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DAMASK_EICMD
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adopted dNeq for constituent fraction sanity check

This commit is contained in:
Philip Eisenlohr 2017-04-30 13:19:56 -04:00
parent a99ff40242 f38fe8a640
commit 592b3d043a
108 changed files with 1266 additions and 1195 deletions
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2
.gitignore vendored
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@ -6,4 +6,4 @@
*.bak *.bak
*~ *~
bin bin
PRIVATE build

209
.gitlab-ci.yml
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@ -14,13 +14,13 @@ stages:
- compileAbaqus2016 - compileAbaqus2016
- compileAbaqus2017 - compileAbaqus2017
- example - example
- updateMaster
- createDocumentation - createDocumentation
- updateMaster
- clean
################################################################################################### ###################################################################################################
before_script: before_script:
- eval 'source $DAMASKROOT/DAMASK_env.sh' - source $DAMASKROOT/DAMASK_env.sh
- module purge
- cd $DAMASKROOT/PRIVATE/testing - cd $DAMASKROOT/PRIVATE/testing
################################################################################################### ###################################################################################################
@ -33,7 +33,7 @@ variables:
#================================================================================================ #================================================================================================
# Shortcut names # Shortcut names
#================================================================================================ #================================================================================================
DAMASKROOT: "$HOME/GitlabCI_Pipeline_$CI_PIPELINE_ID/DAMASK" DAMASKROOT: "$HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID/DAMASK"
#================================================================================================ #================================================================================================
# Names of module files to load # Names of module files to load
@ -53,10 +53,11 @@ variables:
MPICH_Intel: "$MPICH3_2Intel17_0" MPICH_Intel: "$MPICH3_2Intel17_0"
# ++++++++++++ PETSc +++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++ PETSc +++++++++++++++++++++++++++++++++++++++++++++++++
PETSc3_6_4MPICH3_2Intel17_0: "Libraries/PETSc/3.6.4/Intel-17.0-MPICH-3.2" PETSc3_6_4MPICH3_2Intel17_0: "Libraries/PETSc/3.6.4/Intel-17.0-MPICH-3.2"
PETSc3_7_6MPICH3_2Intel17_0: "Libraries/PETSc/3.7.5/Intel-17.0-MPICH-3.2"
PETSc3_7_5MPICH3_2Intel17_0: "Libraries/PETSc/3.7.5/Intel-17.0-MPICH-3.2" PETSc3_7_5MPICH3_2Intel17_0: "Libraries/PETSc/3.7.5/Intel-17.0-MPICH-3.2"
PETSc3_7_5MPICH3_2GNU5_3: "Libraries/PETSc/3.7.5/GNU-5.3-MPICH-3.2" PETSc3_7_5MPICH3_2GNU5_3: "Libraries/PETSc/3.7.5/GNU-5.3-MPICH-3.2"
# ------------ Defaults ---------------------------------------------- # ------------ Defaults ----------------------------------------------
PETSc_MPICH_Intel: "$PETSc3_7_5MPICH3_2Intel17_0" PETSc_MPICH_Intel: "$PETSc3_7_6MPICH3_2Intel17_0"
PETSc_MPICH_GNU: "$PETSc3_7_5MPICH3_2GNU5_3" PETSc_MPICH_GNU: "$PETSc3_7_5MPICH3_2GNU5_3"
# ++++++++++++ FEM +++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++ FEM +++++++++++++++++++++++++++++++++++++++++++++++++++
Abaqus2016: "FEM/Abaqus/2016" Abaqus2016: "FEM/Abaqus/2016"
@ -78,143 +79,239 @@ variables:
checkout: checkout:
stage: prepareAll stage: prepareAll
before_script: before_script:
- echo 'Do nothing' - echo $CI_PIPELINE_ID >> $HOME/GitLabCI.queue
- while [ $(awk "/$CI_PIPELINE_ID/{print NR}" $HOME/GitLabCI.queue) -ne 1 ];do sleep 5m; done
script: script:
- mkdir -p $DAMASKROOT - mkdir -p $DAMASKROOT
- git clone -b GitLabRunner git@magit1.mpie.de:damask/DAMASK.git $DAMASKROOT - git clone -q git@magit1.mpie.de:damask/DAMASK.git $DAMASKROOT
- git clone git@magit1.mpie.de:damask/PRIVATE.git $DAMASKROOT/PRIVATE - cd $DAMASKROOT
- eval 'source $DAMASKROOT/DAMASK_env.sh' - git checkout $CI_COMMIT_SHA
- make -C $DAMASKROOT install - git clone -q git@magit1.mpie.de:damask/PRIVATE.git
- source $DAMASKROOT/DAMASK_env.sh
- make processing
except:
- master
- release
################################################################################################### ###################################################################################################
OrientationRelationship: OrientationRelationship:
stage: preprocessing stage: preprocessing
script: OrientationRelationship/test.py script: OrientationRelationship/test.py
except:
- master
- release
Pre_SeedGeneration: Pre_SeedGeneration:
stage: preprocessing stage: preprocessing
script: PreProcessing_SeedGeneration/test.py script: PreProcessing_SeedGeneration/test.py
except:
- master
- release
Pre_GeomGeneration: Pre_GeomGeneration:
stage: preprocessing stage: preprocessing
script: PreProcessing_GeomGeneration/test.py script: PreProcessing_GeomGeneration/test.py
except:
- master
- release
Pre_GeomModification: Pre_GeomModification:
stage: preprocessing stage: preprocessing
script: PreProcessing_GeomModification/test.py script: PreProcessing_GeomModification/test.py
except:
- master
- release
Pre_General: Pre_General:
stage: preprocessing stage: preprocessing
script: PreProcessing/test.py script: PreProcessing/test.py
except:
- master
- release
Spectral_geometryPacking: Spectral_geometryPacking:
stage: preprocessing stage: preprocessing
script: Spectral_geometryPacking/test.py script: Spectral_geometryPacking/test.py
except:
- master
- release
################################################################################################### ###################################################################################################
Post_General: Post_General:
stage: postprocessing stage: postprocessing
script: PostProcessing/test.py script: PostProcessing/test.py
except:
- master
- release
Post_GeometryReconstruction: Post_GeometryReconstruction:
stage: postprocessing stage: postprocessing
script: Spectral_geometryReconstruction/test.py script: Spectral_geometryReconstruction/test.py
except:
- master
- release
Post_addCurl: Post_addCurl:
stage: postprocessing stage: postprocessing
script: addCurl/test.py script: addCurl/test.py
except:
- master
- release
Post_addDivergence: Post_addDivergence:
stage: postprocessing stage: postprocessing
script: addDivergence/test.py script: addDivergence/test.py
except:
- master
- release
Post_addGradient: Post_addGradient:
stage: postprocessing stage: postprocessing
script: addGradient/test.py script: addGradient/test.py
except:
- master
- release
Post_ParaviewRelated: Post_ParaviewRelated:
stage: postprocessing stage: postprocessing
script: ParaviewRelated/test.py script: ParaviewRelated/test.py
except:
- master
- release
################################################################################################### ###################################################################################################
Compile_Intel: Compile_Intel:
stage: compileSpectralIntel stage: compileSpectralIntel
script: script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel
- SpectralAll_compileIfort/test.py - SpectralAll_compile/test.py
except:
- master
- release
################################################################################################### ###################################################################################################
Compile_GNU: Compile_GNU:
stage: compileSpectralGNU stage: compileSpectralGNU
script: script:
- module load $GNUCompiler $MPICH_GNU $PETSc_MPICH_GNU - module load $GNUCompiler $MPICH_GNU $PETSc_MPICH_GNU
- SpectralAll_compileGfortran/test.py - SpectralAll_compile/test.py
except:
- master
- release
################################################################################################### ###################################################################################################
Compile_Intel_Prepare: Compile_Intel_Prepare:
stage: prepareSpectral stage: prepareSpectral
script: before_script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel
- make -C $DAMASKROOT clean spectral install tidy script:
- cd $DAMASKROOT
- source DAMASK_env.sh
- make clean spectral processing
except:
- master
- release
################################################################################################### ###################################################################################################
Spectral_PackedGeometry: Spectral_PackedGeometry:
stage: spectral stage: spectral
script: Spectral_PackedGeometry/test.py script: Spectral_PackedGeometry/test.py
except:
- master
- release
Spectral_parsingArguments: Spectral_parsingArguments:
stage: spectral stage: spectral
script: Spectral_parsingArguments/test.py script: Spectral_parsingArguments/test.py
except:
- master
- release
StateIntegration_compareVariants: StateIntegration_compareVariants:
stage: spectral stage: spectral
script: StateIntegration_compareVariants/test.py script: StateIntegration_compareVariants/test.py
except:
- master
- release
nonlocal_densityConservation: nonlocal_densityConservation:
stage: spectral stage: spectral
script: nonlocal_densityConservation/test.py script: nonlocal_densityConservation/test.py
except:
- master
- release
Spectral_ipNeighborhood: Spectral_ipNeighborhood:
stage: spectral stage: spectral
script: Spectral_ipNeighborhood/test.py script: Spectral_ipNeighborhood/test.py
except:
- master
- release
Nonlocal_Damage_DetectChanges: Nonlocal_Damage_DetectChanges:
stage: spectral stage: spectral
script: Nonlocal_Damage_DetectChanges/test.py script: Nonlocal_Damage_DetectChanges/test.py
except:
- master
- release
SpectralAll_restart: SpectralAll_restart:
stage: spectral stage: spectral
script: SpectralAll_restart/test.py script: SpectralAll_restart/test.py
except:
- master
- release
SpectralAll_parsingLoadCase: SpectralAll_parsingLoadCase:
stage: spectral stage: spectral
script: SpectralAll_parsingLoadCase/test.py script: SpectralAll_parsingLoadCase/test.py
except:
- master
- release
SpectralBasic_loadCaseRotation: SpectralBasic_loadCaseRotation:
stage: spectral stage: spectral
script: SpectralBasic_loadCaseRotation/test.py script: SpectralBasic_loadCaseRotation/test.py
except:
- master
- release
Spectral_MPI: Spectral_MPI:
stage: spectral stage: spectral
script: script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel
- Spectral_MPI/test.py - Spectral_MPI/test.py
except:
- master
- release
Plasticity_DetectChanges: Plasticity_DetectChanges:
stage: spectral stage: spectral
script: Plasticity_DetectChanges/test.py script: Plasticity_DetectChanges/test.py
except:
- master
- release
Homogenization: Homogenization:
stage: spectral stage: spectral
script: Homogenization/test.py script: Homogenization/test.py
except:
- master
- release
Phenopowerlaw_singleSlip: Phenopowerlaw_singleSlip:
stage: spectral stage: spectral
script: Phenopowerlaw_singleSlip/test.py script: Phenopowerlaw_singleSlip/test.py
except:
- master
- release
HybridIA: HybridIA:
stage: spectral stage: spectral
script: HybridIA/test.py script: HybridIA/test.py
except:
- master
- release
################################################################################################### ###################################################################################################
Marc_compileIfort2014: Marc_compileIfort2014:
@ -222,6 +319,9 @@ Marc_compileIfort2014:
script: script:
- module load $IntelCompiler16_0 $MSC2014 - module load $IntelCompiler16_0 $MSC2014
- Marc_compileIfort/test.py -m 2014 - Marc_compileIfort/test.py -m 2014
except:
- master
- release
################################################################################################### ###################################################################################################
Marc_compileIfort2014.2: Marc_compileIfort2014.2:
@ -229,6 +329,9 @@ Marc_compileIfort2014.2:
script: script:
- module load $IntelCompiler16_0 $MSC2014_2 - module load $IntelCompiler16_0 $MSC2014_2
- Marc_compileIfort/test.py -m 2014.2 - Marc_compileIfort/test.py -m 2014.2
except:
- master
- release
################################################################################################### ###################################################################################################
Marc_compileIfort2015: Marc_compileIfort2015:
@ -236,6 +339,9 @@ Marc_compileIfort2015:
script: script:
- module load $IntelCompiler16_0 $MSC2015 - module load $IntelCompiler16_0 $MSC2015
- Marc_compileIfort/test.py -m 2015 - Marc_compileIfort/test.py -m 2015
except:
- master
- release
################################################################################################### ###################################################################################################
Marc_compileIfort2016: Marc_compileIfort2016:
@ -243,6 +349,9 @@ Marc_compileIfort2016:
script: script:
- module load $IntelCompiler16_0 $MSC2016 - module load $IntelCompiler16_0 $MSC2016
- Marc_compileIfort/test.py -m 2016 - Marc_compileIfort/test.py -m 2016
except:
- master
- release
################################################################################################### ###################################################################################################
Hex_elastic: Hex_elastic:
@ -250,24 +359,36 @@ Hex_elastic:
script: script:
- module load $IntelCompiler16_0 $MSC - module load $IntelCompiler16_0 $MSC
- Hex_elastic/test.py - Hex_elastic/test.py
except:
- master
- release
CubicFCC_elastic: CubicFCC_elastic:
stage: marc stage: marc
script: script:
- module load $IntelCompiler16_0 $MSC - module load $IntelCompiler16_0 $MSC
- CubicFCC_elastic/test.py - CubicFCC_elastic/test.py
except:
- master
- release
CubicBCC_elastic: CubicBCC_elastic:
stage: marc stage: marc
script: script:
- module load $IntelCompiler16_0 $MSC - module load $IntelCompiler16_0 $MSC
- CubicBCC_elastic/test.py - CubicBCC_elastic/test.py
except:
- master
- release
J2_plasticBehavior: J2_plasticBehavior:
stage: marc stage: marc
script: script:
- module load $IntelCompiler16_0 $MSC - module load $IntelCompiler16_0 $MSC
- J2_plasticBehavior/test.py - J2_plasticBehavior/test.py
except:
- master
- release
################################################################################################### ###################################################################################################
Abaqus_compile2016: Abaqus_compile2016:
@ -275,6 +396,9 @@ Abaqus_compile2016:
script: script:
- module load $IntelCompiler16_0 $Abaqus2016 - module load $IntelCompiler16_0 $Abaqus2016
- Abaqus_compileIfort/test.py -a 2016 - Abaqus_compileIfort/test.py -a 2016
except:
- master
- release
################################################################################################### ###################################################################################################
Abaqus_compile2017: Abaqus_compile2017:
@ -282,37 +406,43 @@ Abaqus_compile2017:
script: script:
- module load $IntelCompiler16_0 $Abaqus2017 - module load $IntelCompiler16_0 $Abaqus2017
- Abaqus_compileIfort/test.py -a 2017 - Abaqus_compileIfort/test.py -a 2017
except:
- master
- release
################################################################################################### ###################################################################################################
SpectralExample: SpectralExample:
stage: example stage: example
script: SpectralAll_example/test.py
only: only:
- development - development
script: SpectralAll_example/test.py
AbaqusExample: AbaqusExample:
stage: example stage: example
only:
- development
script: script:
- module load $IntelCompiler16_0 $Abaqus - module load $IntelCompiler16_0 $Abaqus
- Abaqus_example/test.py - Abaqus_example/test.py
###################################################################################################
mergeIntoMaster:
stage: updateMaster
only: only:
- development - development
##################################################################################################
mergeIntoMaster:
stage: updateMaster
script: script:
- eval 'cd $DAMASKROOT' - cd $DAMASKROOT
- export DEVREV=$(git describe) - export TESTEDREV=$(git describe) # might be detached from development branch
- git commit VERSION -m "[skip ci] updated version information after successful test of $DEVREV" - 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 checkout master
- git merge development - git merge $UPDATEDREV -s recursive -X ours # conflicts occur only for inconsistent state
- git status - git push origin master # master is now tested version and has updated VERSION file
- git push origin master
- git checkout development - git checkout development
- git push origin development - git pull
- 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
################################################################################################### ###################################################################################################
AbaqusExp: AbaqusExp:
@ -320,21 +450,44 @@ AbaqusExp:
script: script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen
- $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT abaqus_exp - $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT abaqus_exp
except:
- master
- release
AbaqusStd: AbaqusStd:
stage: createDocumentation stage: createDocumentation
script: script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen
- $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT abaqus_std - $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT abaqus_std
except:
- master
- release
Marc: Marc:
stage: createDocumentation stage: createDocumentation
script: script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen
- $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT marc - $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT marc
except:
- master
- release
Spectral: Spectral:
stage: createDocumentation stage: createDocumentation
script: script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen
- $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT spectral - $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT spectral
except:
- master
- release
###################################################################################################
removeLock:
stage: clean
before_script:
- echo 'Do nothing'
when: always
script: sed -i "/$CI_PIPELINE_ID/d" $HOME/GitLabCI.queue
except:
- master
- release

481
CMakeLists.txt Normal file
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@ -0,0 +1,481 @@
########################################################################################
# Compiler options for building DAMASK
cmake_minimum_required (VERSION 2.8.8 FATAL_ERROR)
#---------------------------------------------------------------------------------------
# Find PETSc from system environment
set(PETSC_DIR $ENV{PETSC_DIR})
if ("${PETSC_DIR}" STREQUAL "")
message (FATAL_ERROR "PETSC_DIR is not defined")
endif ()
set (petsc_conf_variables "${PETSC_DIR}/lib/petsc/conf/variables")
set (petsc_conf_rules "${PETSC_DIR}/lib/petsc/conf/rules" )
# Use existing variables from PETSc
# https://github.com/jedbrown/cmake-modules/blob/master/FindPETSc.cmake
# 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 make gmake)
# 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 (MPIF90 + 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${PETSC_MPICC}\n" )
#---------------------------------------------------------------------------------------
# Now start to care about DAMASK
# DAMASK solver defines project to build
if ("${DAMASK_SOLVER}" STREQUAL "SPECTRAL")
project (DAMASK_spectral Fortran C)
add_definitions (-DSpectral)
message ("Building Spectral Solver\n")
elseif ("${DAMASK_SOLVER}" STREQUAL "FEM")
project (DAMASK_FEM Fortran C)
add_definitions (-DFEM)
message ("Building FEM Solver\n")
endif ()
if ("${CMAKE_BUILD_TYPE}" STREQUAL "")
set (CMAKE_BUILD_TYPE "RELEASE")
endif ()
# set compiler and linker commands (need to be done after 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}")
set (CMAKE_LINKER "${PETSC_LINKER}")
# Predefined sets for OPTIMIZATION/OPENMP based on BUILD_TYPE
if ("${CMAKE_BUILD_TYPE}" STREQUAL "DEBUG" OR "${CMAKE_BUILD_TYPE}" STREQUAL "SYNTAXONLY" )
set (PARALLEL "OFF")
set (OPTI "OFF")
elseif ("${CMAKE_BUILD_TYPE}" STREQUAL "RELEASE")
set (PARALLEL "ON")
set (OPTI "DEFENSIVE")
elseif ("${CMAKE_BUILD_TYPE}" STREQUAL "PERFORMANCE")
set (PARALLEL "ON")
set (OPTI "AGGRESSIVE")
endif ()
# $OPTIMIZATION takes precedence over $BUILD_TYPE defaults
if ("${OPTIMIZATION}" STREQUAL "")
set (OPTIMIZATION "${OPTI}")
else ()
set (OPTIMIZATION "${OPTIMIZATION}")
endif ()
# $OPENMP takes precedence over $BUILD_TYPE defaults
if ("${OPENMP}" STREQUAL "")
set (OPENMP "${PARALLEL}")
else ()
set(OPENMP "${OPENMP}")
endif ()
# syntax check only (mainly for pre-receive hook, works only with gfortran)
if ("${CMAKE_BUILD_TYPE}" STREQUAL "SYNTAXONLY" )
set (BUILDCMD_POST "${BUILDCMD_POST} -fsyntax-only")
endif ()
# Parse DAMASK_BIN from CONFIG file
file (READ "CONFIG" CONFIGFILE)
string (REGEX REPLACE ";" "\\\\;" CONFIGFILE "${CONFIGFILE}")
string (REGEX REPLACE "\n" ";" CONFIGFILE "${CONFIGFILE}")
foreach (item ${CONFIGFILE})
string (REGEX MATCH ".+DAMASK_BIN.+" item ${item})
if (item)
string (REGEX REPLACE "set" "" item "${item}")
string (REGEX REPLACE "=" " " item "${item}")
string (REGEX REPLACE "\\\${DAMASK_ROOT}" "${PROJECT_SOURCE_DIR}" item "${item}")
string (REPLACE "DAMASK_BIN" ";" STRING_LIST ${item})
list (GET STRING_LIST 1 item)
string (STRIP "${item}" CMAKE_INSTALL_PREFIX)
endif ()
endforeach(item ${CONFIGFILE})
# 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}")
# definition of other macros
add_definitions (-DPETSc)
add_definitions (-DFLOAT=8)
add_definitions (-DINT=4)
set (DAMASK_INCLUDE_FLAGS "${DAMASK_INCLUDE_FLAGS} ${PETSC_INCLUDES}")
###################################################################################################
# Intel Compiler
###################################################################################################
if (${CMAKE_Fortran_COMPILER_ID} STREQUAL "Intel")
if (OPENMP)
set (OPENMP_FLAGS "-qopenmp -parallel")
endif ()
if ("${OPTIMIZATION}" STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0 -no-ip")
elseif ("${OPTIMIZATION}" STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2")
elseif ("${OPTIMIZATION}" STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-ipo -O3 -no-prec-div -fp-model fast=2 -xHost")
# -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost"
endif ()
set (STANDARD_CHECK "-stand f08 -standard-semantics")
set (LINKER_FLAGS "${LINKER_FLAGS} -shared-intel")
# Link against shared Intel libraries instead of static ones
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp")
# preprocessor
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ftz")
# flush underflow to zero, automatically set if -O[1,2,3]
set (COMPILE_FLAGS "${COMPILE_FLAGS} -assume")
# assume ...
set (COMPILE_FLAGS "${COMPILE_FLAGS} byterecl")
# ... record length is given in bytes (also set by -standard-semantics)
set (COMPILE_FLAGS "${COMPILE_FLAGS},fpe_summary")
# ... print list of floating point exceptions occured during execution
set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
# disables warnings ...
set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
# ... the text exceeds right hand column allowed on the line (we have only comments there)
set (COMPILE_FLAGS "${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 "${DEBUG_FLAGS} -ftrapuv")
# ... initializes stack local variables to an unusual value to aid error detection
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all0")
# ... capture all floating-point exceptions, sets -ftz automatically
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
# 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 "${PRECISION_FLAGS} -real-size 64")
# set precision for standard real to 32 | 64 | 128 (= 4 | 8 | 16 bytes, type pReal is always 8 bytes)
set (PRECISION_FLAGS "${PRECISION_FLAGS} -integer-size 32")
# set precision for standard int to 16 | 32 | 64 (= 2 | 4 | 8 bytes, type pInt is always 4 bytes)
###################################################################################################
# GNU Compiler
###################################################################################################
elseif(${CMAKE_Fortran_COMPILER_ID} STREQUAL "GNU")
if (OPENMP)
set (OPENMP_FLAGS "-fopenmp")
endif ()
if ("${OPTIMIZATION}" STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0" )
elseif ("${OPTIMIZATION}" STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2")
elseif ("${OPTIMIZATION}" STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-O3 -ffast-math -funroll-loops -ftree-vectorize")
endif ()
set (STANDARD_CHECK "-std=f2008ts -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 "${COMPILE_FLAGS} -xf95-cpp-input")
# preprocessor
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132")
# restrict line length to the standard 132 characters (lattice.f90 require more characters)
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fimplicit-none")
# assume "implicit none" even if not present in source
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fmodule-private")
# assume "private" even if not present in source
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wall")
# sets the following Fortran options:
# -Waliasing: warn about possible aliasing of dummy arguments. Specifically, it warns if the same actual argument is associated with a dummy argument with "INTENT(IN)" and a dummy argument with "INTENT(OUT)" in a call with an explicit interface.
# -Wampersand: checks if a character expression is continued proberly by an ampersand at the end of the line and at the beginning of the new line
# -Warray-bounds: checks if array reference is out of bounds at compile time. use -fcheck-bounds to also check during runtime
# -Wconversion: warn about implicit conversions between different type
# -Wsurprising: warn when "suspicious" code constructs are encountered. While technically legal these usually indicate that an error has been made.
# -Wc-binding-type:
# -Wintrinsics-std: only standard intrisics are available, e.g. "call flush(6)" will cause an error
# -Wno-tabs: do not allow tabs in source
# -Wintrinsic-shadow: warn if a user-defined procedure or module procedure has the same name as an intrinsic
# -Wline-truncation:
# -Wtarget-lifetime:
# -Wreal-q-constant: warn about real-literal-constants with 'q' exponent-letter
# -Wunused: a number of unused-xxx warnings
# and sets the general (non-Fortran options) options:
# -Waddress
# -Warray-bounds (only with -O2)
# -Wc++11-compat
# -Wchar-subscripts
# -Wcomment
# -Wformat
# -Wmaybe-uninitialized
# -Wnonnull
# -Wparentheses
# -Wpointer-sign
# -Wreorder
# -Wreturn-type
# -Wsequence-point
# -Wstrict-aliasing
# -Wstrict-overflow=1
# -Wswitch
# -Wtrigraphs
# -Wuninitialized
# -Wunknown-pragmas
# -Wunused-function
# -Wunused-label
# -Wunused-value
# -Wunused-variable
# -Wvolatile-register-var
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wextra")
# sets the following Fortran options:
# -Wunuses-parameter:
# -Wcompare-reals:
# and sets the general (non-Fortran options) options:
# -Wclobbered
# -Wempty-body
# -Wignored-qualifiers
# -Wmissing-field-initializers
# -Woverride-init
# -Wsign-compare
# -Wtype-limits
# -Wuninitialized
# -Wunused-but-set-parameter (only with -Wunused or -Wall)
# -Wno-globals
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wcharacter-truncation")
# warn if character expressions (strings) are truncated
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wunderflow")
# produce a warning when numerical constant expressions are encountered, which yield an UNDERFLOW during compilation
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 "${COMPILE_FLAGS} -Wno-unused-parameter")
set (COMPILE_FLAGS "${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.
#------------------------------------------------------------------------------------------------
# Runtime debugging
set (DEBUG_FLAGS "${DEBUG_FLAGS} -ffpe-trap=invalid,zero,overflow")
# stop execution if floating point exception is detected (NaN is silent)
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
# Generate symbolic debugging information in the object file
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fbacktrace")
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fdump-core")
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fcheck=all")
# checks for (array-temps,bounds,do,mem,pointer,recursion)
# Additional options
# -ffpe-trap=precision,denormal,underflow
#------------------------------------------------------------------------------------------------
# precision settings
set (PRECISION_FLAGS "${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 "${PRECISION_FLAGS} -fdefault-double-8")
# set precision to 8 bytes for double real, would be 16 bytes if -fdefault-real-8 is used
# Additional options
# -fdefault-integer-8: Use it to set precision to 8 bytes for integer, don't use it for the standard case of pInt=4 (there is no -fdefault-integer-4)
endif ()
set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS} ${PRECISION_FLAGS}")
set (CMAKE_Fortran_LINK_EXECUTABLE "${BUILDCMD_PRE} ${CMAKE_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}} ${DEBUG_FLAGS}")
set (CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} ${DEBUG_FLAGS}")
endif ()
set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}} ${DAMASK_INCLUDE_FLAGS} ${BUILDCMD_POST}")
set (CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} <OBJECTS> -o <TARGET> <LINK_LIBRARIES> ${PETSC_EXTERNAL_LIB} ${BUILDCMD_POST}")
message ("Fortran Compiler Flags:\n${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}}\n")
message ("C Compiler Flags:\n${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}}\n")
message ("Fortran Linker Command:\n${CMAKE_Fortran_LINK_EXECUTABLE}\n")
# location of code
add_subdirectory (src)
# INSTALL BUILT BINARIES
if ("${CMAKE_BUILD_TYPE}" STREQUAL "SYNTAXONLY")
exec_program (mktemp ARGS -d OUTPUT_VARIABLE BLACK_HOLE)
install (PROGRAMS ${PROJECT_BINARY_DIR}/src/prec.mod
DESTINATION ${BLACK_HOLE})
else ()
if ("${PROJECT_NAME}" STREQUAL "DAMASK_spectral")
install (PROGRAMS ${PROJECT_BINARY_DIR}/src/DAMASK_spectral
DESTINATION ${CMAKE_INSTALL_PREFIX})
elseif ("${PROJECT_NAME}" STREQUAL "DAMASK_FEM")
install (PROGRAMS ${PROJECT_BINARY_DIR}/src/DAMASK_FEM
DESTINATION ${CMAKE_INSTALL_PREFIX})
endif ()
endif ()

