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DAMASK_EICMD
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Merge branch 'development' into orientation_with_averaging

This commit is contained in:
Martin Diehl 2019-05-05 22:12:09 +02:00
parent 1330730717 ced3a13b1c
commit 39cc9e35ae
77 changed files with 7518 additions and 7909 deletions
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3
.gitignore vendored
View File

@ -1,8 +1,5 @@
*.pyc
*.mod
*.o
*.hdf5
*.exe
*.bak
*~
bin

11
.gitlab-ci.yml
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@ -390,13 +390,6 @@ Phenopowerlaw_singleSlip:
- master
- release
TextureComponents:
stage: grid
script: TextureComponents/test.py
except:
- master
- release
###################################################################################################
Marc_compileIfort2018_1:
@ -452,8 +445,6 @@ J2_plasticBehavior:
grid_all_example:
stage: example
script: grid_all_example/test.py
only:
- development
###################################################################################################
SpectralRuntime:
@ -515,7 +506,7 @@ Processing:
- rm abq_addUserOutput.py marc_addUserOutput.py
- $DAMASKROOT/PRIVATE/documenting/scriptHelpToWiki.py --debug *.py
- cd $DAMASKROOT/processing/post
- rm marc_to_vtk.py vtk2ang.py
- rm marc_to_vtk.py vtk2ang.py DAD*.py
- $DAMASKROOT/PRIVATE/documenting/scriptHelpToWiki.py --debug *.py
except:
- master

324
CMakeLists.txt
View File

@ -105,12 +105,13 @@ set (CMAKE_C_COMPILER "${PETSC_MPICC}")
# Now start to care about DAMASK
# DAMASK solver defines project to build
if (DAMASK_SOLVER STREQUAL "GRID")
project (DAMASK_grid Fortran C)
string(TOLOWER ${DAMASK_SOLVER} DAMASK_SOLVER)
if (DAMASK_SOLVER STREQUAL "grid")
project (damask-grid Fortran C)
add_definitions (-DGrid)
message ("Building Grid Solver\n")
elseif (DAMASK_SOLVER STREQUAL "FEM")
project (DAMASK_FEM Fortran C)
elseif (DAMASK_SOLVER STREQUAL "fem" OR DAMASK_SOLVER STREQUAL "mesh")
project (damask-mesh Fortran C)
add_definitions (-DFEM)
message ("Building FEM Solver\n")
else ()
@ -138,14 +139,14 @@ elseif (CMAKE_BUILD_TYPE STREQUAL "PERFORMANCE")
endif ()
# $OPTIMIZATION takes precedence over $BUILD_TYPE defaults
if (OPTIMIZATION STREQUAL "")
if (OPTIMIZATION STREQUAL "" OR NOT DEFINED OPTIMIZATION)
set (OPTIMIZATION "${OPTI}")
else ()
set (OPTIMIZATION "${OPTIMIZATION}")
endif ()
# $OPENMP takes precedence over $BUILD_TYPE defaults
if (OPENMP STREQUAL "")
if (OPENMP STREQUAL "" OR NOT DEFINED OPENMP)
set (OPENMP "${PARALLEL}")
else ()
set(OPENMP "${OPENMP}")
@ -156,22 +157,6 @@ if (CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
set (BUILDCMD_POST "${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} ${PROJECT_SOURCE_DIR}/VERSION
@ -184,286 +169,14 @@ add_definitions (-DDAMASKVERSION="${DAMASK_V}")
add_definitions (-DPETSc)
set (DAMASK_INCLUDE_FLAGS "${DAMASK_INCLUDE_FLAGS} ${PETSC_INCLUDES}")
list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
###################################################################################################
# Intel Compiler
###################################################################################################
if (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
if (OPENMP)
set (OPENMP_FLAGS "-qopenmp -parallel")
endif ()
if (OPTIMIZATION STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0 -no-ip")
elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-ipo -O3 -no-prec-div -fp-model fast=2 -xHost")
# -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost"
endif ()
# -assume std_mod_proc_name (included in -standard-semantics) causes problems if other modules
# (PETSc, HDF5) are not compiled with this option (https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/62172)
set (STANDARD_CHECK "-stand f15 -standard-semantics -assume nostd_mod_proc_name")
set (LINKER_FLAGS "${LINKER_FLAGS} -shared-intel")
# Link against shared Intel libraries instead of static ones
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp")
# preprocessor
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ftz")
# flush underflow to zero, automatically set if -O[1,2,3]
set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
# disables warnings ...
set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
# ... the text exceeds right hand column allowed on the line (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 "${DEBUG_FLAGS} -fpe-all=0")
# ... capture all floating-point exceptions, sets -ftz automatically
set (DEBUG_FLAGS "${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)
###################################################################################################
# GNU Compiler
###################################################################################################
include(Compiler-Intel)
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 "${PRECISION_FLAGS} -fdefault-double-8")
# set precision to 8 bytes for double real, would be 16 bytes if -fdefault-real-8 is used
###################################################################################################
# PGI Compiler
###################################################################################################
include(Compiler-GNU)
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "PGI")
if (OPTIMIZATION STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0" )
elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-O3")
endif ()
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mpreprocess")
# preprocessor
set (STANDARD_CHECK "-Mallocatable=03")
#------------------------------------------------------------------------------------------------
# Runtime debugging
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
# Includes debugging information in the object module; sets the optimization level to zero unless a -⁠O option is present on the command line
include(Compiler-PGI)
else ()
message (FATAL_ERROR "Compiler type (CMAKE_Fortran_COMPILER_ID) not recognized")
endif ()
@ -486,18 +199,3 @@ message ("Fortran Linker Command:\n${CMAKE_Fortran_LINK_EXECUTABLE}\n")
# location of code
add_subdirectory (src)
# INSTALL BUILT BINARIES
if (CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
exec_program (mktemp OUTPUT_VARIABLE nothing)
exec_program (mktemp ARGS -d OUTPUT_VARIABLE black_hole)
install (PROGRAMS ${nothing} DESTINATION ${black_hole})
else ()
if (PROJECT_NAME STREQUAL "DAMASK_grid")
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 ()

2
CONFIG
View File

@ -1,8 +1,6 @@
# "set"-syntax needed only for tcsh (but works with bash and zsh)
# DAMASK_ROOT will be expanded
set DAMASK_BIN = ${DAMASK_ROOT}/bin
set DAMASK_NUM_THREADS = 4
set MSC_ROOT = /opt/msc

25
Makefile
View File

@ -2,30 +2,31 @@ SHELL = /bin/sh
########################################################################################
# Makefile for the installation of DAMASK
########################################################################################
DAMASK_ROOT = $(shell python -c "import os,sys; print(os.path.normpath(os.path.realpath(os.path.expanduser('$(pwd)'))))")
.PHONY: all
all: grid FEM processing
all: grid mesh processing
.PHONY: grid
grid: build/grid
@(cd build/grid;make -j4 --no-print-directory -ws all install;)
@(cd build/grid;make -j4 all install;)
.PHONY: spectral
spectral: build/grid
@(cd build/grid;make -j4 --no-print-directory -ws all install;)
spectral: grid
.PHONY: mesh
mesh: build/mesh
@(cd build/mesh; make -j4 all install;)
.PHONY: FEM
FEM: build/FEM
@(cd build/FEM; make -j4 --no-print-directory -ws all install;)
FEM: mesh
.PHONY: build/grid
build/grid:
@mkdir -p build/grid
@(cd build/grid; cmake -Wno-dev -DDAMASK_SOLVER=GRID -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP} ../../;)
@(cd build/grid; cmake -Wno-dev -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${DAMASK_ROOT} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP} ../../;)
.PHONY: build/FEM
build/FEM:
@mkdir -p build/FEM
@(cd build/FEM; cmake -Wno-dev -DDAMASK_SOLVER=FEM -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP} ../../;)
.PHONY: build/mesh
build/mesh:
@mkdir -p build/mesh
@(cd build/mesh; cmake -Wno-dev -DDAMASK_SOLVER=FEM -DCMAKE_INSTALL_PREFIX=${DAMASK_ROOT} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP} ../../;)
.PHONY: clean
clean:

2
PRIVATE

@ -1 +1 @@
Subproject commit f6171a748e51b994db27c2cc74cc0168b7aea93f
Subproject commit 212ac3b326f3a15926d71109fec0173d95931b6b

2
VERSION
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@ -1 +1 @@
v2.0.3-36-gbe387ab8
v2.0.3-198-g1c762860

130
cmake/Compiler-GNU.cmake Normal file
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@ -0,0 +1,130 @@
###################################################################################################
# GNU Compiler
###################################################################################################
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} -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

114
cmake/Compiler-Intel.cmake Normal file
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@ -0,0 +1,114 @@
###################################################################################################
# Intel Compiler
###################################################################################################
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 ()
# -assume std_mod_proc_name (included in -standard-semantics) causes problems if other modules
# (PETSc, HDF5) are not compiled with this option (https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/62172)
set (STANDARD_CHECK "-stand f15 -standard-semantics -assume nostd_mod_proc_name")
set (LINKER_FLAGS "${LINKER_FLAGS} -shared-intel")
# Link against shared Intel libraries instead of static ones
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp")
# preprocessor
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ftz")
# flush underflow to zero, automatically set if -O[1,2,3]
set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
# disables warnings ...
set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
# ... the text exceeds right hand column allowed on the line (we have only comments there)
set (COMPILE_FLAGS "${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-all=0")
# ... 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)

25
cmake/Compiler-PGI.cmake Normal file
View File

@ -0,0 +1,25 @@
###################################################################################################
# PGI Compiler
###################################################################################################
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "PGI")
if (OPTIMIZATION STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0" )
elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-O3")
endif ()
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mpreprocess")
# preprocessor
set (STANDARD_CHECK "-Mallocatable=03")
#------------------------------------------------------------------------------------------------
# Runtime debugging
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
# Includes debugging information in the object module; sets the optimization level to zero unless a -⁠O option is present on the command line

4
env/DAMASK.csh vendored
View File

@ -13,9 +13,7 @@ set BRANCH = `git branch 2>/dev/null| grep -E '^\* ')`
cd - >/dev/null
# if DAMASK_BIN is present
if ( $?DAMASK_BIN) then
set path = ($DAMASK_BIN $path)
endif
set path = ($DAMASK_ROOT/bin $path)
set SOLVER=`which DAMASK_spectral`
set PROCESSING=`which postResults`

3
env/DAMASK.sh vendored
View File

@ -33,8 +33,7 @@ unset -f set
# add BRANCH if DAMASK_ROOT is a git repository
cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd - >/dev/null
# add DAMASK_BIN if present
[ "x$DAMASK_BIN" != "x" ] && PATH=$DAMASK_BIN:$PATH
PATH=${DAMASK_ROOT}/bin:$PATH
SOLVER=$(type -p DAMASK_spectral || true 2>/dev/null)
[ "x$SOLVER" == "x" ] && SOLVER=$(blink 'Not found!')

2
env/DAMASK.zsh vendored
View File

@ -25,7 +25,7 @@ unset -f set
cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd - >/dev/null
# add DAMASK_BIN if present
[[ "x$DAMASK_BIN" != "x" ]] && PATH=$DAMASK_BIN:$PATH
PATH=${DAMASK_ROOT}/bin:$PATH
SOLVER=$(which DAMASK_spectral || true 2>/dev/null)
[[ "x$SOLVER" == "x" ]] && SOLVER=$(blink 'Not found!')

13
examples/SpectralMethod/Polycrystal/material.config
View File

@ -30,11 +30,20 @@ plasticity phenopowerlaw
(output) resistance_slip
(output) shearrate_slip
(output) resolvedstress_slip
(output) totalshear
(output) accumulatedshear_slip
(output) resistance_twin
(output) shearrate_twin
(output) resolvedstress_twin
(output) totalvolfrac
(output) accumulatedshear_twin
# only for HDF5 out
(output) orientation # quaternion
(output) f # deformation gradient tensor; synonyms: "defgrad"
(output) fe # elastic deformation gradient tensor
(output) fp # plastic deformation gradient tensor
(output) p # first Piola-Kichhoff stress tensor; synonyms: "firstpiola", "1stpiola"
(output) lp # plastic velocity gradient tensor
lattice_structure fcc
Nslip 12 # per family

2
installation/mods_Abaqus/abaqus_v6.env
View File

@ -16,7 +16,7 @@ if False:
# use hdf5 compiler wrapper in $PATH
fortCmd = os.popen('h5fc -shlib -show').read().replace('\n','') # complicated way needed to pass in DAMASKVERSION string
link_sl += fortCmd.split()[1:]
fortCmd +=" -DDAMASKHDF5"
fortCmd +=" -DDAMASK_HDF5"
else:
# Use the version in $PATH
fortCmd = "ifort"

2
installation/mods_Abaqus/abaqus_v6_debug.env
View File

@ -16,7 +16,7 @@ if False:
# use hdf5 compiler wrapper in $PATH
fortCmd = os.popen('h5fc -shlib -show').read().replace('\n','') # complicated way needed to pass in DAMASKVERSION string
link_sl += fortCmd.split()[1:]
fortCmd +=" -DDAMASKHDF5"
fortCmd +=" -DDAMASK_HDF5"
else:
# Use the version in $PATH
fortCmd = "ifort"

2
installation/mods_MarcMentat/2018.1/Marc_tools/include_linux64
View File

@ -102,7 +102,7 @@ fi
if test "$DAMASK_HDF5" = "ON";then
H5FC="$(h5fc -shlib -show)"
HDF5_LIB=${H5FC//ifort/}
FCOMP="$H5FC -DDAMASKHDF5"
FCOMP="$H5FC -DDAMASK_HDF5"
echo $FCOMP
else
FCOMP=ifort

14
installation/mods_MarcMentat/2018/Marc_tools/include_linux64
View File

@ -63,7 +63,6 @@ else
INTEGER_PATH=/$MARC_INTEGER_SIZE
fi
FCOMP=ifort
INTELPATH="/opt/intel/compilers_and_libraries_2017/linux"
# find the root directory of the compiler installation:
@ -99,6 +98,16 @@ else
FCOMPROOT=
fi
# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
if test "$DAMASK_HDF5" = "ON";then
H5FC="$(h5fc -shlib -show)"
HDF5_LIB=${H5FC//ifort/}
FCOMP="$H5FC -DDAMASK_HDF5"
echo $FCOMP
else
FCOMP=ifort
fi
# AEM
if test "$MARCDLLOUTDIR" = ""; then
DLLOUTDIR="$MARC_LIB"
@ -535,6 +544,7 @@ else
DAMASKVERSION="'N/A'"
fi
# DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB -O0 $I8FFLAGS -I$MARC_SOURCE/common \
-fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018 -DDAMASKVERSION=$DAMASKVERSION \
@ -737,7 +747,7 @@ SECLIBS="-L$MARC_LIB -llapi"
SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
$MKLLIB -L$MARC_MKL -liomp5 \
$MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/kdtree2.a "
$MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/kdtree2.a $HDF5_LIB "
SOLVERLIBS_DLL=${SOLVERLIBS}
if test "$AEM_DLL" -eq 1

5
installation/patch/README.md
View File

@ -12,7 +12,10 @@ patch -p1 < installation/patch/nameOfPatch
## Available patches
* **disable_HDF5** disables all HDF5 output.
HDF5 output is an experimental feature. Also, some routines not present in HDF5 1.8.x are remove to allow compilation of DAMASK with HDF5 < 1.10.x
HDF5 output is an experimental feature. Also, some routines not present in HDF5 1.8.x are removed to allow compilation of DAMASK with HDF5 < 1.10.x
* **disable_old_output** disables all non-HDF5 output.
Saves some memory when using only HDF5 output
## Create patch
commit your changes

