# shorthand command to change to DAMASK_ROOT directory
eval "function DAMASK_root() { cd $DAMASK_ROOT; }"
# defining set() allows to source the same file for tcsh and bash, with and without space around =
set() {
export $1$2$3
}
source $ENV_ROOT/CONFIG
unset -f set
# add BRANCH if DAMASK_ROOT is a git repository
cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd - >/dev/null
@ -30,6 +38,7 @@ PATH=${DAMASK_ROOT}/bin:$PATH
SOLVER=$(type -p DAMASK_grid || true 2>/dev/null)
[ "x$SOLVER" == "x" ] && SOLVER=$(blink 'Not found!')
[ "x$DAMASK_NUM_THREADS" == "x" ] && DAMASK_NUM_THREADS=1
# currently, there is no information that unlimited stack size causes problems
# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it
@ -54,13 +63,14 @@ if [ ! -z "$PS1" ]; then
[[ $(canonicalPath "$PETSC_DIR") == $PETSC_DIR ]] \
|| echo " ~~> "$(canonicalPath "$PETSC_DIR")
fi
[ "x$PETSC_ARCH" != "x" ] && echo "PETSc architecture $PETSC_ARCH"
[ "x$OMP_NUM_THREADS" == "x" ] && export OMP_NUM_THREADS=4
echo "Multithreading OMP_NUM_THREADS=$OMP_NUM_THREADS"
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" \
|| echo $(python3 -c \
|| echo $(python -c \
"import math; \
size=$(( 1024*$(ulimit -d) )); \
print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
@ -68,7 +78,7 @@ if [ ! -z "$PS1" ]; then
echo -n "stack size "
[[ "$(ulimit -s)" == "unlimited" ]] \
&& echo "unlimited" \
|| echo $(python3 -c \
|| echo $(python -c \
"import math; \
size=$(( 1024*$(ulimit -s) )); \
print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
@ -76,10 +86,11 @@ if [ ! -z "$PS1" ]; then
echo
fi
export DAMASK_ROOT
export DAMASK_NUM_THREADS
export PYTHONPATH=$DAMASK_ROOT/python:$PYTHONPATH
for var in BASE STAT SOLVER BRANCH; do
unset "${var}"
done
unset "ENV_ROOT"
unset "DAMASK_ROOT"

27
env/DAMASK.zsh vendored
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@ -12,6 +12,16 @@ function blink {
ENV_ROOT=$(canonicalPath "${0:a:h}")
DAMASK_ROOT=$(canonicalPath "${0:a:h}'/..")
# shorthand command to change to DAMASK_ROOT directory
eval "function DAMASK_root() { cd $DAMASK_ROOT; }"
# defining set() allows to source the same file for tcsh and zsh, with and without space around =
set() {
export $1$2$3
}
source $ENV_ROOT/CONFIG
unset -f set
# add BRANCH if DAMASK_ROOT is a git repository
cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd - >/dev/null
@ -20,6 +30,7 @@ PATH=${DAMASK_ROOT}/bin:$PATH
SOLVER=$(which DAMASK_grid || true 2>/dev/null)
[[ "x$SOLVER" == "x" ]] && SOLVER=$(blink 'Not found!')
[[ "x$DAMASK_NUM_THREADS" == "x" ]] && DAMASK_NUM_THREADS=1
# currently, there is no information that unlimited stack size causes problems
# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it
@ -44,13 +55,16 @@ if [ ! -z "$PS1" ]; then
[[ $(canonicalPath "$PETSC_DIR") == $PETSC_DIR ]] \
|| echo " ~~> "$(canonicalPath "$PETSC_DIR")
fi
[[ "x$PETSC_ARCH" != "x" ]] && echo "PETSc architecture $PETSC_ARCH"
[[ "x$OMP_NUM_THREADS" == "x" ]] && export OMP_NUM_THREADS=4
echo "Multithreading OMP_NUM_THREADS=$OMP_NUM_THREADS"
[[ "x$PETSC_ARCH" == "x" ]] \
|| echo "PETSc architecture $PETSC_ARCH"
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" \
|| echo $(python3 -c \
|| echo $(python -c \
"import math; \
size=$(( 1024*$(ulimit -d) )); \
print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
@ -58,7 +72,7 @@ if [ ! -z "$PS1" ]; then
echo -n "stack size "
[[ "$(ulimit -s)" == "unlimited" ]] \
&& echo "unlimited" \
|| echo $(python3 -c \
|| echo $(python -c \
"import math; \
size=$(( 1024*$(ulimit -s) )); \
print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
@ -66,10 +80,11 @@ if [ ! -z "$PS1" ]; then
echo
fi
export DAMASK_ROOT
export DAMASK_NUM_THREADS
export PYTHONPATH=$DAMASK_ROOT/python:$PYTHONPATH
for var in SOLVER BRANCH; do
unset "${var}"
done
unset "ENV_ROOT"
unset "DAMASK_ROOT"

4
examples/.gitignore vendored
View File

@ -1,7 +1,5 @@
*.C_ref
*.hdf5
*.xdmf
*.sta
*.vt*
*.out
*.sts
*.t16

3
examples/ConfigFiles/Homogenization_Damage_NonLocal.config Normal file
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@ -0,0 +1,3 @@
damage nonlocal
initialDamage 1.0
(output) damage

4
examples/ConfigFiles/Homogenization_Isostrain_Parallel3.config Normal file
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@ -0,0 +1,4 @@
[Parallel3]
mech isostrain
nconstituents 3
mapping sum # or 'parallel'

3
examples/ConfigFiles/Homogenization_Isostrain_SX.config Normal file
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@ -0,0 +1,3 @@
[SX]
mech isostrain
nconstituents 1

3
examples/ConfigFiles/Homogenization_Isostrain_Taylor2.config Normal file
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@ -0,0 +1,3 @@
[Taylor2]
mech isostrain
nconstituents 2

3
examples/ConfigFiles/Homogenization_None_Dummy.config Normal file
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@ -0,0 +1,3 @@
[directSX]
mech none

19
examples/ConfigFiles/Homogenization_RGC_8Grains.config Normal file
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@ -0,0 +1,19 @@
[8Grains]
mech RGC
nconstituents 8
clustersize 2 2 2 # product of these numbers must be equal to nconstituents(!)
clusterorientation 0.0 0.0 0.0 # orientation of cluster in terms of zxz Euler-angles in degree (random if not present)
# clusterorientation 0.0 26.57 0.0 # [012]
# clusterorientation 0.0 45.00 0.0 # [011]
# clusterorientation 0.0 26.57 24.10 # [112]
# clusterorientation 0.0 45.00 19.47 # [122]
# clusterorientation 0.0 45.00 35.26 # [111]
grainsize 4.0e-6 4.0e-6 2.0e-6 # in [m]
overproportionality 2.0e+0 # typical range between 0.001 to 1000
scalingparameter 1.0e+1 # typical range between 0.001 to 1000
(output) constitutivework
(output) magnitudemismatch
(output) penaltyenergy
(output) volumediscrepancy
(output) averagerelaxrate
(output) maximumrelaxrate

3
examples/ConfigFiles/Homogenization_Thermal_Conduction.config Normal file
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@ -0,0 +1,3 @@
thermal conduction
t0 270.0
(output) temperature

8
examples/ConfigFiles/Homogenization_multiField.config Normal file
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@ -0,0 +1,8 @@
[SX]
type isostrain
Ngrains 1
{./Homogenization_Damage_NonLocal.config}
{./Homogenization_Thermal_Conduction.config}
{./Homogenization_VacancyFlux_CahnHilliard.config}
{./Homogenization_Porosity_PhaseField.config}
{./Homogenization_HydrogenFlux_CahnHilliard.config}