13
DAMASK_env.sh
View File

@ -25,11 +25,11 @@ if [[ "x$DAMASK_BIN" != "x" && ! $(echo ":$PATH:" | grep $DAMASK_BIN:) ]]; then
export PATH=$DAMASK_BIN:$PATH export PATH=$DAMASK_BIN:$PATH
fi fi
SOLVER=$(which DAMASK_spectral 2>/dev/null) SOLVER=$(which DAMASK_spectral || true 2>/dev/null)
if [ "x$SOLVER" == "x" ]; then if [ "x$SOLVER" == "x" ]; then
SOLVER='Not found!' SOLVER='Not found!'
fi fi
PROCESSING=$(which postResults 2>/dev/null) PROCESSING=$(which postResults || true 2>/dev/null)
if [ "x$PROCESSING" == "x" ]; then if [ "x$PROCESSING" == "x" ]; then
PROCESSING='Not found!' PROCESSING='Not found!'
fi fi
@ -39,12 +39,15 @@ fi
# according to http://software.intel.com/en-us/forums/topic/501500 # according to http://software.intel.com/en-us/forums/topic/501500
# this seems to make sense for the stack size # this seems to make sense for the stack size
FREE=$(which free 2>/dev/null) FREE=$(type -p free 2>/dev/null)
if [ "x$FREE" != "x" ]; then if [ "x$FREE" != "x" ]; then
freeMem=$(free -k | grep -E '(Mem|Speicher):' | awk '{print $4;}') freeMem=$(free -k | grep -E '(Mem|Speicher):' | awk '{print $4;}')
# http://superuser.com/questions/220059/what-parameters-has-ulimit # http://superuser.com/questions/220059/what-parameters-has-ulimit
ulimit -d $(expr $freeMem / 2) 2>/dev/null # maximum heap size (kB) ulimit -d unlimited 2>/dev/null \
ulimit -s $(expr $freeMem / $DAMASK_NUM_THREADS / 2) 2>/dev/null # maximum stack size (kB) || ulimit -d $(expr $freeMem / 2) 2>/dev/null # maximum heap size (kB)
ulimit -s unlimited 2>/dev/null \
|| echo "cannot unlimit stack..." \
&& ulimit -s $(expr $freeMem / $DAMASK_NUM_THREADS / 2) 2>/dev/null # maximum stack size (kB)
fi fi
ulimit -v unlimited 2>/dev/null # maximum virtual memory size ulimit -v unlimited 2>/dev/null # maximum virtual memory size
ulimit -m unlimited 2>/dev/null # maximum physical memory size ulimit -m unlimited 2>/dev/null # maximum physical memory size

4
DAMASK_env.zsh
View File

@ -19,8 +19,8 @@ if [[ ( "x$DAMASK_BIN" != "x" ) && ( "x$MATCH" = "x" ) ]]; then
export PATH=$DAMASK_BIN:$PATH export PATH=$DAMASK_BIN:$PATH
fi fi
SOLVER=`which DAMASK_spectral 2>/dev/null` SOLVER=`which DAMASK_spectral || True 2>/dev/null`
PROCESSING=`which postResults 2>/dev/null` PROCESSING=`which postResults || True 2>/dev/null`
if [ "x$DAMASK_NUM_THREADS" = "x" ]; then if [ "x$DAMASK_NUM_THREADS" = "x" ]; then
DAMASK_NUM_THREADS=1 DAMASK_NUM_THREADS=1
fi fi

32
Makefile Executable file → Normal file
View File

@ -3,30 +3,36 @@ SHELL = /bin/sh
# Makefile for the installation of DAMASK # Makefile for the installation of DAMASK
######################################################################################## ########################################################################################
.PHONY: all .PHONY: all
all: spectral marc processing all: spectral FEM marc processing
.PHONY: spectral .PHONY: spectral
spectral: spectral: build/spectral
$(MAKE) DAMASK_spectral.exe -C code @(cd build/spectral;make --no-print-directory -ws all install VERBOSE=1;)
.PHONY: FEM .PHONY: FEM
FEM: FEM: build/FEM
$(MAKE) DAMASK_FEM.exe -C code @(cd build/FEM; make --no-print-directory -ws all install;)
.PHONY: build/spectral
build/spectral:
@mkdir -p build/spectral
@(cd build/spectral; cmake -Wno-dev -DDAMASK_SOLVER=SPECTRAL -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP} ../../;)
.PHONY: build/FEM
build/FEM:
@mkdir -p build/FEM
@(cd build/FEM; cmake -Wno-dev -DDAMASK_SOLVER=FEM -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP} ../../;)
.PHONY: marc .PHONY: marc
marc: marc:
@./installation/symLink_Code.sh
@./installation/mods_MarcMentat/apply_DAMASK_modifications.sh ${MAKEFLAGS} @./installation/mods_MarcMentat/apply_DAMASK_modifications.sh ${MAKEFLAGS}
.PHONY: tidy
tidy:
@$(MAKE) tidy -C code >/dev/null
.PHONY: clean .PHONY: clean
clean: clean:
@$(MAKE) cleanDAMASK -C code >/dev/null @rm -rf build
.PHONY: install .PHONY: processing
install: processing:
@./installation/symlink_Code.py ${MAKEFLAGS}
@./installation/symlink_Processing.py ${MAKEFLAGS} @./installation/symlink_Processing.py ${MAKEFLAGS}

2
README
View File

@ -8,4 +8,4 @@ Max-Planck-Str. 1
Germany Germany
Email: DAMASK@mpie.de Email: DAMASK@mpie.de
http://damask.mpie.de https://damask.mpie.de

2
VERSION
View File

@ -1 +1 @@
v2.0.1-414-g81d0752 v2.0.1-642-g3e52e8b

8
code/.gitattributes vendored
View File

@ -1,8 +0,0 @@
# from https://help.github.com/articles/dealing-with-line-endings/
#
# always use LF, even if the files are edited on windows, they need to be compiled/used on unix
* text eol=lf
# Denote all files that are truly binary and should not be modified.
*.png binary
*.jpg binary