178
installation/patch/disable_old_output Normal file
View File

@ -0,0 +1,178 @@
From 6dbd904a4cfc28add3c39bb2a4ec9e2dbb2442b6 Mon Sep 17 00:00:00 2001
From: Martin Diehl <m.diehl@mpie.de>
Date: Thu, 18 Apr 2019 18:25:32 +0200
Subject: [PATCH] to create patch
---
src/DAMASK_grid.f90 | 81 +-----------------------------------------
src/homogenization.f90 | 2 ++
2 files changed, 3 insertions(+), 80 deletions(-)
diff --git a/src/DAMASK_grid.f90 b/src/DAMASK_grid.f90
index f2f52bb2..a7543f4d 100644
--- a/src/DAMASK_grid.f90
+++ b/src/DAMASK_grid.f90
@@ -18,7 +18,6 @@ program DAMASK_spectral
use DAMASK_interface, only: &
DAMASK_interface_init, &
loadCaseFile, &
- geometryFile, &
getSolverJobName, &
interface_restartInc
use IO, only: &
@@ -49,14 +48,9 @@ program DAMASK_spectral
restartInc
use numerics, only: &
worldrank, &
- worldsize, &
stagItMax, &
maxCutBack, &
continueCalculation
- use homogenization, only: &
- materialpoint_sizeResults, &
- materialpoint_results, &
- materialpoint_postResults
use material, only: &
thermal_type, &
damage_type, &
@@ -131,12 +125,6 @@ program DAMASK_spectral
type(tLoadCase), allocatable, dimension(:) :: loadCases !< array of all load cases
type(tLoadCase) :: newLoadCase
type(tSolutionState), allocatable, dimension(:) :: solres
- integer(MPI_OFFSET_KIND) :: fileOffset
- integer(MPI_OFFSET_KIND), dimension(:), allocatable :: outputSize
- integer(pInt), parameter :: maxByteOut = 2147483647-4096 !< limit of one file output write https://trac.mpich.org/projects/mpich/ticket/1742
- integer(pInt), parameter :: maxRealOut = maxByteOut/pReal
- integer(pLongInt), dimension(2) :: outputIndex
- PetscErrorCode :: ierr
procedure(grid_mech_spectral_basic_init), pointer :: &
mech_init
procedure(grid_mech_spectral_basic_forward), pointer :: &
@@ -384,22 +372,6 @@ program DAMASK_spectral
! write header of output file
if (worldrank == 0) then
writeHeader: if (interface_restartInc < 1_pInt) then
- open(newunit=fileUnit,file=trim(getSolverJobName())//&
- '.spectralOut',form='UNFORMATTED',status='REPLACE')
- write(fileUnit) 'load:', trim(loadCaseFile) ! ... and write header
- write(fileUnit) 'workingdir:', 'n/a'
- write(fileUnit) 'geometry:', trim(geometryFile)
- write(fileUnit) 'grid:', grid
- write(fileUnit) 'size:', geomSize
- write(fileUnit) 'materialpoint_sizeResults:', materialpoint_sizeResults
- write(fileUnit) 'loadcases:', size(loadCases)
- write(fileUnit) 'frequencies:', loadCases%outputfrequency ! one entry per LoadCase
- write(fileUnit) 'times:', loadCases%time ! one entry per LoadCase
- write(fileUnit) 'logscales:', loadCases%logscale
- write(fileUnit) 'increments:', loadCases%incs ! one entry per LoadCase
- write(fileUnit) 'startingIncrement:', restartInc ! start with writing out the previous inc
- write(fileUnit) 'eoh'
- close(fileUnit) ! end of header
open(newunit=statUnit,file=trim(getSolverJobName())//&
'.sta',form='FORMATTED',status='REPLACE')
write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded' ! statistics file
@@ -412,39 +384,6 @@ program DAMASK_spectral
endif writeHeader
endif
-!--------------------------------------------------------------------------------------------------
-! prepare MPI parallel out (including opening of file)
- allocate(outputSize(worldsize), source = 0_MPI_OFFSET_KIND)
- outputSize(worldrank+1) = size(materialpoint_results,kind=MPI_OFFSET_KIND)*int(pReal,MPI_OFFSET_KIND)
- call MPI_allreduce(MPI_IN_PLACE,outputSize,worldsize,MPI_LONG,MPI_SUM,PETSC_COMM_WORLD,ierr) ! get total output size over each process
- if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_allreduce')
- call MPI_file_open(PETSC_COMM_WORLD, trim(getSolverJobName())//'.spectralOut', &
- MPI_MODE_WRONLY + MPI_MODE_APPEND, &
- MPI_INFO_NULL, &
- fileUnit, &
- ierr)
- if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_open')
- call MPI_file_get_position(fileUnit,fileOffset,ierr) ! get offset from header
- if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_get_position')
- fileOffset = fileOffset + sum(outputSize(1:worldrank)) ! offset of my process in file (header + processes before me)
- call MPI_file_seek (fileUnit,fileOffset,MPI_SEEK_SET,ierr)
- if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_seek')
-
- writeUndeformed: if (interface_restartInc < 1_pInt) then
- write(6,'(1/,a)') ' ... writing initial configuration to file ........................'
- call CPFEM_results(0_pInt,0.0_pReal)
- do i = 1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output
- outputIndex = int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, & ! QUESTION: why not starting i at 0 instead of murky 1?
- min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
- call MPI_file_write(fileUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)), &
- [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
- int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)), &
- MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
- if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_write')
- enddo
- fileOffset = fileOffset + sum(outputSize) ! forward to current file position
- endif writeUndeformed
-
loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases)
time0 = time ! load case start time
@@ -574,7 +513,6 @@ program DAMASK_spectral
write(6,'(/,a)') ' cutting back '
else ! no more options to continue
call IO_warning(850_pInt)
- call MPI_file_close(fileUnit,ierr)
close(statUnit)
call quit(-1_pInt*(lastRestartWritten+1_pInt)) ! quit and provide information about last restart inc written
endif
@@ -593,24 +531,8 @@ program DAMASK_spectral
' increment ', totalIncsCounter, ' NOT converged'
endif; flush(6)
- if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) then ! at output frequency
- write(6,'(1/,a)') ' ... writing results to file ......................................'
- flush(6)
- call materialpoint_postResults()
- call MPI_file_seek (fileUnit,fileOffset,MPI_SEEK_SET,ierr)
- if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_seek')
- do i=1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output
- outputIndex=int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, &
- min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
- call MPI_file_write(fileUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)),&
- [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
- int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)),&
- MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
- if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_write')
- enddo
- fileOffset = fileOffset + sum(outputSize) ! forward to current file position
+ if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) & ! at output frequency
call CPFEM_results(totalIncsCounter,time)
- endif
if ( loadCases(currentLoadCase)%restartFrequency > 0_pInt & ! writing of restart info requested ...
.and. mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0_pInt) then ! ... and at frequency of writing restart information
restartWrite = .true. ! set restart parameter for FEsolving
@@ -633,7 +555,6 @@ program DAMASK_spectral
real(convergedCounter, pReal)/&
real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, ' %) increments converged!'
flush(6)
- call MPI_file_close(fileUnit,ierr)
close(statUnit)
if (notConvergedCounter > 0_pInt) call quit(2_pInt) ! error if some are not converged
diff --git a/src/homogenization.f90 b/src/homogenization.f90
index 06da6ab2..0743d545 100644
--- a/src/homogenization.f90
+++ b/src/homogenization.f90
@@ -269,6 +269,7 @@ subroutine homogenization_init
+ homogenization_maxNgrains * (1 + crystallite_maxSizePostResults & ! crystallite size & crystallite results
+ 1 + constitutive_plasticity_maxSizePostResults & ! constitutive size & constitutive results
+ constitutive_source_maxSizePostResults)
+ materialpoint_sizeResults = 0
allocate(materialpoint_results(materialpoint_sizeResults,theMesh%elem%nIPs,theMesh%nElems))
write(6,'(/,a)') ' <<<+- homogenization init -+>>>'
@@ -682,6 +683,7 @@ subroutine materialpoint_postResults
i, & !< integration point number
e !< element number
+ return
!$OMP PARALLEL DO PRIVATE(myNgrains,myCrystallite,thePos,theSize)
elementLooping: do e = FEsolving_execElem(1),FEsolving_execElem(2)
myNgrains = homogenization_Ngrains(mesh_element(3,e))
--
2.21.0

2
installation/symlink_Processing.py
View File

@ -7,7 +7,7 @@ import damask
damaskEnv = damask.Environment()
baseDir = damaskEnv.relPath('processing/')
binDir = damaskEnv.options['DAMASK_BIN']
binDir = damaskEnv.relPath('bin/')
if not os.path.isdir(binDir):
os.mkdir(binDir)

92
processing/post/DADF5_vtk_cells.py Executable file
View File

@ -0,0 +1,92 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,vtk
import numpy as np
import argparse
import damask
from vtk.util import numpy_support
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = argparse.ArgumentParser()
#ToDo: We need to decide on a way of handling arguments of variable lentght
#https://stackoverflow.com/questions/15459997/passing-integer-lists-to-python
#parser.add_argument('--version', action='version', version='%(prog)s {}'.format(scriptID))
parser.add_argument('filenames', nargs='+',
help='DADF5 files')
options = parser.parse_args()
options.labels = ['Fe','Fp','xi_sl']
# --- loop over input files ------------------------------------------------------------------------
for filename in options.filenames:
results = damask.DADF5(filename)
if results.structured: # for grid solvers use rectilinear grid
rGrid = vtk.vtkRectilinearGrid()
coordArray = [vtk.vtkDoubleArray(),
vtk.vtkDoubleArray(),
vtk.vtkDoubleArray(),
]
rGrid.SetDimensions(*(results.grid+1))
for dim in [0,1,2]:
for c in np.linspace(0,results.size[dim],1+results.grid[dim]):
coordArray[dim].InsertNextValue(c)
rGrid.SetXCoordinates(coordArray[0])
rGrid.SetYCoordinates(coordArray[1])
rGrid.SetZCoordinates(coordArray[2])
for i,inc in enumerate(results.increments):
print('Output step {}/{}'.format(i+1,len(results.increments)))
vtk_data = []
results.active['increments'] = [inc]
for label in options.labels:
for o in results.c_output_types:
results.active['c_output_types'] = [o]
if o != 'generic':
for c in results.constituents:
results.active['constituents'] = [c]
x = results.get_dataset_location(label)
if len(x) == 0:
continue
array = results.read_dataset(x,0)
shape = [array.shape[0],np.product(array.shape[1:])]
vtk_data.append(numpy_support.numpy_to_vtk(num_array=array.reshape(shape),deep=True,array_type= vtk.VTK_DOUBLE))
vtk_data[-1].SetName('1_'+x[0].split('/',1)[1])
rGrid.GetCellData().AddArray(vtk_data[-1])
else:
results.active['constituents'] = results.constituents
x = results.get_dataset_location(label)
if len(x) == 0:
continue
array = results.read_dataset(x,0)
shape = [array.shape[0],np.product(array.shape[1:])]
vtk_data.append(numpy_support.numpy_to_vtk(num_array=array.reshape(shape),deep=True,array_type= vtk.VTK_DOUBLE))
vtk_data[-1].SetName('1_'+x[0].split('/')[1]+'/generic/'+label)
rGrid.GetCellData().AddArray(vtk_data[-1])
if results.structured:
writer = vtk.vtkXMLRectilinearGridWriter()
writer.SetCompressorTypeToZLib()
writer.SetDataModeToBinary()
writer.SetFileName(os.path.join(os.path.split(filename)[0],
os.path.splitext(os.path.split(filename)[1])[0] +
'_inc{:04d}'.format(i) + # ToDo: adjust to length of increments
'.' + writer.GetDefaultFileExtension()))
if results.structured:
writer.SetInputData(rGrid)
writer.Write()

7
processing/post/addDisplacement.py
View File

@ -40,9 +40,10 @@ def displacementAvgFFT(F,grid,size,nodal=False,transformed=False):
np.linspace(0,size[0],1+grid[0]),
indexing = 'ij')
else:
x, y, z = np.meshgrid(np.linspace(0,size[2],grid[2],endpoint=False),
np.linspace(0,size[1],grid[1],endpoint=False),
np.linspace(0,size[0],grid[0],endpoint=False),
delta = size/grid*0.5
x, y, z = np.meshgrid(np.linspace(delta[2],size[2]-delta[2],grid[2]),
np.linspace(delta[1],size[1]-delta[1],grid[1]),
np.linspace(delta[0],size[0]-delta[0],grid[0]),
indexing = 'ij')
origCoords = np.concatenate((z[:,:,:,None],y[:,:,:,None],x[:,:,:,None]),axis = 3)

2
python/.gitignore vendored Normal file
View File

@ -0,0 +1,2 @@
dist
damask.egg-info

1
python/MANIFEST.in Normal file
View File

@ -0,0 +1 @@
include damask/VERSION

3
python/damask/.gitignore vendored
View File

@ -1,3 +0,0 @@
core.so
corientation.so
*.pyx

1
python/damask/LICENSE Symbolic link
View File

@ -0,0 +1 @@
../../LICENSE

1
python/damask/README Symbolic link
View File

@ -0,0 +1 @@
../../README

1
python/damask/VERSION Symbolic link
View File

@ -0,0 +1 @@
../../VERSION

5
python/damask/__init__.py
View File

@ -3,8 +3,8 @@
"""Main aggregator"""
import os
with open(os.path.join(os.path.dirname(__file__),'../../VERSION')) as f:
version = f.readline()[:-1]
with open(os.path.join(os.path.dirname(__file__),'VERSION')) as f:
version = f.readline()[1:-1]
name = 'damask'
@ -14,6 +14,7 @@ from .asciitable import ASCIItable # noqa
from .config import Material # noqa
from .colormaps import Colormap, Color # noqa
from .orientation import Symmetry, Lattice, Rotation, Orientation # noqa
from .dadf5 import DADF5 # noqa
#from .block import Block # only one class
from .result import Result # noqa

112
python/damask/dadf5.py Normal file
View File

@ -0,0 +1,112 @@
# -*- coding: UTF-8 no BOM -*-
import h5py
import re
import numpy as np
# ------------------------------------------------------------------
class DADF5():
"""Read and write to DADF5 files"""
# ------------------------------------------------------------------
def __init__(self,
filename,
mode = 'r',
):
if mode not in ['a','r']:
print('Invalid file access mode')
with h5py.File(filename,mode):
pass
with h5py.File(filename,'r') as f:
if f.attrs['DADF5-major'] != 0 or f.attrs['DADF5-minor'] != 1:
raise TypeError('Unsupported DADF5 version {} '.format(f.attrs['DADF5-version']))
self.structured = 'grid' in f['mapping'].attrs.keys()
if self.structured:
self.grid = f['mapping'].attrs['grid']
self.size = f['mapping'].attrs['size']
r=re.compile('inc[0-9]+')
self.increments = [{'inc': int(u[3:]),
'time': round(f[u].attrs['time/s'],12),
} for u in f.keys() if r.match(u)]
self.constituents = np.unique(f['mapping/cellResults/constituent']['Name']).tolist() # ToDo: I am not to happy with the name
self.constituents = [c.decode() for c in self.constituents]
self.materialpoints = np.unique(f['mapping/cellResults/materialpoint']['Name']).tolist() # ToDo: I am not to happy with the name
self.materialpoints = [m.decode() for m in self.materialpoints]
self.Nconstituents = [i for i in range(np.shape(f['mapping/cellResults/constituent'])[1])]
self.Nmaterialpoints = np.shape(f['mapping/cellResults/constituent'])[0]
self.c_output_types = []
for c in self.constituents:
for o in f['inc{:05}/constituent/{}'.format(self.increments[0]['inc'],c)].keys():
self.c_output_types.append(o)
self.c_output_types = list(set(self.c_output_types)) # make unique
self.active= {'increments': self.increments,
'constituents': self.constituents,
'materialpoints': self.materialpoints,
'constituent': self.Nconstituents,
'c_output_types': self.c_output_types}
self.filename = filename
self.mode = mode
def list_data(self):
"""Shows information on all datasets in the file"""
with h5py.File(self.filename,'r') as f:
group_inc = 'inc{:05}'.format(self.active['increments'][0]['inc'])
for c in self.active['constituents']:
print('\n'+c)
group_constituent = group_inc+'/constituent/'+c
for t in self.active['c_output_types']:
print(' {}'.format(t))
group_output_types = group_constituent+'/'+t
try:
for x in f[group_output_types].keys():
print(' {} ({})'.format(x,f[group_output_types+'/'+x].attrs['Description'].decode()))
except:
pass
def get_dataset_location(self,label):
"""Returns the location of all active datasets with given label"""
path = []
with h5py.File(self.filename,'r') as f:
for i in self.active['increments']:
group_inc = 'inc{:05}'.format(i['inc'])
for c in self.active['constituents']:
group_constituent = group_inc+'/constituent/'+c
for t in self.active['c_output_types']:
try:
f[group_constituent+'/'+t+'/'+label]
path.append(group_constituent+'/'+t+'/'+label)
except:
pass
return path
def read_dataset(self,path,c):
"""
Dataset for all points/cells
If more than one path is given, the dataset is composed of the individual contributions
"""
with h5py.File(self.filename,'r') as f:
shape = (self.Nmaterialpoints,) + np.shape(f[path[0]])[1:]
dataset = np.full(shape,np.nan)
for pa in path:
label = pa.split('/')[2]
p = np.where(f['mapping/cellResults/constituent'][:,c]['Name'] == str.encode(label))[0]
u = (f['mapping/cellResults/constituent'][p,c]['Position'])
dataset[p,:] = f[pa][u,:]
return dataset

23
python/damask/environment.py
View File

@ -1,6 +1,6 @@
# -*- coding: UTF-8 no BOM -*-
import os,subprocess,shlex,re
import os,re
class Environment():
__slots__ = [ \
@ -26,24 +26,3 @@ class Environment():
if len(items) == 2:
self.options[items[0].upper()] = \
re.sub('\$\{*DAMASK_ROOT\}*',self.rootDir(),os.path.expandvars(items[1])) # expand all shell variables and DAMASK_ROOT
def isAvailable(self,software,Nneeded =-1):
licensesNeeded = {'abaqus' :5,
'standard':5
}
if Nneeded == -1: Nneeded = licensesNeeded[software]
try:
cmd = """ ssh mulicense2 "/lm-status | grep 'Users of %s: ' | cut -d' ' -f7,13" """%software
process = subprocess.Popen(shlex.split(cmd),stdout = subprocess.PIPE,stderr = subprocess.PIPE)
licenses = list(map(int, process.stdout.readline().split()))
try:
if licenses[0]-licenses[1] >= Nneeded:
return 0
else:
print('%s missing licenses for %s'%(licenses[1] + Nneeded - licenses[0],software))
return licenses[1] + Nneeded - licenses[0]
except IndexError:
print('Could not retrieve license information for %s'%software)
return 127
except:
return 126

12
python/damask/orientation.py
View File

@ -626,8 +626,8 @@ class Lattice:
# Kurdjomov--Sachs orientation relationship for fcc <-> bcc transformation
# from S. Morito et al./Journal of Alloys and Compounds 5775 (2013) S587-S592
# also see K. Kitahara et al./Acta Materialia 54 (2006) 1279-1288
# from S. Morito et al. Journal of Alloys and Compounds 577 (2013) 587-S592
# also see K. Kitahara et al. Acta Materialia 54 (2006) 1279-1288
KS = {'mapping':{'fcc':0,'bcc':1},
'planes': np.array([
[[ 1, 1, 1],[ 0, 1, 1]],
@ -681,7 +681,7 @@ class Lattice:
[[ 1, 0, 1],[ -1, 1, -1]]],dtype='float')}
# Greninger--Troiano orientation relationship for fcc <-> bcc transformation
# from Y. He et al./Journal of Applied Crystallography (2006). 39, 72-81
# from Y. He et al. Journal of Applied Crystallography 39 (2006) 72-81
GT = {'mapping':{'fcc':0,'bcc':1},
'planes': np.array([
[[ 1, 1, 1],[ 1, 0, 1]],
@ -735,7 +735,7 @@ class Lattice:
[[-17,-12, 5],[-17, 7, 17]]],dtype='float')}
# Greninger--Troiano' orientation relationship for fcc <-> bcc transformation
# from Y. He et al./Journal of Applied Crystallography (2006). 39, 72-81
# from Y. He et al. Journal of Applied Crystallography 39 (2006) 72-81
GTprime = {'mapping':{'fcc':0,'bcc':1},
'planes': np.array([
[[ 7, 17, 17],[ 12, 5, 17]],
@ -789,7 +789,7 @@ class Lattice:
[[ 1, 1, 0],[ 1, 1, -1]]],dtype='float')}
# Nishiyama--Wassermann orientation relationship for fcc <-> bcc transformation
# from H. Kitahara et al./Materials Characterization 54 (2005) 378-386
# from H. Kitahara et al. Materials Characterization 54 (2005) 378-386
NW = {'mapping':{'fcc':0,'bcc':1},
'planes': np.array([
[[ 1, 1, 1],[ 0, 1, 1]],
@ -819,7 +819,7 @@ class Lattice:
[[ -1, -1, -2],[ 0, -1, 1]]],dtype='float')}
# Pitsch orientation relationship for fcc <-> bcc transformation
# from Y. He et al./Acta Materialia 53 (2005) 1179-1190
# from Y. He et al. Acta Materialia 53 (2005) 1179-1190
Pitsch = {'mapping':{'fcc':0,'bcc':1},
'planes': np.array([
[[ 0, 1, 0],[ -1, 0, 1]],

28
python/setup.py Normal file
View File

@ -0,0 +1,28 @@
import setuptools
import os
with open(os.path.join(os.path.dirname(__file__),'damask/VERSION')) as f:
version = f.readline()[1:-1]
setuptools.setup(
name="damask",
version=version,
author="The DAMASK team",
author_email="damask@mpie.de",
description="DAMASK library",
long_description="Python library for pre and post processing of DAMASK simulations",
url="https://damask.mpie.de",
packages=setuptools.find_packages(),
include_package_data=True,
install_requires = [
"scipy",
"h5py",
"vtk"
],
license = 'GPL3',
classifiers = [
"Programming Language :: Python :: 3",
"License :: OSI Approved :: GPL3",
"Operating System :: OS Independent",
],
)

