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DAMASK_EICMD
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Merge branch 'development' into PRIVATEasSubmodule

This commit is contained in:
Martin Diehl 2017-05-02 07:48:47 +02:00
parent 2c28d059b5 db5a9495e4
commit db25cff241
91 changed files with 1109 additions and 1159 deletions
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2
.gitignore vendored
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@ -6,3 +6,5 @@
*.bak
*~
bin
PRIVATE
build

23
.gitlab-ci.yml
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@ -14,14 +14,13 @@ stages:
- compileAbaqus2016
- compileAbaqus2017
- example
- updateMaster
- createDocumentation
- updateMaster
- clean
###################################################################################################
before_script:
- source $DAMASKROOT/DAMASK_env.sh
- module purge
- cd $DAMASKROOT/PRIVATE/testing
###################################################################################################
@ -54,10 +53,11 @@ variables:
MPICH_Intel: "$MPICH3_2Intel17_0"
# ++++++++++++ PETSc +++++++++++++++++++++++++++++++++++++++++++++++++
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_2GNU5_3: "Libraries/PETSc/3.7.5/GNU-5.3-MPICH-3.2"
# ------------ 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"
# ++++++++++++ FEM +++++++++++++++++++++++++++++++++++++++++++++++++++
Abaqus2016: "FEM/Abaqus/2016"
@ -88,7 +88,7 @@ checkout:
- git checkout $CI_COMMIT_SHA
- git submodule update --init
- source DAMASK_env.sh
- make install
- make processing
except:
- master
- release
@ -184,7 +184,7 @@ Compile_Intel:
stage: compileSpectralIntel
script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel
- SpectralAll_compileIfort/test.py
- SpectralAll_compile/test.py
except:
- master
- release
@ -194,7 +194,7 @@ Compile_GNU:
stage: compileSpectralGNU
script:
- module load $GNUCompiler $MPICH_GNU $PETSc_MPICH_GNU
- SpectralAll_compileGfortran/test.py
- SpectralAll_compile/test.py
except:
- master
- release
@ -202,9 +202,12 @@ Compile_GNU:
###################################################################################################
Compile_Intel_Prepare:
stage: prepareSpectral
script:
before_script:
- 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
@ -432,11 +435,11 @@ mergeIntoMaster:
- git commit VERSION -m "[skip ci] updated version information after successful test of $TESTEDREV"
- export UPDATEDREV=$(git describe) # tested state + 1 commit
- git checkout master
- git merge $UPDATEDREV -s ours # conflicts occur only for inconsistent state
- git merge $UPDATEDREV -s recursive -X ours # conflicts occur only for inconsistent state
- git push origin master # master is now tested version and has updated VERSION file
- git checkout development
- git pull
- git merge master -s ours -m "[skip ci] Merge branch 'master' into development" # only possible conflict is in VERSION file
- 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

483
CMakeLists.txt Normal file
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@ -0,0 +1,483 @@
########################################################################################
# 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${PETSC_MPICC}\n" )
# set compiler commands to match PETSc (needs to be done before defining the project)
# https://cmake.org/Wiki/CMake_FAQ#How_do_I_use_a_different_compiler.3F
set (CMAKE_Fortran_COMPILER "${PETSC_MPIFC}")
set (CMAKE_C_COMPILER "${PETSC_MPICC}")
#---------------------------------------------------------------------------------------
# Now start to care about DAMASK
# DAMASK solver defines project to build
if ("${DAMASK_SOLVER}" STREQUAL "SPECTRAL")
project (DAMASK_spectral Fortran C)
add_definitions (-DSpectral)
message ("Building Spectral Solver\n")
elseif ("${DAMASK_SOLVER}" STREQUAL "FEM")
project (DAMASK_FEM Fortran C)
add_definitions (-DFEM)
message ("Building FEM Solver\n")
endif ()
# set linker commands (needs to be done after defining the project)
set (CMAKE_LINKER "${PETSC_LINKER}")
if ("${CMAKE_BUILD_TYPE}" STREQUAL "")
set (CMAKE_BUILD_TYPE "RELEASE")
endif ()
# Predefined sets for OPTIMIZATION/OPENMP based on BUILD_TYPE
if ("${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 ()

32
Makefile Executable file → Normal file
View File

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

2
README
View File

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

2
VERSION
View File

@ -1 +1 @@
v2.0.1-414-g81d0752
v2.0.1-649-gf21a4f0

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)"