740
code/Makefile
View File

@ -1,740 +0,0 @@
SHELL = /bin/sh
########################################################################################
# Makefile to compile the Material subroutine for BVP solution using spectral method
########################################################################################
# Be sure to remove all files compiled with different options by using "make clean"
########################################################################################
# OPTIONS = standard (alternative): meaning
#-------------------------------------------------------------
# F90 = ifort (gfortran): compiler type, choose Intel or GNU
# FCOMPILERNAME = name of the compiler executable (if not the same as the type), e.g. using mpich-g90 instead of ifort
# PORTABLE = TRUE (FALSE): decision, if executable is optimized for the machine on which it was built.
# OPTIMIZATION = DEFENSIVE (OFF,AGGRESSIVE,ULTRA): Optimization mode: O2, O0, O3 + further options for most files, O3 + further options for all files
# OPENMP = TRUE (FALSE): OpenMP multiprocessor support
# PREFIX = arbitrary prefix (before FCOMPILERNAME)
# OPTION = arbitrary option (just before file to compile)
# SUFFIX = arbitrary suffix (after file to compile)
# STANDARD_CHECK = checking for Fortran 2008, compiler dependend
########################################################################################
# including PETSc files. PETSC_ARCH is loaded from these files.
DAMASKVERSION :=$(shell cat ../VERSION)
include ${PETSC_DIR}/lib/petsc/conf/variables
include ${PETSC_DIR}/lib/petsc/conf/rules
INCLUDE_DIRS := $(PETSC_FC_INCLUDES) -DPETSc
LIBRARIES := $(PETSC_WITH_EXTERNAL_LIB)
FCOMPILERNAME ?= $(FC)
CCOMPILERNAME ?= $(CC)
LINKERNAME ?= $(FLINKER)
# MPI compiler wrappers will tell if they are pointing to ifort or gfortran
COMPILEROUT :=$(shell $(FC) -show)
# search in FC or COMPILEROUT for gfortran/ifort if not defined
ifeq ($(strip $(F90)),)
F90 :=$(findstring gfortran,$(FC) $(COMPILEROUT))
endif
ifeq ($(strip $(F90)),)
F90 :=$(findstring ifort,$(FC) $(COMPILEROUT))
endif
OPENMP ?= ON
OPTIMIZATION ?= DEFENSIVE
ifeq "$(OPTIMIZATION)" "OFF"
OPTI := OFF
MAXOPTI := OFF
endif
ifeq "$(OPTIMIZATION)" "DEFENSIVE"
OPTI := DEFENSIVE
MAXOPTI := DEFENSIVE
endif
ifeq "$(OPTIMIZATION)" "AGGRESSIVE"
OPTI := AGGRESSIVE
MAXOPTI := AGGRESSIVE
endif
ifeq "$(OPTIMIZATION)" "ULTRA"
OPTI := AGGRESSIVE
MAXOPTI := AGGRESSIVE
endif
ifndef OPTI
OPTI := DEFENSIVE
MAXOPTI := DEFENSIVE
endif
# settings for shared memory multicore support
ifeq "$(OPENMP)" "ON"
OPENMP_FLAG_ifort =-qopenmp -parallel
OPENMP_FLAG_gfortran =-fopenmp
endif
ifdef STANDARD_CHECK
STANDARD_CHECK_ifort =$(STANDARD_CHECK)
STANDARD_CHECK_gfortran =$(STANDARD_CHECK)
endif
STANDARD_CHECK_ifort ?=-stand f08 -standard-semantics
STANDARD_CHECK_gfortran ?=-std=f2008ts -pedantic-errors
#-pedantic: more strict on standard, enables some warnings
# -pedantic-errors: like pedantic, but errors instead of warnings
OPTIMIZATION_OFF_ifort :=-O0 -no-ip
OPTIMIZATION_OFF_gfortran :=-O0
OPTIMIZATION_DEFENSIVE_ifort :=-O2
OPTIMIZATION_DEFENSIVE_gfortran :=-O2
OPTIMIZATION_AGGRESSIVE_ifort :=-ipo -O3 -no-prec-div -fp-model fast=2 -xHost #-fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost
OPTIMIZATION_AGGRESSIVE_gfortran :=-O3 -ffast-math -funroll-loops -ftree-vectorize
LINK_OPTIONS_ifort :=-shared-intel
COMPILE_OPTIONS_ifort :=-DDAMASKVERSION=\"${DAMASKVERSION}\"\
-fpp\
-ftz\
-assume byterecl,fpe_summary\
-diag-disable 5268\
-warn declarations\
-warn general\
-warn usage\
-warn interfaces\
-warn ignore_loc\
-warn alignments\
-warn unused
###################################################################################################
#COMPILE SWITCHES
#-shared-intel: Link against shared Intel libraries instead of static ones
#-fpp: preprocessor
#-ftz: flush unterflow to zero, automatically set if O<0,1,2,3> >0
#-assume byterecl record length is given in bytes (also set by -standard-semantics)
# fpe_summary print list of floating point exceptions occured during execution
#-fimplicit-none: assume "implicit-none" even if not present in source
#-diag-disable: disables warnings, where
# warning ID 5268: the text exceeds right hand column allowed on the line (we have only comments there)
#-warn: enables warnings, where
# declarations: any undeclared names (alternative name: -implicitnone)
# general: warning messages and informational messages are issued by the compiler
# usage: questionable programming practices
# interfaces: checks the interfaces of all SUBROUTINEs called and FUNCTIONs invoked in your compilation against an external set of interface blocks
# ignore_loc: %LOC is stripped from an actual argument
# alignments: data that is not naturally aligned
# unused: declared variables that are never used
# stderrors: warnings about Fortran standard violations are changed to errors (STANDARD_CHECK)
#
###################################################################################################
#MORE OPTIONS FOR DEBUGGING DURING COMPILATION
#-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!
DEBUG_OPTIONS_ifort :=-g\
-traceback\
-gen-interfaces\
-fp-stack-check\
-fp-model strict\
-check bounds,format,output_conversion,pointers,uninit\
-ftrapuv\
-fpe-all0\
-warn errors\
-warn stderrors\
-debug-parameters all
###################################################################################################
#COMPILE SWITCHES FOR RUNTIME DEBUGGING
#-g: Generate symbolic debugging information in the object file
#-traceback: Generate extra information in the object file to provide source file traceback information when a severe error occurs at run time.
#-gen-interfaces: Generate an interface block for each routine. http://software.intel.com/en-us/blogs/2012/01/05/doctor-fortran-gets-explicit-again/
#-fp-stack-check: Generate extra code after every function call to ensure that the floating-point (FP) stack is in the expected state.
#-ftrapuv Trap uninitalized variables
#-check: checks at runtime, where
# bounds: check if an array index is too small (<1) or too large!
# format: Checking for the data type of an item being formatted for output.
# output_conversion: Checking for the fit of data items within a designated format descriptor field.
# pointers: Checking for certain disassociated or uninitialized pointers or unallocated allocatable objects.
# uninit: Checking for uninitialized variables.
#-fpe-all0 capture all floating-point exceptions, sets -ftz automatically
#-warn: enables warnings, where
# errors: warnings are changed to errors
# stderrors: warnings about Fortran standard violations are changed to errors
# information on http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/
###################################################################################################
#MORE OPTIONS FOR RUNTIME DEBUGGING
#-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:
LINK_OPTIONS_gfortran :=-Wl,-undefined,dynamic_lookup
COMPILE_OPTIONS_gfortran :=-DDAMASKVERSION=\"${DAMASKVERSION}\"\
-xf95-cpp-input\
-ffree-line-length-132\
-fimplicit-none\
-fmodule-private\
-Wall\
-Wextra\
-Wcharacter-truncation\
-Wunderflow\
-Wsuggest-attribute=pure\
-Wsuggest-attribute=noreturn\
-Wconversion-extra\
-Wimplicit-procedure\
-Wno-unused-parameter
#-ffpe-summary=all only for newer gfortran
###################################################################################################
#COMPILE SWITCHES
#-shared
#-Wl,-undefined,dynamic_lookup:ensure to link against dynamic libraries
#-xf95-cpp-input: preprocessor
#-ffree-line-length-132: restrict line length to the standard 132 characters
#-ffpe-summary: print summary of floating point exeptions (‘invalid’, ‘zero’, ‘overflow’, ‘underflow’, ‘inexact’ and ‘denormal’)
#-fimplicit-none: assume "implicit-none" even if not present in source
#-fmodule-private: assume "private" even if not present in source
#-Wcharacter-truncation: warn if character expressions (strings) are truncated
#-Wunderflow: produce a warning when numerical constant expressions are encountered, which yield an UNDERFLOW during compilation
#-Wsuggest-attribute=pure:
#-Wsuggest-attribute=noreturn:
#-Wconversion-extra
#-Wimplicit-procedure
#-Wall: sets the following Fortran options:
# -Waliasing: warn about possible aliasing of dummy arguments. Specifically, it warns if the same actual argument is associated with a dummy argument with "INTENT(IN)" and a dummy argument with "INTENT(OUT)" in a call with an explicit interface.
# -Wampersand: checks if a character expression is continued proberly by an ampersand at the end of the line and at the beginning of the new line
# -Warray-bounds: checks if array reference is out of bounds at compile time. use -fcheck-bounds to also check during runtime
# -Wconversion: warn about implicit conversions between different type
# -Wsurprising: warn when "suspicious" code constructs are encountered. While technically legal these usually indicate that an error has been made.
# -Wc-binding-type:
# -Wintrinsics-std: only standard intrisics are available, e.g. "call flush(6)" will cause an error
# -Wno-tabs: do not allow tabs in source
# -Wintrinsic-shadow: warn if a user-defined procedure or module procedure has the same name as an intrinsic
# -Wline-truncation:
# -Wtarget-lifetime:
# -Wreal-q-constant: warn about real-literal-constants with 'q' exponent-letter
# -Wunused: a number of unused-xxx warnings
# these are general (non -Fortran options) implied by -Wall
# -Waddress
# -Warray-bounds (only with -O2)
# -Wc++11-compat
# -Wchar-subscripts
# -Wcomment
# -Wformat
# -Wmaybe-uninitialized
# -Wnonnull
# -Wparentheses
# -Wpointer-sign
# -Wreorder
# -Wreturn-type
# -Wsequence-point
# -Wstrict-aliasing
# -Wstrict-overflow=1
# -Wswitch
# -Wtrigraphs
# -Wuninitialized
# -Wunknown-pragmas
# -Wunused-function
# -Wunused-label
# -Wunused-value
# -Wunused-variable
# -Wvolatile-register-var
#-Wextra: sets the following Fortran options:
# -Wunuses-parameter:
# -Wcompare-reals:
# these are general (non -Fortran options) implied by -Wextra
# -Wclobbered
# -Wempty-body
# -Wignored-qualifiers
# -Wmissing-field-initializers
# -Woverride-init
# -Wsign-compare
# -Wtype-limits
# -Wuninitialized
# -Wunused-but-set-parameter (only with -Wunused or -Wall)
# -Wno-globals
###################################################################################################
#MORE OPTIONS FOR DEBUGGING DURING COMPILATION
#-Warray-temporarieswarnings: because we have many temporary arrays (performance issue?):
#-Wimplicit-interface: no interfaces for lapack routines
#-Wunsafe-loop-optimizations: warn if the loop cannot be optimized due to nontrivial assumptions.
#-Wstrict-overflow:
DEBUG_OPTIONS_gfortran :=-g \
-fbacktrace \
-fdump-core \
-fcheck=all \
-ffpe-trap=invalid,zero,overflow
###################################################################################################
#COMPILE SWITCHES FOR RUNTIME DEBUGGING
#-ffpe-trap=invalid,\ stop execution if floating point exception is detected (NaN is silent)
# zero,\
# overflow
#-fcheck=all: sets the following Fortran options:
#array-temps
#bounds
#do
#mem
#pointer
#recursion
###################################################################################################
#MORE OPTIONS FOR RUNTIME DEBUGGING
#-ffpe-trap=precision,\
# denormal, \
# underflow
ifeq "$(DEBUG)" "ON"
COMPILE_OPTIONS_$(F90) +=$(DEBUG_OPTIONS_$(F90))
LINK_OPTIONS_$(F90) +=$(DEBUG_OPTIONS_$(F90))
endif
LINK_OPTIONS_$(F90) += $(OPTIMIZATION_$(MAXOPTI)_$(F90))
PRECISION_ifort :=-real-size 64 -integer-size 32 -DFLOAT=8 -DINT=4
#-real-size 32: set precision to one of those 32/64/128 (= 4/8/16 bytes) for standard real (=8 for pReal)
#-integer-size 16: set precision to one of those 16/32/64 (= 2/4/8 bytes) for standard integer (=4 for pInt)
PRECISION_gfortran :=-fdefault-real-8 -fdefault-double-8 -DFLOAT=8 -DINT=4
#-fdefault-real-8: set precision to 8 bytes for standard real (=8 for pReal). Will set size of double to 16 bytes as long as -fdefault-double-8 is not set
#-fdefault-double-8: set precision to 8 bytes for double real, would be 16 bytes because -fdefault-real-8 is used
#-fdefault-integer-8: Use it to set precision to 8 bytes for integer, don't use it for the standard case of pInt=4 (there is no -fdefault-integer-4)
###################################################################################################
COMPILE =$(OPENMP_FLAG_$(F90)) $(STANDARD_CHECK_$(F90)) $(OPTIMIZATION_$(OPTI)_$(F90)) $(COMPILE_OPTIONS_$(F90)) $(INCLUDE_DIRS) $(PRECISION_$(F90))
COMPILE_MAXOPTI =$(OPENMP_FLAG_$(F90)) $(STANDARD_CHECK_$(F90)) $(OPTIMIZATION_$(MAXOPTI)_$(F90)) $(COMPILE_OPTIONS_$(F90)) $(INCLUDE_DIRS) $(PRECISION_$(F90))
###################################################################################################
SOURCE_FILES = \
source_thermal_dissipation.o \
source_thermal_externalheat.o \
source_damage_isoBrittle.o \
source_damage_isoDuctile.o \
source_damage_anisoBrittle.o \
source_damage_anisoDuctile.o \
source_vacancy_phenoplasticity.o \
source_vacancy_irradiation.o \
source_vacancy_thermalfluc.o
KINEMATICS_FILES = \
kinematics_cleavage_opening.o \
kinematics_slipplane_opening.o \
kinematics_thermal_expansion.o \
kinematics_vacancy_strain.o \
kinematics_hydrogen_strain.o
PLASTIC_FILES = \
plastic_dislotwin.o \
plastic_disloUCLA.o \
plastic_isotropic.o \
plastic_phenopowerlaw.o \
plastic_titanmod.o \
plastic_nonlocal.o \
plastic_none.o \
plastic_phenoplus.o
THERMAL_FILES = \
thermal_isothermal.o \
thermal_adiabatic.o \
thermal_conduction.o
DAMAGE_FILES = \
damage_none.o \
damage_local.o \
damage_nonlocal.o
VACANCYFLUX_FILES = \
vacancyflux_isoconc.o \
vacancyflux_isochempot.o \
vacancyflux_cahnhilliard.o
POROSITY_FILES = \
porosity_none.o \
porosity_phasefield.o
HYDROGENFLUX_FILES = \
hydrogenflux_isoconc.o \
hydrogenflux_cahnhilliard.o
HOMOGENIZATION_FILES = \
homogenization_RGC.o \
homogenization_isostrain.o \
homogenization_none.o
#####################
# Spectral Solver
#####################
DAMASK_spectral.exe: IGNORE := \#
DAMASK_spectral.exe: COMPILE += -DSpectral
DAMASK_spectral.exe: COMPILE_MAXOPTI += -DSpectral
DAMASK_spectral.exe: MESHNAME := mesh.f90
DAMASK_spectral.exe: INTERFACENAME := spectral_interface.f90
DAMASK_spectral.o: IGNORE := \#
DAMASK_spectral.o: COMPILE += -DSpectral
DAMASK_spectral.o: COMPILE_MAXOPTI += -DSpectral
DAMASK_spectral.o: MESHNAME := mesh.f90
DAMASK_spectral.o: INTERFACENAME := spectral_interface.f90
SPECTRAL_SOLVER_FILES = spectral_mech_AL.o spectral_mech_Basic.o spectral_mech_Polarisation.o \
spectral_thermal.o spectral_damage.o
SPECTRAL_FILES = C_routines.o \
system_routines.o \
prec.o \
DAMASK_interface.o \
IO.o \
numerics.o \
debug.o \
math.o \
FEsolving.o \
mesh.o \
material.o \
lattice.o \
$(SOURCE_FILES) \
$(KINEMATICS_FILES) \
$(PLASTIC_FILES) \
constitutive.o \
crystallite.o \
$(THERMAL_FILES) \
$(DAMAGE_FILES) \
$(VACANCYFLUX_FILES) \
$(HYDROGENFLUX_FILES) \
$(POROSITY_FILES) \
$(HOMOGENIZATION_FILES) homogenization.o \
CPFEM2.o \
spectral_utilities.o \
$(SPECTRAL_SOLVER_FILES)
DAMASK_spectral.exe: DAMASK_spectral.o
$(PREFIX) $(LINKERNAME) $(OPENMP_FLAG_$(F90)) $(LINK_OPTIONS_$(F90)) $(STANDARD_CHECK_$(F90)) $(OPTIMIZATION_$(MAXOPTI)_$(F90)) \
-o DAMASK_spectral.exe DAMASK_spectral.o \
$(SPECTRAL_FILES) $(LIBRARIES) $(SUFFIX)
DAMASK_spectral.o: DAMASK_spectral.f90 \
$(SPECTRAL_SOLVER_FILES)
$(PREFIX) $(FCOMPILERNAME) $(COMPILE_MAXOPTI) -c DAMASK_spectral.f90 $(SUFFIX)
spectral_mech_AL.o: spectral_mech_AL.f90 \
spectral_utilities.o
spectral_mech_Polarisation.o: spectral_mech_Polarisation.f90 \
spectral_utilities.o
spectral_mech_Basic.o: spectral_mech_Basic.f90 \
spectral_utilities.o
spectral_thermal.o: spectral_thermal.f90 \
spectral_utilities.o
spectral_damage.o: spectral_damage.f90 \
spectral_utilities.o
spectral_utilities.o: spectral_utilities.f90 \
CPFEM2.o
#####################
# FEM Solver
#####################
VPATH := ../private/FEM/code
DAMASK_FEM.exe: COMPILE += -DFEM
DAMASK_FEM.exe: COMPILE_MAXOPTI += -DFEM
DAMASK_FEM.exe: MESHNAME := ../private/FEM/code/meshFEM.f90
DAMASK_FEM.exe: INTERFACENAME := ../private/FEM/code/DAMASK_FEM_interface.f90
DAMASK_FEM.exe: INCLUDE_DIRS += -I./
FEM_SOLVER_FILES = FEM_mech.o FEM_thermal.o FEM_damage.o FEM_vacancyflux.o FEM_porosity.o FEM_hydrogenflux.o
FEM_FILES = prec.o \
DAMASK_interface.o \
FEZoo.o \
IO.o \
numerics.o \
debug.o \
math.o \
FEsolving.o \
mesh.o \
material.o \
lattice.o \
$(SOURCE_FILES) \
$(KINEMATICS_FILES) \
$(PLASTIC_FILES) \
constitutive.o \
crystallite.o \
$(THERMAL_FILES) \
$(DAMAGE_FILES) \
$(VACANCYFLUX_FILES) \
$(HYDROGENFLUX_FILES) \
$(POROSITY_FILES) \
$(HOMOGENIZATION_FILES) homogenization.o \
CPFEM.o \
FEM_utilities.o \
$(FEM_SOLVER_FILES)
DAMASK_FEM.exe: DAMASK_FEM_driver.o
$(PREFIX) $(LINKERNAME) $(OPENMP_FLAG_$(F90)) $(LINK_OPTIONS_$(F90)) $(STANDARD_CHECK_$(F90)) $(OPTIMIZATION_$(MAXOPTI)_$(F90)) \
-o DAMASK_FEM.exe DAMASK_FEM_driver.o \
$(FEM_FILES) $(LIBRARIES) $(SUFFIX)
DAMASK_FEM_driver.o: DAMASK_FEM_driver.f90 $(FEM_SOLVER_FILES)
$(PREFIX) $(FCOMPILERNAME) $(COMPILE_MAXOPTI) -c ../private/FEM/code/DAMASK_FEM_driver.f90 $(SUFFIX)
FEM_mech.o: FEM_mech.f90 \
FEM_utilities.o
FEM_thermal.o: FEM_thermal.f90 \
FEM_utilities.o
FEM_damage.o: FEM_damage.f90 \
FEM_utilities.o
FEM_vacancyflux.o: FEM_vacancyflux.f90 \
FEM_utilities.o
FEM_porosity.o: FEM_porosity.f90 \
FEM_utilities.o
FEM_hydrogenflux.o: FEM_hydrogenflux.f90 \
FEM_utilities.o
FEM_utilities.o: FEM_utilities.f90 \
CPFEM.o
FEZoo.o: $(wildcard FEZoo.f90) \
IO.o
$(IGNORE) $(PREFIX) $(FCOMPILERNAME) $(COMPILE) -c ../private/FEM/code/FEZoo.f90 $(SUFFIX)
touch FEZoo.o
CPFEM.o: CPFEM.f90 \
homogenization.o
CPFEM2.o: CPFEM2.f90 \
homogenization.o
homogenization.o: homogenization.f90 \
$(THERMAL_FILES) \
$(DAMAGE_FILES) \
$(VACANCYFLUX_FILES) \
$(POROSITY_FILES) \
$(HYDROGENFLUX_FILES) \
$(HOMOGENIZATION_FILES)
thermal_isothermal.o: thermal_isothermal.f90 \
crystallite.o
thermal_adiabatic.o: thermal_adiabatic.f90 \
crystallite.o
thermal_conduction.o: thermal_conduction.f90 \
crystallite.o
damage_none.o: damage_none.f90 \
crystallite.o
damage_local.o: damage_local.f90 \
crystallite.o
damage_nonlocal.o: damage_nonlocal.f90 \
crystallite.o
thermal_conduction.o: thermal_conduction.f90 \
crystallite.o
vacancyflux_isoconc.o: vacancyflux_isoconc.f90 \
crystallite.o
vacancyflux_isochempot.o: vacancyflux_isochempot.f90 \
crystallite.o
vacancyflux_cahnhilliard.o: vacancyflux_cahnhilliard.f90 \
crystallite.o
porosity_none.o: porosity_none.f90 \
crystallite.o
porosity_phasefield.o: porosity_phasefield.f90 \
crystallite.o
hydrogenflux_isoconc.o: hydrogenflux_isoconc.f90 \
crystallite.o
hydrogenflux_cahnhilliard.o: hydrogenflux_cahnhilliard.f90 \
crystallite.o
homogenization_RGC.o: homogenization_RGC.f90 \
crystallite.o
homogenization_isostrain.o: homogenization_isostrain.f90 \
crystallite.o
homogenization_none.o: homogenization_none.f90 \
crystallite.o
crystallite.o: crystallite.f90 \
constitutive.o
constitutive.o: constitutive.f90 \
$(SOURCE_FILES) \
$(KINEMATICS_FILES) \
$(PLASTIC_FILES)
source_thermal_dissipation.o: source_thermal_dissipation.f90 \
lattice.o
source_thermal_externalheat.o: source_thermal_externalheat.f90 \
lattice.o
source_damage_isoBrittle.o: source_damage_isoBrittle.f90 \
lattice.o
source_damage_isoDuctile.o: source_damage_isoDuctile.f90 \
lattice.o
source_damage_anisoBrittle.o: source_damage_anisoBrittle.f90 \
lattice.o
source_damage_anisoDuctile.o: source_damage_anisoDuctile.f90 \
lattice.o
source_vacancy_phenoplasticity.o: source_vacancy_phenoplasticity.f90 \
lattice.o
source_vacancy_irradiation.o: source_vacancy_irradiation.f90 \
lattice.o
source_vacancy_thermalfluc.o: source_vacancy_thermalfluc.f90 \
lattice.o
kinematics_cleavage_opening.o: kinematics_cleavage_opening.f90 \
lattice.o
kinematics_slipplane_opening.o: kinematics_slipplane_opening.f90 \
lattice.o
kinematics_thermal_expansion.o: kinematics_thermal_expansion.f90 \
lattice.o
kinematics_vacancy_strain.o: kinematics_vacancy_strain.f90 \
lattice.o
kinematics_hydrogen_strain.o: kinematics_hydrogen_strain.f90 \
lattice.o
plastic_nonlocal.o: plastic_nonlocal.f90 \
lattice.o
plastic_titanmod.o: plastic_titanmod.f90 \
lattice.o
plastic_disloUCLA.o: plastic_disloUCLA.f90 \
lattice.o
plastic_dislotwin.o: plastic_dislotwin.f90 \
lattice.o
plastic_phenopowerlaw.o: plastic_phenopowerlaw.f90 \
lattice.o
plastic_phenoplus.o: plastic_phenoplus.f90 \
lattice.o
plastic_isotropic.o: plastic_isotropic.f90 \
lattice.o
plastic_none.o: plastic_none.f90 \
lattice.o
ifeq "$(F90)" "gfortran"
lattice.o: lattice.f90 \
material.o
$(PREFIX) $(FCOMPILERNAME) $(COMPILE) -ffree-line-length-240 -c lattice.f90 $(SUFFIX)
# long lines for interaction matrix
else
lattice.o: lattice.f90 \
material.o
endif
material.o: material.f90 \
mesh.o
mesh.o: mesh.f90 \
$(wildcard meshFEM.f90) \
FEsolving.o \
math.o \
FEZoo.o
$(PREFIX) $(FCOMPILERNAME) $(COMPILE) -c $(MESHNAME) -o mesh.o $(SUFFIX)
FEsolving.o: FEsolving.f90 \
debug.o
math.o: math.f90 \
debug.o
debug.o: debug.f90 \
numerics.o
numerics.o: numerics.f90 \
IO.o
IO.o: IO.f90 \
DAMASK_interface.o
DAMASK_interface.o: spectral_interface.f90 \
$(wildcard DAMASK_FEM_interface.f90) \
prec.o
$(PREFIX) $(FCOMPILERNAME) $(COMPILE) -c $(INTERFACENAME) -o DAMASK_interface.o $(SUFFIX)
ifeq "$(F90)" "gfortran"
prec.o: prec.f90 \
system_routines.o
$(PREFIX) $(FCOMPILERNAME) $(COMPILE) -c prec.f90 -fno-range-check -fall-intrinsics -fno-fast-math $(SUFFIX)
# fno-range-check: Disable range checking on results of simplification of constant expressions during compilation
# --> allows the definition of DAMASK_NaN
#-fall-intrinsics: all intrinsic procedures (including the GNU-specific extensions) are accepted. -Wintrinsics-std will be ignored
# and no user-defined procedure with the same name as any intrinsic will be called except when it is explicitly declared external
# --> allows the use of 'isnan'
#-fno-fast-math:
# --> otherwise, when setting -ffast-math, isnan always evaluates to false (I would call it a bug)
else
prec.o: prec.f90 \
system_routines.o
endif
system_routines.o: system_routines.f90 \
C_routines.o
C_routines.o: C_routines.c
%.o : %.f90
$(PREFIX) $(FCOMPILERNAME) $(COMPILE) -c $< $(SUFFIX)
%.o : %.c
$(CCOMPILERNAME) -c $<
.PHONY: tidy
tidy:
@rm -rf *.o
@rm -rf *.mod
@rm -rf *.optrpt
@rm -rf *.inst.f90 # for instrumentation
@rm -rf *.pomp.f90 # for instrumentation
@rm -rf *.pp.f90 # for instrumentation
@rm -rf *.pdb # for instrumentation
@rm -rf *.opari.inc # for instrumentation
.PHONY: cleanDAMASK
cleanDAMASK:
@rm -rf *.exe
@rm -rf *.marc
@rm -rf *.o
@rm -rf *.mod
@rm -rf *.optrpt
@rm -rf *.inst.f90 # for instrumentation
@rm -rf *.pomp.f90 # for instrumentation
@rm -rf *.pp.f90 # for instrumentation
@rm -rf *.pdb # for instrumentation
@rm -rf *.opari.inc # for instrumentation
.PHONY: help
help:
F90="$(F90)"
FCOMPILERNAME="$(FCOMPILERNAME)"
COMPILEROUT="$(COMPILEROUT)"

2
examples/ConfigFiles/Phase_Dislotwin_TWIP-Steel-FeMnC.config
View File

@ -50,7 +50,7 @@ interactionSlipSlip 0.122 0.122 0.625 0.07 0.137 0.122 # Interaction coefficient
### Shearband parameters ### ### Shearband parameters ###
shearbandresistance 180e6 shearbandresistance 180e6
shearbandvelocity 1e-4 # set to zero to turn shear banding of shearbandvelocity 0e-4 # set to zero to turn shear banding of
QedgePerSbSystem 3.7e-19 # Activation energy for shear banding [J] QedgePerSbSystem 3.7e-19 # Activation energy for shear banding [J]
p_shearband 1.0 # p-exponent in glide velocity p_shearband 1.0 # p-exponent in glide velocity
q_shearband 1.0 # q-exponent in glide velocity q_shearband 1.0 # q-exponent in glide velocity

2
examples/ConfigFiles/Phase_None_Orthorombic.config
View File

@ -12,4 +12,4 @@ c13 60.41e9
c23 60.41e9 c23 60.41e9
c44 28.34e9 c44 28.34e9
c55 28.34e9 c55 28.34e9
c66 28.34e9 c66 28.34e9

3
examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Ferrite.config
View File

@ -18,8 +18,5 @@ tau0_slip 95.e6 97.e6 # per family, optimization long
tausat_slip 222.e6 412.7e6 # per family, optimization long simplex 109 tausat_slip 222.e6 412.7e6 # per family, optimization long simplex 109
h0_slipslip 1000.0e6 h0_slipslip 1000.0e6
interaction_slipslip 1 1 1.4 1.4 1.4 1.4 interaction_slipslip 1 1 1.4 1.4 1.4 1.4
interaction_sliptwin 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
interaction_twintwin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
w0_slip 2.0 w0_slip 2.0
(output) totalshear (output) totalshear

3
examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.config
View File

@ -18,8 +18,5 @@ tau0_slip 405.8e6 456.7e6 # per family
tausat_slip 872.9e6 971.2e6 # per family tausat_slip 872.9e6 971.2e6 # per family
h0_slipslip 563.0e9 h0_slipslip 563.0e9
interaction_slipslip 1 1 1.4 1.4 1.4 1.4 interaction_slipslip 1 1 1.4 1.4 1.4 1.4
interaction_sliptwin 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
interaction_twintwin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
w0_slip 2.0 w0_slip 2.0
(output) totalshear (output) totalshear

11
examples/ConfigFiles/Phase_Phenopowerlaw_Gold.config
View File

@ -35,18 +35,7 @@ tausat_slip 53.00e6 # per family
a_slip 1.0 a_slip 1.0
gdot0_twin 0.001 gdot0_twin 0.001
n_twin 20 n_twin 20
tau0_twin 0 # per family
s_pr 0 # push-up factor for slip saturation due to twinning
twin_b 0
twin_c 0
twin_d 0
twin_e 0
h0_slipslip 75e6 h0_slipslip 75e6
h0_twinslip 0
h0_twintwin 0
interaction_slipslip 1 1 1.4 1.4 1.4 1.4 interaction_slipslip 1 1 1.4 1.4 1.4 1.4
interaction_sliptwin 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
interaction_twintwin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
atol_resistance 1 atol_resistance 1

10
examples/ConfigFiles/Phase_Phenopowerlaw_multiField.config
View File

@ -29,18 +29,8 @@ a_slip 2.25
gdot0_twin 0.001 gdot0_twin 0.001
n_twin 20 n_twin 20
tau0_twin 31e6 # per family tau0_twin 31e6 # per family
s_pr 0 # push-up factor for slip saturation due to twinning
twin_b 0
twin_c 0
twin_d 0
twin_e 0
h0_slipslip 75e6 h0_slipslip 75e6
h0_twinslip 0
h0_twintwin 0
interaction_slipslip 1 1 1.4 1.4 1.4 1.4 interaction_slipslip 1 1 1.4 1.4 1.4 1.4
interaction_sliptwin 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
interaction_twintwin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
atol_resistance 1 atol_resistance 1
(stiffness_degradation) damage (stiffness_degradation) damage

2
examples/ConfigFiles/Source_Damage_IsoBrittle.config
View File

@ -2,4 +2,4 @@
isobrittle_criticalStrainEnergy 1400000.0 isobrittle_criticalStrainEnergy 1400000.0
isobrittle_atol 0.01 isobrittle_atol 0.01
isobrittle_N 1.0 isobrittle_N 1.0
(output) isoBrittle_DrivingForce (output) isoBrittle_DrivingForce

2
examples/ConfigFiles/Texture_Gauss_001.config
View File

@ -1,2 +1,2 @@
[001] [001]
(gauss) phi1 0.000 Phi 0.000 phi2 0.000 scatter 0.000 fraction 1.000 (gauss) phi1 0.000 Phi 0.000 phi2 0.000 scatter 0.000 fraction 1.000

2
examples/ConfigFiles/Texture_Gauss_101.config
View File

@ -1,2 +1,2 @@
[101] [101]
(gauss) phi1 0.000 Phi 45.000 phi2 90.000 scatter 0.000 fraction 1.000 (gauss) phi1 0.000 Phi 45.000 phi2 90.000 scatter 0.000 fraction 1.000

2
examples/ConfigFiles/Texture_Gauss_111.config
View File

@ -1,2 +1,2 @@
[111] [111]
(gauss) phi1 0.000 Phi 54.7356 phi2 45.000 scatter 0.000 fraction 1.000 (gauss) phi1 0.000 Phi 54.7356 phi2 45.000 scatter 0.000 fraction 1.000