46
src/CMakeLists.txt
View File

@ -4,43 +4,37 @@ if (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
SET_SOURCE_FILES_PROPERTIES("lattice.f90" PROPERTIES COMPILE_FLAGS "-ffree-line-length-240")
endif()
file(GLOB_RECURSE sources *.f90 *.c)
file(GLOB damask-sources *.f90 *.c)
# probably we should have subfolders for abaqus and MSC.Marc
list(FILTER sources EXCLUDE REGEX ".*CPFEM\\.f90")
list(FILTER sources EXCLUDE REGEX ".*DAMASK_marc.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*mesh_marc.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*mesh_abaqus.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*commercialFEM_fileList.*\\.f90")
list(FILTER damask-sources EXCLUDE REGEX ".*CPFEM.f90")
list(FILTER damask-sources EXCLUDE REGEX ".*DAMASK_marc.*.f90")
list(FILTER damask-sources EXCLUDE REGEX ".*mesh_marc.*.f90")
list(FILTER damask-sources EXCLUDE REGEX ".*mesh_abaqus.*.f90")
list(FILTER damask-sources EXCLUDE REGEX ".*commercialFEM_fileList.*.f90")
if (PROJECT_NAME STREQUAL "DAMASK_grid")
if (PROJECT_NAME STREQUAL "damask-grid")
# probably we should have subfolders for FEM and spectral
list(FILTER sources EXCLUDE REGEX ".*DAMASK_FEM.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*FEM_utilities.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*FEM_zoo.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*mesh_FEM.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*FEM_mech.*\\.f90")
list(FILTER damask-sources EXCLUDE REGEX ".*mesh_FEM.*.f90")
file(GLOB grid-sources grid/*.f90)
if(NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
add_executable(DAMASK_spectral ${sources})
add_executable(DAMASK_spectral ${damask-sources} ${grid-sources})
install (TARGETS DAMASK_spectral RUNTIME DESTINATION bin)
else()
add_library(DAMASK_spectral OBJECT ${sources})
add_library(DAMASK_spectral OBJECT ${damask-sources} ${grid-sources})
exec_program (mktemp OUTPUT_VARIABLE nothing)
exec_program (mktemp ARGS -d OUTPUT_VARIABLE black_hole)
install (PROGRAMS ${nothing} DESTINATION ${black_hole})
endif()
elseif (PROJECT_NAME STREQUAL "DAMASK_FEM")
elseif (PROJECT_NAME STREQUAL "damask-mesh")
# probably we should have subfolders for FEM and spectral
list(FILTER sources EXCLUDE REGEX ".*DAMASK_grid.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*grid_mech_FEM.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*grid_mech_spectral_basic.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*grid_mech_spectral_polarisation.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*grid_damage_spectral.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*grid_thermal_spectral.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*spectral_utilities.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*mesh_grid.*\\.f90")
list(FILTER damask-sources EXCLUDE REGEX ".*mesh_grid.*.f90")
file(GLOB mesh-sources mesh/*.f90)
add_executable(DAMASK_FEM ${sources})
add_executable(DAMASK_FEM ${damask-sources} ${mesh-sources})
install (TARGETS DAMASK_FEM RUNTIME DESTINATION bin)
endif()

10
src/CPFEM.f90
View File

@ -72,6 +72,12 @@ subroutine CPFEM_initAll(el,ip)
mesh_init
use material, only: &
material_init
#ifdef DAMASK_HDF5
use HDF5_utilities, only: &
HDF5_utilities_init
use results, only: &
results_init
#endif
use lattice, only: &
lattice_init
use constitutive, only: &
@ -100,6 +106,10 @@ subroutine CPFEM_initAll(el,ip)
call FE_init
call mesh_init(ip, el)
call lattice_init
#ifdef DAMASK_HDF5
call HDF5_utilities_init
call results_init
#endif
call material_init
call constitutive_init
call crystallite_init

9
src/CPFEM2.f90
View File

@ -72,9 +72,9 @@ subroutine CPFEM_initAll()
call FE_init
call mesh_init
call lattice_init
call material_init
call HDF5_utilities_init
call results_init
call material_init
call constitutive_init
call crystallite_init
call homogenization_init
@ -257,7 +257,7 @@ subroutine CPFEM_age()
write(6,'(a)') '<< CPFEM >> writing restart variables of last converged step to hdf5 file'
write(rankStr,'(a1,i0)')'_',worldrank
fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5','w')
fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5','a')
call HDF5_write(fileHandle,material_phase, 'recordedPhase')
call HDF5_write(fileHandle,crystallite_F0, 'convergedF')
@ -300,6 +300,8 @@ subroutine CPFEM_results(inc,time)
use HDF5_utilities
use constitutive, only: &
constitutive_results
use crystallite, only: &
crystallite_results
implicit none
integer(pInt), intent(in) :: inc
@ -307,7 +309,8 @@ subroutine CPFEM_results(inc,time)
call results_openJobFile
call results_addIncrement(inc,time)
call constitutive_results()
call constitutive_results
call crystallite_results
call results_removeLink('current') ! ToDo: put this into closeJobFile
call results_closeJobFile

1019
src/HDF5_utilities.f90
View File

File diff suppressed because it is too large Load Diff

2
src/IO.f90
View File

@ -708,6 +708,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
msg = 'too many systems requested'
case (146_pInt)
msg = 'number of values does not match'
case (147_pInt)
msg = 'not supported anymore'
!--------------------------------------------------------------------------------------------------
! material error messages and related messages in mesh

417
src/MarcInclude/concom2016
View File

@ -1,417 +0,0 @@
! common block definition file taken from respective MSC.Marc release and reformated to free format
!***********************************************************************
!
! File: concom.cmn
!
! MSC.Marc include file
!
integer(pInt) &
iacous, iasmbl, iautth, ibear, icompl, iconj, icreep, ideva, idyn, idynt,&
ielas, ielcma, ielect, iform, ifour, iharm, ihcps, iheat, iheatt, ihresp,&
ijoule, ilem, ilnmom, iloren, inc, incext, incsub, ipass, iplres, ipois,&
ipoist, irpflo, ismall, ismalt, isoil, ispect, ispnow, istore, iswep, ithcrp,&
itherm, iupblg, iupdat, jacflg, jel, jparks, largst, lfond, loadup, loaduq,&
lodcor, lovl, lsub, magnet, ncycle, newtnt, newton, noshr, linear, ivscpl,&
icrpim, iradrt, ipshft, itshr, iangin, iupmdr, iconjf, jincfl, jpermg, jhour,&
isolvr, jritz, jtable, jshell, jdoubl, jform, jcentr, imini, kautth, iautof,&
ibukty, iassum, icnstd, icnstt, kmakmas, imethvp, iradrte, iradrtp, iupdate, iupdatp,&
ncycnt, marmen , idynme, ihavca, ispf, kmini, imixex, largtt, kdoela, iautofg,&
ipshftp, idntrc, ipore, jtablm, jtablc, isnecma, itrnspo, imsdif, jtrnspo, mcnear,&
imech, imecht, ielcmat, ielectt, magnett, imsdift, noplas, jtabls, jactch, jtablth,&
kgmsto , jpzo, ifricsh, iremkin, iremfor, ishearp, jspf, machining, jlshell, icompsol,&
iupblgfo, jcondir, nstcrp, nactive, ipassref, nstspnt, ibeart, icheckmpc, noline, icuring,&
ishrink, ioffsflg, isetoff, ioffsetm,iharmt, inc_incdat, iautspc, ibrake, icbush, istream_input,&
iprsinp, ivlsinp, ifirst_time,ipin_m, jgnstr_glb, imarc_return,iqvcinp, nqvceid, istpnx, imicro1,&
iaxisymm, jbreakglue,iglstif, jfastasm,iwear, iwearcf, imixmeth, ielcmadyn, idinout, igena_meth,&
magf_meth, non_assumed, iredoboudry, ioffsz0,icomplt, mesh_dual, iactrp, mgnewton, iusedens,igsigd0,&
iaem, icosim, inodels, nlharm, iampini, iphasetr
dimension :: ideva(60)
integer(pInt) num_concom
parameter(num_concom=245)
common/marc_concom/&
iacous, iasmbl, iautth, ibear, icompl, iconj, icreep, ideva, idyn, idynt,&
ielas, ielcma, ielect, iform, ifour, iharm, ihcps, iheat, iheatt, ihresp,&
ijoule, ilem, ilnmom, iloren, inc, incext, incsub, ipass, iplres, ipois,&
ipoist, irpflo, ismall, ismalt, isoil, ispect, ispnow, istore, iswep, ithcrp,&
itherm, iupblg, iupdat, jacflg, jel, jparks, largst, lfond, loadup, loaduq,&
lodcor, lovl, lsub, magnet, ncycle, newtnt, newton, noshr, linear, ivscpl,&
icrpim, iradrt, ipshft, itshr, iangin, iupmdr, iconjf, jincfl, jpermg, jhour,&
isolvr, jritz, jtable, jshell, jdoubl, jform, jcentr, imini, kautth, iautof,&
ibukty, iassum, icnstd, icnstt, kmakmas, imethvp, iradrte, iradrtp, iupdate, iupdatp,&
ncycnt, marmen, idynme, ihavca, ispf, kmini, imixex, largtt, kdoela, iautofg,&
ipshftp, idntrc, ipore, jtablm, jtablc, isnecma, itrnspo, imsdif, jtrnspo, mcnear,&
imech, imecht, ielcmat, ielectt, magnett, imsdift, noplas, jtabls, jactch, jtablth,&
kgmsto , jpzo, ifricsh, iremkin, iremfor, ishearp, jspf, machining, jlshell, icompsol,&
iupblgfo, jcondir, nstcrp, nactive, ipassref, nstspnt, ibeart, icheckmpc, noline, icuring,&
ishrink, ioffsflg, isetoff, ioffsetm,iharmt, inc_incdat, iautspc, ibrake, icbush , istream_input,&
iprsinp, ivlsinp, ifirst_time,ipin_m, jgnstr_glb, imarc_return,iqvcinp, nqvceid, istpnx, imicro1,&
iaxisymm, jbreakglue,iglstif, jfastasm,iwear, iwearcf, imixmeth, ielcmadyn, idinout,igena_meth,&
magf_meth, non_assumed, iredoboudry, ioffsz0,icomplt, mesh_dual, iactrp, mgnewton, iusedens,igsigd0,&
iaem, icosim, inodels, nlharm, iampini, iphasetr
!
! comments of variables:
!
! iacous Control flag for acoustic analysis. Input data.
! iacous=1 modal acoustic analysis.
! iacous=2 harmonic acoustic-structural analysis.
! iasmbl Control flag to indicate that operator matrix should be
! recalculated.
! iautth Control flag for AUTO THERM option.
! ibear Control flag for bearing analysis. Input data.
! icompl Control variable to indicate that a complex analysis is
! being performed. Either a Harmonic analysis with damping,
! or a harmonic electro-magnetic analysis. Input data.
! iconj Flag for EBE conjugate gradient solver (=solver 1, retired)
! Also used for VKI iterative solver.
! icreep Control flag for creep analysis. Input data.
! ideva(60) - debug print out flag
! 1 print element stiffness matrices, mass matrix
! 2 output matrices used in tying
! 3 force the solution of a nonpositive definite matrix
! 4 print info of connections to each node
! 5 info of gap convergence, internal heat generated, contact
! touching and separation
! 6 nodal value array during rezoning
! 7 tying info in CONRAD GAP option, fluid element numbers in
! CHANNEL option
! 8 output incremental displacements in local coord. system
! 9 latent heat output
! 10 stress-strain in local coord. system
! 11 additional info on interlaminar stress
! 12 output right hand side and solution vector
! 13 info of CPU resources used and memory available on NT
! 14 info of mesh adaption process, 2D outline information
! info of penetration checking for remeshing
! save .fem files after afmesh3d meshing
! 15 surface energy balance flag
! 16 print info regarding pyrolysis
! 17 print info of "streamline topology"
! 18 print mesh data changes after remeshing
! 19 print material flow stress data read in from *.mat file
! if unit flag is on, print out flow stress after conversion
! 20 print information on table input
! 21 print out information regarding kinematic boundary conditions
! 22 print out information regarding dist loads, point loads, film
! and foundations
! 23 print out information about automatic domain decomposition
! 24 print out iteration information in SuperForm status report file
! 25 print out information for ablation
! 26 print out information for films - Table input
! 27 print out the tying forces
! 28 print out for CASI solver, convection,
! 29 DDM single file debug printout
! 30 print out cavity debug info
! 31 print out welding related info
! 32 prints categorized DDM memory usage
! 33 print out the cutting info regarding machining feature
! 34 print out the list of quantities which can be defined via a table
! and for each quantity the supported independent variables
! 35 print out detailed coupling region info
! 36 print out solver debug info level 1 (Least Detailed)
! 37 print out solver debug info level 1 (Medium Detailed)
! 38 print out solver debug info level 1 (Very Detailed)
! 39 print detailed memory allocation info
! 40 print out marc-adams debug info
! 41 output rezone mapping post file for debugging
! 42 output post file after calling oprofos() for debugging
! 43 debug printout for vcct
! 44 debug printout for progressive failure
! 45 print out automatically generated midside node coordinates (arecrd)
! 46 print out message about routine and location, where the ibort is raised (ibort_inc)
! 47 print out summary message of element variables on a
! group-basis after all the automatic changes have been
! made (em_ellibp)
! 48 Automatically generate check results based on max and min vals.
! These vals are stored in the checkr file, which is inserted
! into the *dat file by the generate_check_results script from /marc/tools
! 49 Automatically generate check results based on the real calculated values
! at the sppecified check result locations.
! These vals are stored in the checkr file, which is inserted
! into the *dat file by the update_check_results script from /marc/tools
! 50 generate a file containing the resistance or capacity matrix;
! this file can be used to compare results with a reference file
! 51 print out detailed information for segment-to-segment contact
! 52 print out detailed relative displacement information
! for uniaxial sliding contact
! 53 print out detailed sliding direction information for
! uniaxial sliding contact
! 54 print out detailed information for edges attached to a curve
! 55 print information related to viscoelasticity calculations
! 56 print out detailed information for element coloring for multithreading
! 57 print out extra overheads due to multi-threading.
! These overhead includes (i) time and (ii) memory.
! The memory report will be summed over all the children.
!
!
! 58 debug output for ELSTO usage
!
! idyn Control flag for dynamics. Input data.
! 1 = eigenvalue extraction and / or modal superposition
! 2 = Newmark Beta and Single Step Houbolt (ssh with idynme=1)
! 3 = Houbolt
! 4 = Central difference
! 5 = Newer central difference
! idynt Copy of idyn at begining of increment
! ielas Control flag for ELASTIC analysis. Input data.
! Set by user or automatically turned on by Fourier option.
! Implies that each load case is treated separately.
! In Adaptive meshing analysis , forces re-analysis until
! convergence obtained.
! Also seriously misused to indicate no convergence.
! = 1 elastic option with fourier analysis
! = 2 elastic option without fourier analysis
! =-1 no convergence in recycles or max # increments reached
! Set to 1 if ELASTIC or SUBSTRUC parameter cards are used,
! or if fourier option is used.
! Then set to 2 if not fourier analysis.
! ielcma Control flag for electromagnetic analysis. Input data.
! ielcma = 1 Harmonic formulation
! ielcma = 2 Transient formulation
! ielect Control flag for electrostatic option. Input data.
! iform Control flag indicating that contact will be performed.
! ifour Control flag for Fourier analysis.
! 0 = Odd and even terms.
! 1 = symmetric (cosine) terms
! 2 = antisymmetric (sine) terms.
! iharm Control flag to indicate that a harmonic analysis will
! be performed. May change between passes.
! ihcps Control flag for coupled thermal - stress analysis.
! iheat Control flag for heat transfer analysis. Input data.
! iheatt Permanent control flag for heat transfer analysis.
! Note in coupled analysis iheatt will remain as one,
! but iheat will be zero in stress pass.
! ihresp Control flag to indicate to perform a harmonic subincrement.
! ijoule Control flag for Joule heating.
! ilem Control flag to determin which vector is to be transformed.
! Control flag to see where one is:
! ilem = 1 - elem.f
! ilem = 2 - initst.f
! ilem = 3 - pressr.f
! ilem = 3 - fstif.f
! ilem = 4 - jflux.f
! ilem = 4 - strass.f
! ilem = 5 - mass.f
! ilem = 5 - osolty.f
! ilnmom Control flag for soil - pore pressure calculation. Input data.
! ilnmom = 0 - perform only pore pressure calculation.
! = 1 - couples pore pressure - displacement analysis
! iloren Control flag for DeLorenzi J-Integral evaluation. Input data.
! inc Increment number.
! incext Control flag indicating that currently working on a
! subincrement.
! Could be due to harmonics , damping component (bearing),
! stiffness component (bearing), auto therm creep or
! old viscoplaticity
! incsub Sub-increment number.
! ipass Control flag for which part of coupled analysis.
! ipass = -1 - reset to base values
! ipass = 0 - do nothing
! ipass = 1 - stress part
! ipass = 2 - heat transfer part
! iplres Flag indicating that either second matrix is stored.
! dynamic analysis - mass matrix
! heat transfer - specific heat matrix
! buckle - initial stress stiffness
! ipois Control flag indicating Poisson type analysis
! ipois = 1 for heat transfer
! = 1 for heat transfer part of coupled
! = 1 for bearing
! = 1 for electrostatic
! = 1 for magnetostatic
! ipoist Permanent copy of ipois. In coupled analysis , ipois = 0
! in stress portion, yet ipoist will still =1.
! irpflo global flag for rigid plastic flow analysis
! = 1 eularian formulation
! = 2 regular formulation; rigid material present in the analysis
! ismall control flag to indicate small displacement analysis. input data.
! ismall = 0 - large disp included.
! ismall = 1 - small displacement.
! the flag is changing between passes.
! ismalt permanent copy of ismall . in heat transfer portion of
! coupled analysis ismall =0 , but ismalt remains the same.
! isoil control flag indicating that soil / pore pressure
! calculation . input data.
! ispect control flag for response spectrum calculation. input data.
! ispnow control flag to indicate to perform a spectrum response
! calculation now.
! istore store stresses flag.
! istore = 0 in elem.f and if first pass of creep
! convergence checking in ogetst.f
! or harmonic analysis or thruc.f if not
! converged.
! iswep control flag for eigenvalue analysis.
! iswep=1 - go do extraction process
! ithcrp control flag for auto therm creep option. input data.
! itherm control flag for either temperature dependent material
! properties and/or thermal loads.
! iupblg control flag for follower force option. input data.
! iupdat control flag for update lagrange option for current element.
! jacflg control flag for lanczos iteration method. input data.
! jel control flag indicating that total load applied in
! increment, ignore previous solution.
! jel = 1 in increment 0
! = 1 if elastic or fourier
! = 1 in subincrements with elastic and adaptive
! jparks control flag for j integral by parks method. input data.
! largst control flag for finite strain plasticity. input data.
! lfond control variable that indicates if doing elastic
! foundation or film calculation. influences whether
! this is volumetric or surface integration.
! loadup control flag that indicates that nonlinearity occurred
! during previous increment.
! loaduq control flag that indicates that nonlinearity occurred.
! lodcor control flag for switching on the residual load correction.
! notice in input stage lodcor=0 means no loadcor,
! after omarc lodcor=1 means no loadcor
! lovl control flag for determining which "overlay" is to
! be called from ellib.
! lovl = 1 omarc
! = 2 oaread
! = 3 opress
! = 4 oasemb
! = 5 osolty
! = 6 ogetst
! = 7 oscinc
! = 8 odynam
! = 9 opmesh
! = 10 omesh2
! = 11 osetz
! = 12 oass
! = 13 oincdt
! = 14 oasmas
! = 15 ofluas
! = 16 ofluso
! = 17 oshtra
! = 18 ocass
! = 19 osoltc
! = 20 orezon
! = 21 otest
! = 22 oeigen
! lsub control variable to determine which part of element
! assembly function is being done.
! lsub = 1 - no longer used
! = 2 - beta*
! = 3 - cons*
! = 4 - ldef*
! = 5 - posw*
! = 6 - theta*
! = 7 - tmarx*
! = 8 - geom*
! magnet control flag for magnetostatic analysis. input data.
! ncycle cycle number. accumulated in osolty.f
! note first time through oasemb.f , ncycle = 0.
! newtnt control flag for permanent copy of newton.
! newton iteration type. input data.
! newton : = 1 full newton raphson
! 2 modified newton raphson
! 3 newton raphson with strain correct.
! 4 direct substitution
! 5 direct substitution followed by n.r.
! 6 direct substitution with line search
! 7 full newton raphson with secant initial stress
! 8 secant method
! 9 full newton raphson with line search
! noshr control flag for calculation interlaminar shears for
! elements 22,45, and 75. input data.
!ees
!
! jactch = 1 or 2 if elements are activated or deactivated
! = 3 if elements are adaptively remeshed or rezoned
! = 0 normally / reset to 0 when assembly is done
! ifricsh = 0 call to fricsh in otest not needed
! = 1 call to fricsh (nodal friction) in otest needed
! iremkin = 0 remove deactivated kinematic boundary conditions
! immediately - only in new input format (this is default)
! = 1 remove deactivated kinematic boundary conditions
! gradually - only in new input format
! iremfor = 0 remove force boundary conditions immediately -
! only in new input format (this is default)
! = 1 remove force boundary conditions gradually -
! only in new input format (this is default)
! ishearp set to 1 if shear panel elements are present in the model
!
! jspf = 0 not in spf loadcase
! > 0 in spf loadcase (jspf=1 during first increment)
! machining = 1 if the metal cutting feature is used, for memory allocation purpose
! = 0 (default) if no metal cutting feature required
!
! jlshell = 1 if there is a shell element in the mesh
! icompsol = 1 if there is a composite solid element in the mesh
! iupblgfo = 1 if follower force for point loads
! jcondir = 1 if contact priority option is used
! nstcrp = 0 (default) steady state creep flag (undocumented feature.
! if not 0, turns off special ncycle = 0 code in radial.f)
! nactive = number of active passes, if =1 then it's not a coupled analysis
! ipassref = reference ipass, if not in a multiphysics pass ipass=ipassref
! icheckmpc = value of mpc-check parameter option
! noline = set to 1 in osolty if no line seacrh should be done in ogetst
! icuring = set to 1 if the curing is included for the heat transfer analysis.
! ishrink = set to 1 if shrinkage strain is included for mechancial analysis.
! ioffsflg = 1 for small displacement beam/shell offsets
! = 2 for large displacement beam/shell offsets
! isetoff = 0 - do not apply beam/shell offsets
! = 1 - apply beam/shell offsets
! ioffsetm = min. value of offset flag
! iharmt = 1 global flag if a coupled analysis contains an harmonic pass
! inc_incdat = flag to record increment number of a new loadcase in incdat.f
! iautspc = flag for AutoSPC option
! ibrake = brake squeal in this increment
! icbush = set to 1 if cbush elements present in model
! istream_input = set to 1 for streaming input calling Marc as library
! iprsinp = set to 1 if pressure input, introduced so other variables
! such as h could be a function of pressure
! ivlsinp = set to 1 if velocity input, introduced so other variables
! such as h could be a function of velocity
! ipin_m = # of beam element with PIN flag
! jgnstr_glb = global control over pre or fast integrated composite shells
! imarc_return = Marc return flag for streaming input control
! iqvcimp = if non-zero, then the number of QVECT boundary conditions
! nqvceid = number of QVECT boundary conditions, where emisivity/absorbtion id entered
! istpnx = 1 if to stop at end of increment
! imicro1 = 1 if micro1 interface is used
! iaxisymm = set to 1 if axisymmetric analysis
! jbreakglue = set to 1 if breaking glued option is used
! iglstif = 1 if ddm and global stiffness matrix formed (sgi solver 6 or solver9)
! jfastasm = 1 do fast assembly using SuperForm code
! iwear = set to 1 if wear model, set to 2 if wear model and coordinates updated
! iwearcf = set to 1 to store nodal coefficient of friction for wear calculation
! imixmeth = set=1 then use nonlinear mixture material - allocate memory
! ielcmadyn = flag for magnetodynamics
! 0 - electromagnetics using newmark beta
! 1 - transient magnetics using backward euler
! idinout = flag to control if inside out elements should be deactivated
! igena_meth = 0 - generalized alpha parameters depend on whether or not contact
! is flagged (dynamic,7)
! 10 - generalized alpha parameters are optimized for a contact
! analysis (dynamic,8)
! 11 - generalized alpha parameters are optimized for an analysis
! without contact (dynamic,8)
! magf_meth = - Method to compute force in magnetostatic - structural
! = 1 - Virtual work method based on finite difference for the force computation
! = 2 - Maxwell stress tensor
! = 3 - Virtual work method based on local derivative for the force computation
! non_assumed = 1 no assumed strain formulation (forced)
! iredoboudry set to 1 if contact boundary needs to be recalculated
! ioffsz0 = 1 if composite are used with reference position.ne.0
! icomplt = 1 global flag if a coupled analysis contains an complex pass
! mesh_dual = 1 two independent meshes are used in magnetodynamic/thermal/structural
! one for magnetodynamic and the other for the remaining passes
! iactrp = 1 in an analysis with global remeshing, include inactive
! rigid bodies on post file
! mgnewton = 1 Use full Newton Raphson iteration for magnetostatic pass
!
! iusedens > 0 if mass density is used in the analysis (dynamics, mass dependent loading)
! igsigd0 = 1 set varselem(igsigd) to zero in next oasemb
! iaem = 1 if marc is called from aem (0 - off - default)
! icosim = 1 if marc is used in co-simulation software (ADAMS-MARC)
! inodels = 1 nodal integration elements 239/240/241 present
! nlharm = 0 harmonic subincrements are linear
! = 1 harmonic subincrements are nonlinear
! iampini = 0 amplitude of previous harmonic subinc is initial estimate (default)
! = 1 zero amplitude is initial estimate
! iphasetr = 1 phase transformation material model is used
!
!***********************************************************************
!$omp threadprivate(/marc_concom/)
!!