2
examples/ConfigFiles/Kinematics_Thermal_Expansion.config Normal file
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@ -0,0 +1,2 @@
(kinematics) thermal_expansion
thermal_expansion11 0.0000231

4
examples/ConfigFiles/Microstructure_DP_Steel.config Normal file
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@ -0,0 +1,4 @@
[DP_Steel]
crystallite 1
(constituent) phase 1 texture 1 fraction 0.82
(constituent) phase 2 texture 2 fraction 0.18

2
examples/ConfigFiles/Phase_Damage.config Normal file
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@ -0,0 +1,2 @@
damage_diffusion11 1.0
damage_mobility 0.001

55
examples/ConfigFiles/Phase_DisloUCLA_Tungsten.config Normal file
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@ -0,0 +1,55 @@
[Tungsten]
elasticity hooke
plasticity disloucla
(output) edge_density
(output) dipole_density
(output) shear_rate_slip
(output) accumulated_shear_slip
(output) mfp_slip
(output) resolved_stress_slip
(output) threshold_stress_slip
(output) twin_fraction
(output) shear_rate_twin
(output) accumulated_shear_twin
(output) mfp_twin
(output) resolved_stress_twin
(output) threshold_stress_twin
### Material parameters ###
lattice_structure bcc
C11 523.0e9 # From Marinica et al. Journal of Physics: Condensed Matter(2013)
C12 202.0e9
C44 161.0e9
grainsize 2.7e-5 # Average grain size [m] 2.0e-5
SolidSolutionStrength 0.0 # Strength due to elements in solid solution
### Dislocation glide parameters ###
#per family
Nslip 12
slipburgers 2.72e-10 # Burgers vector of slip system [m]
rhoedge0 1.0e12 # Initial edge dislocation density [m/m**3]
rhoedgedip0 1.0 # Initial edged dipole dislocation density [m/m**3]
Qedge 2.61154e-19 # Activation energy for dislocation glide [J], 1.63 eV
v0 1 # Initial glide velocity [m/s]
p_slip 0.86 # p-exponent in glide velocity
q_slip 1.69 # q-exponent in glide velocity
tau_peierls 2.03e9 # peierls stress [Pa]
#mobility law
kink_height 2.567e-10 # kink height sqrt(6)/3*lattice_parameter [m]
omega 9.1e11 # attemp frequency (from kMC paper) [s^(-1)]
kink_width 29.95e-10 # kink pair width ~ 11 b (kMC paper) [m]
dislolength 78e-10 # dislocation length (ideally lambda) [m] initial value 11b
friction_coeff 8.3e-5 # friction coeff. B [Pa*s]
#hardening
dipoleformationfactor 0 # to have hardening due to dipole formation off
CLambdaSlip 10.0 # Adj. parameter controlling dislocation mean free path
D0 4.0e-5 # Vacancy diffusion prefactor [m**2/s]
Qsd 4.5e-19 # Activation energy for climb [J]
Catomicvolume 1.0 # Adj. parameter controlling the atomic volume [in b]
Cedgedipmindistance 1.0 # Adj. parameter controlling the minimum dipole distance [in b]
interaction_slipslip 0.009 0.009 0.72 0.05 0.09 0.06
nonschmid_coefficients 0.938 0.71 4.43 0.0 0.0 0.0

64
examples/ConfigFiles/Phase_Dislotwin_TWIP-Steel-FeMnC.config Normal file
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@ -0,0 +1,64 @@
[TWIP_Steel_FeMnC]
elasticity hooke
plasticity dislotwin
(output) rho_mob
(output) rho_dip
(output) gamma_sl
(output) lambda_sl
(output) tau_pass
(output) f_tw
(output) lambda_tw
(output) tau_hat_tw
(output) f_tr
### Material parameters ###
lattice_structure fcc
C11 175.0e9 # From Music et al. Applied Physics Letters 91, 191904 (2007)
C12 115.0e9
C44 135.0e9
grainsize 2.0e-5 # Average grain size [m]
SolidSolutionStrength 1.5e8 # Strength due to elements in solid solution
### Dislocation glide parameters ###
Nslip 12
slipburgers 2.56e-10 # Burgers vector of slip system [m]
rhoedgedip0 1.0 # Initial dislocation density [m/m**3]
rhoedge0 1.0e12 # Initial dislocation density [m/m**3]
v0 1.0e-4 # Initial glide velocity [m/s]
Qedge 3.7e-19 # Activation energy for dislocation glide [J]
p_slip 1.0 # p-exponent in glide velocity
q_slip 1.0 # q-exponent in glide velocity
# hardening of glide
CLambdaSlip 10.0 # Adj. parameter controlling dislocation mean free path
D0 4.0e-5 # Vacancy diffusion prefactor [m**2/s]
Qsd 4.5e-19 # Activation energy for climb [J]
Catomicvolume 1.0 # Adj. parameter controlling the atomic volume [in b^3]
Cedgedipmindistance 1.0 # Adj. parameter controlling the minimum dipole distance [in b]
interactionSlipSlip 0.122 0.122 0.625 0.07 0.137 0.122 # Interaction coefficients (Kubin et al. 2008)
### Shearband parameters ###
shearbandresistance 180e6
shearbandvelocity 0e-4 # set to zero to turn shear banding of
QedgePerSbSystem 3.7e-19 # Activation energy for shear banding [J]
p_shearband 1.0 # p-exponent in glide velocity
q_shearband 1.0 # q-exponent in glide velocity
### Twinning parameters ###
Ntwin 12
twinburgers 1.47e-10 # Burgers vector of twin system [m]
twinsize 5.0e-8 # Twin stack mean thickness [m]
L0_twin 442.0 # Length of twin nuclei in Burgers vectors
maxtwinfraction 1.0 # Maximum admissible twin volume fraction
xc_twin 1.0e-9 # critical distance for formation of twin nucleus
VcrossSlip 1.67e-29 # cross slip volume
r_twin 10.0 # r-exponent in twin formation probability
Cmfptwin 1.0 # Adj. parameter controlling twin mean free path
Cthresholdtwin 1.0 # Adj. parameter controlling twin threshold stress
interactionSlipTwin 0.0 1.0 1.0 # Dislocation-Twin interaction coefficients
interactionTwinTwin 0.0 1.0 # Twin-Twin interaction coefficients
SFE_0K -0.0396 # stacking fault energy at zero K; TWIP steel: -0.0526; Cu: -0.0396
dSFE_dT 0.0002 # temperature dependance of stacking fault energy

36
examples/ConfigFiles/Phase_Dislotwin_Tungsten.config Normal file
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[Tungsten]
elasticity hooke
plasticity dislotwin
### Material parameters ###
lattice_structure bcc
C11 523.0e9 # From Marinica et al. Journal of Physics: Condensed Matter(2013)
C12 202.0e9
C44 161.0e9
grainsize 2.0e-5 # Average grain size [m]
SolidSolutionStrength 1.5e8 # Strength due to elements in solid solution
### Dislocation glide parameters ###
#per family
Nslip 12
slipburgers 2.72e-10 # Burgers vector of slip system [m]
rhoedge0 1.0e12 # Initial edge dislocation density [m/m**3]
rhoedgedip0 1.0 # Initial edged dipole dislocation density [m/m**3]
v0 1.0e-4 # Initial glide velocity [m/s]
Qedge 2.725e-19 # Activation energy for dislocation glide [J]
p_slip 0.78 # p-exponent in glide velocity
q_slip 1.58 # q-exponent in glide velocity
tau_peierls 2.03e9 # peierls stress (for bcc)
dipoleformationfactor 0 # to have hardening due to dipole formation off
#hardening
CLambdaSlip 10.0 # Adj. parameter controlling dislocation mean free path
D0 4.0e-5 # Vacancy diffusion prefactor [m**2/s]
Qsd 4.5e-19 # Activation energy for climb [J]
Catomicvolume 1.0 # Adj. parameter controlling the atomic volume [in b]
Cedgedipmindistance 1.0 # Adj. parameter controlling the minimum dipole distance [in b]
interaction_slipslip 1 1 1.4 1.4 1.4 1.4