32
installation/mods_MarcMentat/apply_DAMASK_modifications.sh
View File

@ -56,7 +56,7 @@ echo "Editor: $EDITOR"
# tools
echo ''
echo 'copying Marc tools...'
echo 'adapting Marc tools...'
theDIR=$INSTALLDIR/marc$VERSION/tools
for filename in 'comp_damask' \
'comp_damask_l' \
@ -79,7 +79,7 @@ done
# Mentat scripts
echo ''
echo 'copying Mentat scripts...'
echo 'adapting Mentat scripts...'
theDIR=$INSTALLDIR/mentat$VERSION/bin
for filename in 'edit_window' \
'submit4' \
@ -103,7 +103,7 @@ done
# Mentat scripts
echo ''
echo 'copying Mentat menus...'
echo 'adapting Mentat menus...'
theDIR=$INSTALLDIR/mentat$VERSION/menus
for filename in 'job_run.ms'; do
cp $SCRIPTLOCATION/$VERSION/Mentat_menus/$filename $theDIR
@ -114,16 +114,20 @@ done
# compile menus
echo ''
echo 'compiling menus...'
$INSTALLDIR/mentat$VERSION/bin/mentat -compile $INSTALLDIR/mentat$VERSION/menus/linux64/main.msb
echo 'compiling Mentat menu binaries...'
$(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
echo ''
echo 'setting file access rights...'
chmod 755 $INSTALLDIR/marc$VERSION/tools/run_damask*
chmod 755 $INSTALLDIR/marc$VERSION/tools/comp_damask*
chmod 755 $INSTALLDIR/mentat$VERSION/bin/submit{4..9}
chmod 755 $INSTALLDIR/mentat$VERSION/bin/kill{4..9}
for filename in marc$VERSION/tools/run_damask* \
marc$VERSION/tools/comp_damask* \
mentat$VERSION/bin/submit{4..9} \
mentat$VERSION/bin/kill{4..9} \
chmod 755 $INSTALLDIR/${filename}
done
#creating symlinks for run_damask_scripts in /usr/local/bin
@ -154,5 +158,15 @@ if [ -d "$BIN_DIR" ]; then
esac
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 '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
import damask
import subprocess,re
class Abaqus(Solver):
@ -20,8 +21,6 @@ class Abaqus(Solver):
raise Exception('unknown Abaqus solver %'%solver)
def return_run_command(self,model):
import subprocess
import re
env=damask.Environment()
shortVersion = re.sub('[\.,-]', '',self.version)
try:
@ -33,4 +32,4 @@ class Abaqus(Solver):
detectedVersion = process.stdout.readlines()[1].split()[1]
if self.version != detectedVersion:
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',''],
'2014.2':['linux64',''],
'2014' :['linux64',''],
'2013.1':['linux64',''],
'2013': ['linux64',''],
'2012': ['linux64',''],
}
@ -86,13 +83,13 @@ class Marc(Solver):
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 os.path.isfile(os.path.join(damaskEnv.relPath('code/'),'DAMASK_marc%s.f90'%release)):
user = os.path.join(damaskEnv.relPath('code/'),'DAMASK_marc%s'%release)
if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s.f90'%release)):
user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s'%release)
else:
if os.path.isfile(os.path.join(damaskEnv.relPath('code/'),'DAMASK_marc%s.marc'%release)):
user = os.path.join(damaskEnv.relPath('code/'),'DAMASK_marc%s'%release)
if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s.marc'%release)):
user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s'%release)
# Define options [see Marc Installation and Operation Guide, pp 23]
script = 'run_damask%s'%({False:'',True:'_'}[optimization!='' or openMP])

7
lib/damask/test/test.py
View File

@ -74,6 +74,10 @@ class Test():
)
def variantName(self,variant):
"""Generate name of (numerical) variant."""
return str(variant)
def execute(self):
"""Run all variants and report first failure."""
if not self.options.keep:
@ -81,7 +85,8 @@ class Test():
self.clean()
self.prepareAll()
for variant,name in enumerate(self.variants):
for variant,object in enumerate(self.variants):
name = self.variantName(variant)
if self.options.show:
logging.critical('{}: {}'.format(variant+1,name))
elif self.options.select is not None \

25
lib/damask/util.py
View File

@ -52,7 +52,7 @@ def croak(what, newline = True):
def report(who = None,
what = None):
"""Reports script and file name"""
croak( (emph(who)+': ' if who else '') + (what if what else '') )
croak( (emph(who)+': ' if who is not None else '') + (what if what is not None else '') )
# -----------------------------
@ -100,29 +100,6 @@ def execute(cmd,
if process.returncode != 0: raise RuntimeError('{} failed with returncode {}'.format(cmd,process.returncode))
return out,error
# -----------------------------
# Matlab like trigonometric functions that take and return angles in degrees.
# -----------------------------
for f in ['cos', 'sin', 'tan']:
exec('def %sd(deg): return (np.%s(np.deg2rad(deg)))'%(f,f))
exec('def a%sd(val): return (np.rad2deg(np.arc%s(val)))'%(f,f))
# -----------------------------
def gridLocation(idx,res):
return ( idx % res[0], \
( idx // res[0]) % res[1], \
( idx // res[0] // res[1]) % res[2] )
# -----------------------------
def gridIndex(location,res):
return ( location[0] % res[0] + \
( location[1] % res[1]) * res[0] + \
( location[2] % res[2]) * res[1] * res[0] )
# -----------------------------
class extendableOption(Option):
"""