424
src/MarcInclude/concom2017
View File

@ -1,424 +0,0 @@
! common block definition file taken from respective MSC.Marc release and reformated to free format
!***********************************************************************
!
! File: concom.cmn
!
! MSC.Marc include file
!
integer(pInt) &
iacous, iasmbl, iautth, ibear, icompl, iconj, icreep, ideva, idyn, idynt,&
ielas, ielcma, ielect, iform, ifour, iharm, ihcps, iheat, iheatt, ihresp,&
ijoule, ilem, ilnmom, iloren, inc, incext, incsub, ipass, iplres, ipois,&
ipoist, irpflo, ismall, ismalt, isoil, ispect, ispnow, istore, iswep, ithcrp,&
itherm, iupblg, iupdat, jacflg, jel, jparks, largst, lfond, loadup, loaduq,&
lodcor, lovl, lsub, magnet, ncycle, newtnt, newton, noshr, linear, ivscpl,&
icrpim, iradrt, ipshft, itshr, iangin, iupmdr, iconjf, jincfl, jpermg, jhour,&
isolvr, jritz, jtable, jshell, jdoubl, jform, jcentr, imini, kautth, iautof,&
ibukty, iassum, icnstd, icnstt, kmakmas, imethvp, iradrte, iradrtp, iupdate, iupdatp,&
ncycnt, marmen , idynme, ihavca, ispf, kmini, imixex, largtt, kdoela, iautofg,&
ipshftp, idntrc, ipore, jtablm, jtablc, isnecma, itrnspo, imsdif, jtrnspo, mcnear,&
imech, imecht, ielcmat, ielectt, magnett, imsdift, noplas, jtabls, jactch, jtablth,&
kgmsto , jpzo, ifricsh, iremkin, iremfor, ishearp, jspf, machining, jlshell, icompsol,&
iupblgfo, jcondir, nstcrp, nactive, ipassref, nstspnt, ibeart, icheckmpc, noline, icuring,&
ishrink, ioffsflg, isetoff, ioffsetm,iharmt, inc_incdat, iautspc, ibrake, icbush, istream_input,&
iprsinp, ivlsinp, ifirst_time,ipin_m, jgnstr_glb, imarc_return,iqvcinp, nqvceid, istpnx, imicro1,&
iaxisymm, jbreakglue,iglstif, jfastasm,iwear, iwearcf, imixmeth, ielcmadyn, idinout, igena_meth,&
magf_meth, non_assumed, iredoboudry, ioffsz0,icomplt, mesh_dual, iactrp, mgnewton, iusedens,igsigd0,&
iaem, icosim, inodels, nlharm, iampini, iphasetr, inonlcl, inonlct, iforminp,ispecerror
dimension :: ideva(60)
integer(pInt) num_concom
parameter(num_concom=249)
common/marc_concom/&
iacous, iasmbl, iautth, ibear, icompl, iconj, icreep, ideva, idyn, idynt,&
ielas, ielcma, ielect, iform, ifour, iharm, ihcps, iheat, iheatt, ihresp,&
ijoule, ilem, ilnmom, iloren, inc, incext, incsub, ipass, iplres, ipois,&
ipoist, irpflo, ismall, ismalt, isoil, ispect, ispnow, istore, iswep, ithcrp,&
itherm, iupblg, iupdat, jacflg, jel, jparks, largst, lfond, loadup, loaduq,&
lodcor, lovl, lsub, magnet, ncycle, newtnt, newton, noshr, linear, ivscpl,&
icrpim, iradrt, ipshft, itshr, iangin, iupmdr, iconjf, jincfl, jpermg, jhour,&
isolvr, jritz, jtable, jshell, jdoubl, jform, jcentr, imini, kautth, iautof,&
ibukty, iassum, icnstd, icnstt, kmakmas, imethvp, iradrte, iradrtp, iupdate, iupdatp,&
ncycnt, marmen, idynme, ihavca, ispf, kmini, imixex, largtt, kdoela, iautofg,&
ipshftp, idntrc, ipore, jtablm, jtablc, isnecma, itrnspo, imsdif, jtrnspo, mcnear,&
imech, imecht, ielcmat, ielectt, magnett, imsdift, noplas, jtabls, jactch, jtablth,&
kgmsto , jpzo, ifricsh, iremkin, iremfor, ishearp, jspf, machining, jlshell, icompsol,&
iupblgfo, jcondir, nstcrp, nactive, ipassref, nstspnt, ibeart, icheckmpc, noline, icuring,&
ishrink, ioffsflg, isetoff, ioffsetm,iharmt, inc_incdat, iautspc, ibrake, icbush, istream_input,&
iprsinp, ivlsinp, ifirst_time,ipin_m, jgnstr_glb, imarc_return,iqvcinp, nqvceid, istpnx, imicro1,&
iaxisymm, jbreakglue,iglstif, jfastasm,iwear, iwearcf, imixmeth, ielcmadyn, idinout, igena_meth,&
magf_meth, non_assumed, iredoboudry, ioffsz0,icomplt, mesh_dual, iactrp, mgnewton, iusedens,igsigd0,&
iaem, icosim, inodels, nlharm, iampini, iphasetr, inonlcl, inonlct, iforminp,ispecerror
!
! comments of variables:
!
! iacous Control flag for acoustic analysis. Input data.
! iacous=1 modal acoustic analysis.
! iacous=2 harmonic acoustic-structural analysis.
! iasmbl Control flag to indicate that operator matrix should be
! recalculated.
! iautth Control flag for AUTO THERM option.
! ibear Control flag for bearing analysis. Input data.
! icompl Control variable to indicate that a complex analysis is
! being performed. Either a Harmonic analysis with damping,
! or a harmonic electro-magnetic analysis. Input data.
! iconj Flag for EBE conjugate gradient solver (=solver 1, retired)
! Also used for VKI iterative solver.
! icreep Control flag for creep analysis. Input data.
! ideva(60) - debug print out flag
! 1 print element stiffness matrices, mass matrix
! 2 output matrices used in tying
! 3 force the solution of a nonpositive definite matrix
! 4 print info of connections to each node
! 5 info of gap convergence, internal heat generated, contact
! touching and separation
! 6 nodal value array during rezoning
! 7 tying info in CONRAD GAP option, fluid element numbers in
! CHANNEL option
! 8 output incremental displacements in local coord. system
! 9 latent heat output
! 10 stress-strain in local coord. system
! 11 additional info on interlaminar stress
! 12 output right hand side and solution vector
! 13 info of CPU resources used and memory available on NT
! 14 info of mesh adaption process, 2D outline information
! info of penetration checking for remeshing
! save .fem files after afmesh3d meshing
! 15 surface energy balance flag
! 16 print info regarding pyrolysis
! 17 print info of "streamline topology"
! 18 print mesh data changes after remeshing
! 19 print material flow stress data read in from *.mat file
! if unit flag is on, print out flow stress after conversion
! 20 print information on table input
! 21 print out information regarding kinematic boundary conditions
! 22 print out information regarding dist loads, point loads, film
! and foundations
! 23 print out information about automatic domain decomposition
! 24 print out iteration information in SuperForm status report file
! 25 print out information for ablation
! 26 print out information for films - Table input
! 27 print out the tying forces
! 28 print out for CASI solver, convection,
! 29 DDM single file debug printout
! 30 print out cavity debug info
! 31 print out welding related info
! 32 prints categorized DDM memory usage
! 33 print out the cutting info regarding machining feature
! 34 print out the list of quantities which can be defined via a table
! and for each quantity the supported independent variables
! 35 print out detailed coupling region info
! 36 print out solver debug info level 1 (Least Detailed)
! 37 print out solver debug info level 1 (Medium Detailed)
! 38 print out solver debug info level 1 (Very Detailed)
! 39 print detailed memory allocation info
! 40 print out marc-adams debug info
! 41 output rezone mapping post file for debugging
! 42 output post file after calling oprofos() for debugging
! 43 debug printout for vcct
! 44 debug printout for progressive failure
! 45 print out automatically generated midside node coordinates (arecrd)
! 46 print out message about routine and location, where the ibort is raised (ibort_inc)
! 47 print out summary message of element variables on a
! group-basis after all the automatic changes have been
! made (em_ellibp)
! 48 Automatically generate check results based on max and min vals.
! These vals are stored in the checkr file, which is inserted
! into the *dat file by the generate_check_results script from /marc/tools
! 49 Automatically generate check results based on the real calculated values
! at the sppecified check result locations.
! These vals are stored in the checkr file, which is inserted
! into the *dat file by the update_check_results script from /marc/tools
! 50 generate a file containing the resistance or capacity matrix;
! this file can be used to compare results with a reference file
! 51 print out detailed information for segment-to-segment contact
! 52 print out detailed relative displacement information
! for uniaxial sliding contact
! 53 print out detailed sliding direction information for
! uniaxial sliding contact
! 54 print out detailed information for edges attached to a curve
! 55 print information related to viscoelasticity calculations
! 56 print out detailed information for element coloring for multithreading
! 57 print out extra overheads due to multi-threading.
! These overhead includes (i) time and (ii) memory.
! The memory report will be summed over all the children.
!
!
! 58 debug output for ELSTO usage
!
! idyn Control flag for dynamics. Input data.
! 1 = eigenvalue extraction and / or modal superposition
! 2 = Newmark Beta and Single Step Houbolt (ssh with idynme=1)
! 3 = Houbolt
! 4 = Central difference
! 5 = Newer central difference
! idynt Copy of idyn at begining of increment
! ielas Control flag for ELASTIC analysis. Input data.
! Set by user or automatically turned on by Fourier option.
! Implies that each load case is treated separately.
! In Adaptive meshing analysis , forces re-analysis until
! convergence obtained.
! Also seriously misused to indicate no convergence.
! = 1 elastic option with fourier analysis
! = 2 elastic option without fourier analysis
! =-1 no convergence in recycles or max # increments reached
! Set to 1 if ELASTIC or SUBSTRUC parameter cards are used,
! or if fourier option is used.
! Then set to 2 if not fourier analysis.
! ielcma Control flag for electromagnetic analysis. Input data.
! ielcma = 1 Harmonic formulation
! ielcma = 2 Transient formulation
! ielect Control flag for electrostatic option. Input data.
! iform Control flag indicating that contact will be performed.
! ifour Control flag for Fourier analysis.
! 0 = Odd and even terms.
! 1 = symmetric (cosine) terms
! 2 = antisymmetric (sine) terms.
! iharm Control flag to indicate that a harmonic analysis will
! be performed. May change between passes.
! ihcps Control flag for coupled thermal - stress analysis.
! iheat Control flag for heat transfer analysis. Input data.
! iheatt Permanent control flag for heat transfer analysis.
! Note in coupled analysis iheatt will remain as one,
! but iheat will be zero in stress pass.
! ihresp Control flag to indicate to perform a harmonic subincrement.
! ijoule Control flag for Joule heating.
! ilem Control flag to determin which vector is to be transformed.
! Control flag to see where one is:
! ilem = 1 - elem.f
! ilem = 2 - initst.f
! ilem = 3 - pressr.f
! ilem = 3 - fstif.f
! ilem = 4 - jflux.f
! ilem = 4 - strass.f
! ilem = 5 - mass.f
! ilem = 5 - osolty.f
! ilnmom Control flag for soil - pore pressure calculation. Input data.
! ilnmom = 0 - perform only pore pressure calculation.
! = 1 - couples pore pressure - displacement analysis
! iloren Control flag for DeLorenzi J-Integral evaluation. Input data.
! inc Increment number.
! incext Control flag indicating that currently working on a
! subincrement.
! Could be due to harmonics , damping component (bearing),
! stiffness component (bearing), auto therm creep or
! old viscoplaticity
! incsub Sub-increment number.
! ipass Control flag for which part of coupled analysis.
! ipass = -1 - reset to base values
! ipass = 0 - do nothing
! ipass = 1 - stress part
! ipass = 2 - heat transfer part
! iplres Flag indicating that either second matrix is stored.
! dynamic analysis - mass matrix
! heat transfer - specific heat matrix
! buckle - initial stress stiffness
! ipois Control flag indicating Poisson type analysis
! ipois = 1 for heat transfer
! = 1 for heat transfer part of coupled
! = 1 for bearing
! = 1 for electrostatic
! = 1 for magnetostatic
! ipoist Permanent copy of ipois. In coupled analysis , ipois = 0
! in stress portion, yet ipoist will still =1.
! irpflo global flag for rigid plastic flow analysis
! = 1 eularian formulation
! = 2 regular formulation; rigid material present in the analysis
! ismall control flag to indicate small displacement analysis. input data.
! ismall = 0 - large disp included.
! ismall = 1 - small displacement.
! the flag is changing between passes.
! ismalt permanent copy of ismall . in heat transfer portion of
! coupled analysis ismall =0 , but ismalt remains the same.
! isoil control flag indicating that soil / pore pressure
! calculation . input data.
! ispect control flag for response spectrum calculation. input data.
! ispnow control flag to indicate to perform a spectrum response
! calculation now.
! istore store stresses flag.
! istore = 0 in elem.f and if first pass of creep
! convergence checking in ogetst.f
! or harmonic analysis or thruc.f if not
! converged.
! iswep control flag for eigenvalue analysis.
! iswep=1 - go do extraction process
! ithcrp control flag for auto therm creep option. input data.
! itherm control flag for either temperature dependent material
! properties and/or thermal loads.
! iupblg control flag for follower force option. input data.
! iupdat control flag for update lagrange option for current element.
! jacflg control flag for lanczos iteration method. input data.
! jel control flag indicating that total load applied in
! increment, ignore previous solution.
! jel = 1 in increment 0
! = 1 if elastic or fourier
! = 1 in subincrements with elastic and adaptive
! jparks control flag for j integral by parks method. input data.
! largst control flag for finite strain plasticity. input data.
! lfond control variable that indicates if doing elastic
! foundation or film calculation. influences whether
! this is volumetric or surface integration.
! loadup control flag that indicates that nonlinearity occurred
! during previous increment.
! loaduq control flag that indicates that nonlinearity occurred.
! lodcor control flag for switching on the residual load correction.
! notice in input stage lodcor=0 means no loadcor,
! after omarc lodcor=1 means no loadcor
! lovl control flag for determining which "overlay" is to
! be called from ellib.
! lovl = 1 omarc
! = 2 oaread
! = 3 opress
! = 4 oasemb
! = 5 osolty
! = 6 ogetst
! = 7 oscinc
! = 8 odynam
! = 9 opmesh
! = 10 omesh2
! = 11 osetz
! = 12 oass
! = 13 oincdt
! = 14 oasmas
! = 15 ofluas
! = 16 ofluso
! = 17 oshtra
! = 18 ocass
! = 19 osoltc
! = 20 orezon
! = 21 otest
! = 22 oeigen
! lsub control variable to determine which part of element
! assembly function is being done.
! lsub = 1 - no longer used
! = 2 - beta*
! = 3 - cons*
! = 4 - ldef*
! = 5 - posw*
! = 6 - theta*
! = 7 - tmarx*
! = 8 - geom*
! magnet control flag for magnetostatic analysis. input data.
! ncycle cycle number. accumulated in osolty.f
! note first time through oasemb.f , ncycle = 0.
! newtnt control flag for permanent copy of newton.
! newton iteration type. input data.
! newton : = 1 full newton raphson
! 2 modified newton raphson
! 3 newton raphson with strain correct.
! 4 direct substitution
! 5 direct substitution followed by n.r.
! 6 direct substitution with line search
! 7 full newton raphson with secant initial stress
! 8 secant method
! 9 full newton raphson with line search
! noshr control flag for calculation interlaminar shears for
! elements 22,45, and 75. input data.
!ees
!
! jactch = 1 or 2 if elements are activated or deactivated
! = 3 if elements are adaptively remeshed or rezoned
! = 0 normally / reset to 0 when assembly is done
! ifricsh = 0 call to fricsh in otest not needed
! = 1 call to fricsh (nodal friction) in otest needed
! iremkin = 0 remove deactivated kinematic boundary conditions
! immediately - only in new input format (this is default)
! = 1 remove deactivated kinematic boundary conditions
! gradually - only in new input format
! iremfor = 0 remove force boundary conditions immediately -
! only in new input format (this is default)
! = 1 remove force boundary conditions gradually -
! only in new input format (this is default)
! ishearp set to 1 if shear panel elements are present in the model
!
! jspf = 0 not in spf loadcase
! > 0 in spf loadcase (jspf=1 during first increment)
! machining = 1 if the metal cutting feature is used, for memory allocation purpose
! = 0 (default) if no metal cutting feature required
!
! jlshell = 1 if there is a shell element in the mesh
! icompsol = 1 if there is a composite solid element in the mesh
! iupblgfo = 1 if follower force for point loads
! jcondir = 1 if contact priority option is used
! nstcrp = 0 (default) steady state creep flag (undocumented feature.
! if not 0, turns off special ncycle = 0 code in radial.f)
! nactive = number of active passes, if =1 then it's not a coupled analysis
! ipassref = reference ipass, if not in a multiphysics pass ipass=ipassref
! icheckmpc = value of mpc-check parameter option
! noline = set to 1 in osolty if no line seacrh should be done in ogetst
! icuring = set to 1 if the curing is included for the heat transfer analysis.
! ishrink = set to 1 if shrinkage strain is included for mechancial analysis.
! ioffsflg = 1 for small displacement beam/shell offsets
! = 2 for large displacement beam/shell offsets
! isetoff = 0 - do not apply beam/shell offsets
! = 1 - apply beam/shell offsets
! ioffsetm = min. value of offset flag
! iharmt = 1 global flag if a coupled analysis contains an harmonic pass
! inc_incdat = flag to record increment number of a new loadcase in incdat.f
! iautspc = flag for AutoSPC option
! ibrake = brake squeal in this increment
! icbush = set to 1 if cbush elements present in model
! istream_input = set to 1 for streaming input calling Marc as library
! iprsinp = set to 1 if pressure input, introduced so other variables
! such as h could be a function of pressure
! ivlsinp = set to 1 if velocity input, introduced so other variables
! such as h could be a function of velocity
! ipin_m = # of beam element with PIN flag
! jgnstr_glb = global control over pre or fast integrated composite shells
! imarc_return = Marc return flag for streaming input control
! iqvcimp = if non-zero, then the number of QVECT boundary conditions
! nqvceid = number of QVECT boundary conditions, where emisivity/absorbtion id entered
! istpnx = 1 if to stop at end of increment
! imicro1 = 1 if micro1 interface is used
! iaxisymm = set to 1 if axisymmetric analysis
! jbreakglue = set to 1 if breaking glued option is used
! iglstif = 1 if ddm and global stiffness matrix formed (sgi solver 6 or solver9)
! jfastasm = 1 do fast assembly using SuperForm code
! iwear = set to 1 if wear model, set to 2 if wear model and coordinates updated
! iwearcf = set to 1 to store nodal coefficient of friction for wear calculation
! imixmeth = set=1 then use nonlinear mixture material - allocate memory
! ielcmadyn = flag for magnetodynamics
! 0 - electromagnetics using newmark beta
! 1 - transient magnetics using backward euler
! idinout = flag to control if inside out elements should be deactivated
! igena_meth = 0 - generalized alpha parameters depend on whether or not contact
! is flagged (dynamic,7)
! 10 - generalized alpha parameters are optimized for a contact
! analysis (dynamic,8)
! 11 - generalized alpha parameters are optimized for an analysis
! without contact (dynamic,8)
! magf_meth = - Method to compute force in magnetostatic - structural
! = 1 - Virtual work method based on finite difference for the force computation
! = 2 - Maxwell stress tensor
! = 3 - Virtual work method based on local derivative for the force computation
! non_assumed = 1 no assumed strain formulation (forced)
! iredoboudry set to 1 if contact boundary needs to be recalculated
! ioffsz0 = 1 if composite are used with reference position.ne.0
! icomplt = 1 global flag if a coupled analysis contains an complex pass
! mesh_dual = 1 two independent meshes are used in magnetodynamic/thermal/structural
! one for magnetodynamic and the other for the remaining passes
! iactrp = 1 in an analysis with global remeshing, include inactive
! rigid bodies on post file
! mgnewton = 1 Use full Newton Raphson iteration for magnetostatic pass
!
! iusedens > 0 if mass density is used in the analysis (dynamics, mass dependent loading)
! igsigd0 = 1 set varselem(igsigd) to zero in next oasemb
! iaem = 1 if marc is called from aem (0 - off - default)
! icosim = 1 if marc is used in co-simulation software (ADAMS-MARC)
! inodels = 1 nodal integration elements 239/240/241 present
! nlharm = 0 harmonic subincrements are linear
! = 1 harmonic subincrements are nonlinear
! iampini = 0 amplitude of previous harmonic subinc is initial estimate (default)
! = 1 zero amplitude is initial estimate
! iphasetr = 1 phase transformation material model is used
! iforminp flag indicating that contact is switched on via the CONTACT
! option in the input file (as opposed to the case that contact
! is switched on internally due to cyclic symmetry or model
! section creation)
! ispecerror = a+10*b (only for spectrum response analysis with missing mass option)
! a=0 or a=1 (modal shape with non-zero shift)
! b=0 or b=1 (recover with new assembly of stiffness matrix)
!
!***********************************************************************
!$omp threadprivate(/marc_concom/)
!!