3
examples/ConfigFiles/Phase_Hydrogen.config Normal file
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@ -0,0 +1,3 @@
hydrogenflux_diffusion11 1.0
hydrogenflux_mobility11 1.0
hydrogenVolume 1e-28

16
examples/ConfigFiles/Phase_Isotropic_AluminumIsotropic.yaml Normal file
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@ -0,0 +1,16 @@
# Kuo, J. C., Mikrostrukturmechanik von Bikristallen mit Kippkorngrenzen. Shaker-Verlag 2004. http://edoc.mpg.de/204079
Aluminum:
mechanics:
lattice: aP
elasticity: {C_11: 110.9e9, C_12: 58.34e9, type: hooke}
output: [F, P, Fe, Fp, Lp]
plasticity:
type: isotropic
output: [xi]
xi_0: 31e6
xi_inf: 63e6
dot_gamma_0: 0.001
n: 20
M: 3
h_0: 75e6
a: 2.25

17
examples/ConfigFiles/Phase_Isotropic_FreeSurface.yaml Normal file
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@ -0,0 +1,17 @@
# Maiti and Eisenlohr 2018 Scripta Materialia
Air:
mechanics:
lattice: aP
elasticity: {C_11: 10e9, C_12: 0.0, type: hooke}
output: [F, P, Fe, Fp, Lp]
plasticity:
type: isotropic
output: [xi]
xi_0: 0.3e6
xi_inf: 0.6e6
dot_gamma_0: 0.001
n: 5
M: 3
h_0: 1e6
a: 2
dilatation: true

8
examples/ConfigFiles/Phase_None_IsotropicVolumePreservation.config Normal file
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@ -0,0 +1,8 @@
[IsotropicVolumePreservation]
elasticity hooke
plasticity none
### Material parameters ###
lattice_structure iso
C11 100.0e9
C12 66.6666667e9

15
examples/ConfigFiles/Phase_None_Orthorhombic.config Normal file
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@ -0,0 +1,15 @@
[Orthorombic]
elasticity hooke
plasticity none
lattice_structure orthorhombic
c11 106.75e9
c22 106.75e9
c33 106.75e9
c12 60.41e9
c13 60.41e9
c23 60.41e9
c44 28.34e9
c55 28.34e9
c66 28.34e9

69
examples/ConfigFiles/Phase_Nonlocal_Aluminum.config Normal file
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@ -0,0 +1,69 @@
[Aluminum]
elasticity hooke
plasticity nonlocal
/nonlocal/
(output) rho_sgl_mob_edg_pos
(output) rho_sgl_imm_edg_pos
(output) rho_sgl_mob_edg_neg
(output) rho_sgl_imm_edg_neg
(output) rho_sgl_mob_scr_pos
(output) rho_sgl_imm_scr_pos
(output) rho_sgl_mob_scr_neg
(output) rho_sgl_imm_scr_neg
(output) rho_dip_edg
(output) rho_dip_scr
(output) rho_forest
(output) gamma
(output) tau_pass
(output) v_edg_pos
(output) v_edg_neg
(output) v_scr_pos
(output) v_scr_neg
lattice_structure fcc
Nslip 12 # number of slip systems
c11 106.75e9 # elastic constants
c12 60.41e9
c44 28.34e9
burgers 2.86e-10 # Burgers vector in m
rhoSglEdgePos0 0.25e10 # Initial positive edge single dislocation density in m/m**3 (per slip family)
rhoSglEdgeNeg0 0.25e10 # Initial negative edge single dislocation density in m/m**3 (per slip family)
rhoSglScrewPos0 0.25e10 # Initial positive screw single dislocation density in m/m**3 (per slip family)
rhoSglScrewNeg0 0.25e10 # Initial negative screw single dislocation density in m/m**3 (per slip family)
rhoDipEdge0 1e8 # Initial edge dipole dislocation density in m/m**3 (per slip family)
rhoDipScrew0 1e8 # Initial screw dipole dislocation density in m/m**3 (per slip family)
rhoSglScatter 0 # standard deviation of scatter in initial single dislocation density
#rhoSglRandom 1e12 # randomly distributed total dislocation density (sum over all slip systems and types) in m/m**3
#rhoSglRandomBinning 1 # binning size of randomly distributed dislocations (number of dislocations per ip volume)
minimumDipoleHeightEdge 2e-9 # minimum distance for stable edge dipoles in m (per slip family)
minimumDipoleHeightScrew 2e-9 # minimum distance for stable screw dipoles in m (per slip family)
lambda0 80 # prefactor for mean free path
edgeMultiplication 0.1 # factor to which edges contribute to multiplication
atomicVolume 1.7e-29 # atomic volume in m**3
selfdiffusionPrefactor 1e-4 # prefactor for self-diffusion coefficient in m**2/s
selfdiffusionEnergy 2.3e-19 # activation enthalpy for seld-diffusion in J
solidSolutionEnergy 2e-19 # activation energy of solid solution particles in J
solidSolutionConcentration 1e-5 # concentration of solid solution in parts per b^3
solidSolutionSize 2 # size of solid solution obstacles in multiples of burgers vector length
peierlsStressEdge 1e5 # Peierls stress for edges in Pa (per slip family)
peierlsStressScrew 1e5 # Peierls stress for screws in Pa (per slip family)
doublekinkWidth 10 # width of double kinks in multiples of burgers vector length b
viscosity 1e-4 # viscosity for dislocation glide in Pa s
p 1 # exponent for thermal barrier profile
q 1 # exponent for thermal barrier profile
attackFrequency 50e9 # attack frequency in Hz
surfaceTransmissivity 1.0 # transmissivity of free surfaces for dislocation flux
grainboundaryTransmissivity 0.0 # transmissivity of grain boundaries for dislocation flux (grain bundaries are identified as interfaces with different textures on both sides); if not set or set to negative number, the subroutine automatically determines the transmissivity at the grain boundary
interaction_SlipSlip 0 0 0.625 0.07 0.137 0.122 # Dislocation interaction coefficient
linetension 0.8 # constant indicating the effect of the line tension on the hardening coefficients (0 to 1)
edgejog 1.0 # fraction of annihilated screw dipoles that forms edge jogs (0 to 1)
shortRangeStressCorrection 0 # switch for use of short range correction stress
cutoffRadius 1e-3 # cutoff radius for dislocation stress in m
CFLfactor 2.0 # safety factor for CFL flux check (numerical parameter)
significantRho 1e6 # minimum dislocation density considered relevant in m/m**3
#significantN 0.1 # minimum dislocation number per ip considered relevant
randomMultiplication 0 # switch for probabilistic extension of multiplication rate