268
processing/pre/mentat_pbcOnBoxMesh.py Executable file → Normal file
View File

@ -1,67 +1,101 @@
#!/usr/bin/env python2.7
# -*- coding: UTF-8 no BOM -*-
import sys,os
import sys,os,re,time,tempfile
import numpy as np
from optparse import OptionParser
import damask
sys.path.append(damask.solver.Marc().libraryPath())
scriptName = os.path.splitext(os.path.basename(__file__))[0]
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([])
active=[True,True,True] # directions on which to add PBC
def outMentat(cmd,locals):
if cmd[0:3] == '(!)':
exec(cmd[3:])
elif cmd[0:3] == '(?)':
cmd = eval(cmd[3:])
py_mentat.py_send(cmd)
else:
py_mentat.py_send(cmd)
return
# grab numbers
nums = re.split(r'\s+', line.strip())
#-------------------------------------------------------------------------------------------------
def outFile(cmd,locals,dest):
if cmd[0:3] == '(!)':
exec(cmd[3:])
elif cmd[0:3] == '(?)':
cmd = eval(cmd[3:])
dest.write(cmd+'\n')
else:
dest.write(cmd+'\n')
return
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)
#-------------------------------------------------------------------------------------------------
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)
return formatted
def asMFD(mfd_data):
result = ''
for section in mfd_data:
if section['uid'] > 0:
result += '=beg={0:5d} ({1})\n'.format(section['uid'], section['label'])
for el in section['els']:
if type(el) == str:
result += el
elif type(el) == list:
for num in el:
if type(num) == int:
result += '{:20d}'.format(num)
elif type(num) == float:
result += '{:20.12e}'.format(num)
else:
damask.util.croak('WARNING: encountered unknown type: ' + str(type(el)))
result += '\n'
else:
outFile(str(cmd),locals,dest)
return
damask.util.croak('WARNING: encountered unknown type: ' + str(type(el)))
if section['uid'] > 0:
result += '=end=\n'
return result.strip()
def servoLink():
cmds = []
def add_servoLinks(mfd_data,active=[True,True,True]): # directions on which to add PBC
base = ['x','y','z']
box = {'min': np.zeros(3,dtype='d'),
'max': 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')
for node in range(Nnodes):
NodeCoords[node,0] = py_mentat.py_get_float("node_x(%i)"%(node+1))
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))
mfd_dict = {}
for i in range(len(mfd_data)):
mfd_dict[mfd_data[i]['label']] = i
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['max'] = NodeCoords.max(axis=0)
box['delta'] = box['max']-box['min']
@ -108,9 +142,12 @@ def servoLink():
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)]})
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
links = {'uid': 1705, 'label': 'links', 'els': [[7,0],[9,0]]}
linkID = 0
for node in linkNodes: # loop over all linked nodes
linkCoord = [node['coord']] # start list of control node coords with my coords
for dir in range(3): # check for each direction
@ -121,77 +158,104 @@ def servoLink():
nLinks = len(linkCoord)
for dof in [1,2,3]:
cmds.append([
"*new_link *link_class servo",
"*link_class servo *tied_node %i"%node['id'],
"*link_class servo *tied_dof %i"%dof,
"*servo_nterms %i"%(1+nLinks),
])
for i in range(nLinks):
cmds.append([
"*link_class servo *servo_ret_node %i %i"\
%(i+1,baseNode["%.8e"%linkCoord[i][0]]["%.8e"%linkCoord[i][1]]["%.8e"%linkCoord[i][2]]),
"*link_class servo *servo_ret_dof %i %i"%(i+1,dof),
"*link_class servo *servo_ret_coef %i 1"%(i+1),
])
cmds.append([
"*link_class servo *servo_ret_node %i %i"%(1+nLinks,baseCorner),
"*link_class servo *servo_ret_dof %i %i"%(1+nLinks,dof),
"*link_class servo *servo_ret_coef %i -%i"%(1+nLinks,nLinks-1),
])
return cmds
tied_node = node['id']
nterms = 1 + nLinks
linkID += 1
# Link header
links['els'].append('link{0}\n'.format(linkID))
links['els'].append([linkID, 1])
links['els'].append([0])
links['els'].append([0])
links['els'].append([0, 0, 0, tied_node])
# these need to be put in groups of four
link_payload = [dof, 0, nterms]
# Individual node contributions (node, dof, coef.)
for i in range(nterms):
if i == nLinks:
link_payload.append(baseCorner)
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
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage = '%prog [options]', description = """
Set up servo linking to achieve periodic boundary conditions for a regular hexahedral mesh presently opened in MSC.Mentat
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.
Use *py_connection to operate on model presently opened in MSC.Mentat.
""", version = scriptID)
parser.add_option("-p", "--port", type="int", dest="port", metavar='int',
help="Mentat connection port [%default]")
parser.add_option("-v", "--verbose", action="store_true", dest="verbose",
help="write Mentat command stream also to stdout [%default]")
parser.set_defaults(port = 40007,
verbose = False)
parser.add_option('-p', '--port',
type = int, metavar = 'int', default = None,
help = 'Mentat connection port')
parser.add_option('-x',
action = 'store_false', default = True,
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()
try:
import py_mentat
except:
damask.util.croak('error: no valid Mentat release found')
sys.exit(-1)
remote = options.port is not None
outputLocals = {}
if remote and filenames != []:
parser.error('file can not be specified when port is given.')
if filenames == []: filenames = [None]
damask.util.report(scriptName,'waiting to connect...')
if remote:
try: import py_mentat
except:
damask.util.croak('no valid Mentat release found.')
sys.exit(-1)
try:
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
output(['*draw_manual'],outputLocals,'Mentat')
except:
damask.util.croak('Could not connect. Set Tools/Python/"Run as Separate Process" & "Initiate"...')
sys.exit()
damask.util.report(scriptName, 'waiting to connect...')
filenames = [os.path.join(tempfile._get_default_tempdir(), next(tempfile._get_candidate_names()) + '.mfd')]
try:
py_mentat.py_connect('',options.port)
py_mentat.py_send('*set_save_formatted on')
py_mentat.py_send('*save_as_model "{}" yes'.format(filenames[0]))
py_mentat.py_get_int("nnodes()") # hopefully blocks until file is written
except:
damask.util.croak('failed. try setting Tools/Python/"Run as Separate Process" & "Initiate".')
sys.exit()
damask.util.croak( 'connected...')
damask.util.croak('connected...')
for name in filenames:
while remote and not os.path.exists(name): time.sleep(0.5) # wait for Mentat to write MFD file
with open( name,'r') if name is not None else sys.stdin as fileIn:
damask.util.report(scriptName, name)
mfd = parseMFD(fileIn)
output(['*remove_all_servos',
'*sweep_all',
'*renumber_nodes',
'*set_links off',
],outputLocals,'Mentat') # script depends on consecutive numbering of nodes
add_servoLinks(mfd,[options.x,options.y,options.z])
with open( name,'w') if name is not None else sys.stdout as fileOut:
fileOut.write(asMFD(mfd))
cmds = servoLink()
output(cmds,outputLocals,'Mentat')
output(['*draw_automatic',
],outputLocals,'Mentat') # script depends on consecutive numbering of nodes
py_mentat.py_disconnect()
if options.verbose:
output(cmds,outputLocals,sys.stdout)
if remote:
try: py_mentat.py_send('*open_model "{}"'.format(filenames[0]))
except: damask.util.croak('lost connection on sending open command for "{}".'.format(filenames[0]))