66
src/MarcInclude/creeps2016
View File

@ -1,66 +0,0 @@
! common block definition file taken from respective MSC.Marc release and reformated to free format
!***********************************************************************
!
! File: creeps.cmn
!
! MSC.Marc include file
!
real(pReal) cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b
integer(pInt) icfte,icfst,icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,&
icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
real(pReal) time_beg_lcase,time_beg_inc,fractol,time_beg_pst
real(pReal) fraction_donn,timinc_ol2
!
integer(pInt) num_creepsr,num_creepsi,num_creeps2r
parameter(num_creepsr=7)
parameter(num_creepsi=17)
parameter(num_creeps2r=6)
common/marc_creeps/cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b,icfte,icfst,&
icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
common/marc_creeps2/time_beg_lcase,time_beg_inc,fractol,time_beg_pst,fraction_donn,timinc_ol2
!
! cptim Total time at begining of increment.
! timinc Incremental time for this step.
! icfte Local copy number of slopes of creep strain rate function
! versus temperature. Is -1 if exponent law used.
! icfst Local copy number of slopes of creep strain rate function
! versus equivalent stress. Is -1 if exponent law used.
! icfeq Local copy number of slopes of creep strain rate function
! versus equivalent strain. Is -1 if exponent law used.
! icftm Local copy number of slopes of creep strain rate function
! versus time. Is -1 if exponent law used.
! icetem Element number that needs to be checked for creep convergence
! or, if negative, the number of elements that need to
! be checked. In the latter case the elements to check
! are stored in ielcp.
! mcreep Maximum nuber of iterations for explicit creep.
! jcreep Counter of number of iterations for explicit creep
! procedure. jcreep must be .le. mcreep
! icpa Pointer to constant in creep strain rate expression.
! icftmp Pointer to temperature dependent creep strain rate data.
! icfstr Pointer to equivalent stress dependent creep strain rate data.
! icfqcp Pointer to equivalent creep strain dependent creep strain
! rate data.
! icfcpm Pointer to equivalent creep strain rate dependent
! creep strain rate data.
! icrppr Permanent copy of icreep
! icrcha Control flag for creep convergence checking , if set to
! 1 then testing on absolute change in stress and creep
! strain, not relative testing. Input data.
! icpb Pointer to storage of material id cross reference numbers.
! iicpmt
! iicpa Pointer to constant in creep strain rate expression
!
! time_beg_lcase time at the beginning of the current load case
! time_beg_inc time at the beginning of the current increment
! fractol fraction of loadcase or increment time when we
! consider it to be finished
! time_beg_pst time corresponding to first increment to be
! read in from thermal post file for auto step
!
! timinc_old Time step of the previous increment
!
!***********************************************************************
!!$omp threadprivate(/marc_creeps/)
!!$omp threadprivate(/marc_creeps2/)
!!

66
src/MarcInclude/creeps2017
View File

@ -1,66 +0,0 @@
! common block definition file taken from respective MSC.Marc release and reformated to free format
!***********************************************************************
!
! File: creeps.cmn
!
! MSC.Marc include file
!
real(pReal) cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b
integer(pInt) icfte,icfst,icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,&
icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
real(pReal) time_beg_lcase,time_beg_inc,fractol,time_beg_pst
real(pReal) fraction_donn,timinc_ol2
!
integer(pInt) num_creepsr,num_creepsi,num_creeps2r
parameter(num_creepsr=7)
parameter(num_creepsi=17)
parameter(num_creeps2r=6)
common/marc_creeps/cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b,icfte,icfst,&
icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
common/marc_creeps2/time_beg_lcase,time_beg_inc,fractol,time_beg_pst,fraction_donn,timinc_ol2
!
! cptim Total time at begining of increment.
! timinc Incremental time for this step.
! icfte Local copy number of slopes of creep strain rate function
! versus temperature. Is -1 if exponent law used.
! icfst Local copy number of slopes of creep strain rate function
! versus equivalent stress. Is -1 if exponent law used.
! icfeq Local copy number of slopes of creep strain rate function
! versus equivalent strain. Is -1 if exponent law used.
! icftm Local copy number of slopes of creep strain rate function
! versus time. Is -1 if exponent law used.
! icetem Element number that needs to be checked for creep convergence
! or, if negative, the number of elements that need to
! be checked. In the latter case the elements to check
! are stored in ielcp.
! mcreep Maximum nuber of iterations for explicit creep.
! jcreep Counter of number of iterations for explicit creep
! procedure. jcreep must be .le. mcreep
! icpa Pointer to constant in creep strain rate expression.
! icftmp Pointer to temperature dependent creep strain rate data.
! icfstr Pointer to equivalent stress dependent creep strain rate data.
! icfqcp Pointer to equivalent creep strain dependent creep strain
! rate data.
! icfcpm Pointer to equivalent creep strain rate dependent
! creep strain rate data.
! icrppr Permanent copy of icreep
! icrcha Control flag for creep convergence checking , if set to
! 1 then testing on absolute change in stress and creep
! strain, not relative testing. Input data.
! icpb Pointer to storage of material id cross reference numbers.
! iicpmt
! iicpa Pointer to constant in creep strain rate expression
!
! time_beg_lcase time at the beginning of the current load case
! time_beg_inc time at the beginning of the current increment
! fractol fraction of loadcase or increment time when we
! consider it to be finished
! time_beg_pst time corresponding to first increment to be
! read in from thermal post file for auto step
!
! timinc_old Time step of the previous increment
!
!***********************************************************************
!!$omp threadprivate(/marc_creeps/)
!!$omp threadprivate(/marc_creeps2/)
!!

14
src/commercialFEM_fileList.f90
View File

@ -9,10 +9,6 @@
#include "list.f90"
#include "future.f90"
#include "config.f90"
#ifdef DAMASKHDF5
#include "HDF5_utilities.f90"
#include "results.f90"
#endif
#include "math.f90"
#include "quaternions.f90"
#include "Lambert.f90"
@ -26,6 +22,10 @@
#ifdef Marc4DAMASK
#include "mesh_marc.f90"
#endif
#ifdef DAMASK_HDF5
#include "HDF5_utilities.f90"
#include "results.f90"
#endif
#include "material.f90"
#include "lattice.f90"
#include "source_thermal_dissipation.f90"
@ -46,9 +46,7 @@
#include "plastic_nonlocal.f90"
#include "constitutive.f90"
#include "crystallite.f90"
#include "homogenization_none.f90"
#include "homogenization_isostrain.f90"
#include "homogenization_RGC.f90"
#include "homogenization_mech_RGC.f90"
#include "thermal_isothermal.f90"
#include "thermal_adiabatic.f90"
#include "thermal_conduction.f90"
@ -56,4 +54,6 @@
#include "damage_local.f90"
#include "damage_nonlocal.f90"
#include "homogenization.f90"
#include "homogenization_mech_none.f90"
#include "homogenization_mech_isostrain.f90"
#include "CPFEM.f90"

11
src/config.f90
View File

@ -231,15 +231,21 @@ end function read_materialConfig
!--------------------------------------------------------------------------------------------------
subroutine parse_materialConfig(sectionNames,part,line, &
fileContent)
use prec, only: &
pStringLen
use IO, only: &
IO_intOut
implicit none
character(len=64), allocatable, dimension(:), intent(out) :: sectionNames
type(tPartitionedStringList), allocatable, dimension(:), intent(inout) :: part
character(len=pStringLen), intent(inout) :: line
character(len=pStringLen), dimension(:), intent(in) :: fileContent
integer, allocatable, dimension(:) :: partPosition ! position of [] tags + last line in section
integer, allocatable, dimension(:) :: partPosition !< position of [] tags + last line in section
integer :: i, j
logical :: echo
character(len=pStringLen) :: section_ID
echo = .false.
@ -263,7 +269,8 @@ subroutine parse_materialConfig(sectionNames,part,line, &
partPosition = [partPosition, i] ! needed when actually storing content
do i = 1, size(partPosition) -1
sectionNames(i) = trim(adjustl(IO_getTag(fileContent(partPosition(i)),'[',']')))
write(section_ID,'('//IO_intOut(size(partPosition))//')') i
sectionNames(i) = trim(section_ID)//'_'//trim(adjustl(IO_getTag(fileContent(partPosition(i)),'[',']')))
do j = partPosition(i) + 1, partPosition(i+1) -1
call part(i)%add(trim(adjustl(fileContent(j))))
enddo