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examples/ConfigFiles/Phase_Nonlocal_Nickel.config Normal file
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[Ni_nonlocal]
elasticity hooke
plasticity nonlocal
/nonlocal/
(output) rho_sgl_mob_edg_pos
(output) rho_sgl_imm_edg_pos
(output) rho_sgl_mob_edg_neg
(output) rho_sgl_imm_edg_neg
(output) rho_sgl_mob_scr_pos
(output) rho_sgl_imm_scr_pos
(output) rho_sgl_mob_scr_neg
(output) rho_sgl_imm_scr_neg
(output) rho_dip_edg
(output) rho_dip_scr
(output) rho_forest
(output) gamma
(output) tau_pass
(output) v_edg_pos
(output) v_edg_neg
(output) v_scr_pos
(output) v_scr_neg
lattice_structure fcc
Nslip 12 # number of slip systems per family
c11 246.5e9
c12 147.3e9
c44 124.7e9
burgers 2.48e-10 # Burgers vector in m
rhoSglEdgePos0 6e10 # Initial positive edge single dislocation density in m/m**3
rhoSglEdgeNeg0 6e10 # Initial negative edge single dislocation density in m/m**3
rhoSglScrewPos0 6e10 # Initial positive screw single dislocation density in m/m**3
rhoSglScrewNeg0 6e10 # Initial negative screw single dislocation density in m/m**3
rhoDipEdge0 0 # Initial edge dipole dislocation density in m/m**3
rhoDipScrew0 0 # Initial screw dipole dislocation density in m/m**3
rhoSglScatter 0
minimumDipoleHeightEdge 2.6e-9 # 3.0e-9 # minimum distance for stable edge dipoles in m
minimumDipoleHeightScrew 12.0e-9 # 50e-9 # minimum distance for stable screw dipoles in m
lambda0 45 # 33 # prefactor for mean free path
edgeMultiplication 0.1
randomMultiplication 0
atomicVolume 1.2e-29
selfdiffusionPrefactor 1.9e-4 # Gottstein p.168 # prefactor for self-diffusion coefficient
selfdiffusionEnergy 5.1e-19 # Gottstein p.168 # activation energy self-diffusion
solidSolutionEnergy 1.8e-19 # activation energy of solid solution particles in J
solidSolutionConcentration 5e-7 # 1e-7
solidSolutionSize 1.0
peierlsStressEdge 1e5 # Peierls stress for edges in Pa (per slip family)
peierlsStressScrew 1e5 # Peierls stress for screws in Pa (per slip family)
doublekinkWidth 10 # width of double kinks in multiples of burgers vector length b
viscosity 1e-3 # viscosity for dislocation glide in Pa s
p 1 # exponent for thermal barrier profile
q 1 # exponent for thermal barrier profile
attackFrequency 50e9 # attack frequency in Hz
surfaceTransmissivity 1.0 # transmissivity of free surfaces for dislocation flux
grainBoundaryTransmissivity 0.0
significantRho 1e8 # dislocation density considered relevant in m/m**3
significantN 1
shortRangeStressCorrection 0
CFLfactor 1.1 # safety factor for CFL flux check (numerical parameter)
r 1
interaction_SlipSlip 0 0 0.625 0.07 0.137 0.122 # Dislocation interaction coefficient
linetension 0.8
edgejog 0.01 # 0.2

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examples/ConfigFiles/Phase_Phenopowerlaw_Aluminum.config Normal file
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[Aluminum]
elasticity hooke
plasticity phenopowerlaw
(output) resistance_slip
(output) accumulatedshear_slip
lattice_structure fcc
Nslip 12 # per family
c11 106.75e9
c12 60.41e9
c44 28.34e9
gdot0_slip 0.001
n_slip 20
tau0_slip 31e6 # per family
tausat_slip 63e6 # per family
a_slip 2.25
h0_slipslip 75e6
interaction_slipslip 1 1 1.4 1.4 1.4 1.4

17
examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Ferrite.yaml Normal file
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# Tasan et.al. 2015 Acta Materalia
# Tasan et.al. 2015 International Journal of Plasticity
# Diehl et.al. 2015 Meccanica
Ferrite:
mechanics:
lattice: cI
elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
plasticity:
N_sl: [12, 12]
a_sl: 2.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 1000.0e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
type: phenopowerlaw
xi_0_sl: [95.e6, 96.e6]
xi_inf_sl: [222.e6, 412.7e6]

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examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.yaml Normal file
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# Tasan et.al. 2015 Acta Materalia
# Tasan et.al. 2015 International Journal of Plasticity
# Diehl et.al. 2015 Meccanica
Martensite:
mechanics:
lattice: cI
elasticity: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: hooke}
plasticity:
N_sl: [12, 12]
a_sl: 2.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 563.0e9
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
type: phenopowerlaw
xi_0_sl: [405.8e6, 456.7e6]
xi_inf_sl: [872.9e6, 971.2e6]

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examples/ConfigFiles/Phase_Phenopowerlaw_Gold.config Normal file
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# parameters fitted by D. Ma to:
# I. Kovács, G. Vörös
# On the mathematical description of the tensile stress-strain curves of polycrystalline face centered cubic metals
# International Journal of Plasticity, Volume 12, Issue 1, 1996, Pages 35–43
# DOI: 10.1016/S0749-6419(95)00043-7
[gold_phenopowerlaw]
elasticity hooke
plasticity phenopowerlaw
(output) resistance_slip
lattice_structure fcc
Nslip 12 # per family
c11 191.0e9
c12 162.0e9
c44 42.20e9
gdot0_slip 0.001
n_slip 83.3
tau0_slip 26.25e6 # per family
tausat_slip 53.00e6 # per family
a_slip 1.0
h0_slipslip 75e6
interaction_slipslip 1 1 1.4 1.4 1.4 1.4

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examples/ConfigFiles/Phase_Phenopowerlaw_Magnesium.config Normal file
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#-------------------#
<phase>
#-------------------#
/echo/
[Mg]
plasticity phenopowerlaw
elasticity hooke
(output) resistance_slip
(output) resistance_twin
lattice_structure hex
c/a 1.62350 # from Tromans 2011, Elastic Anisotropy of HCP Metal Crystals and Polycrystals
c11 59.3e9 # - " -
c33 61.5e9 # - " -
c44 16.4e9 # - " -
c12 25.7e9 # - " -
c13 21.4e9 # - " -
# basal prism prism pyr(a) pyr(c+a) pyr(c+a)
Nslip 3 3 0 6 0 6 # from Agnew et al 2006, Validating a polycrystal model for the elastoplastic response of mg alloy AZ32 using in situ neutron diffraction
# T1 C1 T2 C2
Ntwin 6 0 0 6 # - " -
# basal prism prism pyr(a) pyr(c+a) pyr(c+a)
tau0_slip 10.0e6 55.0e6 0 60.0e6 0.0 60.0e6 # - " - table 1, pyr(a) set to pyr(c+a)
tausat_slip 40.0e6 135.0e6 0 150.0e6 0.0 150.0e6 # - " - table 1, pyr(a) set to pyr(c+a)
# T1 C1 T2 C2
tau0_twin 40e6 0.0 0.0 60.0e6 # - " - table 1, compressive twin guessed by Steffi, tensile twin modified to match experimental results
h0_twintwin 50.0e6 # - " - table 1, same range as theta_0
h0_slipslip 500.0e6 # - " - table 1, same range as theta_0
h0_twinslip 150.0e6 # guessing
interaction_slipslip 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 # just guessing
interaction_twintwin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 # - " -
interaction_sliptwin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 # - " -
interaction_twinslip 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 # - " -
####################################################
# open for discussion
####################################################
n_twin 20
n_slip 20
gdot0_twin 0.001
gdot0_slip 0.001
twin_b 0
twin_c 0
twin_d 20
twin_e 20
a_slip 2.25
s_pr 10.0 # push-up factor for slip saturation due to twinning