2
examples/ConfigFiles/Texture_Gauss_123.config
View File

@ -1,2 +1,2 @@
[123] [123]
(gauss) phi1 209.805 Phi 29.206 phi2 63.435 scatter 0.000 fraction 1.000 (gauss) phi1 209.805 Phi 29.206 phi2 63.435 scatter 0.000 fraction 1.000

2
examples/ConfigFiles/Texture_RandomSingleCrystals.config
View File

@ -1,2 +1,2 @@
[RandomSingleCrystals] [RandomSingleCrystals]
(random) scatter 0.000 fraction 1.000 (random) scatter 0.000 fraction 1.000

14
examples/SpectralMethod/material.config
View File

@ -52,22 +52,8 @@ n_slip 20
tau0_slip 31e6 # per family tau0_slip 31e6 # per family
tausat_slip 63e6 # per family tausat_slip 63e6 # per family
a_slip 2.25 a_slip 2.25
gdot0_twin 0.001
n_twin 20
tau0_twin 31e6 # per family
s_pr 0 # push-up factor for slip saturation due to twinning
twin_b 0
twin_c 0
twin_d 0
twin_e 0
h0_slipslip 75e6 h0_slipslip 75e6
h0_sliptwin 0
h0_twinslip 0
h0_twintwin 0
interaction_slipslip 1 1 1.4 1.4 1.4 1.4 interaction_slipslip 1 1 1.4 1.4 1.4 1.4
interaction_sliptwin 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
interaction_twintwin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
atol_resistance 1 atol_resistance 1

2
installation/mods_Abaqus/abaqus_v6.env
View File

@ -31,7 +31,7 @@ fortCmd = "ifort"
# -integer-size 32 -DINT=4 assume size of integer to be 4 bytes, matches our definition of pInt # -integer-size 32 -DINT=4 assume size of integer to be 4 bytes, matches our definition of pInt
compile_fortran = (fortCmd + " -c -fPIC -auto -shared-intel " + compile_fortran = (fortCmd + " -c -fPIC -auto -shared-intel " +
"-I%I -I../lib -free -O1 -fpp -openmp " + "-I%I -free -O1 -fpp -openmp " +
"-ftz -diag-disable 5268 " + "-ftz -diag-disable 5268 " +
"-implicitnone -assume byterecl -stand f08 -standard-semantics " + "-implicitnone -assume byterecl -stand f08 -standard-semantics " +
"-real-size 64 -integer-size 32 -DFLOAT=8 -DINT=4 " + "-real-size 64 -integer-size 32 -DFLOAT=8 -DINT=4 " +

2
installation/mods_Abaqus/abaqus_v6_serial.env
View File

@ -31,7 +31,7 @@ fortCmd = "ifort"
# -integer-size 32 -DINT=4 assume size of integer to be 4 bytes, matches our definition of pInt # -integer-size 32 -DINT=4 assume size of integer to be 4 bytes, matches our definition of pInt
compile_fortran = (fortCmd + " -c -fPIC -auto -shared-intel " + compile_fortran = (fortCmd + " -c -fPIC -auto -shared-intel " +
"-I%I -I../lib -free -O1 -fpp " + "-I%I -free -O1 -fpp " +
"-ftz -diag-disable 5268 " + "-ftz -diag-disable 5268 " +
"-implicitnone -assume byterecl -stand f08 -standard-semantics " + "-implicitnone -assume byterecl -stand f08 -standard-semantics " +
"-real-size 64 -integer-size 32 -DFLOAT=8 -DINT=4 " + "-real-size 64 -integer-size 32 -DFLOAT=8 -DINT=4 " +

32
installation/mods_MarcMentat/apply_DAMASK_modifications.sh
View File

@ -56,7 +56,7 @@ echo "Editor: $EDITOR"
# tools # tools
echo '' echo ''
echo 'copying Marc tools...' echo 'adapting Marc tools...'
theDIR=$INSTALLDIR/marc$VERSION/tools theDIR=$INSTALLDIR/marc$VERSION/tools
for filename in 'comp_damask' \ for filename in 'comp_damask' \
'comp_damask_l' \ 'comp_damask_l' \
@ -79,7 +79,7 @@ done
# Mentat scripts # Mentat scripts
echo '' echo ''
echo 'copying Mentat scripts...' echo 'adapting Mentat scripts...'
theDIR=$INSTALLDIR/mentat$VERSION/bin theDIR=$INSTALLDIR/mentat$VERSION/bin
for filename in 'edit_window' \ for filename in 'edit_window' \
'submit4' \ 'submit4' \
@ -103,7 +103,7 @@ done
# Mentat scripts # Mentat scripts
echo '' echo ''
echo 'copying Mentat menus...' echo 'adapting Mentat menus...'
theDIR=$INSTALLDIR/mentat$VERSION/menus theDIR=$INSTALLDIR/mentat$VERSION/menus
for filename in 'job_run.ms'; do for filename in 'job_run.ms'; do
cp $SCRIPTLOCATION/$VERSION/Mentat_menus/$filename $theDIR cp $SCRIPTLOCATION/$VERSION/Mentat_menus/$filename $theDIR
@ -114,16 +114,20 @@ done
# compile menus # compile menus
echo '' echo ''
echo 'compiling menus...' echo 'compiling Mentat menu binaries...'
$INSTALLDIR/mentat$VERSION/bin/mentat -compile $INSTALLDIR/mentat$VERSION/menus/linux64/main.msb $(which xvfb-run 2>/dev/null) $INSTALLDIR/mentat$VERSION/bin/mentat -compile $INSTALLDIR/mentat$VERSION/menus/linux64/main.msb
[[ $? != 0 ]] && echo '...failed. Try installing xvfb-run on your system.'
# setting access rights # setting access rights
echo '' echo ''
echo 'setting file access rights...' echo 'setting file access rights...'
chmod 755 $INSTALLDIR/marc$VERSION/tools/run_damask* for filename in marc$VERSION/tools/run_damask* \
chmod 755 $INSTALLDIR/marc$VERSION/tools/comp_damask* marc$VERSION/tools/comp_damask* \
chmod 755 $INSTALLDIR/mentat$VERSION/bin/submit{4..9} mentat$VERSION/bin/submit{4..9} \
chmod 755 $INSTALLDIR/mentat$VERSION/bin/kill{4..9} mentat$VERSION/bin/kill{4..9} \
chmod 755 $INSTALLDIR/${filename}
done
#creating symlinks for run_damask_scripts in /usr/local/bin #creating symlinks for run_damask_scripts in /usr/local/bin
@ -154,5 +158,15 @@ if [ -d "$BIN_DIR" ]; then
esac esac
fi fi
# cloning user subroutine
echo ''
echo 'cloning $VERSION HYPELA2 user subroutine...'
ln -s DAMASK_marc.f90 ${DAMASK_ROOT}/src/DAMASK_marc${VERSION}.f90
# precompiling user subroutine
echo ''
echo 'precompiling $VERSION HYPELA2 user subroutine...'
echo 'not yet implemented..!'
echo '' echo ''
echo 'done.' echo 'done.'

65
installation/symlink_Code.py
View File

@ -1,65 +0,0 @@
#!/usr/bin/env python2.7
# -*- coding: UTF-8 no BOM -*-
import os,sys
import damask
bin_link = { \
'.' : [
'DAMASK_spectral.exe',
'DAMASK_FEM.exe'
],
}
MarcReleases =[ \
'2014',
'2014.2',
'2015',
'2016'
]
damaskEnv = damask.Environment()
baseDir = damaskEnv.relPath('code/')
binDir = damaskEnv.options['DAMASK_BIN']
if not os.path.isdir(binDir):
os.mkdir(binDir)
sys.stdout.write('\nsymbolic linking...\n')
for subDir in bin_link:
theDir = os.path.abspath(os.path.join(baseDir,subDir))
sys.stdout.write('\n'+binDir+' ->\n'+theDir+damask.util.deemph(' ...')+'\n')
for theFile in bin_link[subDir]:
theName,theExt = os.path.splitext(theFile)
src = os.path.abspath(os.path.join(theDir,theFile))
if os.path.exists(src):
sym_link = os.path.abspath(os.path.join(binDir,subDir if theFile == '' else theName))
if os.path.lexists(sym_link):
os.remove(sym_link)
output = theName+damask.util.deemph(theExt)
else:
output = damask.util.emph(theName)+damask.util.deemph(theExt)
sys.stdout.write(damask.util.deemph('... ')+output+'\n')
os.symlink(src,sym_link)
sys.stdout.write('\nMSC.Marc versioning...\n\n')
theMaster = 'DAMASK_marc.f90'
for version in MarcReleases:
src = os.path.abspath(os.path.join(baseDir,theMaster))
if os.path.exists(src):
sym_link = os.path.abspath(os.path.join(baseDir,'DAMASK_marc{}.f90'.format(version)))
if os.path.lexists(sym_link):
os.remove(sym_link)
output = version
else:
output = damask.util.emph(version)
sys.stdout.write(' '+output+'\n')
os.symlink(theMaster,sym_link)

5
lib/damask/solver/abaqus.py
View File

@ -2,6 +2,7 @@
from .solver import Solver from .solver import Solver
import damask import damask
import subprocess,re
class Abaqus(Solver): class Abaqus(Solver):
@ -20,8 +21,6 @@ class Abaqus(Solver):
raise Exception('unknown Abaqus solver %'%solver) raise Exception('unknown Abaqus solver %'%solver)
def return_run_command(self,model): def return_run_command(self,model):
import subprocess
import re
env=damask.Environment() env=damask.Environment()
shortVersion = re.sub('[\.,-]', '',self.version) shortVersion = re.sub('[\.,-]', '',self.version)
try: try:
@ -33,4 +32,4 @@ class Abaqus(Solver):
detectedVersion = process.stdout.readlines()[1].split()[1] detectedVersion = process.stdout.readlines()[1].split()[1]
if self.version != detectedVersion: if self.version != detectedVersion:
raise Exception('found Abaqus version %s, but requested %s'%(detectedVersion,self.version)) raise Exception('found Abaqus version %s, but requested %s'%(detectedVersion,self.version))
return '%s -job %s -user %s/code/DAMASK_abaqus_%s interactive'%(cmd,model,env.rootDir(),self.solver) return '%s -job %s -user %s/src/DAMASK_abaqus_%s interactive'%(cmd,model,env.rootDir(),self.solver)

13
lib/damask/solver/marc.py
View File

@ -13,9 +13,6 @@ class Marc(Solver):
'2015': ['linux64',''], '2015': ['linux64',''],
'2014.2':['linux64',''], '2014.2':['linux64',''],
'2014' :['linux64',''], '2014' :['linux64',''],
'2013.1':['linux64',''],
'2013': ['linux64',''],
'2012': ['linux64',''],
} }
@ -86,13 +83,13 @@ class Marc(Solver):
damaskEnv = damask.environment.Environment() damaskEnv = damask.environment.Environment()
user = os.path.join(damaskEnv.relPath('code/'),'DAMASK_marc') # might be updated if special version (symlink) is found user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc') # might be updated if special version (symlink) is found
if compile: if compile:
if os.path.isfile(os.path.join(damaskEnv.relPath('code/'),'DAMASK_marc%s.f90'%release)): if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s.f90'%release)):
user = os.path.join(damaskEnv.relPath('code/'),'DAMASK_marc%s'%release) user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s'%release)
else: else:
if os.path.isfile(os.path.join(damaskEnv.relPath('code/'),'DAMASK_marc%s.marc'%release)): if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s.marc'%release)):
user = os.path.join(damaskEnv.relPath('code/'),'DAMASK_marc%s'%release) user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s'%release)
# Define options [see Marc Installation and Operation Guide, pp 23] # Define options [see Marc Installation and Operation Guide, pp 23]
script = 'run_damask%s'%({False:'',True:'_'}[optimization!='' or openMP]) script = 'run_damask%s'%({False:'',True:'_'}[optimization!='' or openMP])

15
processing/pre/geom_addPrimitive.py
View File

@ -51,23 +51,22 @@ parser.add_option( '--nonperiodic', dest='periodic', action='store_false',
parser.add_option( '--voxelspace', dest='voxelspace', action='store_true', parser.add_option( '--voxelspace', dest='voxelspace', action='store_true',
help = '-c and -d are given in (0 to grid) coordinates instead of (origin to origin+size) \ help = '-c and -d are given in (0 to grid) coordinates instead of (origin to origin+size) \
coordinates [%default]') coordinates [%default]')
parser.set_defaults(center = [0,0,0], parser.set_defaults(center = (.0,.0,.0),
fill = 0, fill = 0,
quaternion = [],
angleaxis = [],
degrees = False, degrees = False,
exponent = [1e10,1e10,1e10], # box shape by default exponent = (1e10,1e10,1e10), # box shape by default
periodic = True, periodic = True,
voxelspace = False voxelspace = False
) )
(options, filenames) = parser.parse_args() (options, filenames) = parser.parse_args()
if options.dimension is None:
if options.angleaxis != []: parser.error('no dimension specified.')
if options.angleaxis is not None:
options.angleaxis = map(float,options.angleaxis) options.angleaxis = map(float,options.angleaxis)
rotation = damask.Quaternion().fromAngleAxis(np.radians(options.angleaxis[0]) if options.degrees else options.angleaxis[0], rotation = damask.Quaternion().fromAngleAxis(np.radians(options.angleaxis[0]) if options.degrees else options.angleaxis[0],
options.angleaxis[1:4]) options.angleaxis[1:4])
elif options.quaternion != []: elif options.quaternion is not None:
options.quaternion = map(float,options.quaternion) options.quaternion = map(float,options.quaternion)
rotation = damask.Quaternion(options.quaternion) rotation = damask.Quaternion(options.quaternion)
else: else:
@ -125,7 +124,7 @@ for name in filenames:
# coordinates given in real space (default) vs voxel space # coordinates given in real space (default) vs voxel space
if not options.voxelspace: if not options.voxelspace:
options.center += info['origin'] options.center += info['origin']
options.center *= np.array(info['grid']) / np.array(info['size']) options.center *= np.array(info['grid']) / np.array(info['size'])
options.dimension *= np.array(info['grid']) / np.array(info['size']) options.dimension *= np.array(info['grid']) / np.array(info['size'])

273
processing/pre/mentat_pbcOnBoxMesh.py Executable file → Normal file
View File

@ -1,67 +1,101 @@
#!/usr/bin/env python2.7 #!/usr/bin/env python2.7
# -*- coding: UTF-8 no BOM -*- # -*- coding: UTF-8 no BOM -*-
import sys,os import sys,os,re,time,tempfile
import numpy as np import numpy as np
from optparse import OptionParser from optparse import OptionParser
import damask import damask
sys.path.append(damask.solver.Marc().libraryPath())
scriptName = os.path.splitext(os.path.basename(__file__))[0] scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version]) scriptID = ' '.join([scriptName,damask.version])
sys.path.append(damask.solver.Marc().libraryPath()) # Convert .mfd file into a usable format
# Broken into labeled sections (eg. nodes, links, etc)
# Each section has a list of labeled elements with formatted numerical data
def parseMFD(dat):
formatted = []
section = 0
formatted.append({'label': 'header', 'uid': -1, 'els': []})
# in between =beg= and =end= part of file
in_block = False
for line in dat:
if in_block: # currently in a section
# lines that start with a space are numerical data
if line[0] == ' ':
formatted[section]['els'].append([])
# grab numbers
nums = re.split(r'\s+', line.strip())
for num in nums:
# floating point has format ' -x.xxxxxxxxxxxxe+yy'
# scientific notation is used for float
if (len(num) >= 4) and (num[-4] == 'e'):
formatted[section]['els'][-1].append(float(num))
else: # integer
formatted[section]['els'][-1].append(int(num))
else: # not numerical data, so it is a label for an element or section end
if line[0] == '=' and re.search(r'=end=$', line) is not None: # End of section, avoiding regex if possible
in_block = False
else:
formatted[section]['els'].append([])
formatted[section]['els'][-1] = line
else: # Not in a section, we are looking for a =beg= now
search = re.search(r'=beg=\s+(\d+)\s\((.*?)\)', line)
if search is not None: # found start of a new section
section += 1
in_block = True
formatted.append({'label': search.group(2), 'uid': int(search.group(1)), 'els': []})
else: # No =beg= found, probably in the header
# Either header or somthing we didn't plan for - just save the line so it isn't lost
if formatted[section]['uid'] > 0:
section += 1
formatted.append({'label': '', 'uid': -2, 'els': []}) # make dummy section to store unrecognized data
formatted[section]['els'].append(line)
return formatted
active=[True,True,True] # directions on which to add PBC def asMFD(mfd_data):
def outMentat(cmd,locals): result = ''
if cmd[0:3] == '(!)': for section in mfd_data:
exec(cmd[3:]) if section['uid'] > 0:
elif cmd[0:3] == '(?)': result += '=beg={0:5d} ({1})\n'.format(section['uid'], section['label'])
cmd = eval(cmd[3:]) for el in section['els']:
py_mentat.py_send(cmd) if type(el) == str:
else: result += el
py_mentat.py_send(cmd) elif type(el) == list:
return for num in el:
if type(num) == int:
#------------------------------------------------------------------------------------------------- result += '{:20d}'.format(num)
def outFile(cmd,locals,dest): elif type(num) == float:
if cmd[0:3] == '(!)': result += '{:20.12e}'.format(num)
exec(cmd[3:]) else:
elif cmd[0:3] == '(?)': damask.util.croak('WARNING: encountered unknown type: ' + str(type(el)))
cmd = eval(cmd[3:]) result += '\n'
dest.write(cmd+'\n')
else:
dest.write(cmd+'\n')
return
#-------------------------------------------------------------------------------------------------
def output(cmds,locals,dest):
for cmd in cmds:
if isinstance(cmd,list):
output(cmd,locals,dest)
else:
if dest == 'Mentat':
outMentat(str(cmd),locals)
else: else:
outFile(str(cmd),locals,dest) damask.util.croak('WARNING: encountered unknown type: ' + str(type(el)))
return if section['uid'] > 0:
result += '=end=\n'
return result.strip()
def add_servoLinks(mfd_data,active=[True,True,True]): # directions on which to add PBC
def servoLink():
cmds = []
base = ['x','y','z'] base = ['x','y','z']
box = {'min': np.zeros(3,dtype='d'), box = {'min': np.zeros(3,dtype='d'),
'max': np.zeros(3,dtype='d'), 'max': np.zeros(3,dtype='d'),
'delta': np.zeros(3,dtype='d'), 'delta': np.zeros(3,dtype='d'),
} }
Nnodes = py_mentat.py_get_int("nnodes()")
NodeCoords = np.zeros((Nnodes,3),dtype='d') mfd_dict = {}
for node in range(Nnodes): for i in range(len(mfd_data)):
NodeCoords[node,0] = py_mentat.py_get_float("node_x(%i)"%(node+1)) mfd_dict[mfd_data[i]['label']] = i
NodeCoords[node,1] = py_mentat.py_get_float("node_y(%i)"%(node+1))
NodeCoords[node,2] = py_mentat.py_get_float("node_z(%i)"%(node+1)) NodeCoords = np.array(mfd_data[mfd_dict['nodes']]['els'][0::4])[:,1:4]
Nnodes = NodeCoords.shape[0]
box['min'] = NodeCoords.min(axis=0) # find the bounding box box['min'] = NodeCoords.min(axis=0) # find the bounding box
box['max'] = NodeCoords.max(axis=0) box['max'] = NodeCoords.max(axis=0)
box['delta'] = box['max']-box['min'] box['delta'] = box['max']-box['min']
@ -108,9 +142,12 @@ def servoLink():
if any([maxFlag[i] and active[i] for i in range(3)]): if any([maxFlag[i] and active[i] for i in range(3)]):
linkNodes.append({'id': node+1,'coord': NodeCoords[node], 'faceMember': [maxFlag[i] and active[i] for i in range(3)]}) linkNodes.append({'id': node+1,'coord': NodeCoords[node], 'faceMember': [maxFlag[i] and active[i] for i in range(3)]})
mfd_data[mfd_dict['entities']]['els'][0][0] += len(linkNodes) * 3
baseCorner = baseNode["%.8e"%box['min'][0]]["%.8e"%box['min'][1]]["%.8e"%box['min'][2]] # detect ultimate base node baseCorner = baseNode["%.8e"%box['min'][0]]["%.8e"%box['min'][1]]["%.8e"%box['min'][2]] # detect ultimate base node
links = {'uid': 1705, 'label': 'links', 'els': [[7,0],[9,0]]}
linkID = 0
for node in linkNodes: # loop over all linked nodes for node in linkNodes: # loop over all linked nodes
linkCoord = [node['coord']] # start list of control node coords with my coords linkCoord = [node['coord']] # start list of control node coords with my coords
for dir in range(3): # check for each direction for dir in range(3): # check for each direction
@ -121,76 +158,104 @@ def servoLink():
nLinks = len(linkCoord) nLinks = len(linkCoord)
for dof in [1,2,3]: for dof in [1,2,3]:
cmds.append([ tied_node = node['id']
"*new_link *link_class servo", nterms = 1 + nLinks
"*link_class servo *tied_node %i"%node['id'],
"*link_class servo *tied_dof %i"%dof, linkID += 1
"*servo_nterms %i"%(1+nLinks), # Link header
]) links['els'].append('link{0}\n'.format(linkID))
for i in range(nLinks): links['els'].append([linkID, 1])
cmds.append([ links['els'].append([0])
"*link_class servo *servo_ret_node %i %i"\ links['els'].append([0])
%(i+1,baseNode["%.8e"%linkCoord[i][0]]["%.8e"%linkCoord[i][1]]["%.8e"%linkCoord[i][2]]), links['els'].append([0, 0, 0, tied_node])
"*link_class servo *servo_ret_dof %i %i"%(i+1,dof),
"*link_class servo *servo_ret_coef %i 1"%(i+1), # these need to be put in groups of four
]) link_payload = [dof, 0, nterms]
cmds.append([
"*link_class servo *servo_ret_node %i %i"%(1+nLinks,baseCorner), # Individual node contributions (node, dof, coef.)
"*link_class servo *servo_ret_dof %i %i"%(1+nLinks,dof), for i in range(nterms):
"*link_class servo *servo_ret_coef %i -%i"%(1+nLinks,nLinks-1), if i == nLinks:
]) link_payload.append(baseCorner)
return cmds else:
link_payload.append(baseNode["%.8e"%linkCoord[i][0]]["%.8e"%linkCoord[i][1]]["%.8e"%linkCoord[i][2]])
for i in range(nterms):
link_payload.append(dof)
for i in range(nterms):
if i == nLinks:
link_payload.append(1.0 - nLinks)
else:
link_payload.append(1.0)
# Needs to be formatted 4 data points per row, character width of 20, so 80 total
for j in range(0, len(link_payload), 4):
links['els'].append(link_payload[j:j+4])
if j+4 < len(link_payload):
links['els'].append(link_payload[j+4:])
i = 0
while i < len(mfd_data) and mfd_data[i]['uid'] < 1705: i += 1
if mfd_data[i]['uid'] == 1705: del mfd_data[i]
mfd_data.insert(i, links)
#-------------------------------------------------------------------------------------------------- #--------------------------------------------------------------------------------------------------
# MAIN # MAIN
#-------------------------------------------------------------------------------------------------- #--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage = '%prog [options]', description = """ parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
Set up servo linking to achieve periodic boundary conditions for a regular hexahedral mesh presently opened in MSC.Mentat Set up servo linking to achieve periodic boundary conditions for a regular hexahedral mesh.
Use *py_connection to operate on model presently opened in MSC.Mentat.
""", version = scriptID) """, version = scriptID)
parser.add_option("-p", "--port", type="int", dest="port", metavar='int', parser.add_option('-p', '--port',
help="Mentat connection port [%default]") type = int, metavar = 'int', default = None,
parser.add_option("-v", "--verbose", action="store_true", dest="verbose", help = 'Mentat connection port')
help="write Mentat command stream also to stdout [%default]") parser.add_option('-x',
parser.set_defaults(port = 40007) action = 'store_false', default = True,
parser.set_defaults(verbose = False) help = 'no PBC along x direction')
parser.add_option('-y',
action = 'store_false', default = True,
help = 'no PBC along y direction')
parser.add_option('-z',
action = 'store_false', default = True,
help = 'no PBC along z direction')
(options, args) = parser.parse_args() (options, filenames) = parser.parse_args()
if options.verbose: remote = options.port is not None
file={'croak':sys.stderr}
else:
file={'croak':sys.stdout}
try: if remote and filenames != []:
import py_mentat parser.error('file can not be specified when port is given.')
except: if filenames == []: filenames = [None]
file['croak'].write('error: no valid Mentat release found')
sys.exit(-1)
outputLocals = {} if remote:
try: import py_mentat
except:
damask.util.croak('no valid Mentat release found.')
sys.exit(-1)
file['croak'].write('\033[1m'+scriptName+'\033[0m\n\n') damask.util.report(scriptName, 'waiting to connect...')
file['croak'].write( 'waiting to connect...\n') filenames = [os.path.join(tempfile._get_default_tempdir(), next(tempfile._get_candidate_names()) + '.mfd')]
try: try:
py_mentat.py_connect('',options.port) py_mentat.py_connect('',options.port)
# prevent redrawing in Mentat, should be much faster. Since py_connect has no return value, try this to determine if failed or not py_mentat.py_send('*set_save_formatted on')
output(['*draw_manual'],outputLocals,'Mentat') py_mentat.py_send('*save_as_model "{}" yes'.format(filenames[0]))
except: py_mentat.py_get_int("nnodes()") # hopefully blocks until file is written
file['croak'].write('Could not connect. Set Tools/Python/"Run as Separate Process" & "Initiate"...\n') except:
sys.exit() damask.util.croak('failed. try setting Tools/Python/"Run as Separate Process" & "Initiate".')
file['croak'].write( 'connected...\n') sys.exit()
damask.util.croak( 'connected...')
output(['*remove_all_servos', for name in filenames:
'*sweep_all', while remote and not os.path.exists(name): time.sleep(0.5) # wait for Mentat to write MFD file
'*renumber_nodes', with open( name,'r') if name is not None else sys.stdin as fileIn:
'*set_links off', damask.util.report(scriptName, name)
],outputLocals,'Mentat') # script depends on consecutive numbering of nodes mfd = parseMFD(fileIn)
cmds = servoLink() add_servoLinks(mfd,[options.x,options.y,options.z])
output(cmds,outputLocals,'Mentat') with open( name,'w') if name is not None else sys.stdout as fileOut:
py_mentat.py_disconnect() fileOut.write(asMFD(mfd))
if options.verbose: if remote:
output(cmds,outputLocals,sys.stdout) try: py_mentat.py_send('*open_model "{}"'.format(filenames[0]))
except: damask.util.croak('lost connection on sending open command for "{}".'.format(filenames[0]))