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

@ -1,3 +1,5 @@
DAMASK_marc*.f90
Makefile
cmake_install.cmake
quit__genmod.f90
*.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, &
temperature, &
thermalMapping, &
thermal_type, &
THERMAL_conduction_ID, &
phase_Nsources, &
material_homog, &
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 (.not. parallelExecution) then
temperature(material_homog(ip,elCP))%p(thermalMapping(material_homog(ip,elCP))%p(ip,elCP)) = &
temperature_inp
chosenThermal1: select case (thermal_type(mesh_element(3,elCP)))
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_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
CPFEM_cs(1:6,ip,elCP) = rnd * CPFEM_odd_stress
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)) = &
temperature_inp
chosenThermal2: select case (thermal_type(mesh_element(3,elCP)))
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_F(1:3,1:3,ip,elCP) = ffn1
CPFEM_calc_done = .false.

0
code/CPFEM2.f90 → src/CPFEM2.f90
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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
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0
code/DAMASK_marc.f90 → src/DAMASK_marc.f90
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1
src/DAMASK_marc2011.f90 Symbolic link
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@ -0,0 +1 @@
DAMASK_marc.f90

1
src/DAMASK_marc2012.f90 Symbolic link
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@ -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
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@ -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
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@ -0,0 +1 @@
DAMASK_marc.f90