135
src/constitutive.f90
View File

@ -9,7 +9,7 @@ module constitutive
implicit none
private
integer(pInt), public, protected :: &
integer, public, protected :: &
constitutive_plasticity_maxSizePostResults, &
constitutive_plasticity_maxSizeDotState, &
constitutive_source_maxSizePostResults, &
@ -37,7 +37,7 @@ contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates arrays pointing to array of the various constitutive modules
!--------------------------------------------------------------------------------------------------
subroutine constitutive_init()
subroutine constitutive_init
use prec, only: &
pReal
use debug, only: &
@ -50,8 +50,7 @@ subroutine constitutive_init()
IO_write_jobFile
use config, only: &
material_Nphase, &
phase_name, &
config_deallocate
phase_name
use material, only: &
material_phase, &
phase_plasticity, &
@ -111,14 +110,14 @@ subroutine constitutive_init()
use kinematics_thermal_expansion
implicit none
integer(pInt), parameter :: FILEUNIT = 204_pInt
integer(pInt) :: &
integer, parameter :: FILEUNIT = 204
integer :: &
o, & !< counter in output loop
ph, & !< counter in phase loop
s, & !< counter in source loop
ins !< instance of plasticity/source
integer(pInt), dimension(:,:), pointer :: thisSize
integer, dimension(:,:), pointer :: thisSize
character(len=64), dimension(:,:), pointer :: thisOutput
character(len=32) :: outputName !< name of output, intermediate fix until HDF5 output is ready
logical :: knownPlasticity, knownSource, nonlocalConstitutionPresent
@ -149,15 +148,13 @@ subroutine constitutive_init()
if (any(phase_kinematics == KINEMATICS_slipplane_opening_ID)) call kinematics_slipplane_opening_init
if (any(phase_kinematics == KINEMATICS_thermal_expansion_ID)) call kinematics_thermal_expansion_init
call config_deallocate('material.config/phase')
write(6,'(/,a)') ' <<<+- constitutive init -+>>>'
mainProcess: if (worldrank == 0) then
!--------------------------------------------------------------------------------------------------
! write description file for constitutive output
call IO_write_jobFile(FILEUNIT,'outputConstitutive')
PhaseLoop: do ph = 1_pInt,material_Nphase
PhaseLoop: do ph = 1,material_Nphase
activePhase: if (any(material_phase == ph)) then
ins = phase_plasticityInstance(ph)
knownPlasticity = .true. ! assume valid
@ -197,14 +194,14 @@ subroutine constitutive_init()
if (knownPlasticity) then
write(FILEUNIT,'(a)') '(plasticity)'//char(9)//trim(outputName)
if (phase_plasticity(ph) /= PLASTICITY_NONE_ID) then
OutputPlasticityLoop: do o = 1_pInt,size(thisOutput(:,ins))
if(len(trim(thisOutput(o,ins))) > 0_pInt) &
OutputPlasticityLoop: do o = 1,size(thisOutput(:,ins))
if(len(trim(thisOutput(o,ins))) > 0) &
write(FILEUNIT,'(a,i4)') trim(thisOutput(o,ins))//char(9),thisSize(o,ins)
enddo OutputPlasticityLoop
endif
endif
SourceLoop: do s = 1_pInt, phase_Nsources(ph)
SourceLoop: do s = 1, phase_Nsources(ph)
knownSource = .true. ! assume valid
sourceType: select case (phase_source(s,ph))
case (SOURCE_thermal_dissipation_ID) sourceType
@ -242,8 +239,8 @@ subroutine constitutive_init()
end select sourceType
if (knownSource) then
write(FILEUNIT,'(a)') '(source)'//char(9)//trim(outputName)
OutputSourceLoop: do o = 1_pInt,size(thisOutput(:,ins))
if(len(trim(thisOutput(o,ins))) > 0_pInt) &
OutputSourceLoop: do o = 1,size(thisOutput(:,ins))
if(len(trim(thisOutput(o,ins))) > 0) &
write(FILEUNIT,'(a,i4)') trim(thisOutput(o,ins))//char(9),thisSize(o,ins)
enddo OutputSourceLoop
endif
@ -253,17 +250,17 @@ subroutine constitutive_init()
close(FILEUNIT)
endif mainProcess
constitutive_plasticity_maxSizeDotState = 0_pInt
constitutive_plasticity_maxSizePostResults = 0_pInt
constitutive_source_maxSizeDotState = 0_pInt
constitutive_source_maxSizePostResults = 0_pInt
constitutive_plasticity_maxSizeDotState = 0
constitutive_plasticity_maxSizePostResults = 0
constitutive_source_maxSizeDotState = 0
constitutive_source_maxSizePostResults = 0
PhaseLoop2:do ph = 1_pInt,material_Nphase
PhaseLoop2:do ph = 1,material_Nphase
!--------------------------------------------------------------------------------------------------
! partition and inititalize state
plasticState(ph)%partionedState0 = plasticState(ph)%state0
plasticState(ph)%state = plasticState(ph)%partionedState0
forall(s = 1_pInt:phase_Nsources(ph))
forall(s = 1:phase_Nsources(ph))
sourceState(ph)%p(s)%partionedState0 = sourceState(ph)%p(s)%state0
sourceState(ph)%p(s)%state = sourceState(ph)%p(s)%partionedState0
end forall
@ -302,7 +299,7 @@ function constitutive_homogenizedC(ipc,ip,el)
implicit none
real(pReal), dimension(6,6) :: constitutive_homogenizedC
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
@ -341,14 +338,14 @@ subroutine constitutive_microstructure(Fe, Fp, ipc, ip, el)
plastic_disloUCLA_dependentState
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
real(pReal), intent(in), dimension(3,3) :: &
Fe, & !< elastic deformation gradient
Fp !< plastic deformation gradient
integer(pInt) :: &
integer :: &
ho, & !< homogenization
tme, & !< thermal member position
instance, of
@ -412,7 +409,7 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
plastic_nonlocal_LpAndItsTangent
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
@ -428,10 +425,10 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
dLp_dMp !< derivative of Lp with respect to Mandel stress
real(pReal), dimension(3,3) :: &
Mp !< Mandel stress work conjugate with Lp
integer(pInt) :: &
integer :: &
ho, & !< homogenization
tme !< thermal member position
integer(pInt) :: &
integer :: &
i, j, instance, of
ho = material_homogenizationAt(el)
@ -519,7 +516,7 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
kinematics_thermal_expansion_LiAndItsTangent
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
@ -541,7 +538,7 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
my_dLi_dS
real(pReal) :: &
detFi
integer(pInt) :: &
integer :: &
k, i, j, &
instance, of
@ -562,7 +559,7 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
Li = Li + my_Li
dLi_dS = dLi_dS + my_dLi_dS
KinematicsLoop: do k = 1_pInt, phase_Nkinematics(material_phase(ipc,ip,el))
KinematicsLoop: do k = 1, phase_Nkinematics(material_phase(ipc,ip,el))
kinematicsType: select case (phase_kinematics(k,material_phase(ipc,ip,el)))
case (KINEMATICS_cleavage_opening_ID) kinematicsType
call kinematics_cleavage_opening_LiAndItsTangent(my_Li, my_dLi_dS, S, ipc, ip, el)
@ -583,7 +580,7 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
Li = matmul(matmul(Fi,Li),FiInv)*detFi !< push forward to intermediate configuration
temp_33 = matmul(FiInv,Li)
do i = 1_pInt,3_pInt; do j = 1_pInt,3_pInt
do i = 1,3; do j = 1,3
dLi_dS(1:3,1:3,i,j) = matmul(matmul(Fi,dLi_dS(1:3,1:3,i,j)),FiInv)*detFi
dLi_dFi(1:3,1:3,i,j) = dLi_dFi(1:3,1:3,i,j) + Li*FiInv(j,i)
dLi_dFi(1:3,i,1:3,j) = dLi_dFi(1:3,i,1:3,j) + math_I3*temp_33(j,i) + Li*FiInv(j,i)
@ -612,22 +609,22 @@ pure function constitutive_initialFi(ipc, ip, el)
kinematics_thermal_expansion_initialStrain
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
real(pReal), dimension(3,3) :: &
constitutive_initialFi !< composite initial intermediate deformation gradient
integer(pInt) :: &
integer :: &
k !< counter in kinematics loop
integer(pInt) :: &
integer :: &
phase, &
homog, offset
constitutive_initialFi = math_I3
phase = material_phase(ipc,ip,el)
KinematicsLoop: do k = 1_pInt, phase_Nkinematics(phase) !< Warning: small initial strain assumption
KinematicsLoop: do k = 1, phase_Nkinematics(phase) !< Warning: small initial strain assumption
kinematicsType: select case (phase_kinematics(k,phase))
case (KINEMATICS_thermal_expansion_ID) kinematicsType
homog = material_homogenizationAt(el)
@ -650,7 +647,7 @@ subroutine constitutive_SandItsTangents(S, dS_dFe, dS_dFi, Fe, Fi, ipc, ip, el)
pReal
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
@ -691,7 +688,7 @@ subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
STIFFNESS_DEGRADATION_damage_ID
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
@ -705,19 +702,19 @@ subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
real(pReal), dimension(3,3) :: E
real(pReal), dimension(3,3,3,3) :: C
integer(pInt) :: &
integer :: &
ho, & !< homogenization
d !< counter in degradation loop
integer(pInt) :: &
integer :: &
i, j
ho = material_homogenizationAt(el)
C = math_66toSym3333(constitutive_homogenizedC(ipc,ip,el))
DegradationLoop: do d = 1_pInt, phase_NstiffnessDegradations(material_phase(ipc,ip,el))
DegradationLoop: do d = 1, phase_NstiffnessDegradations(material_phase(ipc,ip,el))
degradationType: select case(phase_stiffnessDegradation(d,material_phase(ipc,ip,el)))
case (STIFFNESS_DEGRADATION_damage_ID) degradationType
C = C * damage(ho)%p(damageMapping(ho)%p(ip,el))**2_pInt
C = C * damage(ho)%p(damageMapping(ho)%p(ip,el))**2
end select degradationType
enddo DegradationLoop
@ -725,7 +722,7 @@ subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
S = math_mul3333xx33(C,matmul(matmul(transpose(Fi),E),Fi)) !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration
dS_dFe = 0.0_pReal
forall (i=1_pInt:3_pInt, j=1_pInt:3_pInt)
forall (i=1:3, j=1:3)
dS_dFe(i,j,1:3,1:3) = &
matmul(Fe,matmul(matmul(Fi,C(i,j,1:3,1:3)),transpose(Fi))) !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko
dS_dFi(i,j,1:3,1:3) = 2.0_pReal*matmul(matmul(E,Fi),C(i,j,1:3,1:3)) !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
@ -790,7 +787,7 @@ subroutine constitutive_collectDotState(S, FeArray, Fi, FpArray, subdt, ipc, ip,
source_thermal_externalheat_dotState
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
@ -805,7 +802,7 @@ subroutine constitutive_collectDotState(S, FeArray, Fi, FpArray, subdt, ipc, ip,
S !< 2nd Piola Kirchhoff stress (vector notation)
real(pReal), dimension(3,3) :: &
Mp
integer(pInt) :: &
integer :: &
ho, & !< homogenization
tme, & !< thermal member position
i, & !< counter in source loop
@ -848,7 +845,7 @@ subroutine constitutive_collectDotState(S, FeArray, Fi, FpArray, subdt, ipc, ip,
subdt,ip,el)
end select plasticityType
SourceLoop: do i = 1_pInt, phase_Nsources(material_phase(ipc,ip,el))
SourceLoop: do i = 1, phase_Nsources(material_phase(ipc,ip,el))
sourceType: select case (phase_source(i,material_phase(ipc,ip,el)))
@ -900,7 +897,7 @@ subroutine constitutive_collectDeltaState(S, Fe, Fi, ipc, ip, el)
source_damage_isoBrittle_deltaState
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
@ -910,7 +907,7 @@ subroutine constitutive_collectDeltaState(S, Fe, Fi, ipc, ip, el)
Fi !< intermediate deformation gradient
real(pReal), dimension(3,3) :: &
Mp
integer(pInt) :: &
integer :: &
i, &
instance, of
@ -928,7 +925,7 @@ subroutine constitutive_collectDeltaState(S, Fe, Fi, ipc, ip, el)
end select plasticityType
sourceLoop: do i = 1_pInt, phase_Nsources(material_phase(ipc,ip,el))
sourceLoop: do i = 1, phase_Nsources(material_phase(ipc,ip,el))
sourceType: select case (phase_source(i,material_phase(ipc,ip,el)))
@ -994,7 +991,7 @@ function constitutive_postResults(S, Fi, ipc, ip, el)
source_damage_anisoDuctile_postResults
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
@ -1007,9 +1004,9 @@ function constitutive_postResults(S, Fi, ipc, ip, el)
S !< 2nd Piola Kirchhoff stress
real(pReal), dimension(3,3) :: &
Mp !< Mandel stress
integer(pInt) :: &
integer :: &
startPos, endPos
integer(pInt) :: &
integer :: &
ho, & !< homogenization
tme, & !< thermal member position
i, of, instance !< counter in source loop
@ -1021,7 +1018,7 @@ function constitutive_postResults(S, Fi, ipc, ip, el)
ho = material_homogenizationAt(el)
tme = thermalMapping(ho)%p(ip,el)
startPos = 1_pInt
startPos = 1
endPos = plasticState(material_phase(ipc,ip,el))%sizePostResults
of = phasememberAt(ipc,ip,el)
@ -1054,8 +1051,8 @@ function constitutive_postResults(S, Fi, ipc, ip, el)
end select plasticityType
SourceLoop: do i = 1_pInt, phase_Nsources(material_phase(ipc,ip,el))
startPos = endPos + 1_pInt
SourceLoop: do i = 1, phase_Nsources(material_phase(ipc,ip,el))
startPos = endPos + 1
endPos = endPos + sourceState(material_phase(ipc,ip,el))%p(i)%sizePostResults
of = phasememberAt(ipc,ip,el)
sourceType: select case (phase_source(i,material_phase(ipc,ip,el)))
@ -1077,7 +1074,7 @@ end function constitutive_postResults
!--------------------------------------------------------------------------------------------------
!> @brief writes constitutive results to HDF5 output file
!--------------------------------------------------------------------------------------------------
subroutine constitutive_results()
subroutine constitutive_results
use material, only: &
PLASTICITY_ISOTROPIC_ID, &
PLASTICITY_PHENOPOWERLAW_ID, &
@ -1085,7 +1082,7 @@ subroutine constitutive_results()
PLASTICITY_DISLOTWIN_ID, &
PLASTICITY_DISLOUCLA_ID, &
PLASTICITY_NONLOCAL_ID
#if defined(PETSc) || defined(DAMASKHDF5)
#if defined(PETSc) || defined(DAMASK_HDF5)
use results
use HDF5_utilities
use config, only: &
@ -1108,36 +1105,38 @@ subroutine constitutive_results()
use plastic_nonlocal, only: &
plastic_nonlocal_results
implicit none
integer :: p
call HDF5_closeGroup(results_addGroup('current/phase'))
do p=1,size(config_name_phase)
call HDF5_closeGroup(results_addGroup('current/phase/'//trim(config_name_phase(p))))
character(len=256) :: group
do p=1,size(config_name_phase)
group = trim('current/constituent')//'/'//trim(config_name_phase(p))
call HDF5_closeGroup(results_addGroup(group))
group = trim(group)//'/plastic'
call HDF5_closeGroup(results_addGroup(group))
select case(material_phase_plasticity_type(p))
case(PLASTICITY_ISOTROPIC_ID)
call plastic_isotropic_results(phase_plasticityInstance(p),'current/phase/'//trim(config_name_phase(p)))
call plastic_isotropic_results(phase_plasticityInstance(p),group)
case(PLASTICITY_PHENOPOWERLAW_ID)
call plastic_phenopowerlaw_results(phase_plasticityInstance(p),'current/phase/'//trim(config_name_phase(p)))
call plastic_phenopowerlaw_results(phase_plasticityInstance(p),group)
case(PLASTICITY_KINEHARDENING_ID)
call plastic_kinehardening_results(phase_plasticityInstance(p),'current/phase/'//trim(config_name_phase(p)))
call plastic_kinehardening_results(phase_plasticityInstance(p),group)
case(PLASTICITY_DISLOTWIN_ID)
call plastic_dislotwin_results(phase_plasticityInstance(p),'current/phase/'//trim(config_name_phase(p)))
call plastic_dislotwin_results(phase_plasticityInstance(p),group)
case(PLASTICITY_DISLOUCLA_ID)
call plastic_disloUCLA_results(phase_plasticityInstance(p),'current/phase/'//trim(config_name_phase(p)))
call plastic_disloUCLA_results(phase_plasticityInstance(p),group)
case(PLASTICITY_NONLOCAL_ID)
call plastic_nonlocal_results(phase_plasticityInstance(p),'current/phase/'//trim(config_name_phase(p)))
call plastic_nonlocal_results(phase_plasticityInstance(p),group)
end select
enddo
#endif

177
src/crystallite.f90
View File

@ -10,7 +10,8 @@
module crystallite
use prec, only: &
pReal
pReal, &
pStringLen
use rotations, only: &
rotation
use FEsolving, only: &
@ -103,6 +104,13 @@ module crystallite
end enum
integer(kind(undefined_ID)),dimension(:,:), allocatable, private :: &
crystallite_outputID !< ID of each post result output
type, private :: tOutput !< new requested output (per phase)
character(len=65536), allocatable, dimension(:) :: &
label
end type tOutput
type(tOutput), allocatable, dimension(:), private :: output_constituent
procedure(), pointer :: integrateState
public :: &
@ -111,7 +119,8 @@ module crystallite
crystallite_stressTangent, &
crystallite_orientations, &
crystallite_push33ToRef, &
crystallite_postResults
crystallite_postResults, &
crystallite_results
private :: &
integrateStress, &
integrateState, &
@ -156,6 +165,7 @@ subroutine crystallite_init
use config, only: &
config_deallocate, &
config_crystallite, &
config_phase, &
crystallite_name
use constitutive, only: &
constitutive_initialFi, &
@ -297,6 +307,18 @@ subroutine crystallite_init
enddo
enddo
allocate(output_constituent(size(config_phase)))
do c = 1, size(config_phase)
#if defined(__GFORTRAN__)
allocate(output_constituent(c)%label(1))
output_constituent(c)%label(1)= 'GfortranBug86277'
output_constituent(c)%label = config_phase(c)%getStrings('(output)',defaultVal=output_constituent(c)%label )
if (output_constituent(c)%label (1) == 'GfortranBug86277') output_constituent(c)%label = [character(len=pStringLen)::]
#else
output_constituent(c)%label = config_phase(c)%getStrings('(output)',defaultVal=[character(len=pStringLen)::])
#endif
enddo
do r = 1,size(config_crystallite)
do o = 1,crystallite_Noutput(r)
@ -340,6 +362,7 @@ subroutine crystallite_init
close(FILEUNIT)
endif
call config_deallocate('material.config/phase')
call config_deallocate('material.config/crystallite')
!--------------------------------------------------------------------------------------------------
@ -1053,6 +1076,156 @@ function crystallite_postResults(ipc, ip, el)
end function crystallite_postResults
!--------------------------------------------------------------------------------------------------
!> @brief writes crystallite results to HDF5 output file
!--------------------------------------------------------------------------------------------------
subroutine crystallite_results
#if defined(PETSc) || defined(DAMASK_HDF5)
use lattice
use results
use HDF5_utilities
use rotations
use config, only: &
config_name_phase => phase_name ! anticipate logical name
use material, only: &
material_phase_plasticity_type => phase_plasticity
implicit none
integer :: p,o
real(pReal), allocatable, dimension(:,:,:) :: selected_tensors
type(rotation), allocatable, dimension(:) :: selected_rotations
character(len=256) :: group,lattice_label
do p=1,size(config_name_phase)
group = trim('current/constituent')//'/'//trim(config_name_phase(p))//'/generic'
call HDF5_closeGroup(results_addGroup(group))
do o = 1, size(output_constituent(p)%label)
select case (output_constituent(p)%label(o))
case('f')
selected_tensors = select_tensors(crystallite_partionedF,p)
call results_writeDataset(group,selected_tensors,'F',&
'deformation gradient','1')
case('fe')
selected_tensors = select_tensors(crystallite_Fe,p)
call results_writeDataset(group,selected_tensors,'Fe',&
'elastic deformation gradient','1')
case('fp')
selected_tensors = select_tensors(crystallite_Fp,p)
call results_writeDataset(group,selected_tensors,'Fp',&
'plastic deformation gradient','1')
case('fi')
selected_tensors = select_tensors(crystallite_Fi,p)
call results_writeDataset(group,selected_tensors,'Fi',&
'inelastic deformation gradient','1')
case('lp')
selected_tensors = select_tensors(crystallite_Lp,p)
call results_writeDataset(group,selected_tensors,'Lp',&
'plastic velocity gradient','1/s')
case('li')
selected_tensors = select_tensors(crystallite_Li,p)
call results_writeDataset(group,selected_tensors,'Li',&
'inelastic velocity gradient','1/s')
case('p')
selected_tensors = select_tensors(crystallite_P,p)
call results_writeDataset(group,selected_tensors,'P',&
'1st Piola-Kirchoff stress','Pa')
case('s')
selected_tensors = select_tensors(crystallite_S,p)
call results_writeDataset(group,selected_tensors,'S',&
'2nd Piola-Kirchoff stress','Pa')
case('orientation')
select case(lattice_structure(p))
case(LATTICE_iso_ID)
lattice_label = 'iso'
case(LATTICE_fcc_ID)
lattice_label = 'fcc'
case(LATTICE_bcc_ID)
lattice_label = 'bcc'
case(LATTICE_bct_ID)
lattice_label = 'bct'
case(LATTICE_hex_ID)
lattice_label = 'hex'
case(LATTICE_ort_ID)
lattice_label = 'ort'
end select
selected_rotations = select_rotations(crystallite_orientation,p)
call results_writeDataset(group,selected_rotations,'orientation',&
'crystal orientation as quaternion',lattice_label)
end select
enddo
enddo
contains
!--------------------------------------------------------------------------------------------------
!> @brief select tensors for output
!--------------------------------------------------------------------------------------------------
function select_tensors(dataset,instance)
use material, only: &
homogenization_maxNgrains, &
material_phaseAt
integer, intent(in) :: instance
real(pReal), dimension(:,:,:,:,:), intent(in) :: dataset
real(pReal), allocatable, dimension(:,:,:) :: select_tensors
integer :: e,i,c,j
allocate(select_tensors(3,3,count(material_phaseAt==instance)*homogenization_maxNgrains))
j=0
do e = 1, size(material_phaseAt,2)
do i = 1, homogenization_maxNgrains !ToDo: this needs to be changed for varying Ngrains
do c = 1, size(material_phaseAt,1)
if (material_phaseAt(c,e) == instance) then
j = j + 1
select_tensors(1:3,1:3,j) = dataset(1:3,1:3,c,i,e)
endif
enddo
enddo
enddo
end function select_tensors
!--------------------------------------------------------------------------------------------------
!> @brief select rotations for output
!--------------------------------------------------------------------------------------------------
function select_rotations(dataset,instance)
use material, only: &
homogenization_maxNgrains, &
material_phaseAt
integer, intent(in) :: instance
type(rotation), dimension(:,:,:), intent(in) :: dataset
type(rotation), allocatable, dimension(:) :: select_rotations
integer :: e,i,c,j
allocate(select_rotations(count(material_phaseAt==instance)*homogenization_maxNgrains))
j=0
do e = 1, size(material_phaseAt,2)
do i = 1, homogenization_maxNgrains !ToDo: this needs to be changed for varying Ngrains
do c = 1, size(material_phaseAt,1)
if (material_phaseAt(c,e) == instance) then
j = j + 1
select_rotations(j) = dataset(c,i,e)
endif
enddo
enddo
enddo
end function select_rotations
#endif
end subroutine crystallite_results
!--------------------------------------------------------------------------------------------------
!> @brief calculation of stress (P) with time integration based on a residuum in Lp and
!> intermediate acceleration of the Newton-Raphson correction