1
processing/pre/mentat_spectralBox.py
View File

@ -247,6 +247,7 @@ for name in filenames:
'*identify_sets', '*identify_sets',
'*show_model', '*show_model',
'*redraw', '*redraw',
'*draw_automatic',
] ]
outputLocals = {} outputLocals = {}

2
code/.gitignore → src/.gitignore vendored
View File

@ -1,3 +1,5 @@
DAMASK_marc*.f90 DAMASK_marc*.f90
Makefile
cmake_install.cmake
quit__genmod.f90 quit__genmod.f90
*.marc *.marc

205
src/CMakeLists.txt Normal file
View File

@ -0,0 +1,205 @@
# special flags for some files
if (${CMAKE_Fortran_COMPILER_ID} STREQUAL "GNU")
SET_SOURCE_FILES_PROPERTIES( "prec.f90" PROPERTIES
COMPILE_FLAGS "-fno-range-check -fall-intrinsics -fno-fast-math")
# fno-range-check: Disable range checking on results of simplification of constant expressions during compilation
# --> allows the definition of DAMASK_NaN
#-fall-intrinsics: all intrinsic procedures (including the GNU-specific extensions) are accepted. -Wintrinsics-std will be ignored
# and no user-defined procedure with the same name as any intrinsic will be called except when it is explicitly declared external
# --> allows the use of 'isnan'
#-fno-fast-math:
# --> otherwise, when setting -ffast-math, isnan always evaluates to false (I would call it a bug)
SET_SOURCE_FILES_PROPERTIES( "lattice.f90" PROPERTIES
COMPILE_FLAGS "-ffree-line-length-240")
# long lines for interaction matrix
endif()
# The dependency detection in CMake is not functioning for Fortran,
# hence we declare the dependencies from top to bottom in the following
add_library(C_ROUTINES OBJECT "C_routines.c")
set(OBJECTFILES $<TARGET_OBJECTS:C_ROUTINES>)
add_library(SYSTEM_ROUTINES OBJECT "system_routines.f90")
add_dependencies(SYSTEM_ROUTINES C_ROUTINES)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:SYSTEM_ROUTINES>)
add_library(PREC OBJECT "prec.f90")
add_dependencies(PREC SYSTEM_ROUTINES)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:PREC>)
if ("${PROJECT_NAME}" STREQUAL "DAMASK_spectral")
add_library(DAMASK_INTERFACE OBJECT "spectral_interface.f90")
elseif ("${PROJECT_NAME}" STREQUAL "DAMASK_FEM")
add_library(DAMASK_INTERFACE OBJECT "FEM_interface.f90")
endif()
add_dependencies(DAMASK_INTERFACE PREC)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_INTERFACE>)
add_library(IO OBJECT "IO.f90")
add_dependencies(IO DAMASK_INTERFACE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:IO>)
add_library(NUMERICS OBJECT "numerics.f90")
add_dependencies(NUMERICS IO)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:NUMERICS>)
add_library(DEBUG OBJECT "debug.f90")
add_dependencies(DEBUG NUMERICS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DEBUG>)
add_library(FEsolving OBJECT "FEsolving.f90")
add_dependencies(FEsolving DEBUG)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:FEsolving>)
add_library(DAMASK_MATH OBJECT "math.f90")
add_dependencies(DAMASK_MATH FEsolving)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_MATH>)
# SPECTRAL solver and FEM solver use different mesh files
if ("${PROJECT_NAME}" STREQUAL "DAMASK_spectral")
add_library(MESH OBJECT "mesh.f90")
add_dependencies(MESH DAMASK_MATH)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MESH>)
elseif ("${PROJECT_NAME}" STREQUAL "DAMASK_FEM")
add_library(FEZoo OBJECT "FEZoo.f90")
add_dependencies(FEZoo DAMASK_MATH)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:FEZoo>)
add_library(MESH OBJECT "meshFEM.f90")
add_dependencies(MESH FEZoo)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MESH>)
endif()
add_library(MATERIAL OBJECT "material.f90")
add_dependencies(MATERIAL MESH)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MATERIAL>)
add_library(DAMASK_HELPERS OBJECT "lattice.f90")
add_dependencies(DAMASK_HELPERS MATERIAL)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_HELPERS>)
# For each modular section
add_library (PLASTIC OBJECT
"plastic_dislotwin.f90"
"plastic_disloUCLA.f90"
"plastic_isotropic.f90"
"plastic_phenopowerlaw.f90"
"plastic_titanmod.f90"
"plastic_nonlocal.f90"
"plastic_none.f90"
"plastic_phenoplus.f90")
add_dependencies(PLASTIC DAMASK_HELPERS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:PLASTIC>)
add_library (KINEMATICS OBJECT
"kinematics_cleavage_opening.f90"
"kinematics_slipplane_opening.f90"
"kinematics_thermal_expansion.f90"
"kinematics_vacancy_strain.f90"
"kinematics_hydrogen_strain.f90")
add_dependencies(KINEMATICS DAMASK_HELPERS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:KINEMATICS>)
add_library (SOURCE OBJECT
"source_thermal_dissipation.f90"
"source_thermal_externalheat.f90"
"source_damage_isoBrittle.f90"
"source_damage_isoDuctile.f90"
"source_damage_anisoBrittle.f90"
"source_damage_anisoDuctile.f90"
"source_vacancy_phenoplasticity.f90"
"source_vacancy_irradiation.f90"
"source_vacancy_thermalfluc.f90")
add_dependencies(SOURCE DAMASK_HELPERS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:SOURCE>)
add_library(CONSTITUTIVE OBJECT "constitutive.f90")
add_dependencies(CONSTITUTIVE PLASTIC KINEMATICS SOURCE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:CONSTITUTIVE>)
add_library(CRYSTALLITE OBJECT "crystallite.f90")
add_dependencies(CRYSTALLITE CONSTITUTIVE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:CRYSTALLITE>)
add_library(HOMOGENIZATION OBJECT
"homogenization_RGC.f90"
"homogenization_isostrain.f90"
"homogenization_none.f90")
add_dependencies(HOMOGENIZATION CRYSTALLITE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:HOMOGENIZATION>)
add_library(HYDROGENFLUX OBJECT
"hydrogenflux_isoconc.f90"
"hydrogenflux_cahnhilliard.f90")
add_dependencies(HYDROGENFLUX CRYSTALLITE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:HYDROGENFLUX>)
add_library(POROSITY OBJECT
"porosity_none.f90"
"porosity_phasefield.f90")
add_dependencies(POROSITY CRYSTALLITE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:POROSITY>)
add_library(VACANCYFLUX OBJECT
"vacancyflux_isoconc.f90"
"vacancyflux_isochempot.f90"
"vacancyflux_cahnhilliard.f90")
add_dependencies(VACANCYFLUX CRYSTALLITE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:VACANCYFLUX>)
add_library(DAMAGE OBJECT
"damage_none.f90"
"damage_local.f90"
"damage_nonlocal.f90")
add_dependencies(DAMAGE CRYSTALLITE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMAGE>)
add_library(THERMAL OBJECT
"thermal_isothermal.f90"
"thermal_adiabatic.f90"
"thermal_conduction.f90")
add_dependencies(THERMAL CRYSTALLITE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:THERMAL>)
add_library(DAMASK_ENGINE OBJECT "homogenization.f90")
add_dependencies(DAMASK_ENGINE THERMAL DAMAGE VACANCYFLUX POROSITY HYDROGENFLUX HOMOGENIZATION)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_ENGINE>)
add_library(DAMASK_CPFE OBJECT "CPFEM2.f90")
add_dependencies(DAMASK_CPFE DAMASK_ENGINE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_CPFE>)
if ("${PROJECT_NAME}" STREQUAL "DAMASK_spectral")
add_library(SPECTRAL_UTILITIES OBJECT "spectral_utilities.f90")
add_dependencies(SPECTRAL_UTILITIES DAMASK_CPFE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:SPECTRAL_UTILITIES>)
add_library(SPECTRAL_SOLVER OBJECT
"spectral_thermal.f90"
"spectral_damage.f90"
"spectral_mech_AL.f90"
"spectral_mech_Polarisation.f90"
"spectral_mech_Basic.f90")
add_dependencies(SPECTRAL_SOLVER SPECTRAL_UTILITIES)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:SPECTRAL_SOLVER>)
if(NOT "${CMAKE_BUILD_TYPE}" STREQUAL "SYNTAXONLY")
add_executable(DAMASK_spectral "DAMASK_spectral.f90" ${OBJECTFILES})
add_dependencies(DAMASK_spectral SPECTRAL_SOLVER)
endif()
elseif ("${PROJECT_NAME}" STREQUAL "DAMASK_FEM")
add_library(FEM_UTILITIES OBJECT "FEM_utilities.f90")
add_dependencies(FEM_UTILITIES DAMASK_CPFE)
add_library(FEM_SOLVER OBJECT
"FEM_hydrogenflux.f90"
"FEM_porosity.f90"
"FEM_vacancyflux.f90"
"FEM_damage.f90"
"FEM_thermal.f90"
"FEM_mech.f90")
add_dependencies(FEM_SOLVER FEM_UTILITIES)
add_executable(DAMASK_FEM "DAMASK_FEM_driver.f90")
add_dependencies(DAMASK_FEM FEM_SOLVER)
endif()

16
code/CPFEM.f90 → src/CPFEM.f90
View File

@ -302,6 +302,8 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
phase_plasticity, & phase_plasticity, &
temperature, & temperature, &
thermalMapping, & thermalMapping, &
thermal_type, &
THERMAL_conduction_ID, &
phase_Nsources, & phase_Nsources, &
material_homog, & material_homog, &
material_Nhomogenization material_Nhomogenization
@ -489,8 +491,11 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
!* If no parallel execution is required, there is no need to collect FEM input !* If no parallel execution is required, there is no need to collect FEM input
if (.not. parallelExecution) then if (.not. parallelExecution) then
temperature(material_homog(ip,elCP))%p(thermalMapping(material_homog(ip,elCP))%p(ip,elCP)) = & chosenThermal1: select case (thermal_type(mesh_element(3,elCP)))
temperature_inp case (THERMAL_conduction_ID) chosenThermal1
temperature(material_homog(ip,elCP))%p(thermalMapping(material_homog(ip,elCP))%p(ip,elCP)) = &
temperature_inp
end select chosenThermal1
materialpoint_F0(1:3,1:3,ip,elCP) = ffn materialpoint_F0(1:3,1:3,ip,elCP) = ffn
materialpoint_F(1:3,1:3,ip,elCP) = ffn1 materialpoint_F(1:3,1:3,ip,elCP) = ffn1
@ -499,8 +504,11 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal
CPFEM_cs(1:6,ip,elCP) = rnd * CPFEM_odd_stress CPFEM_cs(1:6,ip,elCP) = rnd * CPFEM_odd_stress
CPFEM_dcsde(1:6,1:6,ip,elCP) = CPFEM_odd_jacobian * math_identity2nd(6) CPFEM_dcsde(1:6,1:6,ip,elCP) = CPFEM_odd_jacobian * math_identity2nd(6)
temperature(material_homog(ip,elCP))%p(thermalMapping(material_homog(ip,elCP))%p(ip,elCP)) = & chosenThermal2: select case (thermal_type(mesh_element(3,elCP)))
temperature_inp case (THERMAL_conduction_ID) chosenThermal2
temperature(material_homog(ip,elCP))%p(thermalMapping(material_homog(ip,elCP))%p(ip,elCP)) = &
temperature_inp
end select chosenThermal2
materialpoint_F0(1:3,1:3,ip,elCP) = ffn materialpoint_F0(1:3,1:3,ip,elCP) = ffn
materialpoint_F(1:3,1:3,ip,elCP) = ffn1 materialpoint_F(1:3,1:3,ip,elCP) = ffn1
CPFEM_calc_done = .false. CPFEM_calc_done = .false.

0
code/CPFEM2.f90 → src/CPFEM2.f90
View File

0
code/C_routines.c → src/C_routines.c
View File

0
code/DAMASK_abaqus_exp.f → src/DAMASK_abaqus_exp.f
View File

0
code/DAMASK_abaqus_std.f → src/DAMASK_abaqus_std.f
View File

0
code/DAMASK_marc.f90 → src/DAMASK_marc.f90
View File

1
src/DAMASK_marc2011.f90 Symbolic link
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@ -0,0 +1 @@
DAMASK_marc.f90

1
src/DAMASK_marc2012.f90 Symbolic link
View File

@ -0,0 +1 @@
DAMASK_marc.f90

1
src/DAMASK_marc2013.1.f90 Symbolic link
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@ -0,0 +1 @@
DAMASK_marc.f90

1
src/DAMASK_marc2013.f90 Symbolic link
View File

@ -0,0 +1 @@
DAMASK_marc.f90

1
src/DAMASK_marc2014.2.f90 Symbolic link
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@ -0,0 +1 @@
DAMASK_marc.f90

1
src/DAMASK_marc2014.f90 Symbolic link
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@ -0,0 +1 @@
DAMASK_marc.f90

1
src/DAMASK_marc2015.f90 Symbolic link
View File

@ -0,0 +1 @@
DAMASK_marc.f90

0
code/DAMASK_spectral.f90 → src/DAMASK_spectral.f90
View File

0
code/FEsolving.f90 → src/FEsolving.f90
View File

2
code/IO.f90 → src/IO.f90
View File

@ -878,7 +878,7 @@ function IO_spotTagInPart(fileUnit,part,tag,Nsections)
IO_spotTagInPart = .false. ! assume to nowhere spot tag IO_spotTagInPart = .false. ! assume to nowhere spot tag
section = 0_pInt section = 0_pInt
line ='' line = ''
rewind(fileUnit) rewind(fileUnit)
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= part) ! search for part do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= part) ! search for part

0
code/commercialFEM_fileList.f90 → src/commercialFEM_fileList.f90
View File

0
code/compilation_info.f90 → src/compilation_info.f90
View File

2
code/constitutive.f90 → src/constitutive.f90
View File

@ -207,7 +207,7 @@ subroutine constitutive_init()
outputName = PLASTICITY_NONE_label outputName = PLASTICITY_NONE_label
thisNoutput => null() thisNoutput => null()
thisOutput => null() thisOutput => null()
thisSize => null() thisSize => null()
case (PLASTICITY_ISOTROPIC_ID) plasticityType case (PLASTICITY_ISOTROPIC_ID) plasticityType
outputName = PLASTICITY_ISOTROPIC_label outputName = PLASTICITY_ISOTROPIC_label
thisNoutput => plastic_isotropic_Noutput thisNoutput => plastic_isotropic_Noutput

8
code/crystallite.f90 → src/crystallite.f90
View File

@ -421,7 +421,7 @@ subroutine crystallite_init
crystallite_partionedFp0 = crystallite_Fp0 crystallite_partionedFp0 = crystallite_Fp0
crystallite_partionedFi0 = crystallite_Fi0 crystallite_partionedFi0 = crystallite_Fi0
crystallite_partionedF0 = crystallite_F0 crystallite_partionedF0 = crystallite_F0
crystallite_partionedF = crystallite_F0 crystallite_partionedF = crystallite_F0
call crystallite_orientations() call crystallite_orientations()
crystallite_orientation0 = crystallite_orientation ! store initial orientations for calculation of grain rotations crystallite_orientation0 = crystallite_orientation ! store initial orientations for calculation of grain rotations
@ -1428,7 +1428,6 @@ subroutine crystallite_integrateStateRK4()
!$OMP DO !$OMP DO
do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains
if (crystallite_todo(g,i,e)) & if (crystallite_todo(g,i,e)) &
!***dirty way to pass orientation information
call constitutive_microstructure(crystallite_orientation, & call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(1:3,1:3,g,i,e), & crystallite_Fe(1:3,1:3,g,i,e), &
crystallite_Fp(1:3,1:3,g,i,e), & crystallite_Fp(1:3,1:3,g,i,e), &
@ -1754,7 +1753,6 @@ subroutine crystallite_integrateStateRKCK45()
!$OMP DO !$OMP DO
do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains
if (crystallite_todo(g,i,e)) & if (crystallite_todo(g,i,e)) &
!***dirty way to pass orientations to constitutive_microstructure
call constitutive_microstructure(crystallite_orientation, & call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(1:3,1:3,g,i,e), & crystallite_Fe(1:3,1:3,g,i,e), &
crystallite_Fp(1:3,1:3,g,i,e), & crystallite_Fp(1:3,1:3,g,i,e), &
@ -1974,7 +1972,6 @@ subroutine crystallite_integrateStateRKCK45()
!$OMP DO !$OMP DO
do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains
if (crystallite_todo(g,i,e)) & if (crystallite_todo(g,i,e)) &
!***dirty way to pass orientations to constitutive_microstructure
call constitutive_microstructure(crystallite_orientation, & call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(1:3,1:3,g,i,e), & crystallite_Fe(1:3,1:3,g,i,e), &
crystallite_Fp(1:3,1:3,g,i,e), & crystallite_Fp(1:3,1:3,g,i,e), &
@ -2209,7 +2206,6 @@ subroutine crystallite_integrateStateAdaptiveEuler()
!$OMP DO !$OMP DO
do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains
if (crystallite_todo(g,i,e)) & if (crystallite_todo(g,i,e)) &
!***dirty way to pass orientations to constitutive_microstructure
call constitutive_microstructure(crystallite_orientation, & call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(1:3,1:3,g,i,e), & crystallite_Fe(1:3,1:3,g,i,e), &
crystallite_Fp(1:3,1:3,g,i,e), & crystallite_Fp(1:3,1:3,g,i,e), &
@ -2553,7 +2549,6 @@ eIter = FEsolving_execElem(1:2)
!$OMP DO !$OMP DO
do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains
if (crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) & if (crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) &
!***dirty way to pass orientations to constitutive_microstructure
call constitutive_microstructure(crystallite_orientation, & call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(1:3,1:3,g,i,e), & crystallite_Fe(1:3,1:3,g,i,e), &
crystallite_Fp(1:3,1:3,g,i,e), & crystallite_Fp(1:3,1:3,g,i,e), &
@ -2798,7 +2793,6 @@ subroutine crystallite_integrateStateFPI()
!$OMP DO PRIVATE(p,c) !$OMP DO PRIVATE(p,c)
do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains
if (crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) & if (crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) &
!***dirty way to pass orientations to constitutive_micrsotructure
call constitutive_microstructure(crystallite_orientation, & call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(1:3,1:3,g,i,e), & crystallite_Fe(1:3,1:3,g,i,e), &
crystallite_Fp(1:3,1:3,g,i,e), & crystallite_Fp(1:3,1:3,g,i,e), &