0
code/DAMASK_spectral.f90 → src/DAMASK_spectral.f90
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0
code/FEsolving.f90 → src/FEsolving.f90
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33
code/IO.f90 → src/IO.f90
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@ -14,7 +14,10 @@ module IO
private
character(len=5), parameter, public :: &
IO_EOF = '#EOF#' !< end of file string
character(len=168), parameter, private :: &
IO_divider = '───────────────────'//&
'───────────────────'//&
'──────────────────'
public :: &
IO_init, &
IO_read, &
@ -1669,32 +1672,34 @@ subroutine IO_error(error_ID,el,ip,g,ext_msg)
end select
!$OMP CRITICAL (write2out)
write(0,'(/,a)') ' +--------------------------------------------------------+'
write(0,'(a)') ' + error +'
write(0,'(a,i3,a)') ' + ',error_ID,' +'
write(0,'(a)') ' + +'
write(formatString,'(a,i6.6,a,i6.6,a)') '(1x,a2,a',max(1,len(trim(msg))),',',&
write(0,'(/,a)') ' ┌'//IO_divider//'┐'
write(0,'(a)') ' │ error │'
write(0,'(a)') ' ├'//IO_divider//'┤'
write(0,'(a,i3,a)') ' │ ',error_ID,' │'
write(0,'(a)') ' │ │'
write(formatString,'(a,i6.6,a,i6.6,a)') '(1x,a4,a',max(1,len(trim(msg))),',',&
max(1,60-len(trim(msg))-5),'x,a)'
write(0,formatString) '+ ', trim(msg),'+'
write(0,formatString) '│ ',trim(msg),'│'
if (present(ext_msg)) then
write(formatString,'(a,i6.6,a,i6.6,a)') '(1x,a2,a',max(1,len(trim(ext_msg))),',',&
write(formatString,'(a,i6.6,a,i6.6,a)') '(1x,a4,a',max(1,len(trim(ext_msg))),',',&
max(1,60-len(trim(ext_msg))-5),'x,a)'
write(0,formatString) '+ ', trim(ext_msg),'+'
write(0,formatString) '│ ',trim(ext_msg),'│'
endif
if (present(el)) then
if (present(ip)) then
if (present(g)) then
write(0,'(a13,1x,i9,1x,a2,1x,i2,1x,a5,1x,i4,18x,a1)') ' + at element',el,'IP',ip,'grain',g,'+'
write(0,'(a13,1x,i9,1x,a2,1x,i2,1x,a5,1x,i4,18x,a1)') ' │ at element',el,'IP',ip,'grain',g,'│'
else
write(0,'(a13,1x,i9,1x,a2,1x,i2,29x,a1)') ' + at element',el,'IP',ip,'+'
write(0,'(a13,1x,i9,1x,a2,1x,i2,29x,a1)') ' │ at element',el,'IP',ip,'│'
endif
else
write(0,'(a13,1x,i9,35x,a1)') ' + at element',el,'+'
write(0,'(a13,1x,i9,35x,a1)') ' │ at element',el,'│'
endif
elseif (present(ip)) then ! now having the meaning of "instance"
write(0,'(a15,1x,i9,33x,a1)') ' + for instance',ip,'+'
write(0,'(a14,1x,i9,34x,a1)') ' │ at instance',ip,'│'
endif
write(0,'(a)') ' +--------------------------------------------------------+'
write(0,'(a)') ' │ │'
write(0,'(a)') ' └'//IO_divider//'┘'
flush(0)
call quit(9000_pInt+error_ID)
!$OMP END CRITICAL (write2out)

0
code/commercialFEM_fileList.f90 → src/commercialFEM_fileList.f90
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0
code/compilation_info.f90 → src/compilation_info.f90
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0
code/constitutive.f90 → src/constitutive.f90
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6
code/crystallite.f90 → src/crystallite.f90
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@ -1428,7 +1428,6 @@ subroutine crystallite_integrateStateRK4()
!$OMP DO
do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains
if (crystallite_todo(g,i,e)) &
!***dirty way to pass orientation information
call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(1:3,1:3,g,i,e), &
crystallite_Fp(1:3,1:3,g,i,e), &
@ -1754,7 +1753,6 @@ subroutine crystallite_integrateStateRKCK45()
!$OMP DO
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)) &
!***dirty way to pass orientations to constitutive_microstructure
call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(1:3,1:3,g,i,e), &
crystallite_Fp(1:3,1:3,g,i,e), &
@ -1974,7 +1972,6 @@ subroutine crystallite_integrateStateRKCK45()
!$OMP DO
do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains
if (crystallite_todo(g,i,e)) &
!***dirty way to pass orientations to constitutive_microstructure
call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(1:3,1:3,g,i,e), &
crystallite_Fp(1:3,1:3,g,i,e), &
@ -2209,7 +2206,6 @@ subroutine crystallite_integrateStateAdaptiveEuler()
!$OMP DO
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)) &
!***dirty way to pass orientations to constitutive_microstructure
call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(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)
!$OMP DO
do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains
if (crystallite_todo(g,i,e) .and. .not. crystallite_converged(g,i,e)) &
!***dirty way to pass orientations to constitutive_microstructure
call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(1:3,1:3,g,i,e), &
crystallite_Fp(1:3,1:3,g,i,e), &
@ -2798,7 +2793,6 @@ subroutine crystallite_integrateStateFPI()
!$OMP DO PRIVATE(p,c)
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)) &
!***dirty way to pass orientations to constitutive_micrsotructure
call constitutive_microstructure(crystallite_orientation, &
crystallite_Fe(1:3,1:3,g,i,e), &
crystallite_Fp(1:3,1:3,g,i,e), &