23
examples/ConfigFiles/Phase_Phenopowerlaw_cpTi-alpha.config Normal file
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[cpTi-alpha]
plasticity phenopowerlaw
elasticity hooke
lattice_structure hex
covera_ratio 1.587
# M. Levy, Handbook of Elastic Properties of Solids, Liquids, and Gases (2001)
c11 160.0e9
c12 90.0e9
c13 66.0e9
c33 181.7e9
c44 46.5e9
# C. Zambaldi, "Orientation informed nanoindentation of a-titanium: Indentation pileup in hexagonal metals deforming by prismatic slip", J. Mater. Res., Vol. 27, No. 1, Jan 14, 2012
gdot0_slip 0.001
n_slip 20
nslip 3 3 0 6
tau0_slip 349.3e6 150e6 0 1107.9e6
tausat_slip 568.6e6 1502.2e6 0 3420.1e6
a_slip 2
h0_slipslip 15e6
interaction_slipslip 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

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thermal_conductivity11 237.0
specific_heat 910.0
mass_density 2700.0
reference_temperature 300.0

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examples/ConfigFiles/Source_Damage_IsoBrittle.config Normal file
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(source) damage_isoBrittle
isobrittle_criticalStrainEnergy 1400000.0
isobrittle_atol 0.01
isobrittle_N 1.0
(output) isoBrittle_DrivingForce

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examples/ConfigFiles/Source_Thermal_Dissipation.config Normal file
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(source) thermal_dissipation
dissipation_ColdWorkCoeff 0.95

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examples/ConfigFiles/Texture_Gauss_001.config Normal file
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[001]
(gauss) phi1 0.000 Phi 0.000 phi2 0.000

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examples/ConfigFiles/Texture_Gauss_101.config Normal file
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[101]
(gauss) phi1 0.000 Phi 45.000 phi2 90.000

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examples/ConfigFiles/Texture_Gauss_111.config Normal file
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[111]
(gauss) phi1 0.000 Phi 54.7356 phi2 45.000

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examples/ConfigFiles/Texture_Gauss_123.config Normal file
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[123]
(gauss) phi1 209.805 Phi 29.206 phi2 63.435

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examples/ConfigFiles/debug.yaml Normal file
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### debugging parameters ###
## case sensitive keys
# example:
# --------
# mesh: [basic, extensive] # switches on the "basic" and "extensive" debugging in mesh-related functions/subroutines
#
mesh: [basic,extensive] # mesh.f90, possible value: basic, extensive
material: [basic, extensive] # material.f90, possible values: basic, extensive
constitutive: [basic, extensive, selective] # constitutive_*.f90 possible values: basic, extensive, selective
crystallite: [basic, extensive, selective] # crystallite.f90 possible values: basic, extensive, selective
homogenization: [basic, extensive, selective] # homogenization_*.f90 possible values: basic, extensive, selective
cpfem: [basic, extensive, selective] # CPFEM.f90 possible values: basic, extensive, selective
grid: [basic, fft, restart, divergence, rotation, petsc] # DAMASK_spectral.f90 possible values: basic, fft, restart, divergence, rotation, petsc
marc: [basic] # MSC.MARC FEM solver possible values: basic
#
# Parameters for selective
element: 1 # selected element for debugging
integrationpoint: 1 # selected integration point for debugging
grain: 1 # selected grain at ip for debugging

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# The material.config file needs to specify five parts:
# homogenization, microstructure, crystallite, phase, and texture.
# You can either put the full text in here or include suited separate files
<homogenization>
{./Homogenization_Isostrain_SX.config}
<microstructure>
[one_only]
crystallite 1
(constituent) phase 1 texture 1 fraction 1.0
<crystallite>
{./Crystallite_All.config}
<phase>
{./Phase_Phenopowerlaw_Aluminum.config}
<texture>
{./Texture_Gauss_001.config}

86
examples/ConfigFiles/numerics.yaml Normal file
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# Available numerical parameters
# Case sensitive keys
homogenization:
mech:
RGC:
atol: 1.0e+4 # absolute tolerance of RGC residuum (in Pa)
rtol: 1.0e-3 # relative ...
amax: 1.0e+10 # absolute upper-limit of RGC residuum (in Pa)
rmax: 1.0e+2 # relative ...
perturbpenalty: 1.0e-7 # perturbation for computing penalty tangent
relevantmismatch: 1.0e-5 # minimum threshold of mismatch
viscositypower: 1.0e+0 # power (sensitivity rate) of numerical viscosity in RGC scheme
viscositymodulus: 0.0e+0 # stress modulus of RGC numerical viscosity (zero = without numerical viscosity)
# suggestion: larger than the aTol_RGC but still far below the expected flow stress of material
refrelaxationrate: 1.0e-3 # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
maxrelaxationrate: 1.0e+0 # threshold of maximum relaxation vector increment (if exceed this then cutback)
maxvoldiscrepancy: 1.0e-5 # maximum allowable relative volume discrepancy
voldiscrepancymod: 1.0e+12
discrepancypower: 5.0
generic:
subStepMin: 1.0e-3 # minimum (relative) size of sub-step allowed during cutback in homogenization
subStepSize: 0.25 # size of substep when cutback introduced in homogenization (value between 0 and 1)
stepIncrease: 1.5 # increase of next substep size when previous substep converged in homogenization (value higher than 1)
nMPstate: 10 # materialpoint state loop limit
grid:
eps_div_atol: 1.0e-3 # absolute tolerance for fulfillment of stress equilibrium
eps_div_rtol: 5.0e-4 # relative tolerance for fulfillment of stress equilibrium
eps_curl_atol: 1.0e-12 # absolute tolerance for fulfillment of strain compatibility
eps_curl_rtol: 5.0e-4 # relative tolerance for fulfillment of strain compatibility
eps_stress_atol: 1.0e3 # absolute tolerance for fulfillment of stress BC
eps_stress_rtol: 0.01 # relative tolerance for fulfillment of stress BC
eps_damage_atol: 1.0e-2 # absolute tolerance for damage evolution
eps_damage_rtol: 1.0e-6 # relative tolerance for damage evolution
eps_thermal_atol: 1.0e-2 # absolute tolerance for thermal equilibrium
eps_thermal_rtol: 1.0e-6 # relative tolerance for thermal equilibrium
itmax: 250 # Maximum iteration number
itmin: 2 # Minimum iteration number
fftw_timelimit: -1.0 # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
fftw_plan_mode: FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag
maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
maxStaggeredIter: 10 # max number of field level staggered iterations
memory_efficient: 1 # Precalculate Gamma-operator (81 double per point)
update_gamma: false # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
divergence_correction: 2 # Use size-independent divergence criterion
derivative: continuous # Approximation used for derivatives in Fourier space
solver: Basic # Type of spectral solver (BasicPETSc/Polarisation/FEM)
petsc_options: -snes_type ngmres -snes_ngmres_anderson # PetSc solver options
alpha: 1.0 # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
beta: 1.0 # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
mesh:
maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
maxStaggeredIter: 10 # max number of field level staggered iterations
structorder: 2 # order of displacement shape functions (when mesh is defined)
bbarstabilisation: false
integrationorder: 2 # order of quadrature rule required (when mesh is defined)
itmax: 250 # Maximum iteration number
itmin: 2 # Minimum iteration number
eps_struct_atol: 1.0e-10 # absolute tolerance for mechanical equilibrium
eps_struct_rtol: 1.0e-4 # relative tolerance for mechanical equilibrium
crystallite:
subStepMin: 1.0e-3 # minimum (relative) size of sub-step allowed during cutback in crystallite
subStepSize: 0.25 # size of substep when cutback introduced in crystallite (value between 0 and 1)
stepIncrease: 1.5 # increase of next substep size when previous substep converged in crystallite (value higher than 1)
subStepSizeLp: 0.5 # size of first substep when cutback in Lp calculation
subStepSizeLi: 0.5 # size of first substep when cutback in Li calculation
nState: 10 # state loop limit
nStress: 40 # stress loop limit
rtol_State: 1.0e-6 # relative tolerance in crystallite state loop (abs tol provided by constitutive law)
rtol_Stress: 1.0e-6 # relative tolerance in crystallite stress loop (Lp residuum)
atol_Stress: 1.0e-8 # absolute tolerance in crystallite stress loop (Lp residuum!)
integrator: FPI # integration method (FPI = Fixed Point Iteration, Euler = Euler, AdaptiveEuler = Adaptive Euler, RK4 = classical 4th order Runge-Kutta, RKCK45 = 5th order Runge-Kutta Cash-Karp)
iJacoLpresiduum: 1 # frequency of Jacobian update of residuum in Lp
commercialFEM:
unitlength: 1 # physical length of one computational length unit
generic:
charLength: 1.0 # characteristic length scale for gradient problems.
random_seed: 0 # fixed seeding for pseudo-random number generator, Default 0: use random seed.
residualStiffness: 1.0e-6 # non-zero residual damage.