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code/debug.f90 → src/debug.f90
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code/homogenization.f90 → src/homogenization.f90
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code/homogenization_RGC.f90 → src/homogenization_RGC.f90
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@ -18,7 +18,7 @@ module lattice
LATTICE_maxNtwinFamily = 4_pInt, & !< max # of twin system families over lattice structures LATTICE_maxNtwinFamily = 4_pInt, & !< max # of twin system families over lattice structures
LATTICE_maxNtransFamily = 2_pInt, & !< max # of transformation system families over lattice structures LATTICE_maxNtransFamily = 2_pInt, & !< max # of transformation system families over lattice structures
LATTICE_maxNcleavageFamily = 3_pInt !< max # of transformation system families over lattice structures LATTICE_maxNcleavageFamily = 3_pInt !< max # of transformation system families over lattice structures
integer(pInt), allocatable, dimension(:,:), protected, public :: & integer(pInt), allocatable, dimension(:,:), protected, public :: &
lattice_NslipSystem, & !< total # of slip systems in each family lattice_NslipSystem, & !< total # of slip systems in each family
lattice_NtwinSystem, & !< total # of twin systems in each family lattice_NtwinSystem, & !< total # of twin systems in each family
@ -26,22 +26,22 @@ module lattice
lattice_NcleavageSystem !< total # of transformation systems in each family lattice_NcleavageSystem !< total # of transformation systems in each family
integer(pInt), allocatable, dimension(:,:,:), protected, public :: & integer(pInt), allocatable, dimension(:,:,:), protected, public :: &
lattice_interactionSlipSlip, & !< Slip--slip interaction type lattice_interactionSlipSlip, & !< Slip--slip interaction type
lattice_interactionSlipTwin, & !< Slip--twin interaction type lattice_interactionSlipTwin, & !< Slip--twin interaction type
lattice_interactionTwinSlip, & !< Twin--slip interaction type lattice_interactionTwinSlip, & !< Twin--slip interaction type
lattice_interactionTwinTwin, & !< Twin--twin interaction type lattice_interactionTwinTwin, & !< Twin--twin interaction type
lattice_interactionSlipTrans, & !< Slip--trans interaction type lattice_interactionSlipTrans, & !< Slip--trans interaction type
lattice_interactionTransSlip, & !< Trans--slip interaction type lattice_interactionTransSlip, & !< Trans--slip interaction type
lattice_interactionTransTrans !< Trans--trans interaction type lattice_interactionTransTrans !< Trans--trans interaction type
real(pReal), allocatable, dimension(:,:,:,:,:), protected, public :: & real(pReal), allocatable, dimension(:,:,:,:,:), protected, public :: &
lattice_Sslip, & !< Schmid and non-Schmid matrices lattice_Sslip, & !< Schmid and non-Schmid matrices
lattice_Scleavage !< Schmid matrices for cleavage systems lattice_Scleavage !< Schmid matrices for cleavage systems
real(pReal), allocatable, dimension(:,:,:,:), protected, public :: & real(pReal), allocatable, dimension(:,:,:,:), protected, public :: &
lattice_Sslip_v, & !< Mandel notation of lattice_Sslip lattice_Sslip_v, & !< Mandel notation of lattice_Sslip
lattice_Scleavage_v !< Mandel notation of lattice_Scleavege lattice_Scleavage_v !< Mandel notation of lattice_Scleavege
real(pReal), allocatable, dimension(:,:,:), protected, public :: & real(pReal), allocatable, dimension(:,:,:), protected, public :: &
lattice_sn, & !< normal direction of slip system lattice_sn, & !< normal direction of slip system
lattice_sd, & !< slip direction of slip system lattice_sd, & !< slip direction of slip system
@ -75,25 +75,25 @@ module lattice
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! face centered cubic ! face centered cubic
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
LATTICE_fcc_NslipSystem = int([12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for fcc LATTICE_fcc_NslipSystem = int([12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for fcc
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< # of twin systems per family for fcc LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< # of twin systems per family for fcc
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_fcc_NtransSystem = int([12, 0],pInt) !< # of transformation systems per family for fcc LATTICE_fcc_NtransSystem = int([12, 0],pInt) !< # of transformation systems per family for fcc
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< # of cleavage systems per family for fcc LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< # of cleavage systems per family for fcc
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_fcc_Nslip = 12_pInt, & !sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc LATTICE_fcc_Nslip = 12_pInt, & !sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc
LATTICE_fcc_Ntwin = 12_pInt, & !sum(lattice_fcc_NtwinSystem), & !< total # of twin systems for fcc LATTICE_fcc_Ntwin = 12_pInt, & !sum(lattice_fcc_NtwinSystem), & !< total # of twin systems for fcc
LATTICE_fcc_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for fcc LATTICE_fcc_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for fcc
LATTICE_fcc_Ntrans = 12_pInt, & !sum(lattice_fcc_NtransSystem), & !< total # of transformation systems for fcc LATTICE_fcc_Ntrans = 12_pInt, & !sum(lattice_fcc_NtransSystem), & !< total # of transformation systems for fcc
LATTICE_fcc_Ncleavage = 7_pInt !sum(lattice_fcc_NcleavageSystem) !< total # of cleavage systems for fcc LATTICE_fcc_Ncleavage = 7_pInt !sum(lattice_fcc_NcleavageSystem) !< total # of cleavage systems for fcc
real(pReal), dimension(3+3,LATTICE_fcc_Nslip), parameter, private :: & real(pReal), dimension(3+3,LATTICE_fcc_Nslip), parameter, private :: &
LATTICE_fcc_systemSlip = reshape(real([& LATTICE_fcc_systemSlip = reshape(real([&
! Slip direction Plane normal ! Slip direction Plane normal
@ -254,10 +254,10 @@ module lattice
2,2,2,2,2,2,2,2,2,1,1,1, & 2,2,2,2,2,2,2,2,2,1,1,1, &
2,2,2,2,2,2,2,2,2,1,1,1 & 2,2,2,2,2,2,2,2,2,1,1,1 &
],pInt),[LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans],order=[2,1]) !< Trans--trans interaction types for fcc ],pInt),[LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans],order=[2,1]) !< Trans--trans interaction types for fcc
real(pReal), dimension(LATTICE_fcc_Ntrans), parameter, private :: & real(pReal), dimension(LATTICE_fcc_Ntrans), parameter, private :: &
LATTICE_fccTohex_shearTrans = sqrt(2.0_pReal)/4.0_pReal LATTICE_fccTohex_shearTrans = sqrt(2.0_pReal)/4.0_pReal
real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter, private :: & real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter, private :: &
LATTICE_fccTobcc_systemTrans = reshape([& LATTICE_fccTobcc_systemTrans = reshape([&
0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3) 0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
@ -287,7 +287,7 @@ module lattice
0, 0, 1, 1, 0, 0, 0, 1, 0, & 0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0, & 0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0, & 0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0 & 0, 0, 1, 1, 0, 0, 0, 1, 0 &
],pInt),[ 9_pInt, LATTICE_fcc_Ntrans]) ],pInt),[ 9_pInt, LATTICE_fcc_Ntrans])
real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter, private :: & real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter, private :: &
@ -308,7 +308,7 @@ module lattice
real(pReal), dimension(LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans), parameter, private :: & ! Matrix for projection of shear from slip system to fault-band (twin) systems real(pReal), dimension(LATTICE_fcc_Ntrans,LATTICE_fcc_Ntrans), parameter, private :: & ! Matrix for projection of shear from slip system to fault-band (twin) systems
LATTICE_fccTobcc_projectionTrans = reshape(real([& ! For ns = nt = nr LATTICE_fccTobcc_projectionTrans = reshape(real([& ! For ns = nt = nr
0, 1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, & 0, 1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
-1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, & -1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & 1,-1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 1,-1, 0, 0, 0, 0, 0, 0, & 0, 0, 0, 0, 1,-1, 0, 0, 0, 0, 0, 0, &
@ -357,10 +357,10 @@ module lattice
],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Ncleavage]) ],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Ncleavage])
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! body centered cubic ! body centered cubic
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
LATTICE_bcc_NslipSystem = int([ 12, 12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], pInt) !< # of slip systems per family for bcc LATTICE_bcc_NslipSystem = int([ 12, 12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], pInt) !< # of slip systems per family for bcc
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< # of twin systems per family for bcc LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< # of twin systems per family for bcc
@ -369,7 +369,7 @@ module lattice
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_bcc_NcleavageSystem = int([3,6,0],pInt) !< # of cleavage systems per family for bcc LATTICE_bcc_NcleavageSystem = int([3,6,0],pInt) !< # of cleavage systems per family for bcc
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_bcc_Nslip = 24_pInt, & !sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc LATTICE_bcc_Nslip = 24_pInt, & !sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc
LATTICE_bcc_Ntwin = 12_pInt, & !sum(lattice_bcc_NtwinSystem), & !< total # of twin systems for bcc LATTICE_bcc_Ntwin = 12_pInt, & !sum(lattice_bcc_NtwinSystem), & !< total # of twin systems for bcc
@ -380,7 +380,7 @@ module lattice
real(pReal), dimension(3+3,LATTICE_bcc_Nslip), parameter, private :: & real(pReal), dimension(3+3,LATTICE_bcc_Nslip), parameter, private :: &
LATTICE_bcc_systemSlip = reshape(real([& LATTICE_bcc_systemSlip = reshape(real([&
! Slip direction Plane normal ! Slip direction Plane normal
! Slip system <111>{110} ! Slip system <111>{110}
1,-1, 1, 0, 1, 1, & 1,-1, 1, 0, 1, 1, &
-1,-1, 1, 0, 1, 1, & -1,-1, 1, 0, 1, 1, &
1, 1, 1, 0,-1, 1, & 1, 1, 1, 0,-1, 1, &
@ -455,7 +455,7 @@ module lattice
integer(pInt), dimension(LATTICE_bcc_Nslip,LATTICE_bcc_Nslip), parameter, public :: & integer(pInt), dimension(LATTICE_bcc_Nslip,LATTICE_bcc_Nslip), parameter, public :: &
LATTICE_bcc_interactionSlipSlip = reshape(int( [& LATTICE_bcc_interactionSlipSlip = reshape(int( [&
1,2,6,6,5,4,4,3,4,3,5,4, 6,6,4,3,3,4,6,6,4,3,6,6, & ! ---> slip 1,2,6,6,5,4,4,3,4,3,5,4, 6,6,4,3,3,4,6,6,4,3,6,6, & ! ---> slip
2,1,6,6,4,3,5,4,5,4,4,3, 6,6,3,4,4,3,6,6,3,4,6,6, & ! | 2,1,6,6,4,3,5,4,5,4,4,3, 6,6,3,4,4,3,6,6,3,4,6,6, & ! |
6,6,1,2,4,5,3,4,4,5,3,4, 4,3,6,6,6,6,3,4,6,6,4,3, & ! | 6,6,1,2,4,5,3,4,4,5,3,4, 4,3,6,6,6,6,3,4,6,6,4,3, & ! |
6,6,2,1,3,4,4,5,3,4,4,5, 3,4,6,6,6,6,4,3,6,6,3,4, & ! v slip 6,6,2,1,3,4,4,5,3,4,4,5, 3,4,6,6,6,6,4,3,6,6,3,4, & ! v slip
@ -492,7 +492,7 @@ module lattice
3,3,3,2,2,3,3,3,3,2,3,3, & ! ---> twin 3,3,3,2,2,3,3,3,3,2,3,3, & ! ---> twin
3,3,2,3,3,2,3,3,2,3,3,3, & ! | 3,3,2,3,3,2,3,3,2,3,3,3, & ! |
3,2,3,3,3,3,2,3,3,3,3,2, & ! | 3,2,3,3,3,3,2,3,3,3,3,2, & ! |
2,3,3,3,3,3,3,2,3,3,2,3, & ! v slip 2,3,3,3,3,3,3,2,3,3,2,3, & ! v slip
2,3,3,3,3,3,3,2,3,3,2,3, & 2,3,3,3,3,3,3,2,3,3,2,3, &
3,3,2,3,3,2,3,3,2,3,3,3, & 3,3,2,3,3,2,3,3,2,3,3,3, &
3,2,3,3,3,3,2,3,3,3,3,2, & 3,2,3,3,3,3,2,3,3,3,3,2, &
@ -556,17 +556,17 @@ module lattice
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! hexagonal ! hexagonal
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
lattice_hex_NslipSystem = int([ 3, 3, 3, 6, 12, 6, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for hex lattice_hex_NslipSystem = int([ 3, 3, 3, 6, 12, 6, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for hex
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_hex_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for hex LATTICE_hex_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for hex
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_hex_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for hex LATTICE_hex_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for hex
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_hex_Nslip = 33_pInt, & !sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex LATTICE_hex_Nslip = 33_pInt, & !sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex
LATTICE_hex_Ntwin = 24_pInt, & !sum(lattice_hex_NtwinSystem), & !< total # of twin systems for hex LATTICE_hex_Ntwin = 24_pInt, & !sum(lattice_hex_NtwinSystem), & !< total # of twin systems for hex
@ -577,26 +577,26 @@ module lattice
real(pReal), dimension(4+4,LATTICE_hex_Nslip), parameter, private :: & real(pReal), dimension(4+4,LATTICE_hex_Nslip), parameter, private :: &
LATTICE_hex_systemSlip = reshape(real([& LATTICE_hex_systemSlip = reshape(real([&
! Slip direction Plane normal ! Slip direction Plane normal
! Basal systems <11.0>{00.1} (independent of c/a-ratio, Bravais notation (4 coordinate base)) ! Basal systems <11.0>{00.1} (independent of c/a-ratio, Bravais notation (4 coordinate base))
2, -1, -1, 0, 0, 0, 0, 1, & 2, -1, -1, 0, 0, 0, 0, 1, &
-1, 2, -1, 0, 0, 0, 0, 1, & -1, 2, -1, 0, 0, 0, 0, 1, &
-1, -1, 2, 0, 0, 0, 0, 1, & -1, -1, 2, 0, 0, 0, 0, 1, &
! 1st type prismatic systems <11.0>{10.0} (independent of c/a-ratio) ! 1st type prismatic systems <11.0>{10.0} (independent of c/a-ratio)
2, -1, -1, 0, 0, 1, -1, 0, & 2, -1, -1, 0, 0, 1, -1, 0, &
-1, 2, -1, 0, -1, 0, 1, 0, & -1, 2, -1, 0, -1, 0, 1, 0, &
-1, -1, 2, 0, 1, -1, 0, 0, & -1, -1, 2, 0, 1, -1, 0, 0, &
! 2nd type prismatic systems <10.0>{11.0} -- a slip; plane normals independent of c/a-ratio ! 2nd type prismatic systems <10.0>{11.0} -- a slip; plane normals independent of c/a-ratio
0, 1, -1, 0, 2, -1, -1, 0, & 0, 1, -1, 0, 2, -1, -1, 0, &
-1, 0, 1, 0, -1, 2, -1, 0, & -1, 0, 1, 0, -1, 2, -1, 0, &
1, -1, 0, 0, -1, -1, 2, 0, & 1, -1, 0, 0, -1, -1, 2, 0, &
! 1st type 1st order pyramidal systems <11.0>{-11.1} -- plane normals depend on the c/a-ratio ! 1st type 1st order pyramidal systems <11.0>{-11.1} -- plane normals depend on the c/a-ratio
2, -1, -1, 0, 0, 1, -1, 1, & 2, -1, -1, 0, 0, 1, -1, 1, &
-1, 2, -1, 0, -1, 0, 1, 1, & -1, 2, -1, 0, -1, 0, 1, 1, &
-1, -1, 2, 0, 1, -1, 0, 1, & -1, -1, 2, 0, 1, -1, 0, 1, &
1, 1, -2, 0, -1, 1, 0, 1, & 1, 1, -2, 0, -1, 1, 0, 1, &
-2, 1, 1, 0, 0, -1, 1, 1, & -2, 1, 1, 0, 0, -1, 1, 1, &
1, -2, 1, 0, 1, 0, -1, 1, & 1, -2, 1, 0, 1, 0, -1, 1, &
! pyramidal system: c+a slip <11.3>{-10.1} -- plane normals depend on the c/a-ratio ! pyramidal system: c+a slip <11.3>{-10.1} -- plane normals depend on the c/a-ratio
2, -1, -1, 3, -1, 1, 0, 1, & 2, -1, -1, 3, -1, 1, 0, 1, &
1, -2, 1, 3, -1, 1, 0, 1, & 1, -2, 1, 3, -1, 1, 0, 1, &
-1, -1, 2, 3, 1, 0, -1, 1, & -1, -1, 2, 3, 1, 0, -1, 1, &
@ -609,7 +609,7 @@ module lattice
2, -1, -1, 3, -1, 0, 1, 1, & 2, -1, -1, 3, -1, 0, 1, 1, &
1, -2, 1, 3, 0, 1, -1, 1, & 1, -2, 1, 3, 0, 1, -1, 1, &
-1, -1, 2, 3, 0, 1, -1, 1, & -1, -1, 2, 3, 0, 1, -1, 1, &
! pyramidal system: c+a slip <11.3>{-1-1.2} -- as for hexagonal ice (Castelnau et al. 1996, similar to twin system found below) ! pyramidal system: c+a slip <11.3>{-1-1.2} -- as for hexagonal ice (Castelnau et al. 1996, similar to twin system found below)
2, -1, -1, 3, -2, 1, 1, 2, & ! sorted according to similar twin system 2, -1, -1, 3, -2, 1, 1, 2, & ! sorted according to similar twin system
-1, 2, -1, 3, 1, -2, 1, 2, & ! <11.3>{-1-1.2} shear = 2((c/a)^2-2)/(3 c/a) -1, 2, -1, 3, 1, -2, 1, 2, & ! <11.3>{-1-1.2} shear = 2((c/a)^2-2)/(3 c/a)
-1, -1, 2, 3, 1, 1, -2, 2, & -1, -1, 2, 3, 1, 1, -2, 2, &
@ -648,7 +648,7 @@ module lattice
-2, 1, 1, -3, -2, 1, 1, 2, & -2, 1, 1, -3, -2, 1, 1, 2, &
1, -2, 1, -3, 1, -2, 1, 2, & 1, -2, 1, -3, 1, -2, 1, 2, &
1, 1, -2, -3, 1, 1, -2, 2 & 1, 1, -2, -3, 1, 1, -2, 2 &
],pReal),[ 4_pInt + 4_pInt ,LATTICE_hex_Ntwin]) !< twin systems for hex, order follows Prof. Tom Bieler's scheme; but numbering in data was restarted from 1 ],pReal),[ 4_pInt + 4_pInt ,LATTICE_hex_Ntwin]) !< twin systems for hex, order follows Prof. Tom Bieler's scheme; but numbering in data was restarted from 1
integer(pInt), dimension(LATTICE_hex_Ntwin), parameter, private :: & integer(pInt), dimension(LATTICE_hex_Ntwin), parameter, private :: &
LATTICE_hex_shearTwin = reshape(int( [& ! indicator to formula further below LATTICE_hex_shearTwin = reshape(int( [& ! indicator to formula further below
@ -677,7 +677,7 @@ module lattice
4, & 4, &
4 & 4 &
],pInt),[LATTICE_hex_Ntwin]) ],pInt),[LATTICE_hex_Ntwin])
integer(pInt), dimension(LATTICE_hex_Nslip,LATTICE_hex_Nslip), parameter, public :: & integer(pInt), dimension(LATTICE_hex_Nslip,LATTICE_hex_Nslip), parameter, public :: &
LATTICE_hex_interactionSlipSlip = reshape(int( [& LATTICE_hex_interactionSlipSlip = reshape(int( [&
1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! ---> slip 1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! ---> slip
@ -717,10 +717,10 @@ module lattice
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,36,37,37,37, & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,36,37,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,36,37, & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,36,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,37,36 & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,37,36 &
! !
],pInt),[LATTICE_hex_Nslip,LATTICE_hex_Nslip],order=[2,1]) !< Slip--slip interaction types for hex (onion peel naming scheme) ],pInt),[LATTICE_hex_Nslip,LATTICE_hex_Nslip],order=[2,1]) !< Slip--slip interaction types for hex (onion peel naming scheme)
integer(pInt), dimension(LATTICE_hex_Nslip,LATTICE_hex_Ntwin), parameter, public :: & integer(pInt), dimension(LATTICE_hex_Nslip,LATTICE_hex_Ntwin), parameter, public :: &
LATTICE_hex_interactionSlipTwin = reshape(int( [& LATTICE_hex_interactionSlipTwin = reshape(int( [&
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! --> twin 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! --> twin
@ -728,7 +728,7 @@ module lattice
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! | 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! |
! v ! v
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! slip 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! slip
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
! !
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, & 9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
@ -762,7 +762,7 @@ module lattice
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, & 21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24 & 21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24 &
! !
],pInt),[LATTICE_hex_Nslip,LATTICE_hex_Ntwin],order=[2,1]) !< Slip--twin interaction types for hex (isotropic, 24 in total) ],pInt),[LATTICE_hex_Nslip,LATTICE_hex_Ntwin],order=[2,1]) !< Slip--twin interaction types for hex (isotropic, 24 in total)
integer(pInt), dimension(LATTICE_hex_Ntwin,LATTICE_hex_Nslip), parameter, public :: & integer(pInt), dimension(LATTICE_hex_Ntwin,LATTICE_hex_Nslip), parameter, public :: &
LATTICE_hex_interactionTwinSlip = reshape(int( [& LATTICE_hex_interactionTwinSlip = reshape(int( [&
@ -848,14 +848,14 @@ module lattice
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_bct_NcleavageSystem = int([0,0,0],pInt) !< # of cleavage systems per family for bct LATTICE_bct_NcleavageSystem = int([0,0,0],pInt) !< # of cleavage systems per family for bct
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_bct_Nslip = 52_pInt, & !sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct LATTICE_bct_Nslip = 52_pInt, & !sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct
LATTICE_bct_Ntwin = 0_pInt, & !sum(lattice_bct_NtwinSystem), & !< total # of twin systems for bct LATTICE_bct_Ntwin = 0_pInt, & !sum(lattice_bct_NtwinSystem), & !< total # of twin systems for bct
LATTICE_bct_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for bct LATTICE_bct_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for bct
LATTICE_bct_Ntrans = 0_pInt, & !sum(lattice_bct_NtransSystem), & !< total # of transformation systems for bct LATTICE_bct_Ntrans = 0_pInt, & !sum(lattice_bct_NtransSystem), & !< total # of transformation systems for bct
LATTICE_bct_Ncleavage = 0_pInt !sum(lattice_bct_NcleavageSystem) !< total # of cleavage systems for bct LATTICE_bct_Ncleavage = 0_pInt !sum(lattice_bct_NcleavageSystem) !< total # of cleavage systems for bct
real(pReal), dimension(3+3,LATTICE_bct_Nslip), parameter, private :: & real(pReal), dimension(3+3,LATTICE_bct_Nslip), parameter, private :: &
LATTICE_bct_systemSlip = reshape(real([& LATTICE_bct_systemSlip = reshape(real([&
! Slip direction Plane normal ! Slip direction Plane normal
@ -865,7 +865,7 @@ module lattice
! Slip family 2 {110)<001] ! Slip family 2 {110)<001]
0, 0, 1, 1, 1, 0, & 0, 0, 1, 1, 1, 0, &
0, 0, 1, -1, 1, 0, & 0, 0, 1, -1, 1, 0, &
! slip family 3 {100)<010] ! slip family 3 {100)<010]
0, 1, 0, 1, 0, 0, & 0, 1, 0, 1, 0, 0, &
1, 0, 0, 0, 1, 0, & 1, 0, 0, 0, 1, 0, &
! Slip family 4 {110)<1-11]/2 ! Slip family 4 {110)<1-11]/2
@ -876,54 +876,54 @@ module lattice
! Slip family 5 {110)<1-10] ! Slip family 5 {110)<1-10]
1, -1, 0, 1, 1, 0, & 1, -1, 0, 1, 1, 0, &
1, 1, 0, 1,-1, 0, & 1, 1, 0, 1,-1, 0, &
! Slip family 6 {100)<011] ! Slip family 6 {100)<011]
0, 1, 1, 1, 0, 0, & 0, 1, 1, 1, 0, 0, &
0,-1, 1, 1, 0, 0, & 0,-1, 1, 1, 0, 0, &
-1, 0, 1, 0, 1, 0, & -1, 0, 1, 0, 1, 0, &
1, 0, 1, 0, 1, 0, & 1, 0, 1, 0, 1, 0, &
! Slip family 7 {001)<010] ! Slip family 7 {001)<010]
0, 1, 0, 0, 0, 1, & 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 0, 1, & 1, 0, 0, 0, 0, 1, &
! Slip family 8 {001)<110] ! Slip family 8 {001)<110]
1, 1, 0, 0, 0, 1, & 1, 1, 0, 0, 0, 1, &
-1, 1, 0, 0, 0, 1, & -1, 1, 0, 0, 0, 1, &
! Slip family 9 {011)<01-1] ! Slip family 9 {011)<01-1]
0, 1,-1, 0, 1, 1, & 0, 1,-1, 0, 1, 1, &
0,-1,-1, 0,-1, 1, & 0,-1,-1, 0,-1, 1, &
-1, 0,-1, -1, 0, 1, & -1, 0,-1, -1, 0, 1, &
1, 0,-1, 1, 0, 1, & 1, 0,-1, 1, 0, 1, &
! Slip family 10 {011)<1-11]/2 ! Slip family 10 {011)<1-11]/2
1,-1, 1, 0, 1, 1, & 1,-1, 1, 0, 1, 1, &
1, 1,-1, 0, 1, 1, & 1, 1,-1, 0, 1, 1, &
1, 1, 1, 0, 1,-1, & 1, 1, 1, 0, 1,-1, &
-1, 1, 1, 0, 1,-1, & -1, 1, 1, 0, 1,-1, &
1,-1,-1, 1, 0, 1, & 1,-1,-1, 1, 0, 1, &
-1,-1, 1, 1, 0, 1, & -1,-1, 1, 1, 0, 1, &
1, 1, 1, 1, 0,-1, & 1, 1, 1, 1, 0,-1, &
1,-1, 1, 1, 0,-1, & 1,-1, 1, 1, 0,-1, &
! Slip family 11 {011)<100] ! Slip family 11 {011)<100]
1, 0, 0, 0, 1, 1, & 1, 0, 0, 0, 1, 1, &
1, 0, 0, 0, 1,-1, & 1, 0, 0, 0, 1,-1, &
0, 1, 0, 1, 0, 1, & 0, 1, 0, 1, 0, 1, &
0, 1, 0, 1, 0,-1, & 0, 1, 0, 1, 0,-1, &
! Slip family 12 {211)<01-1] ! Slip family 12 {211)<01-1]
0, 1,-1, 2, 1, 1, & 0, 1,-1, 2, 1, 1, &
0,-1,-1, 2,-1, 1, & 0,-1,-1, 2,-1, 1, &
1, 0,-1, 1, 2, 1, & 1, 0,-1, 1, 2, 1, &
-1, 0,-1, -1, 2, 1, & -1, 0,-1, -1, 2, 1, &
0, 1,-1, -2, 1, 1, & 0, 1,-1, -2, 1, 1, &
0,-1,-1, -2,-1, 1, & 0,-1,-1, -2,-1, 1, &
-1, 0,-1, -1,-2, 1, & -1, 0,-1, -1,-2, 1, &
1, 0,-1, 1,-2, 1, & 1, 0,-1, 1,-2, 1, &
! Slip family 13 {211)<-111]/2 ! Slip family 13 {211)<-111]/2
-1, 1, 1, 2, 1, 1, & -1, 1, 1, 2, 1, 1, &
-1,-1, 1, 2,-1, 1, & -1,-1, 1, 2,-1, 1, &
1,-1, 1, 1, 2, 1, & 1,-1, 1, 1, 2, 1, &
-1,-1, 1, -1, 2, 1, & -1,-1, 1, -1, 2, 1, &
1, 1, 1, -2, 1, 1, & 1, 1, 1, -2, 1, 1, &
1,-1, 1, -2,-1, 1, & 1,-1, 1, -2,-1, 1, &
-1, 1, 1, -1,-2, 1, & -1, 1, 1, -1,-2, 1, &
1, 1, 1, 1,-2, 1 & 1, 1, 1, 1,-2, 1 &
],pReal),[ 3_pInt + 3_pInt,LATTICE_bct_Nslip]) !< slip systems for bct sorted by Bieler ],pReal),[ 3_pInt + 3_pInt,LATTICE_bct_Nslip]) !< slip systems for bct sorted by Bieler
integer(pInt), dimension(LATTICE_bct_Nslip,LATTICE_bct_Nslip), parameter, public :: & integer(pInt), dimension(LATTICE_bct_Nslip,LATTICE_bct_Nslip), parameter, public :: &
@ -933,7 +933,7 @@ module lattice
! !
6, 6, 4, 5, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, & 6, 6, 4, 5, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, &
6, 6, 5, 4, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, & 6, 6, 5, 4, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, &
! !
12, 12, 11, 11, 9, 10, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, & 12, 12, 11, 11, 9, 10, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, &
12, 12, 11, 11, 10, 9, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, & 12, 12, 11, 11, 10, 9, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, &
! !
@ -993,7 +993,7 @@ module lattice
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,169,170, & 182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,169,170, &
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,170,169 & 182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,170,169 &
],pInt),[lattice_bct_Nslip,lattice_bct_Nslip],order=[2,1]) ],pInt),[lattice_bct_Nslip,lattice_bct_Nslip],order=[2,1])
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! isotropic ! isotropic
@ -1008,14 +1008,14 @@ module lattice
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_iso_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for iso LATTICE_iso_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for iso
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_iso_Nslip = 0_pInt, & !sum(lattice_iso_NslipSystem), & !< total # of slip systems for iso LATTICE_iso_Nslip = 0_pInt, & !sum(lattice_iso_NslipSystem), & !< total # of slip systems for iso
LATTICE_iso_Ntwin = 0_pInt, & !sum(lattice_iso_NtwinSystem), & !< total # of twin systems for iso LATTICE_iso_Ntwin = 0_pInt, & !sum(lattice_iso_NtwinSystem), & !< total # of twin systems for iso
LATTICE_iso_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for iso LATTICE_iso_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for iso
LATTICE_iso_Ntrans = 0_pInt, & !sum(lattice_iso_NtransSystem), & !< total # of transformation systems for iso LATTICE_iso_Ntrans = 0_pInt, & !sum(lattice_iso_NtransSystem), & !< total # of transformation systems for iso
LATTICE_iso_Ncleavage = 3_pInt !sum(lattice_iso_NcleavageSystem) !< total # of cleavage systems for iso LATTICE_iso_Ncleavage = 3_pInt !sum(lattice_iso_NcleavageSystem) !< total # of cleavage systems for iso
real(pReal), dimension(3+3,LATTICE_iso_Ncleavage), parameter, private :: & real(pReal), dimension(3+3,LATTICE_iso_Ncleavage), parameter, private :: &
LATTICE_iso_systemCleavage = reshape(real([& LATTICE_iso_systemCleavage = reshape(real([&
! Cleavage direction Plane normal ! Cleavage direction Plane normal
@ -1037,14 +1037,14 @@ module lattice
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_ortho_NcleavageSystem = int([1,1,1],pInt) !< # of cleavage systems per family for ortho LATTICE_ortho_NcleavageSystem = int([1,1,1],pInt) !< # of cleavage systems per family for ortho
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_ortho_Nslip = 0_pInt, & !sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho LATTICE_ortho_Nslip = 0_pInt, & !sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho
LATTICE_ortho_Ntwin = 0_pInt, & !sum(lattice_ortho_NtwinSystem), & !< total # of twin systems for ortho LATTICE_ortho_Ntwin = 0_pInt, & !sum(lattice_ortho_NtwinSystem), & !< total # of twin systems for ortho
LATTICE_ortho_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for ortho LATTICE_ortho_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for ortho
LATTICE_ortho_Ntrans = 0_pInt, & !sum(lattice_ortho_NtransSystem), & !< total # of transformation systems for ortho LATTICE_ortho_Ntrans = 0_pInt, & !sum(lattice_ortho_NtransSystem), & !< total # of transformation systems for ortho
LATTICE_ortho_Ncleavage = 3_pInt !sum(lattice_ortho_NcleavageSystem) !< total # of cleavage systems for ortho LATTICE_ortho_Ncleavage = 3_pInt !sum(lattice_ortho_NcleavageSystem) !< total # of cleavage systems for ortho
real(pReal), dimension(3+3,LATTICE_ortho_Ncleavage), parameter, private :: & real(pReal), dimension(3+3,LATTICE_ortho_Ncleavage), parameter, private :: &
LATTICE_ortho_systemCleavage = reshape(real([& LATTICE_ortho_systemCleavage = reshape(real([&
! Cleavage direction Plane normal ! Cleavage direction Plane normal
@ -1075,14 +1075,14 @@ module lattice
real(pReal), dimension(:,:,:), allocatable, public, protected :: & real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_C66, lattice_trans_C66 lattice_C66, lattice_trans_C66
real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: & real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: &
lattice_C3333, lattice_trans_C3333 lattice_C3333, lattice_trans_C3333
real(pReal), dimension(:), allocatable, public, protected :: & real(pReal), dimension(:), allocatable, public, protected :: &
lattice_mu, & lattice_mu, &
lattice_nu, & lattice_nu, &
lattice_trans_mu, & lattice_trans_mu, &
lattice_trans_nu lattice_trans_nu
real(pReal), dimension(:,:,:), allocatable, public, protected :: & real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_thermalConductivity33, & lattice_thermalConductivity33, &
lattice_thermalExpansion33, & lattice_thermalExpansion33, &
lattice_damageDiffusion33, & lattice_damageDiffusion33, &
@ -1091,7 +1091,7 @@ module lattice
lattice_porosityDiffusion33, & lattice_porosityDiffusion33, &
lattice_hydrogenfluxDiffusion33, & lattice_hydrogenfluxDiffusion33, &
lattice_hydrogenfluxMobility33 lattice_hydrogenfluxMobility33
real(pReal), dimension(:), allocatable, public, protected :: & real(pReal), dimension(:), allocatable, public, protected :: &
lattice_damageMobility, & lattice_damageMobility, &
lattice_porosityMobility, & lattice_porosityMobility, &
lattice_massDensity, & lattice_massDensity, &
@ -1120,7 +1120,7 @@ module lattice
integer(pInt), dimension(2), parameter, private :: & integer(pInt), dimension(2), parameter, private :: &
lattice_NsymOperations = [24_pInt,12_pInt] lattice_NsymOperations = [24_pInt,12_pInt]
real(pReal), dimension(4,36), parameter, private :: & real(pReal), dimension(4,36), parameter, private :: &
lattice_symOperations = reshape([& lattice_symOperations = reshape([&
@ -1266,9 +1266,7 @@ subroutine lattice_init
debug_level, & debug_level, &
debug_lattice, & debug_lattice, &
debug_levelBasic debug_levelBasic
use numerics, only: &
worldrank
implicit none implicit none
integer(pInt), parameter :: FILEUNIT = 200_pInt integer(pInt), parameter :: FILEUNIT = 200_pInt
integer(pInt) :: Nphases integer(pInt) :: Nphases
@ -1279,7 +1277,7 @@ subroutine lattice_init
integer(pInt) :: section = 0_pInt,i integer(pInt) :: section = 0_pInt,i
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
CoverA, & !!!!!!< c/a ratio for low symmetry type lattice CoverA, & !!!!!!< c/a ratio for low symmetry type lattice
CoverA_trans, & !< c/a ratio for transformed hex type lattice CoverA_trans, & !< c/a ratio for transformed hex type lattice
a_fcc, & !< lattice parameter a for fcc austenite a_fcc, & !< lattice parameter a for fcc austenite
a_bcc !< lattice paramater a for bcc martensite a_bcc !< lattice paramater a for bcc martensite
@ -1371,7 +1369,7 @@ subroutine lattice_init
if (iand(debug_level(debug_lattice),debug_levelBasic) /= 0_pInt) then if (iand(debug_level(debug_lattice),debug_levelBasic) /= 0_pInt) then
write(6,'(a16,1x,i5)') ' # phases:',Nphases write(6,'(a16,1x,i5)') ' # phases:',Nphases
endif endif
allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID) allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID)
allocate(trans_lattice_structure(Nphases),source = LATTICE_undefined_ID) allocate(trans_lattice_structure(Nphases),source = LATTICE_undefined_ID)
allocate(lattice_C66(6,6,Nphases), source=0.0_pReal) allocate(lattice_C66(6,6,Nphases), source=0.0_pReal)
@ -1459,7 +1457,7 @@ subroutine lattice_init
if (IO_isBlank(line)) cycle ! skip empty lines if (IO_isBlank(line)) cycle ! skip empty lines
if (IO_getTag(line,'<','>') /= '') then ! stop at next part if (IO_getTag(line,'<','>') /= '') then ! stop at next part
line = IO_read(fileUnit, .true.) ! reset IO_read line = IO_read(fileUnit, .true.) ! reset IO_read
exit exit
endif endif
if (IO_getTag(line,'[',']') /= '') then ! next section if (IO_getTag(line,'[',']') /= '') then ! next section
section = section + 1_pInt section = section + 1_pInt
@ -1613,7 +1611,7 @@ subroutine lattice_init
end select end select
endif endif
enddo enddo
do i = 1_pInt,Nphases do i = 1_pInt,Nphases
if ((CoverA(i) < 1.0_pReal .or. CoverA(i) > 2.0_pReal) & if ((CoverA(i) < 1.0_pReal .or. CoverA(i) > 2.0_pReal) &
.and. lattice_structure(i) == LATTICE_hex_ID) call IO_error(131_pInt,el=i) ! checking physical significance of c/a .and. lattice_structure(i) == LATTICE_hex_ID) call IO_error(131_pInt,el=i) ! checking physical significance of c/a
@ -1650,7 +1648,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
use IO, only: & use IO, only: &
IO_error, & IO_error, &
IO_warning IO_warning
implicit none implicit none
integer(pInt), intent(in) :: myPhase integer(pInt), intent(in) :: myPhase
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
@ -1687,7 +1685,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
lattice_C66(1:6,1:6,myPhase) = lattice_symmetrizeC66(lattice_structure(myPhase),& lattice_C66(1:6,1:6,myPhase) = lattice_symmetrizeC66(lattice_structure(myPhase),&
lattice_C66(1:6,1:6,myPhase)) lattice_C66(1:6,1:6,myPhase))
lattice_mu(myPhase) = 0.2_pReal *( lattice_C66(1,1,myPhase) & lattice_mu(myPhase) = 0.2_pReal *( lattice_C66(1,1,myPhase) &
- lattice_C66(1,2,myPhase) & - lattice_C66(1,2,myPhase) &
+ 3.0_pReal*lattice_C66(4,4,myPhase)) ! (C11iso-C12iso)/2 with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5 + 3.0_pReal*lattice_C66(4,4,myPhase)) ! (C11iso-C12iso)/2 with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5
@ -1733,7 +1731,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
lattice_trans_C66(1,3,myPhase) = c13bar lattice_trans_C66(1,3,myPhase) = c13bar
lattice_trans_C66(3,3,myPhase) = c33bar lattice_trans_C66(3,3,myPhase) = c33bar
lattice_trans_C66(4,4,myPhase) = c44bar - B lattice_trans_C66(4,4,myPhase) = c44bar - B
lattice_trans_C66(1:6,1:6,myPhase) = lattice_symmetrizeC66(trans_lattice_structure(myPhase),& lattice_trans_C66(1:6,1:6,myPhase) = lattice_symmetrizeC66(trans_lattice_structure(myPhase),&
lattice_trans_C66(1:6,1:6,myPhase)) lattice_trans_C66(1:6,1:6,myPhase))
lattice_trans_mu(myPhase) = 0.2_pReal *( lattice_trans_C66(1,1,myPhase) & lattice_trans_mu(myPhase) = 0.2_pReal *( lattice_trans_C66(1,1,myPhase) &
@ -1770,7 +1768,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
lattice_hydrogenfluxDiffusion33(1:3,1:3,myPhase)) lattice_hydrogenfluxDiffusion33(1:3,1:3,myPhase))
lattice_hydrogenfluxMobility33(1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),& lattice_hydrogenfluxMobility33(1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
lattice_hydrogenfluxMobility33(1:3,1:3,myPhase)) lattice_hydrogenfluxMobility33(1:3,1:3,myPhase))
select case(lattice_structure(myPhase)) select case(lattice_structure(myPhase))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! fcc ! fcc
@ -1782,7 +1780,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
do i = 1_pInt,myNslip ! assign slip system vectors do i = 1_pInt,myNslip ! assign slip system vectors
sd(1:3,i) = lattice_fcc_systemSlip(1:3,i) sd(1:3,i) = lattice_fcc_systemSlip(1:3,i)
sn(1:3,i) = lattice_fcc_systemSlip(4:6,i) sn(1:3,i) = lattice_fcc_systemSlip(4:6,i)
enddo enddo
do i = 1_pInt,myNtwin ! assign twin system vectors and shears do i = 1_pInt,myNtwin ! assign twin system vectors and shears
td(1:3,i) = lattice_fcc_systemTwin(1:3,i) td(1:3,i) = lattice_fcc_systemTwin(1:3,i)
tn(1:3,i) = lattice_fcc_systemTwin(4:6,i) tn(1:3,i) = lattice_fcc_systemTwin(4:6,i)
@ -1792,11 +1790,11 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
cd(1:3,i) = lattice_fcc_systemCleavage(1:3,i)/norm2(lattice_fcc_systemCleavage(1:3,i)) cd(1:3,i) = lattice_fcc_systemCleavage(1:3,i)/norm2(lattice_fcc_systemCleavage(1:3,i))
cn(1:3,i) = lattice_fcc_systemCleavage(4:6,i)/norm2(lattice_fcc_systemCleavage(4:6,i)) cn(1:3,i) = lattice_fcc_systemCleavage(4:6,i)/norm2(lattice_fcc_systemCleavage(4:6,i))
ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i))
enddo enddo
! Phase transformation ! Phase transformation
select case(trans_lattice_structure(myPhase)) select case(trans_lattice_structure(myPhase))
case (LATTICE_bcc_ID) ! fcc to bcc transformation case (LATTICE_bcc_ID) ! fcc to bcc transformation
do i = 1_pInt,myNtrans do i = 1_pInt,myNtrans
Rtr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), & ! Pitsch rotation Rtr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), & ! Pitsch rotation
lattice_fccTobcc_systemTrans(4,i)*INRAD) lattice_fccTobcc_systemTrans(4,i)*INRAD)
@ -1892,7 +1890,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
cd(1:3,i) = lattice_bcc_systemCleavage(1:3,i)/norm2(lattice_bcc_systemCleavage(1:3,i)) cd(1:3,i) = lattice_bcc_systemCleavage(1:3,i)/norm2(lattice_bcc_systemCleavage(1:3,i))
cn(1:3,i) = lattice_bcc_systemCleavage(4:6,i)/norm2(lattice_bcc_systemCleavage(4:6,i)) cn(1:3,i) = lattice_bcc_systemCleavage(4:6,i)/norm2(lattice_bcc_systemCleavage(4:6,i))
ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i))
enddo enddo
lattice_NslipSystem(1:lattice_maxNslipFamily,myPhase) = lattice_bcc_NslipSystem lattice_NslipSystem(1:lattice_maxNslipFamily,myPhase) = lattice_bcc_NslipSystem
lattice_NtwinSystem(1:lattice_maxNtwinFamily,myPhase) = lattice_bcc_NtwinSystem lattice_NtwinSystem(1:lattice_maxNtwinFamily,myPhase) = lattice_bcc_NtwinSystem
lattice_NtransSystem(1:lattice_maxNtransFamily,myPhase) = lattice_bcc_NtransSystem lattice_NtransSystem(1:lattice_maxNtransFamily,myPhase) = lattice_bcc_NtransSystem
@ -1902,7 +1900,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
lattice_interactionSlipTwin(1:myNslip,1:myNtwin,myPhase) = lattice_bcc_interactionSlipTwin lattice_interactionSlipTwin(1:myNslip,1:myNtwin,myPhase) = lattice_bcc_interactionSlipTwin
lattice_interactionTwinSlip(1:myNtwin,1:myNslip,myPhase) = lattice_bcc_interactionTwinSlip lattice_interactionTwinSlip(1:myNtwin,1:myNslip,myPhase) = lattice_bcc_interactionTwinSlip
lattice_interactionTwinTwin(1:myNtwin,1:myNtwin,myPhase) = lattice_bcc_interactionTwinTwin lattice_interactionTwinTwin(1:myNtwin,1:myNtwin,myPhase) = lattice_bcc_interactionTwinTwin
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! hex (including conversion from miller-bravais (a1=a2=a3=c) to miller (a, b, c) indices) ! hex (including conversion from miller-bravais (a1=a2=a3=c) to miller (a, b, c) indices)
case (LATTICE_hex_ID) case (LATTICE_hex_ID)
@ -1910,7 +1908,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
myNtwin = lattice_hex_Ntwin myNtwin = lattice_hex_Ntwin
myNtrans = lattice_hex_Ntrans myNtrans = lattice_hex_Ntrans
myNcleavage = lattice_hex_Ncleavage myNcleavage = lattice_hex_Ncleavage
do i = 1_pInt,myNslip ! assign slip system vectors do i = 1_pInt,myNslip ! assign slip system vectors
sd(1,i) = lattice_hex_systemSlip(1,i)*1.5_pReal ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(c/a)] sd(1,i) = lattice_hex_systemSlip(1,i)*1.5_pReal ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(c/a)]
sd(2,i) = (lattice_hex_systemSlip(1,i)+2.0_pReal*lattice_hex_systemSlip(2,i))*& sd(2,i) = (lattice_hex_systemSlip(1,i)+2.0_pReal*lattice_hex_systemSlip(2,i))*&
0.5_pReal*sqrt(3.0_pReal) 0.5_pReal*sqrt(3.0_pReal)
@ -1918,7 +1916,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
sn(1,i) = lattice_hex_systemSlip(5,i) ! plane (hkil)->(h (h+2k)/sqrt(3) l/(c/a)) sn(1,i) = lattice_hex_systemSlip(5,i) ! plane (hkil)->(h (h+2k)/sqrt(3) l/(c/a))
sn(2,i) = (lattice_hex_systemSlip(5,i)+2.0_pReal*lattice_hex_systemSlip(6,i))/sqrt(3.0_pReal) sn(2,i) = (lattice_hex_systemSlip(5,i)+2.0_pReal*lattice_hex_systemSlip(6,i))/sqrt(3.0_pReal)
sn(3,i) = lattice_hex_systemSlip(8,i)/CoverA sn(3,i) = lattice_hex_systemSlip(8,i)/CoverA
enddo enddo
do i = 1_pInt,myNtwin ! assign twin system vectors and shears do i = 1_pInt,myNtwin ! assign twin system vectors and shears
td(1,i) = lattice_hex_systemTwin(1,i)*1.5_pReal td(1,i) = lattice_hex_systemTwin(1,i)*1.5_pReal
td(2,i) = (lattice_hex_systemTwin(1,i)+2.0_pReal*lattice_hex_systemTwin(2,i))*& td(2,i) = (lattice_hex_systemTwin(1,i)+2.0_pReal*lattice_hex_systemTwin(2,i))*&
@ -1938,7 +1936,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
ts(i) = 2.0_pReal*(CoverA*CoverA-2.0_pReal)/3.0_pReal/CoverA ts(i) = 2.0_pReal*(CoverA*CoverA-2.0_pReal)/3.0_pReal/CoverA
end select end select
enddo enddo
do i = 1_pInt, myNcleavage ! cleavage system vectors do i = 1_pInt, myNcleavage ! cleavage system vectors
cd(1,i) = lattice_hex_systemCleavage(1,i)*1.5_pReal ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(c/a)] cd(1,i) = lattice_hex_systemCleavage(1,i)*1.5_pReal ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(c/a)]
cd(2,i) = (lattice_hex_systemCleavage(1,i)+2.0_pReal*lattice_hex_systemCleavage(2,i))*& cd(2,i) = (lattice_hex_systemCleavage(1,i)+2.0_pReal*lattice_hex_systemCleavage(2,i))*&
0.5_pReal*sqrt(3.0_pReal) 0.5_pReal*sqrt(3.0_pReal)
@ -1949,7 +1947,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
cn(3,i) = lattice_hex_systemCleavage(8,i)/CoverA cn(3,i) = lattice_hex_systemCleavage(8,i)/CoverA
cn(1:3,1) = cn(1:3,i)/norm2(cn(1:3,i)) cn(1:3,1) = cn(1:3,i)/norm2(cn(1:3,i))
ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i))
enddo enddo
lattice_NslipSystem(1:lattice_maxNslipFamily,myPhase) = lattice_hex_NslipSystem lattice_NslipSystem(1:lattice_maxNslipFamily,myPhase) = lattice_hex_NslipSystem
lattice_NtwinSystem(1:lattice_maxNtwinFamily,myPhase) = lattice_hex_NtwinSystem lattice_NtwinSystem(1:lattice_maxNtwinFamily,myPhase) = lattice_hex_NtwinSystem
lattice_NtransSystem(1:lattice_maxNtransFamily,myPhase) = lattice_hex_NtransSystem lattice_NtransSystem(1:lattice_maxNtransFamily,myPhase) = lattice_hex_NtransSystem
@ -1992,7 +1990,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
cd(1:3,i) = lattice_iso_systemCleavage(1:3,i)/norm2(LATTICE_ortho_systemCleavage(1:3,i)) cd(1:3,i) = lattice_iso_systemCleavage(1:3,i)/norm2(LATTICE_ortho_systemCleavage(1:3,i))
cn(1:3,i) = lattice_iso_systemCleavage(4:6,i)/norm2(LATTICE_ortho_systemCleavage(4:6,i)) cn(1:3,i) = lattice_iso_systemCleavage(4:6,i)/norm2(LATTICE_ortho_systemCleavage(4:6,i))
ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i))
enddo enddo
lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_iso_NcleavageSystem lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_iso_NcleavageSystem
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -2006,7 +2004,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
cd(1:3,i) = lattice_iso_systemCleavage(1:3,i)/norm2(lattice_iso_systemCleavage(1:3,i)) cd(1:3,i) = lattice_iso_systemCleavage(1:3,i)/norm2(lattice_iso_systemCleavage(1:3,i))
cn(1:3,i) = lattice_iso_systemCleavage(4:6,i)/norm2(lattice_iso_systemCleavage(4:6,i)) cn(1:3,i) = lattice_iso_systemCleavage(4:6,i)/norm2(lattice_iso_systemCleavage(4:6,i))
ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i))
enddo enddo
lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_iso_NcleavageSystem lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,myPhase) = lattice_iso_NcleavageSystem
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -2026,7 +2024,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
do j = 1_pInt,lattice_NnonSchmid(myPhase) do j = 1_pInt,lattice_NnonSchmid(myPhase)
lattice_Sslip(1:3,1:3,2*j ,i,myPhase) = sns(1:3,1:3,1,j,i) lattice_Sslip(1:3,1:3,2*j ,i,myPhase) = sns(1:3,1:3,1,j,i)
lattice_Sslip(1:3,1:3,2*j+1,i,myPhase) = sns(1:3,1:3,2,j,i) lattice_Sslip(1:3,1:3,2*j+1,i,myPhase) = sns(1:3,1:3,2,j,i)
enddo enddo
do j = 1_pInt,1_pInt+2_pInt*lattice_NnonSchmid(myPhase) do j = 1_pInt,1_pInt+2_pInt*lattice_NnonSchmid(myPhase)
lattice_Sslip_v(1:6,j,i,myPhase) = & lattice_Sslip_v(1:6,j,i,myPhase) = &
math_Mandel33to6(math_symmetric33(lattice_Sslip(1:3,1:3,j,i,myPhase))) math_Mandel33to6(math_symmetric33(lattice_Sslip(1:3,1:3,j,i,myPhase)))
@ -2062,7 +2060,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
math_Mandel33to6(math_symmetric33(lattice_Scleavage(1:3,1:3,j,i,myPhase))) math_Mandel33to6(math_symmetric33(lattice_Scleavage(1:3,1:3,j,i,myPhase)))
enddo enddo
enddo enddo
end subroutine lattice_initializeStructure end subroutine lattice_initializeStructure
@ -2078,7 +2076,7 @@ pure function lattice_symmetrizeC66(struct,C66)
integer(pInt) :: j,k integer(pInt) :: j,k
lattice_symmetrizeC66 = 0.0_pReal lattice_symmetrizeC66 = 0.0_pReal
select case(struct) select case(struct)
case (LATTICE_iso_ID) case (LATTICE_iso_ID)
forall(k=1_pInt:3_pInt) forall(k=1_pInt:3_pInt)
@ -2091,7 +2089,7 @@ pure function lattice_symmetrizeC66(struct,C66)
forall(j=1_pInt:3_pInt) lattice_symmetrizeC66(k,j) = C66(1,2) forall(j=1_pInt:3_pInt) lattice_symmetrizeC66(k,j) = C66(1,2)
lattice_symmetrizeC66(k,k) = C66(1,1) lattice_symmetrizeC66(k,k) = C66(1,1)
lattice_symmetrizeC66(k+3_pInt,k+3_pInt) = C66(4,4) lattice_symmetrizeC66(k+3_pInt,k+3_pInt) = C66(4,4)
end forall end forall
case (LATTICE_hex_ID) case (LATTICE_hex_ID)
lattice_symmetrizeC66(1,1) = C66(1,1) lattice_symmetrizeC66(1,1) = C66(1,1)
lattice_symmetrizeC66(2,2) = C66(1,1) lattice_symmetrizeC66(2,2) = C66(1,1)
@ -2134,7 +2132,7 @@ pure function lattice_symmetrizeC66(struct,C66)
case default case default
lattice_symmetrizeC66 = C66 lattice_symmetrizeC66 = C66
end select end select
end function lattice_symmetrizeC66 end function lattice_symmetrizeC66
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -2149,7 +2147,7 @@ pure function lattice_symmetrize33(struct,T33)
integer(pInt) :: k integer(pInt) :: k
lattice_symmetrize33 = 0.0_pReal lattice_symmetrize33 = 0.0_pReal
select case(struct) select case(struct)
case (LATTICE_iso_ID,LATTICE_fcc_ID,LATTICE_bcc_ID) case (LATTICE_iso_ID,LATTICE_fcc_ID,LATTICE_bcc_ID)
forall(k=1_pInt:3_pInt) lattice_symmetrize33(k,k) = T33(1,1) forall(k=1_pInt:3_pInt) lattice_symmetrize33(k,k) = T33(1,1)
@ -2164,7 +2162,7 @@ pure function lattice_symmetrize33(struct,T33)
case default case default
lattice_symmetrize33 = T33 lattice_symmetrize33 = T33
end select end select
end function lattice_symmetrize33 end function lattice_symmetrize33
@ -2248,7 +2246,7 @@ pure function lattice_qDisorientation(Q1, Q2, struct)
dQ = math_qMul(math_qConj(Q1),Q2) dQ = math_qMul(math_qConj(Q1),Q2)
lattice_qDisorientation = dQ lattice_qDisorientation = dQ
select case(symmetry) select case(symmetry)
case (1_pInt,2_pInt) case (1_pInt,2_pInt)
s = sum(lattice_NsymOperations(1:symmetry-1_pInt)) s = sum(lattice_NsymOperations(1:symmetry-1_pInt))