5
src/DAMASK_grid.f90 → src/grid/DAMASK_grid.f90
View File

@ -358,6 +358,11 @@ program DAMASK_spectral
enddo
close(fileUnit)
call results_openJobFile
call results_addAttribute('grid',grid,'mapping')
call results_addAttribute('size',geomSize,'mapping')
call results_closeJobFile
!--------------------------------------------------------------------------------------------------
! doing initialization depending on active solvers
call Utilities_init()

4
src/grid_damage_spectral.f90 → src/grid/grid_damage_spectral.f90
View File

@ -64,7 +64,6 @@ subroutine grid_damage_spectral_init
worldsize, &
petsc_options
implicit none
PetscInt, dimension(worldsize) :: localK
integer :: i, j, k, cell
DM :: damage_grid
@ -164,7 +163,6 @@ function grid_damage_spectral_solution(timeinc,timeinc_old,loadCaseTime) result(
use damage_nonlocal, only: &
damage_nonlocal_putNonLocalDamage
implicit none
real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution
timeinc_old, & !< increment in time of last increment
@ -236,7 +234,6 @@ subroutine grid_damage_spectral_forward
damage_nonlocal_getDiffusion33, &
damage_nonlocal_getMobility
implicit none
integer :: i, j, k, cell
DM :: dm_local
PetscScalar, dimension(:,:,:), pointer :: x_scal
@ -301,7 +298,6 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
damage_nonlocal_getDiffusion33, &
damage_nonlocal_getMobility
implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
in
PetscScalar, dimension( &

713
src/grid/grid_mech_FEM.f90 Normal file
View File

@ -0,0 +1,713 @@
!--------------------------------------------------------------------------------------------------
!> @author Arko Jyoti Bhattacharjee, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Grid solver for mechanics: FEM
!--------------------------------------------------------------------------------------------------
module grid_mech_FEM
#include <petsc/finclude/petscsnes.h>
#include <petsc/finclude/petscdmda.h>
use DAMASK_interface
use HDF5_utilities
use PETScdmda
use PETScsnes
use prec, only: &
pReal
use math, only: &
math_I3
use spectral_utilities, only: &
tSolutionState, &
tSolutionParams
implicit none
private
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams), private :: params
!--------------------------------------------------------------------------------------------------
! PETSc data
DM, private :: mech_grid
SNES, private :: mech_snes
Vec, private :: solution_current, solution_lastInc, solution_rate
!--------------------------------------------------------------------------------------------------
! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: F, P_current, F_lastInc
real(pReal), private :: detJ
real(pReal), private, dimension(3) :: delta
real(pReal), private, dimension(3,8) :: BMat
real(pReal), private, dimension(8,8) :: HGMat
PetscInt, private :: xstart,ystart,zstart,xend,yend,zend
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
real(pReal), private, dimension(3,3) :: &
F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient
F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastIter = math_I3, &
F_aim_lastInc = math_I3, & !< previous average deformation gradient
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress
character(len=1024), private :: incInfo !< time and increment information
real(pReal), private, dimension(3,3,3,3) :: &
C_volAvg = 0.0_pReal, & !< current volume average stiffness
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
S = 0.0_pReal !< current compliance (filled up with zeros)
real(pReal), private :: &
err_BC !< deviation from stress BC
integer, private :: &
totalIter = 0 !< total iteration in current increment
public :: &
grid_mech_FEM_init, &
grid_mech_FEM_solution, &
grid_mech_FEM_forward
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
subroutine grid_mech_FEM_init
use IO, only: &
IO_intOut, &
IO_error, &
IO_open_jobFile_binary
use FEsolving, only: &
restartInc
use numerics, only: &
worldrank, &
worldsize, &
petsc_options
use homogenization, only: &
materialpoint_F0
use DAMASK_interface, only: &
getSolverJobName
use spectral_utilities, only: &
utilities_constitutiveResponse, &
utilities_updateIPcoords, &
wgt
use mesh, only: &
geomSize, &
grid, &
grid3
use math, only: &
math_invSym3333
real(pReal) :: HGCoeff = 0e-2_pReal
PetscInt, dimension(:), allocatable :: localK
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
real(pReal), dimension(4,8) :: &
HGcomp = reshape([ 1.0_pReal, 1.0_pReal, 1.0_pReal,-1.0_pReal, &
1.0_pReal,-1.0_pReal,-1.0_pReal, 1.0_pReal, &
-1.0_pReal, 1.0_pReal,-1.0_pReal, 1.0_pReal, &
-1.0_pReal,-1.0_pReal, 1.0_pReal,-1.0_pReal, &
-1.0_pReal,-1.0_pReal, 1.0_pReal, 1.0_pReal, &
-1.0_pReal, 1.0_pReal,-1.0_pReal,-1.0_pReal, &
1.0_pReal,-1.0_pReal,-1.0_pReal,-1.0_pReal, &
1.0_pReal, 1.0_pReal, 1.0_pReal, 1.0_pReal], [4,8])
PetscErrorCode :: ierr
integer :: rank
integer(HID_T) :: fileHandle
character(len=1024) :: rankStr
real(pReal), dimension(3,3,3,3) :: devNull
PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc
write(6,'(/,a)') ' <<<+- grid_mech_FEM init -+>>>'
!--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type newtonls -mech_ksp_type fgmres &
&-mech_ksp_max_it 25 -mech_pc_type ml -mech_mg_levels_ksp_type chebyshev',ierr)
CHKERRQ(ierr)
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_options),ierr)
CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! allocate global fields
allocate(F (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate(P_current (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate(F_lastInc (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
call SNESCreate(PETSC_COMM_WORLD,mech_snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(mech_snes,'mech_',ierr);CHKERRQ(ierr)
allocate(localK(worldsize), source = 0); localK(worldrank+1) = grid3
do rank = 1, worldsize
call MPI_Bcast(localK(rank),1,MPI_INTEGER,rank-1,PETSC_COMM_WORLD,ierr)
enddo
call DMDACreate3d(PETSC_COMM_WORLD, &
DM_BOUNDARY_PERIODIC, DM_BOUNDARY_PERIODIC, DM_BOUNDARY_PERIODIC, &
DMDA_STENCIL_BOX, &
grid(1),grid(2),grid(3), &
1, 1, worldsize, &
3, 1, &
[grid(1)],[grid(2)],localK, &
mech_grid,ierr)
CHKERRQ(ierr)
call DMDASetUniformCoordinates(mech_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),ierr)
CHKERRQ(ierr)
call SNESSetDM(mech_snes,mech_grid,ierr); CHKERRQ(ierr)
call DMsetFromOptions(mech_grid,ierr); CHKERRQ(ierr)
call DMsetUp(mech_grid,ierr); CHKERRQ(ierr)
call DMCreateGlobalVector(mech_grid,solution_current,ierr); CHKERRQ(ierr)
call DMCreateGlobalVector(mech_grid,solution_lastInc,ierr); CHKERRQ(ierr)
call DMCreateGlobalVector(mech_grid,solution_rate ,ierr); CHKERRQ(ierr)
call DMSNESSetFunctionLocal(mech_grid,formResidual,PETSC_NULL_SNES,ierr)
CHKERRQ(ierr)
call DMSNESSetJacobianLocal(mech_grid,formJacobian,PETSC_NULL_SNES,ierr)
CHKERRQ(ierr)
call SNESSetConvergenceTest(mech_snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "_converged"
CHKERRQ(ierr)
call SNESSetMaxLinearSolveFailures(mech_snes, huge(1), ierr); CHKERRQ(ierr) ! ignore linear solve failures
call SNESSetFromOptions(mech_snes,ierr); CHKERRQ(ierr) ! pull it all together with additional cli arguments
!--------------------------------------------------------------------------------------------------
! init fields
call VecSet(solution_current,0.0_pReal,ierr);CHKERRQ(ierr)
call VecSet(solution_lastInc,0.0_pReal,ierr);CHKERRQ(ierr)
call VecSet(solution_rate ,0.0_pReal,ierr);CHKERRQ(ierr)
call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
call DMDAGetCorners(mech_grid,xstart,ystart,zstart,xend,yend,zend,ierr) ! local grid extent
CHKERRQ(ierr)
xend = xstart+xend-1
yend = ystart+yend-1
zend = zstart+zend-1
delta = geomSize/real(grid,pReal) ! grid spacing
detJ = product(delta) ! cell volume
BMat = reshape(real([-1.0_pReal/delta(1),-1.0_pReal/delta(2),-1.0_pReal/delta(3), &
1.0_pReal/delta(1),-1.0_pReal/delta(2),-1.0_pReal/delta(3), &
-1.0_pReal/delta(1), 1.0_pReal/delta(2),-1.0_pReal/delta(3), &
1.0_pReal/delta(1), 1.0_pReal/delta(2),-1.0_pReal/delta(3), &
-1.0_pReal/delta(1),-1.0_pReal/delta(2), 1.0_pReal/delta(3), &
1.0_pReal/delta(1),-1.0_pReal/delta(2), 1.0_pReal/delta(3), &
-1.0_pReal/delta(1), 1.0_pReal/delta(2), 1.0_pReal/delta(3), &
1.0_pReal/delta(1), 1.0_pReal/delta(2), 1.0_pReal/delta(3)],pReal), [3,8])/4.0_pReal ! shape function derivative matrix
HGMat = matmul(transpose(HGcomp),HGcomp) &
* HGCoeff*(delta(1)*delta(2) + delta(2)*delta(3) + delta(3)*delta(1))/16.0_pReal ! hourglass stabilization matrix
!--------------------------------------------------------------------------------------------------
! init fields
restart: if (restartInc > 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') 'reading values of increment ', restartInc, ' from file'
write(rankStr,'(a1,i0)')'_',worldrank
fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5')
call HDF5_read(fileHandle,F_aim, 'F_aim')
call HDF5_read(fileHandle,F_aim_lastInc,'F_aim_lastInc')
call HDF5_read(fileHandle,F_aimDot, 'F_aimDot')
call HDF5_read(fileHandle,F, 'F')
call HDF5_read(fileHandle,F_lastInc, 'F_lastInc')
call HDF5_read(fileHandle,u_current, 'u')
call HDF5_read(fileHandle,u_lastInc, 'u_lastInc')
elseif (restartInc == 0) then restart
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
F = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3)
endif restart
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call utilities_updateIPcoords(F)
call utilities_constitutiveResponse(P_current,temp33_Real,C_volAvg,devNull, & ! stress field, stress avg, global average of stiffness and (min+max)/2
F, & ! target F
0.0_pReal, & ! time increment
math_I3) ! no rotation of boundary condition
call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr)
CHKERRQ(ierr)
call DMDAVecRestoreArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr)
CHKERRQ(ierr)
restartRead: if (restartInc > 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') 'reading more values of increment ', restartInc, ' from file'
call HDF5_read(fileHandle,C_volAvg, 'C_volAvg')
call HDF5_read(fileHandle,C_volAvgLastInc,'C_volAvgLastInc')
call HDF5_closeFile(fileHandle)
endif restartRead
end subroutine grid_mech_FEM_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the FEM scheme with internal iterations
!--------------------------------------------------------------------------------------------------
function grid_mech_FEM_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)
use IO, only: &
IO_error
use spectral_utilities, only: &
tBoundaryCondition, &
utilities_maskedCompliance
use FEsolving, only: &
restartWrite, &
terminallyIll
!--------------------------------------------------------------------------------------------------
! input data for solution
character(len=*), intent(in) :: &
incInfoIn
real(pReal), intent(in) :: &
timeinc, & !< time increment of current solution
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
! PETSc Data
PetscErrorCode :: ierr
SNESConvergedReason :: reason
incInfo = incInfoIn
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%maskFloat
params%stress_BC = stress_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!--------------------------------------------------------------------------------------------------
! solve BVP
call SNESsolve(mech_snes,PETSC_NULL_VEC,solution_current,ierr);CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! check convergence
call SNESGetConvergedReason(mech_snes,reason,ierr);CHKERRQ(ierr)
solution%converged = reason > 0
solution%iterationsNeeded = totalIter
solution%termIll = terminallyIll
terminallyIll = .false.
end function grid_mech_FEM_solution
!--------------------------------------------------------------------------------------------------
!> @brief forwarding routine
!> @details find new boundary conditions and best F estimate for end of current timestep
!> possibly writing restart information, triggering of state increment in DAMASK, and updating of IPcoordinates
!--------------------------------------------------------------------------------------------------
subroutine grid_mech_FEM_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC)
use math, only: &
math_rotate_backward33
use numerics, only: &
worldrank
use homogenization, only: &
materialpoint_F0
use mesh, only: &
grid, &
grid3
use CPFEM2, only: &
CPFEM_age
use spectral_utilities, only: &
utilities_updateIPcoords, &
tBoundaryCondition, &
cutBack
use IO, only: &
IO_open_jobFile_binary
use FEsolving, only: &
restartWrite
logical, intent(in) :: &
guess
real(pReal), intent(in) :: &
timeinc_old, &
timeinc, &
loadCaseTime !< remaining time of current load case
type(tBoundaryCondition), intent(in) :: &
stress_BC, &
deformation_BC
real(pReal), dimension(3,3), intent(in) :: &
rotation_BC
PetscErrorCode :: ierr
integer(HID_T) :: fileHandle
character(len=32) :: rankStr
PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc
call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
if (cutBack) then
C_volAvg = C_volAvgLastInc ! QUESTION: where is this required?
else
!--------------------------------------------------------------------------------------------------
! restart information for spectral solver
if (restartWrite) then
write(6,'(/,a)') ' writing converged results for restart';flush(6)
write(rankStr,'(a1,i0)')'_',worldrank
fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5','w')
call HDF5_write(fileHandle,F_aim, 'F_aim')
call HDF5_write(fileHandle,F_aim_lastInc, 'F_aim_lastInc')
call HDF5_write(fileHandle,F_aimDot, 'F_aimDot')
call HDF5_write(fileHandle,F, 'F')
call HDF5_write(fileHandle,F_lastInc, 'F_lastInc')
call HDF5_write(fileHandle,u_current, 'u')
call HDF5_write(fileHandle,u_lastInc, 'u_lastInc')
call HDF5_write(fileHandle,C_volAvg, 'C_volAvg')
call HDF5_write(fileHandle,C_volAvgLastInc,'C_volAvgLastInc')
call HDF5_closeFile(fileHandle)
endif
call CPFEM_age ! age state and kinematics
call utilities_updateIPcoords(F)
C_volAvgLastInc = C_volAvg
F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess)
F_aim_lastInc = F_aim
!--------------------------------------------------------------------------------------------------
! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values
elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime
endif
if (guess) then
call VecWAXPY(solution_rate,-1.0_pReal,solution_lastInc,solution_current,ierr)
CHKERRQ(ierr)
call VecScale(solution_rate,1.0_pReal/timeinc_old,ierr); CHKERRQ(ierr)
else
call VecSet(solution_rate,0.0_pReal,ierr); CHKERRQ(ierr)
endif
call VecCopy(solution_current,solution_lastInc,ierr); CHKERRQ(ierr)
F_lastInc = F ! winding F forward
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
endif
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc
call VecAXPY(solution_current,timeinc,solution_rate,ierr); CHKERRQ(ierr)
call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr)
CHKERRQ(ierr)
call DMDAVecRestoreArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr)
CHKERRQ(ierr)
end subroutine grid_mech_FEM_forward
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,ierr)
use mesh
use spectral_utilities
use numerics, only: &
itmax, &
itmin, &
err_div_tolRel, &
err_div_tolAbs, &
err_stress_tolRel, &
err_stress_tolAbs
use FEsolving, only: &
terminallyIll
SNES :: snes_local
PetscInt, intent(in) :: PETScIter
PetscReal, intent(in) :: &
devNull1, &
devNull2, &
fnorm
SNESConvergedReason :: reason
PetscObject :: dummy
PetscErrorCode :: ierr
real(pReal) :: &
err_div, &
divTol, &
BCTol
err_div = fnorm*sqrt(wgt)*geomSize(1)/scaledGeomSize(1)/detJ
divTol = max(maxval(abs(P_av))*err_div_tolRel ,err_div_tolAbs)
BCTol = max(maxval(abs(P_av))*err_stress_tolRel,err_stress_tolAbs)
if ((totalIter >= itmin .and. &
all([ err_div/divTol, &
err_BC /BCTol ] < 1.0_pReal)) &
.or. terminallyIll) then
reason = 1
elseif (totalIter >= itmax) then
reason = -1
else
reason = 0
endif
!--------------------------------------------------------------------------------------------------
! report
write(6,'(1/,a)') ' ... reporting .............................................................'
write(6,'(1/,a,f12.2,a,es8.2,a,es9.2,a)') ' error divergence = ', &
err_div/divTol, ' (',err_div,' / m, tol = ',divTol,')'
write(6,'(a,f12.2,a,es8.2,a,es9.2,a)') ' error stress BC = ', &
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
write(6,'(/,a)') ' ==========================================================================='
flush(6)
end subroutine converged
!--------------------------------------------------------------------------------------------------
!> @brief forms the residual vector
!--------------------------------------------------------------------------------------------------
subroutine formResidual(da_local,x_local, &
f_local,dummy,ierr)
use numerics, only: &
itmax, &
itmin
use numerics, only: &
worldrank
use mesh, only: &
grid
use math, only: &
math_rotate_backward33, &
math_mul3333xx33
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRotation
use spectral_utilities, only: &
utilities_constitutiveResponse
use IO, only: &
IO_intOut
use FEsolving, only: &
terminallyIll
use homogenization, only: &
materialpoint_dPdF
DM :: da_local
Vec :: x_local, f_local
PetscScalar, pointer,dimension(:,:,:,:) :: x_scal, f_scal
PetscScalar, dimension(8,3) :: x_elem, f_elem
PetscInt :: i, ii, j, jj, k, kk, ctr, ele
real(pReal), dimension(3,3) :: &
deltaF_aim
PetscInt :: &
PETScIter, &
nfuncs
PetscObject :: dummy
PetscErrorCode :: ierr
real(pReal), dimension(3,3,3,3) :: devNull
call SNESGetNumberFunctionEvals(mech_snes,nfuncs,ierr); CHKERRQ(ierr)
call SNESGetIterationNumber(mech_snes,PETScIter,ierr); CHKERRQ(ierr)
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
!--------------------------------------------------------------------------------------------------
! begin of new iteration
newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1
write(6,'(1x,a,3(a,'//IO_intOut(itmax)//'))') &
trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter+1, '≤', itmax
if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim (lab) =', transpose(math_rotate_backward33(F_aim,params%rotation_BC))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
endif newIteration
!--------------------------------------------------------------------------------------------------
! get deformation gradient
call DMDAVecGetArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
ctr = 0
do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
ctr = ctr + 1
x_elem(ctr,1:3) = x_scal(0:2,i+ii,j+jj,k+kk)
enddo; enddo; enddo
ii = i-xstart+1; jj = j-ystart+1; kk = k-zstart+1
F(1:3,1:3,ii,jj,kk) = math_rotate_backward33(F_aim,params%rotation_BC) + transpose(matmul(BMat,x_elem))
enddo; enddo; enddo
call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
call Utilities_constitutiveResponse(P_current,&
P_av,C_volAvg,devNull, &
F,params%timeinc,params%rotation_BC)
call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
!--------------------------------------------------------------------------------------------------
! stress BC handling
F_aim_lastIter = F_aim
deltaF_aim = math_mul3333xx33(S, P_av - params%stress_BC)
F_aim = F_aim - deltaF_aim
err_BC = maxval(abs(params%stress_mask * (P_av - params%stress_BC))) ! mask = 0.0 when no stress bc
!--------------------------------------------------------------------------------------------------
! constructing residual
call VecSet(f_local,0.0_pReal,ierr);CHKERRQ(ierr)
call DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
call DMDAVecGetArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
ele = 0
do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
ctr = 0
do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
ctr = ctr + 1
x_elem(ctr,1:3) = x_scal(0:2,i+ii,j+jj,k+kk)
enddo; enddo; enddo
ii = i-xstart+1; jj = j-ystart+1; kk = k-zstart+1
ele = ele + 1
f_elem = matmul(transpose(BMat),transpose(P_current(1:3,1:3,ii,jj,kk)))*detJ + &
matmul(HGMat,x_elem)*(materialpoint_dPdF(1,1,1,1,1,ele) + &
materialpoint_dPdF(2,2,2,2,1,ele) + &
materialpoint_dPdF(3,3,3,3,1,ele))/3.0_pReal
ctr = 0
do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
ctr = ctr + 1
f_scal(0:2,i+ii,j+jj,k+kk) = f_scal(0:2,i+ii,j+jj,k+kk) + f_elem(ctr,1:3)
enddo; enddo; enddo
enddo; enddo; enddo
call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! applying boundary conditions
call DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
if (zstart == 0) then
f_scal(0:2,xstart,ystart,zstart) = 0.0
f_scal(0:2,xend+1,ystart,zstart) = 0.0
f_scal(0:2,xstart,yend+1,zstart) = 0.0
f_scal(0:2,xend+1,yend+1,zstart) = 0.0
endif
if (zend + 1 == grid(3)) then
f_scal(0:2,xstart,ystart,zend+1) = 0.0
f_scal(0:2,xend+1,ystart,zend+1) = 0.0
f_scal(0:2,xstart,yend+1,zend+1) = 0.0
f_scal(0:2,xend+1,yend+1,zend+1) = 0.0
endif
call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
end subroutine formResidual
!--------------------------------------------------------------------------------------------------
!> @brief forms the FEM stiffness matrix
!--------------------------------------------------------------------------------------------------
subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr)
use mesh, only: &
mesh_ipCoordinates
use homogenization, only: &
materialpoint_dPdF
DM :: da_local
Vec :: x_local, coordinates
Mat :: Jac_pre, Jac
MatStencil,dimension(4,24) :: row, col
PetscScalar,pointer,dimension(:,:,:,:) :: x_scal
PetscScalar,dimension(24,24) :: K_ele
PetscScalar,dimension(9,24) :: BMatFull
PetscInt :: i, ii, j, jj, k, kk, ctr, ele
PetscInt,dimension(3) :: rows
PetscScalar :: diag
PetscObject :: dummy
MatNullSpace :: matnull
PetscErrorCode :: ierr
BMatFull = 0.0
BMatFull(1:3,1 :8 ) = BMat
BMatFull(4:6,9 :16) = BMat
BMatFull(7:9,17:24) = BMat
call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,ierr); CHKERRQ(ierr)
call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,ierr); CHKERRQ(ierr)
call MatZeroEntries(Jac,ierr); CHKERRQ(ierr)
ele = 0
do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
ctr = 0
do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
ctr = ctr + 1
col(MatStencil_i,ctr ) = i+ii
col(MatStencil_j,ctr ) = j+jj
col(MatStencil_k,ctr ) = k+kk
col(MatStencil_c,ctr ) = 0
col(MatStencil_i,ctr+8 ) = i+ii
col(MatStencil_j,ctr+8 ) = j+jj
col(MatStencil_k,ctr+8 ) = k+kk
col(MatStencil_c,ctr+8 ) = 1
col(MatStencil_i,ctr+16) = i+ii
col(MatStencil_j,ctr+16) = j+jj
col(MatStencil_k,ctr+16) = k+kk
col(MatStencil_c,ctr+16) = 2
enddo; enddo; enddo
row = col
ele = ele + 1
K_ele = 0.0
K_ele(1 :8 ,1 :8 ) = HGMat*(materialpoint_dPdF(1,1,1,1,1,ele) + &
materialpoint_dPdF(2,2,2,2,1,ele) + &
materialpoint_dPdF(3,3,3,3,1,ele))/3.0_pReal
K_ele(9 :16,9 :16) = HGMat*(materialpoint_dPdF(1,1,1,1,1,ele) + &
materialpoint_dPdF(2,2,2,2,1,ele) + &
materialpoint_dPdF(3,3,3,3,1,ele))/3.0_pReal
K_ele(17:24,17:24) = HGMat*(materialpoint_dPdF(1,1,1,1,1,ele) + &
materialpoint_dPdF(2,2,2,2,1,ele) + &
materialpoint_dPdF(3,3,3,3,1,ele))/3.0_pReal
K_ele = K_ele + &
matmul(transpose(BMatFull), &
matmul(reshape(reshape(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,ele), &
shape=[3,3,3,3], order=[2,1,4,3]),shape=[9,9]),BMatFull))*detJ
call MatSetValuesStencil(Jac,24,row,24,col,K_ele,ADD_VALUES,ierr)
CHKERRQ(ierr)
enddo; enddo; enddo
call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! applying boundary conditions
rows = [0, 1, 2]
diag = (C_volAvg(1,1,1,1)/delta(1)**2.0_pReal + &
C_volAvg(2,2,2,2)/delta(2)**2.0_pReal + &
C_volAvg(3,3,3,3)/delta(3)**2.0_pReal)*detJ
call MatZeroRowsColumns(Jac,size(rows),rows,diag,PETSC_NULL_VEC,PETSC_NULL_VEC,ierr)
CHKERRQ(ierr)
call DMGetGlobalVector(da_local,coordinates,ierr);CHKERRQ(ierr)
call DMDAVecGetArrayF90(da_local,coordinates,x_scal,ierr);CHKERRQ(ierr)
ele = 0
do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
ele = ele + 1
x_scal(0:2,i,j,k) = mesh_ipCoordinates(1:3,1,ele)
enddo; enddo; enddo
call DMDAVecRestoreArrayF90(da_local,coordinates,x_scal,ierr);CHKERRQ(ierr) ! initialize to undeformed coordinates (ToDo: use ip coordinates)
call MatNullSpaceCreateRigidBody(coordinates,matnull,ierr);CHKERRQ(ierr) ! get rigid body deformation modes
call DMRestoreGlobalVector(da_local,coordinates,ierr);CHKERRQ(ierr)
call MatSetNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
call MatSetNearNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
call MatNullSpaceDestroy(matnull,ierr); CHKERRQ(ierr)
end subroutine formJacobian
end module grid_mech_FEM