0
code/damage_local.f90 → src/damage_local.f90
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0
code/damage_none.f90 → src/damage_none.f90
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0
code/damage_nonlocal.f90 → src/damage_nonlocal.f90
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0
code/debug.f90 → src/debug.f90
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0
code/homogenization.f90 → src/homogenization.f90
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0
code/homogenization_RGC.f90 → src/homogenization_RGC.f90
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0
code/homogenization_isostrain.f90 → src/homogenization_isostrain.f90
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0
code/homogenization_none.f90 → src/homogenization_none.f90
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0
code/hydrogenflux_cahnhilliard.f90 → src/hydrogenflux_cahnhilliard.f90
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0
code/hydrogenflux_isoconc.f90 → src/hydrogenflux_isoconc.f90
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0
code/kinematics_cleavage_opening.f90 → src/kinematics_cleavage_opening.f90
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0
code/kinematics_hydrogen_strain.f90 → src/kinematics_hydrogen_strain.f90
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0
code/kinematics_slipplane_opening.f90 → src/kinematics_slipplane_opening.f90
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0
code/kinematics_thermal_expansion.f90 → src/kinematics_thermal_expansion.f90
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0
code/kinematics_vacancy_strain.f90 → src/kinematics_vacancy_strain.f90
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24
code/lattice.f90 → src/lattice.f90
View File

@ -556,7 +556,7 @@ module lattice
!--------------------------------------------------------------------------------------------------
! hexagonal
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 :: &
lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex
@ -577,26 +577,26 @@ module lattice
real(pReal), dimension(4+4,LATTICE_hex_Nslip), parameter, private :: &
LATTICE_hex_systemSlip = reshape(real([&
! 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, &
-1, 2, -1, 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, &
-1, 2, -1, 0, -1, 0, 1, 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, &
-1, 0, 1, 0, -1, 2, -1, 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, &
-1, 2, -1, 0, -1, 0, 1, 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, &
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, &
1, -2, 1, 3, -1, 1, 0, 1, &
-1, -1, 2, 3, 1, 0, -1, 1, &
@ -609,7 +609,7 @@ module lattice
2, -1, -1, 3, -1, 0, 1, 1, &
1, -2, 1, 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
-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, &
@ -1075,14 +1075,14 @@ module lattice
real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_C66, lattice_trans_C66
real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: &
real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: &
lattice_C3333, lattice_trans_C3333
real(pReal), dimension(:), allocatable, public, protected :: &
real(pReal), dimension(:), allocatable, public, protected :: &
lattice_mu, &
lattice_nu, &
lattice_trans_mu, &
lattice_trans_nu
real(pReal), dimension(:,:,:), allocatable, public, protected :: &
real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_thermalConductivity33, &
lattice_thermalExpansion33, &
lattice_damageDiffusion33, &
@ -1091,7 +1091,7 @@ module lattice
lattice_porosityDiffusion33, &
lattice_hydrogenfluxDiffusion33, &
lattice_hydrogenfluxMobility33
real(pReal), dimension(:), allocatable, public, protected :: &
real(pReal), dimension(:), allocatable, public, protected :: &
lattice_damageMobility, &
lattice_porosityMobility, &
lattice_massDensity, &
@ -1266,8 +1266,6 @@ subroutine lattice_init
debug_level, &
debug_lattice, &
debug_levelBasic
use numerics, only: &
worldrank
implicit none
integer(pInt), parameter :: FILEUNIT = 200_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
!--------------------------------------------------------------------------------------------------
subroutine material_parseMicrostructure(fileUnit,myPart)
use prec, only: &
dNeq
use IO
use mesh, only: &
mesh_element, &
@ -738,7 +740,6 @@ subroutine material_parseMicrostructure(fileUnit,myPart)
character(len=*), intent(in) :: myPart
integer(pInt), intent(in) :: fileUnit
integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: Nsections, section, constituent, e, i
character(len=65536) :: &
@ -818,9 +819,10 @@ subroutine material_parseMicrostructure(fileUnit,myPart)
!sanity check
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))
enddo
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
real(pReal), dimension(:), intent(in) :: A,B
real(pReal), dimension(size(A,1),size(B,1)) :: math_tensorproduct
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)