6
code/material.f90 → src/material.f90
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@ -729,6 +729,8 @@ end subroutine material_parseHomogenization
!> @brief parses the microstructure part in the material configuration file !> @brief parses the microstructure part in the material configuration file
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine material_parseMicrostructure(fileUnit,myPart) subroutine material_parseMicrostructure(fileUnit,myPart)
use prec, only: &
dNeq
use IO use IO
use mesh, only: & use mesh, only: &
mesh_element, & mesh_element, &
@ -738,7 +740,6 @@ subroutine material_parseMicrostructure(fileUnit,myPart)
character(len=*), intent(in) :: myPart character(len=*), intent(in) :: myPart
integer(pInt), intent(in) :: fileUnit integer(pInt), intent(in) :: fileUnit
integer(pInt), allocatable, dimension(:) :: chunkPos integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: Nsections, section, constituent, e, i integer(pInt) :: Nsections, section, constituent, e, i
character(len=65536) :: & character(len=65536) :: &
@ -818,9 +819,10 @@ subroutine material_parseMicrostructure(fileUnit,myPart)
!sanity check !sanity check
do section = 1_pInt, Nsections do section = 1_pInt, Nsections
if (sum(microstructure_fraction(:,section)) /= 1.0_pReal) & if (dNeq(sum(microstructure_fraction(:,section)),1.0_pReal)) &
call IO_error(153_pInt,ext_msg=microstructure_name(section)) call IO_error(153_pInt,ext_msg=microstructure_name(section))
enddo enddo
end subroutine material_parseMicrostructure end subroutine material_parseMicrostructure