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examples/FEM/polyXtal/material.yaml Normal file
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homogenization:
SX:
N_constituents: 1
mechanics: {type: none}
phase:
Aluminum:
mechanics:
lattice: cF
output: [F, P, F_e, F_p, L_p]
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
plasticity:
N_sl: [12]
a_sl: 2.25
atol_xi: 1.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
output: [xi_sl]
type: phenopowerlaw
xi_0_sl: [31e6]
xi_inf_sl: [63e6]
material:
- constituents:
- O: [0.12807292351503236, 0.22200469518411023, 0.6352813278477609, -0.7285114110750144]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.372279509887385, 0.7538147166654958, 0.5325170025119552, -0.09796418474222598]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.36250483607280015, 0.1909385526545633, 0.22801354774620894, 0.883256777487838]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.732294920525089, 0.5171063011556195, -0.1407961220188403, 0.4201448258669421]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.708826030342622, -0.6702053835750753, -0.20103371291967786, -0.08930760776907508]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5987257793404215, -0.07651654961032513, 0.5682302685884709, 0.5592736545277363]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.06694940093926707, -0.30782756132267486, -0.12043616569331547, 0.9414112279960869]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.18461382116884548, -0.6204161624733774, -0.29958251820830917, 0.700893599028564]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.9169840196863235, -0.06434514294945529, -0.39316017660689456, -0.02061760774585527]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.6721337568887824, 0.25328061978301336, 0.695177984796291, 0.028508068111876502]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5634397986285561, 0.5706880594373327, 0.08060455928790704, 0.5919067808017289]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5400408176755693, -0.4956697116684921, 0.14064883310776702, 0.6654963245008945]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.07812412485408982, 0.5540083408137547, 0.5031719732018802, -0.6586268631089227]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.41240828720357114, -0.026821321952330345, -0.06656740215323173, -0.9081678271691396]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.3658567189933218, -0.6119251240676276, 0.3102501533620181, -0.6288412725331445]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.2308179184918794, 0.26432722557112004, -0.14038019870347257, -0.925822664518926]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.4363489638426341, -0.5213523479018052, -0.37065469878209856, -0.6327767421148525]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
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3
examples/FEM/polyXtal/numerics.config Normal file
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@ -0,0 +1,3 @@
residualStiffness 0.001
charLength 0.02
petsc_options -mech_snes_type newtonls -mech_ksp_type fgmres -mech_pc_type ml -mech_ksp_monitor

210313
examples/FEM/polyXtal/polyXtal_100grains.msh Normal file
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File diff suppressed because it is too large Load Diff

113546
examples/FEM/polyXtal/polyXtal_20grains.msh Normal file
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File diff suppressed because it is too large Load Diff

9
examples/FEM/polyXtal/tensionZ.load Normal file
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@ -0,0 +1,9 @@
#initial elastic step
$Loadcase 1 time 0.0005 incs 1 frequency 5
Face 1 X 0.01
Face 2 X 0.00
$EndLoadcase
$Loadcase 2 time 10.0 incs 200 frequency 5
Face 1 X 0.01
Face 2 X 0.00
$EndLoadcase

429
examples/MSC.Marc/material.config Normal file
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#-------------------#
<homogenization>
#-------------------#
{../ConfigFiles/Homogenization_None_Dummy.config}
#-------------------#
<microstructure>
#-------------------#
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#-------------------#
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#-------------------#
{../ConfigFiles/Phase_Phenopowerlaw_Aluminum.config}
{../ConfigFiles/Phase_Isotropic_AluminumIsotropic.config}