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
real(pReal), dimension(3) :: myCoords
if (.not. allocated(mesh_ipCoordinates)) then
allocate(mesh_ipCoordinates(3,mesh_maxNips,mesh_NcpElems))
mesh_ipCoordinates = 0.0_pReal
endif
if (.not. allocated(mesh_ipCoordinates)) &
allocate(mesh_ipCoordinates(3,mesh_maxNips,mesh_NcpElems),source=0.0_pReal)
!$OMP PARALLEL DO PRIVATE(t,g,c,myCoords)
do e = 1_pInt,mesh_NcpElems ! loop over cpElems
t = mesh_element(2_pInt,e) ! get element type
g = FE_geomtype(t) ! get geometry type
c = FE_celltype(g) ! get cell type
do i = 1_pInt,FE_Nips(g) ! loop over ips=cells in this element
myCoords = 0.0_pReal
do n = 1_pInt,FE_NcellnodesPerCell(c) ! loop over cell nodes in this cell
myCoords = myCoords + mesh_cellnode(1:3,mesh_cell(n,i,e))
enddo
mesh_ipCoordinates(1:3,i,e) = myCoords / FE_NcellnodesPerCell(c)
do e = 1_pInt,mesh_NcpElems ! loop over cpElems
t = mesh_element(2_pInt,e) ! get element type
g = FE_geomtype(t) ! get geometry type
c = FE_celltype(g) ! get cell type
do i = 1_pInt,FE_Nips(g) ! loop over ips=cells in this element
myCoords = 0.0_pReal
do n = 1_pInt,FE_NcellnodesPerCell(c) ! loop over cell nodes in this cell
myCoords = myCoords + mesh_cellnode(1:3,mesh_cell(n,i,e))
enddo
mesh_ipCoordinates(1:3,i,e) = myCoords / real(FE_NcellnodesPerCell(c),pReal)
enddo
enddo
!$OMP END PARALLEL DO
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
integer(pInt) :: t,g,c,n
t = mesh_element(2_pInt,el) ! get element type
g = FE_geomtype(t) ! get geometry 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
mesh_cellCenterCoordinates = mesh_cellCenterCoordinates + mesh_cellnode(1:3,mesh_cell(n,ip,el))
enddo
mesh_cellCenterCoordinates = mesh_cellCenterCoordinates / FE_NcellnodesPerCell(c)
mesh_cellCenterCoordinates = mesh_cellCenterCoordinates / real(FE_NcellnodesPerCell(c),pReal)
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)
lookup = me-diag+shift*iRes
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) - &
math_mul33x3(Favg, shift*gDim)
centres(1:3,lookup(1)+1_pInt,lookup(2)+1_pInt,lookup(3)+1_pInt) &
- math_mul33x3(Favg, real(shift,pReal)*gDim)
endif
enddo; enddo; enddo
@ -3352,15 +3349,10 @@ end function FE_mapElemtype
subroutine mesh_faceMatch(elem, face ,matchingElem, matchingFace)
implicit none
!*** output variables
integer(pInt), intent(out) :: matchingElem, & ! matching CP element ID
matchingFace ! matching face ID
!*** input variables
integer(pInt), intent(in) :: face, & ! face ID
elem ! CP elem ID
!*** local variables
integer(pInt), dimension(FE_NmatchingNodesPerFace(face,FE_geomtype(mesh_element(2,elem)))) :: &
myFaceNodes ! global node ids on my face
integer(pInt) :: myType, &

6
code/numerics.f90 → src/numerics.f90
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@ -251,10 +251,8 @@ subroutine numerics_init
!--------------------------------------------------------------------------------------------------
! try to open the config file
fileExists: if(IO_open_file_stat(FILEUNIT,numerics_configFile)) then
mainProcess2: if (worldrank == 0) then
write(6,'(a,/)') ' using values from config file'
flush(6)
endif mainProcess2
write(6,'(a,/)') ' using values from config file'
flush(6)
!--------------------------------------------------------------------------------------------------
! read variables from config file and overwrite default parameters if keyword is present