1
code/math.f90 → src/math.f90
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@ -452,7 +452,6 @@ pure function math_tensorproduct(A,B)
implicit none implicit none
real(pReal), dimension(:), intent(in) :: A,B real(pReal), dimension(:), intent(in) :: A,B
real(pReal), dimension(size(A,1),size(B,1)) :: math_tensorproduct real(pReal), dimension(size(A,1),size(B,1)) :: math_tensorproduct
integer(pInt) :: i,j integer(pInt) :: i,j
forall (i=1_pInt:size(A,1),j=1_pInt:size(B,1)) math_tensorproduct(i,j) = A(i)*B(j) forall (i=1_pInt:size(A,1),j=1_pInt:size(B,1)) math_tensorproduct(i,j) = A(i)*B(j)

38
code/mesh.f90 → src/mesh.f90
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@ -921,24 +921,22 @@ subroutine mesh_build_ipCoordinates
integer(pInt) :: e,t,g,c,i,n integer(pInt) :: e,t,g,c,i,n
real(pReal), dimension(3) :: myCoords real(pReal), dimension(3) :: myCoords
if (.not. allocated(mesh_ipCoordinates)) then if (.not. allocated(mesh_ipCoordinates)) &
allocate(mesh_ipCoordinates(3,mesh_maxNips,mesh_NcpElems)) allocate(mesh_ipCoordinates(3,mesh_maxNips,mesh_NcpElems),source=0.0_pReal)
mesh_ipCoordinates = 0.0_pReal
endif
!$OMP PARALLEL DO PRIVATE(t,g,c,myCoords) !$OMP PARALLEL DO PRIVATE(t,g,c,myCoords)
do e = 1_pInt,mesh_NcpElems ! loop over cpElems do e = 1_pInt,mesh_NcpElems ! loop over cpElems
t = mesh_element(2_pInt,e) ! get element type t = mesh_element(2_pInt,e) ! get element type
g = FE_geomtype(t) ! get geometry type g = FE_geomtype(t) ! get geometry type
c = FE_celltype(g) ! get cell type c = FE_celltype(g) ! get cell type
do i = 1_pInt,FE_Nips(g) ! loop over ips=cells in this element do i = 1_pInt,FE_Nips(g) ! loop over ips=cells in this element
myCoords = 0.0_pReal myCoords = 0.0_pReal
do n = 1_pInt,FE_NcellnodesPerCell(c) ! loop over cell nodes in this cell do n = 1_pInt,FE_NcellnodesPerCell(c) ! loop over cell nodes in this cell
myCoords = myCoords + mesh_cellnode(1:3,mesh_cell(n,i,e)) myCoords = myCoords + mesh_cellnode(1:3,mesh_cell(n,i,e))
enddo
mesh_ipCoordinates(1:3,i,e) = myCoords / FE_NcellnodesPerCell(c)
enddo enddo
mesh_ipCoordinates(1:3,i,e) = myCoords / real(FE_NcellnodesPerCell(c),pReal)
enddo enddo
enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
end subroutine mesh_build_ipCoordinates end subroutine mesh_build_ipCoordinates
@ -955,7 +953,6 @@ pure function mesh_cellCenterCoordinates(ip,el)
real(pReal), dimension(3) :: mesh_cellCenterCoordinates !< x,y,z coordinates of the cell center of the requested IP cell real(pReal), dimension(3) :: mesh_cellCenterCoordinates !< x,y,z coordinates of the cell center of the requested IP cell
integer(pInt) :: t,g,c,n integer(pInt) :: t,g,c,n
t = mesh_element(2_pInt,el) ! get element type t = mesh_element(2_pInt,el) ! get element type
g = FE_geomtype(t) ! get geometry type g = FE_geomtype(t) ! get geometry type
c = FE_celltype(g) ! get cell type c = FE_celltype(g) ! get cell type
@ -963,7 +960,7 @@ pure function mesh_cellCenterCoordinates(ip,el)
do n = 1_pInt,FE_NcellnodesPerCell(c) ! loop over cell nodes in this cell do n = 1_pInt,FE_NcellnodesPerCell(c) ! loop over cell nodes in this cell
mesh_cellCenterCoordinates = mesh_cellCenterCoordinates + mesh_cellnode(1:3,mesh_cell(n,ip,el)) mesh_cellCenterCoordinates = mesh_cellCenterCoordinates + mesh_cellnode(1:3,mesh_cell(n,ip,el))
enddo enddo
mesh_cellCenterCoordinates = mesh_cellCenterCoordinates / FE_NcellnodesPerCell(c) mesh_cellCenterCoordinates = mesh_cellCenterCoordinates / real(FE_NcellnodesPerCell(c),pReal)
end function mesh_cellCenterCoordinates end function mesh_cellCenterCoordinates
@ -1511,8 +1508,8 @@ function mesh_nodesAroundCentres(gDim,Favg,centres) result(nodes)
shift = sign(abs(iRes+diag-2_pInt*me)/(iRes+diag),iRes+diag-2_pInt*me) shift = sign(abs(iRes+diag-2_pInt*me)/(iRes+diag),iRes+diag-2_pInt*me)
lookup = me-diag+shift*iRes lookup = me-diag+shift*iRes
wrappedCentres(1:3,i+1_pInt, j+1_pInt, k+1_pInt) = & wrappedCentres(1:3,i+1_pInt, j+1_pInt, k+1_pInt) = &
centres(1:3,lookup(1)+1_pInt,lookup(2)+1_pInt,lookup(3)+1_pInt) - & centres(1:3,lookup(1)+1_pInt,lookup(2)+1_pInt,lookup(3)+1_pInt) &
math_mul33x3(Favg, shift*gDim) - math_mul33x3(Favg, real(shift,pReal)*gDim)
endif endif
enddo; enddo; enddo enddo; enddo; enddo
@ -3352,15 +3349,10 @@ end function FE_mapElemtype
subroutine mesh_faceMatch(elem, face ,matchingElem, matchingFace) subroutine mesh_faceMatch(elem, face ,matchingElem, matchingFace)
implicit none implicit none
!*** output variables
integer(pInt), intent(out) :: matchingElem, & ! matching CP element ID integer(pInt), intent(out) :: matchingElem, & ! matching CP element ID
matchingFace ! matching face ID matchingFace ! matching face ID
!*** input variables
integer(pInt), intent(in) :: face, & ! face ID integer(pInt), intent(in) :: face, & ! face ID
elem ! CP elem ID elem ! CP elem ID
!*** local variables
integer(pInt), dimension(FE_NmatchingNodesPerFace(face,FE_geomtype(mesh_element(2,elem)))) :: & integer(pInt), dimension(FE_NmatchingNodesPerFace(face,FE_geomtype(mesh_element(2,elem)))) :: &
myFaceNodes ! global node ids on my face myFaceNodes ! global node ids on my face
integer(pInt) :: myType, & integer(pInt) :: myType, &

10
code/numerics.f90 → src/numerics.f90
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@ -251,10 +251,8 @@ subroutine numerics_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! try to open the config file ! try to open the config file
fileExists: if(IO_open_file_stat(FILEUNIT,numerics_configFile)) then fileExists: if(IO_open_file_stat(FILEUNIT,numerics_configFile)) then
mainProcess2: if (worldrank == 0) then write(6,'(a,/)') ' using values from config file'
write(6,'(a,/)') ' using values from config file' flush(6)
flush(6)
endif mainProcess2
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! read variables from config file and overwrite default parameters if keyword is present ! read variables from config file and overwrite default parameters if keyword is present
@ -694,9 +692,9 @@ subroutine numerics_init
.not. memory_efficient) call IO_error(error_ID = 847_pInt) .not. memory_efficient) call IO_error(error_ID = 847_pInt)
if (err_stress_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_stress_tolRel') if (err_stress_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_stress_tolRel')
if (err_stress_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_stress_tolAbs') if (err_stress_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_stress_tolAbs')
if (err_div_tolRel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_div_tolRel') if (err_div_tolRel < 0.0_pReal) call IO_error(301_pInt,ext_msg='err_div_tolRel')
if (err_div_tolAbs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_div_tolAbs') if (err_div_tolAbs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_div_tolAbs')
if (err_curl_tolRel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_curl_tolRel') if (err_curl_tolRel < 0.0_pReal) call IO_error(301_pInt,ext_msg='err_curl_tolRel')
if (err_curl_tolAbs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_curl_tolAbs') if (err_curl_tolAbs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_curl_tolAbs')
if (polarAlpha <= 0.0_pReal .or. & if (polarAlpha <= 0.0_pReal .or. &
polarAlpha > 2.0_pReal) call IO_error(301_pInt,ext_msg='polarAlpha') polarAlpha > 2.0_pReal) call IO_error(301_pInt,ext_msg='polarAlpha')

0
code/plastic_disloUCLA.f90 → src/plastic_disloUCLA.f90
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0
code/plastic_dislotwin.f90 → src/plastic_dislotwin.f90
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0
code/plastic_isotropic.f90 → src/plastic_isotropic.f90
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0
code/plastic_none.f90 → src/plastic_none.f90
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0
code/plastic_nonlocal.f90 → src/plastic_nonlocal.f90
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0
code/plastic_phenoplus.f90 → src/plastic_phenoplus.f90
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0
code/plastic_phenopowerlaw.f90 → src/plastic_phenopowerlaw.f90
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0
code/plastic_titanmod.f90 → src/plastic_titanmod.f90
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0
code/porosity_none.f90 → src/porosity_none.f90
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0
code/porosity_phasefield.f90 → src/porosity_phasefield.f90
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0
code/prec.f90 → src/prec.f90
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0
code/source_damage_anisoBrittle.f90 → src/source_damage_anisoBrittle.f90
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0
code/source_damage_anisoDuctile.f90 → src/source_damage_anisoDuctile.f90
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0
code/source_damage_isoBrittle.f90 → src/source_damage_isoBrittle.f90
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0
code/source_damage_isoDuctile.f90 → src/source_damage_isoDuctile.f90
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0
code/source_thermal_dissipation.f90 → src/source_thermal_dissipation.f90
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0
code/source_thermal_externalheat.f90 → src/source_thermal_externalheat.f90
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0
code/source_vacancy_irradiation.f90 → src/source_vacancy_irradiation.f90
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0
code/source_vacancy_phenoplasticity.f90 → src/source_vacancy_phenoplasticity.f90
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0
code/source_vacancy_thermalfluc.f90 → src/source_vacancy_thermalfluc.f90
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0
code/spectral_damage.f90 → src/spectral_damage.f90
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2
code/spectral_interface.f90 → src/spectral_interface.f90
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@ -57,7 +57,9 @@ subroutine DAMASK_interface_init()
tag tag
integer :: & integer :: &
i, & i, &
#ifdef _OPENMP
threadLevel, & threadLevel, &
#endif
worldrank = 0, & worldrank = 0, &
worldsize = 0 worldsize = 0
integer, allocatable, dimension(:) :: & integer, allocatable, dimension(:) :: &

0
code/spectral_mech_AL.f90 → src/spectral_mech_AL.f90
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0
code/spectral_mech_Basic.f90 → src/spectral_mech_Basic.f90
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0
code/spectral_mech_Polarisation.f90 → src/spectral_mech_Polarisation.f90
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0
code/spectral_thermal.f90 → src/spectral_thermal.f90
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