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examples/MSC.Marc/rotation.mud Normal file
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examples/Marc/material.yaml
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@ -1,426 +0,0 @@
---
homogenization:
SX:
N_constituents: 1
mechanical: {type: pass}
phase:
Aluminum:
lattice: cF
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {type: Hooke, C_11: 106.75e+9, C_12: 60.41e+9, C_44: 28.34e+9}
plastic:
type: phenopowerlaw
N_sl: [12]
a_sl: [2.25]
atol_xi: 1.0
dot_gamma_0_sl: [0.001]
h_0_sl-sl: [75.e+6]
h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
n_sl: [20]
output: [xi_sl]
xi_0_sl: [31.e+6]
xi_inf_sl: [63.e+6]
material:
- constituents:
- O: [0.31638628373524325, 0.4606971763404367, -0.25136671882289513, 0.7902357900300152]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.17926942151539643, -0.8129164299504208, -0.5453207208299451, -0.09825814907531387]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.11156578191572807, -0.4904242197947781, -0.8051447086471791, 0.3142915192646224]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.050875167730042026, -0.4676541613791777, -0.3231762099798638, -0.8211385022980162]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.5736388730744205, 0.030011807121272376, 0.1793738934298104, -0.7986630961094017]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.3524596363123286, 0.8260984090345517, 0.4361208241824434, 0.05596650851705724]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.1475195192105493, -0.2681290123533707, -0.8885681859138441, -0.3417475722928759]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.3878621882257487, -0.4133490094014299, -0.5962575110690821, 0.5684914246189594]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.44765430421636465, 0.1688301032261743, 0.5590033642770855, 0.6772128608407416]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.3154783988579777, -0.893128078628195, 0.126738882437621, 0.294504449369408]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.01177697706652547, -0.8423157700616575, 0.4660610852557732, -0.2704672089677829]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.6023412506865766, 0.33897759335409144, -0.587639839755177, 0.42066450724741294]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.1457746940340264, 0.33010317541439926, 0.7204157567665017, 0.592269169857055]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.10885124011262147, 0.38223867611365064, -0.5398450127934588, -0.7420325896959369]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.3329465044039982, 0.005520408719519113, 0.4218135102429913, 0.843320527954356]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.2773927866814888, 0.282254093261412, -0.9094550709020325, -0.12758268983226237]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.22508894523834683, 0.3481870269276267, -0.6119961977184769, -0.673469683793499]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.7972172843203117, -0.42474780085647684, -0.2632560619322889, 0.3387183979420616]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.1856727896017474, 0.5407410320424911, 0.8064864929236231, 0.15067942194898976]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.35572128347826554, -0.21063165012009927, 0.7164748021511587, -0.561925737380588]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.951689791582057, -0.18424932026485139, 0.24330606914616992, 0.03377699360630425]
phase: Aluminum
v: 1.0
homogenization: SX
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- O: [0.7518830912041409, -0.6350086418080308, 0.03666967302842633, -0.17346808660504054]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.45893176203555247, -0.10107069709110554, -0.8532524342056044, -0.22611199770616278]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.6863555826979106, 0.7132418012703317, -0.12068837363804946, -0.07507638436064179]
phase: Aluminum
v: 1.0
homogenization: SX
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- O: [0.5031196491913161, 0.7534072343296819, -0.418000862383123, 0.0672565008327974]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.5354367280219723, 0.1489275079865293, -0.5066200327507001, 0.6591390218047527]
phase: Aluminum
v: 1.0
homogenization: SX
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- O: [0.7481103019200436, -0.6384221488364733, 0.14256832672505068, -0.11145585785834745]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.02565565294273664, 0.5032076562445432, -0.10524431346049941, -0.8573490984734187]
phase: Aluminum
v: 1.0
homogenization: SX
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- O: [0.09677483527453862, 0.42211465960588607, 0.39550590793620377, -0.8099561236208737]
phase: Aluminum
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homogenization: SX
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- O: [0.5682732488475628, -0.018709507415836685, 0.5596636589678777, 0.6029030252098423]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.520651625785196, 0.5331055583395244, -0.1753591314180096, 0.6434046341634921]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.7323990700263593, 0.5135195038892626, -0.28947480564659256, -0.34072519461542217]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.2379144266672964, 0.9451799147482833, -0.022386636015155, 0.2225544716870999]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.6929401940723844, 0.6921675787458842, 0.04806193711709397, 0.196030560302569]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.114679536930033, -0.02786128070118354, -0.2458076367959361, -0.9621075607955694]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.5536359330028813, 0.3398797644491804, 0.6552731815916284, -0.3854686198548249]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.9501825140749718, -0.17348508997627773, -0.023693401768133945, 0.2578657329207251]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.5269902873788485, -0.38600076480335854, 0.7335400729523406, -0.18762624537269798]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.16353281877366127, -0.8502634877258836, 0.2921682908502614, -0.4061363175656595]
phase: Aluminum
v: 1.0
homogenization: SX
- constituents:
- O: [0.2506727462997232, 0.38078481221063915, -0.8812340677720474, -0.12487040822466101]
phase: Aluminum
v: 1.0
homogenization: SX
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- O: [0.53797656304294, 0.04453446570800863, -0.73466834243862, -0.41092618023082744]
phase: Aluminum
v: 1.0
homogenization: SX
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- O: [0.5147765687773858, -0.012009003671292302, 0.8506194553313438, -0.10633630744205957]
phase: Aluminum
v: 1.0
homogenization: SX
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- O: [0.45770418863630163, 0.46122438992768267, -0.5413625109006552, 0.5335780820385708]
phase: Aluminum
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homogenization: SX
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- O: [0.12028049877433303, 0.5509971760365859, 0.5424247126754088, 0.6226637493007807]
phase: Aluminum
v: 1.0
homogenization: SX
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- O: [0.1208751835697386, -0.11646202949704858, 0.1842663733100575, -0.9684377570859003]
phase: Aluminum
v: 1.0
homogenization: SX
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- O: [0.24961872240151486, 0.29610154171987574, -0.885460753706652, 0.2568533123457741]
phase: Aluminum
v: 1.0
homogenization: SX
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- O: [0.4494732523235404, 0.8130366919200476, -0.22342614248113637, -0.2950015116798619]
phase: Aluminum
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homogenization: SX
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- O: [0.3566054427707518, 0.6009999195769142, 0.6204413194609187, 0.35592727341468655]
phase: Aluminum
v: 1.0
homogenization: SX
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- O: [0.041340362458678996, -0.7766310224212297, -0.446615292586641, 0.4423460295656439]
phase: Aluminum
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homogenization: SX
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1189
examples/Marc/r-value_texture.dat
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7
examples/SpectralMethod/EshelbyInclusion/config/elastic_Ti.config Normal file
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elasticity hooke
c11 160.0e9
c12 90.0e9
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11
examples/SpectralMethod/EshelbyInclusion/config/elastic_fullyAnisotropic.config Normal file
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elasticity hooke
c11 100.0e9
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4
examples/SpectralMethod/EshelbyInclusion/config/elastic_isotropic.config Normal file
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elasticity hooke
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3
examples/SpectralMethod/EshelbyInclusion/config/thermal.config Normal file
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reference_temperature 300.0
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mass_density 1

8
examples/SpectralMethod/EshelbyInclusion/config/thermalExpansion_Ti.config Normal file
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(kinematics) thermal_expansion
thermal_expansion11 9.5e-6
thermal_expansion22 9.5e-6
thermal_expansion33 5.6e-6
(source) thermal_externalheat
externalheat_time 0 500 500.001 1000 # 500 secs supplying 1 Watt, then removing 1 Watt
externalheat_rate 1 1 -1 -1

9
examples/SpectralMethod/EshelbyInclusion/config/thermalExpansion_fullyAnisotropic.config Normal file
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(kinematics) thermal_expansion
thermal_expansion11 5e-6
thermal_expansion22 10e-6
thermal_expansion33 20e-6
lattice_structure orthorhombic
(source) thermal_externalheat
externalheat_time 0 500 500.001 1000 # 500 secs supplying 1 Watt, then removing 1 Watt
externalheat_rate 1 1 -1 -1

6
examples/SpectralMethod/EshelbyInclusion/config/thermalExpansion_isotropic.config Normal file
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(kinematics) thermal_expansion
thermal_expansion11 10e-6
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externalheat_rate 1 1 -1 -1

427
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examples/SpectralMethod/EshelbyInclusion/geom/isotropic_rotated.geom Normal file
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9 header
geom_addPrimitive v2.0.1-1073-gc544fa1 -c 32 32 32 -d -16 -16 -16 inclusion.geom
geom_canvas v2.0.1-1073-gc544fa1 -o 16 16 16 -g 32 32 32
geom_translate v2.0.1-1073-gc544fa1 -s 2,5 isotropic_rotated.geom
geom_pack v2.0.1-1073-gc544fa1 Ti_Ti.geom isotropic_anisotropic.geom isotropic_isotropic.geom isotropic_rotated.geom
grid a 32 b 32 c 32
size x 0.5 y 0.5 z 0.5
origin x 0.25 y 0.25 z 0.25
homogenization 1
microstructures 2
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122
examples/SpectralMethod/EshelbyInclusion/material.config Normal file
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@ -0,0 +1,122 @@
#-------------------#
<homogenization>
#-------------------#
[direct]
mech none
thermal adiabatic
t0 330.0
(output) temperature
#-------------------#
<phase>
#-------------------#
#.................
[isotropic matrix]
lattice_structure iso
plasticity none
{config/elastic_isotropic.config}
{config/thermal.config}
(output) f
(output) p
(output) fe
(output) fi
(output) fp
#.................
[Ti matrix]
lattice_structure hex
c/a 1.587
plasticity none
{config/elastic_Ti.config}
{config/thermal.config}
(output) f
(output) p
(output) fe
(output) fi
(output) fp
#.................
[isotropic inclusion]
lattice_structure iso
plasticity none
{config/elastic_isotropic.config}
{config/thermal.config}
{config/thermalExpansion_isotropic.config}
(output) f
(output) p
(output) fe
(output) fi
(output) fp
#.................
[anisotropic inclusion]
lattice_structure orthorhombic
plasticity none
{config/elastic_fullyAnisotropic.config}
{config/thermal.config}
{config/thermalExpansion_fullyAnisotropic.config}
(output) f
(output) p
(output) fe
(output) fi
(output) fp
#.................
[Ti inclusion]
lattice_structure hex
c/a 1.587
plasticity none
{config/elastic_Ti.config}
{config/thermal.config}
{config/thermalExpansion_Ti.config}
(output) f
(output) p
(output) fe
(output) fi
(output) fp
#--------------------------#
<microstructure>
#--------------------------#
[isotropic matrix]
(constituent) phase 1 texture 1 fraction 1.0
[Ti matrix]
(constituent) phase 2 texture 1 fraction 1.0
[isotropic inclusion]
(constituent) phase 3 texture 1 fraction 1.0
[anisotropic inclusion]
(constituent) phase 4 texture 1 fraction 1.0
[rotated inclusion]
(constituent) phase 4 texture 2 fraction 1.0
[Ti inclusion]
(constituent) phase 5 texture 1 fraction 1.0
#--------------------------#
<texture>
#--------------------------#
[cube]
(gauss) phi1 0.0 Phi 0.0 phi2 0.0
[rotated]
(gauss) phi1 0.0 Phi 45.0 phi2 0.0