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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25
code/plastic_isotropic.f90 → src/plastic_isotropic.f90
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@ -186,7 +186,6 @@ subroutine plastic_isotropic_init(fileUnit)
instance = phase_plasticityInstance(phase) ! which instance of my plasticity is present phase
chunkPos = IO_stringPos(line)
tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key
extmsg = trim(tag)//' ('//PLASTICITY_ISOTROPIC_label//')' ! prepare error message identifier
select case(tag)
case ('(output)')
@ -200,7 +199,6 @@ subroutine plastic_isotropic_init(fileUnit)
plastic_isotropic_Noutput(instance) = plastic_isotropic_Noutput(instance) + 1_pInt
param(instance)%outputID (plastic_isotropic_Noutput(instance)) = strainrate_ID
plastic_isotropic_output(plastic_isotropic_Noutput(instance),instance) = outputtag
end select
case ('/dilatation/')
@ -208,15 +206,12 @@ subroutine plastic_isotropic_init(fileUnit)
case ('tau0')
param(instance)%tau0 = IO_floatValue(line,chunkPos,2_pInt)
if (param(instance)%tau0 < 0.0_pReal) call IO_error(211_pInt,ext_msg=extmsg)
case ('gdot0')
param(instance)%gdot0 = IO_floatValue(line,chunkPos,2_pInt)
if (param(instance)%gdot0 <= 0.0_pReal) call IO_error(211_pInt,ext_msg=extmsg)
case ('n')
param(instance)%n = IO_floatValue(line,chunkPos,2_pInt)
if (param(instance)%n <= 0.0_pReal) call IO_error(211_pInt,ext_msg=extmsg)
case ('h0')
param(instance)%h0 = IO_floatValue(line,chunkPos,2_pInt)
@ -226,7 +221,6 @@ subroutine plastic_isotropic_init(fileUnit)
case ('tausat')
param(instance)%tausat = IO_floatValue(line,chunkPos,2_pInt)
if (param(instance)%tausat <= 0.0_pReal) call IO_error(211_pInt,ext_msg=extmsg)
case ('tausat_sinhfita')
param(instance)%tausat_SinhFitA = IO_floatValue(line,chunkPos,2_pInt)
@ -242,15 +236,12 @@ subroutine plastic_isotropic_init(fileUnit)
case ('a', 'w0')
param(instance)%a = IO_floatValue(line,chunkPos,2_pInt)
if (param(instance)%a <= 0.0_pReal) call IO_error(211_pInt,ext_msg=extmsg)
case ('taylorfactor')
param(instance)%fTaylor = IO_floatValue(line,chunkPos,2_pInt)
if (param(instance)%fTaylor <= 0.0_pReal) call IO_error(211_pInt,ext_msg=extmsg)
case ('atol_flowstress')
param(instance)%aTolFlowstress = IO_floatValue(line,chunkPos,2_pInt)
if (param(instance)%aTolFlowstress <= 0.0_pReal) call IO_error(211_pInt,ext_msg=extmsg)
case ('atol_shear')
param(instance)%aTolShear = IO_floatValue(line,chunkPos,2_pInt)
@ -270,11 +261,21 @@ subroutine plastic_isotropic_init(fileUnit)
myPhase: if (phase_plasticity(phase) == PLASTICITY_isotropic_ID) then ! isolate instances of own constitutive description
NipcMyPhase = count(material_phase == phase) ! number of own material points (including point components ipc)
instance = phase_plasticityInstance(phase)
extmsg = ''
!--------------------------------------------------------------------------------------------------
! sanity checks
if (param(instance)%aTolShear <= 0.0_pReal) &
param(instance)%aTolShear = 1.0e-6_pReal ! default absolute tolerance 1e-6
if (param(instance)%aTolShear <= 0.0_pReal) param(instance)%aTolShear = 1.0e-6_pReal ! default absolute tolerance 1e-6
if (param(instance)%tau0 < 0.0_pReal) extmsg = trim(extmsg)//' tau0'
if (param(instance)%gdot0 <= 0.0_pReal) extmsg = trim(extmsg)//' gdot0'
if (param(instance)%n <= 0.0_pReal) extmsg = trim(extmsg)//' n'
if (param(instance)%tausat <= 0.0_pReal) extmsg = trim(extmsg)//' tausat'
if (param(instance)%a <= 0.0_pReal) extmsg = trim(extmsg)//' a'
if (param(instance)%fTaylor <= 0.0_pReal) extmsg = trim(extmsg)//' taylorfactor'
if (param(instance)%aTolFlowstress <= 0.0_pReal) extmsg = trim(extmsg)//' atol_flowstress'
if (extmsg /= '') then
extmsg = trim(extmsg)//' ('//PLASTICITY_ISOTROPIC_label//')' ! prepare error message identifier
call IO_error(211_pInt,ip=instance,ext_msg=extmsg)
endif
!--------------------------------------------------------------------------------------------------
! Determine size of postResults array
outputsLoop: do o = 1_pInt,plastic_isotropic_Noutput(instance)

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
integer :: &
i, &
#ifdef _OPENMP
threadLevel, &
#endif
worldrank = 0, &
worldsize = 0
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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0
code/spectral_utilities.f90 → src/spectral_utilities.f90
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0
code/system_routines.f90 → src/system_routines.f90
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0
code/thermal_adiabatic.f90 → src/thermal_adiabatic.f90
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0
code/thermal_conduction.f90 → src/thermal_conduction.f90
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0
code/thermal_isothermal.f90 → src/thermal_isothermal.f90
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0
code/vacancyflux_cahnhilliard.f90 → src/vacancyflux_cahnhilliard.f90
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0
code/vacancyflux_isochempot.f90 → src/vacancyflux_isochempot.f90
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0
code/vacancyflux_isoconc.f90 → src/vacancyflux_isoconc.f90
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