5
examples/SpectralMethod/EshelbyInclusion/numerics.config Normal file
View File

@ -0,0 +1,5 @@
#spectralsolver polarisation
spectralderivative fwbw_difference
err_div_tolrel 1e-3
itmin 2
petsc_options -mech_snes_type anderson -mech_snes_anderson_beta 1.0 -mech_snes_anderson_restart 10 -thermal_snes_type anderson -thermal_snes_anderson_beta 1.0

1
examples/SpectralMethod/EshelbyInclusion/thermal.load Normal file
View File

@ -0,0 +1 @@
Fdot 0 0 0 0 0 0 0 0 0 stress * * * * * * * * * time 1000 incs 10

24
examples/SpectralMethod/Polycrystal/20grains.seeds Normal file
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3 header
grid a 16 b 16 c 16
random seed 0
1_pos 2_pos 3_pos 1_euler 2_euler 3_euler
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0.562988 0.536813 0.703540 152.515728 139.769395 240.036018
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0.812988 0.724313 0.016040 157.531396 135.503513 75.737722
0.187988 0.161813 0.266040 321.038280 27.209843 46.413467
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0.937988 0.599313 0.953540 138.038947 99.827132 130.935878
0.937988 0.349313 0.578540 285.021014 118.092004 205.270837
0.812988 0.661813 0.453540 190.402171 56.738068 157.896545
0.125488 0.411813 0.203540 204.496042 95.031265 355.814582
0.625488 0.224313 0.578540 333.214790 82.133355 36.736132
0.687988 0.161813 0.891040 25.572981 164.242648 75.195632
0.625488 0.161813 0.766040 31.366548 76.392403 58.071426
0.437988 0.724313 0.266040 7.278623 77.044663 235.118997
0.437988 0.099313 0.641040 299.743144 76.475096 91.184977
0.937988 0.911813 0.828540 280.136430 27.439718 167.871878
0.437988 0.411813 0.516040 313.204373 68.676053 87.993213

30
examples/SpectralMethod/Polycrystal/20grains16x16x16.vtr Normal file
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30
examples/SpectralMethod/Polycrystal/20grains32x32x32.vtr Normal file
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examples/SpectralMethod/Polycrystal/20grains64x64x64.vtr Normal file
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126
examples/SpectralMethod/Polycrystal/material.yaml Normal file
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---
homogenization:
SX:
N_constituents: 1
mechanics: {type: none}
material:
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [1.0, 0.0, 0.0, 0.0]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.7936696712125002, -0.28765777461664166, -0.3436487135089419, 0.4113964260949434]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.28645844315788244, -0.022571491243423537, -0.467933059311115, -0.8357456192708106]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.33012772942625784, -0.6781865350268957, 0.6494525351030648, 0.09638521992649676]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.43596817439583935, -0.5982537129781701, 0.046599032277502436, 0.6707106499919265]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.169734823419553, -0.699615227367322, -0.6059581215838098, -0.33844257746495854]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.9698864809294915, 0.1729052643205874, -0.15948307917616958, 0.06315956884687175]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.46205660912967883, 0.3105054068891252, -0.617849551030653, 0.555294529545738]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.4512443497461787, -0.7636045534540555, -0.04739348426715133, -0.45939142396805815]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.2161856212656443, -0.6581450184826598, -0.5498086209601588, 0.4667112513346289]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.8753220715350803, -0.4561599367657419, -0.13298279533852678, -0.08969369719975541]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.11908260752431069, 0.18266024809834172, -0.7144822594012615, -0.664807992845101]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.751104669484278, 0.5585633382623958, -0.34579336397009175, 0.06538900566860861]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.08740438971703973, 0.8991264096610437, -0.4156704205935976, 0.10559485570696363]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.5584325870096193, 0.6016408353068798, -0.14280340445801173, 0.5529814994483859]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.4052725440888093, 0.25253073423599154, 0.5693263597910454, -0.669215876471182]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.7570164606888676, 0.15265448024694664, -0.5998021466848317, 0.20942796551297105]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.6987659297138081, -0.132172211261028, -0.19693254724422338, 0.6748883269678543]
- homogenization: SX
constituents:
- phase: Aluminum
fraction: 1.0
O: [0.7729330445886478, 0.21682179052722322, -0.5207379472917645, 0.2905078484066341]
phase:
Aluminum:
lattice: cF
mechanics:
output: [F, P, F_e, F_p, L_p, O]
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
plasticity:
N_sl: [12]
a_sl: 2.25
atol_xi: 1.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
output: [xi_sl]
type: phenopowerlaw
xi_0_sl: [31e6]
xi_inf_sl: [63e6]

3
examples/SpectralMethod/Polycrystal/numerics.yaml Normal file
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grid:
itmin: 4
itmax: 40

9
examples/SpectralMethod/Polycrystal/shearXY.yaml Normal file
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step:
- mechanics:
dot_F: [0, 0, 0,
1e-3, 0, 0,
0, 0, 0]
discretization:
t: 60
N: 120
f_out: 20

10
examples/SpectralMethod/Polycrystal/shearZX.yaml Normal file
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---
step:
- mechanics:
dot_F: [0, 0, 1e-3,
0, 0, 0,
0, 0, 0]
discretization:
t: 60
N: 120
f_out: 20

25
examples/SpectralMethod/Polycrystal/tensionX.yaml Normal file
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---
step:
- mechanics:
dot_F: [1.0e-3, 0, 0,
0, x, 0,
0, 0, x]
P: [x, x, x,
x, 0, x,
x, x, 0]
discretization:
t: 10
N: 40
f_out: 4
- mechanics:
dot_F: [1.0e-3, 0, 0,
0, x, 0,
0, 0, x]
P: [x, x, x,
x, 0, x,
x, x, 0]
discretization:
t: 60
N: 60
f_out: 4

1
examples/config/homogenization/8grains.yaml
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N_constituents: 8

1
examples/config/homogenization/bicrystal.yaml
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N_constituents: 2

3
examples/config/homogenization/damage/pass_direct.yaml
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# For single point calculations, requires N_constituents = 1
type: pass
output: ['T']

1
examples/config/homogenization/direct.yaml
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N_constituents: 1

8
examples/config/homogenization/mechanical/RGC_8grains.yaml
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# For Relaxed Grain Cluster homogenization, requires N_constituents = 8
type: RGC
D_alpha: [4.0e-06, 4.0e-06, 2.0e-06]
a_g: [0.0, 0.0, 0.0]
c_alpha: 2.0
cluster_size: [2, 2, 2]
output: [M, Delta_V, avg_dot_a, max_dot_a]
xi_alpha: 10.0

3
examples/config/homogenization/mechanical/isostrain_polycrystal.yaml
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# For Taylor homogenization with N_constituents > 1
type: isostrain
output: ['F', 'P']

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