105
src/grid_mech_spectral_basic.f90 → src/grid/grid_mech_spectral_basic.f90
View File

@ -7,6 +7,8 @@
module grid_mech_spectral_basic
#include <petsc/finclude/petscsnes.h>
#include <petsc/finclude/petscdmda.h>
use DAMASK_interface
use HDF5_utilities
use PETScdmda
use PETScsnes
use prec, only: &
@ -25,8 +27,7 @@ module grid_mech_spectral_basic
type(tSolutionParams), private :: params
type, private :: tNumerics
logical :: &
update_gamma !< update gamma operator with current stiffness
logical :: update_gamma !< update gamma operator with current stiffness
end type tNumerics
type(tNumerics) :: num ! numerics parameters. Better name?
@ -40,8 +41,8 @@ module grid_mech_spectral_basic
!--------------------------------------------------------------------------------------------------
! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: &
F_lastInc, &
Fdot
F_lastInc, & !< field of previous compatible deformation gradients
Fdot !< field of assumed rate of compatible deformation gradient
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
@ -99,15 +100,13 @@ subroutine grid_mech_spectral_basic_init
use spectral_utilities, only: &
utilities_constitutiveResponse, &
utilities_updateGamma, &
utilities_updateIPcoords, &
wgt
utilities_updateIPcoords
use mesh, only: &
grid, &
grid3
use math, only: &
math_invSym3333
implicit none
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
@ -116,6 +115,7 @@ subroutine grid_mech_spectral_basic_init
PetscScalar, pointer, dimension(:,:,:,:) :: &
F ! pointer to solution data
PetscInt, dimension(worldsize) :: localK
integer(HID_T) :: fileHandle
integer :: fileUnit
character(len=1024) :: rankStr
@ -163,7 +163,7 @@ subroutine grid_mech_spectral_basic_init
call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 9, i.e. every def grad tensor)
call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector
CHKERRQ(ierr)
call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)! specify custom convergence check function "converged"
call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "converged"
CHKERRQ(ierr)
call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
@ -174,19 +174,14 @@ subroutine grid_mech_spectral_basic_init
restart: if (restartInc > 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') ' reading values of increment ', restartInc, ' from file'
fileUnit = IO_open_jobFile_binary('F_aim')
read(fileUnit) F_aim; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim_lastInc')
read(fileUnit) F_aim_lastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aimDot')
read(fileUnit) F_aimDot; close(fileUnit)
write(rankStr,'(a1,i0)')'_',worldrank
fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5')
fileUnit = IO_open_jobFile_binary('F'//trim(rankStr))
read(fileUnit) F; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_lastInc'//trim(rankStr))
read(fileUnit) F_lastInc; close (fileUnit)
call HDF5_read(fileHandle,F_aim, 'F_aim')
call HDF5_read(fileHandle,F_aim_lastInc,'F_aim_lastInc')
call HDF5_read(fileHandle,F_aimDot, 'F_aimDot')
call HDF5_read(fileHandle,F, 'F')
call HDF5_read(fileHandle,F_lastInc, 'F_lastInc')
elseif (restartInc == 0) then restart
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
@ -203,15 +198,15 @@ subroutine grid_mech_spectral_basic_init
restartRead: if (restartInc > 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') 'reading more values of increment ', restartInc, ' from file'
fileUnit = IO_open_jobFile_binary('C_volAvg')
read(fileUnit) C_volAvg; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_volAvgLastInv')
read(fileUnit) C_volAvgLastInc; close(fileUnit)
call HDF5_read(fileHandle,C_volAvg, 'C_volAvg')
call HDF5_read(fileHandle,C_volAvgLastInc,'C_volAvgLastInc')
call HDF5_closeFile(fileHandle)
fileUnit = IO_open_jobFile_binary('C_ref')
read(fileUnit) C_minMaxAvg; close(fileUnit)
endif restartRead
call Utilities_updateGamma(C_minMaxAvg,.true.)
call utilities_updateGamma(C_minMaxAvg,.true.)
end subroutine grid_mech_spectral_basic_init
@ -228,8 +223,6 @@ function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_
restartWrite, &
terminallyIll
implicit none
!--------------------------------------------------------------------------------------------------
! input data for solution
character(len=*), intent(in) :: &
@ -251,8 +244,8 @@ function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = Utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
if (num%update_gamma) call Utilities_updateGamma(C_minMaxAvg,restartWrite)
S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
if (num%update_gamma) call utilities_updateGamma(C_minMaxAvg,restartWrite)
!--------------------------------------------------------------------------------------------------
! set module wide available data
@ -306,7 +299,6 @@ subroutine grid_mech_spectral_basic_forward(guess,timeinc,timeinc_old,loadCaseTi
use FEsolving, only: &
restartWrite
implicit none
logical, intent(in) :: &
guess
real(pReal), intent(in) :: &
@ -321,7 +313,7 @@ subroutine grid_mech_spectral_basic_forward(guess,timeinc,timeinc_old,loadCaseTi
PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: F
integer :: fileUnit
integer(HID_T) :: fileHandle
character(len=32) :: rankStr
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
@ -332,28 +324,23 @@ subroutine grid_mech_spectral_basic_forward(guess,timeinc,timeinc_old,loadCaseTi
else
!--------------------------------------------------------------------------------------------------
! restart information for spectral solver
if (restartWrite) then ! QUESTION: where is this logical properly set?
write(6,'(/,a)') ' writing converged results for restart'
flush(6)
if (worldrank == 0) then
fileUnit = IO_open_jobFile_binary('C_volAvg','w')
write(fileUnit) C_volAvg; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_volAvgLastInv','w')
write(fileUnit) C_volAvgLastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim','w')
write(fileUnit) F_aim; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim_lastInc','w')
write(fileUnit) F_aim_lastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aimDot','w')
write(fileUnit) F_aimDot; close(fileUnit)
endif
if (restartWrite) then
write(6,'(/,a)') ' writing converged results for restart';flush(6)
write(rankStr,'(a1,i0)')'_',worldrank
fileUnit = IO_open_jobFile_binary('F'//trim(rankStr),'w')
write(fileUnit) F; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_lastInc'//trim(rankStr),'w')
write(fileUnit) F_lastInc; close (fileUnit)
fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5','w')
call HDF5_write(fileHandle,F_aim, 'F_aim')
call HDF5_write(fileHandle,F_aim_lastInc,'F_aim_lastInc')
call HDF5_write(fileHandle,F_aimDot, 'F_aimDot')
call HDF5_write(fileHandle,F, 'F')
call HDF5_write(fileHandle,F_lastInc, 'F_lastInc')
call HDF5_write(fileHandle,C_volAvg, 'C_volAvg')
call HDF5_write(fileHandle,C_volAvgLastInc,'C_volAvgLastInc')
call HDF5_write(fileHandle,C_minMaxAvg, 'C_minMaxAvg')
call HDF5_closeFile(fileHandle)
endif
call CPFEM_age ! age state and kinematics
@ -399,7 +386,7 @@ end subroutine grid_mech_spectral_basic_forward
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
subroutine converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr)
subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,ierr)
use numerics, only: &
itmax, &
itmin, &
@ -410,13 +397,12 @@ subroutine converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr)
use FEsolving, only: &
terminallyIll
implicit none
SNES :: snes_local
PetscInt :: PETScIter
PetscReal :: &
xnorm, & ! not used
snorm, & ! not used
fnorm ! not used
PetscInt, intent(in) :: PETScIter
PetscReal, intent(in) :: &
devNull1, &
devNull2, &
devNull3
SNESConvergedReason :: reason
PetscObject :: dummy
PetscErrorCode :: ierr
@ -452,7 +438,7 @@ end subroutine converged
!--------------------------------------------------------------------------------------------------
!> @brief forms the basic residual vector
!> @brief forms the residual vector
!--------------------------------------------------------------------------------------------------
subroutine formResidual(in, F, &
residuum, dummy, ierr)
@ -481,7 +467,6 @@ subroutine formResidual(in, F, &
use FEsolving, only: &
terminallyIll
implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: in !< DMDA info (needs to be named "in" for macros like XRANGE to work)
PetscScalar, dimension(3,3,XG_RANGE,YG_RANGE,ZG_RANGE), &
intent(in) :: F !< deformation gradient field
@ -515,7 +500,7 @@ subroutine formResidual(in, F, &
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
call Utilities_constitutiveResponse(residuum, & ! "residuum" gets field of first PK stress (to save memory)
call utilities_constitutiveResponse(residuum, & ! "residuum" gets field of first PK stress (to save memory)
P_av,C_volAvg,C_minMaxAvg, &
F,params%timeinc,params%rotation_BC)
call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)

640
src/grid/grid_mech_spectral_polarisation.f90 Normal file
View File

@ -0,0 +1,640 @@
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Grid solver for mechanics: Spectral Polarisation
!--------------------------------------------------------------------------------------------------
module grid_mech_spectral_polarisation
#include <petsc/finclude/petscsnes.h>
#include <petsc/finclude/petscdmda.h>
use DAMASK_interface
use HDF5_utilities
use PETScdmda
use PETScsnes
use prec, only: &
pReal
use math, only: &
math_I3
use spectral_utilities, only: &
tSolutionState, &
tSolutionParams
implicit none
private
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams), private :: params
type, private :: tNumerics
logical :: update_gamma !< update gamma operator with current stiffness
end type tNumerics
type(tNumerics) :: num ! numerics parameters. Better name?
!--------------------------------------------------------------------------------------------------
! PETSc data
DM, private :: da
SNES, private :: snes
Vec, private :: solution_vec
!--------------------------------------------------------------------------------------------------
! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: &
F_lastInc, & !< field of previous compatible deformation gradients
F_tau_lastInc, & !< field of previous incompatible deformation gradient
Fdot, & !< field of assumed rate of compatible deformation gradient
F_tauDot !< field of assumed rate of incopatible deformation gradient
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
real(pReal), private, dimension(3,3) :: &
F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient
F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastInc = math_I3, & !< previous average deformation gradient
F_av = 0.0_pReal, & !< average incompatible def grad field
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress
character(len=1024), private :: incInfo !< time and increment information
real(pReal), private, dimension(3,3,3,3) :: &
C_volAvg = 0.0_pReal, & !< current volume average stiffness
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness
C_minMaxAvgLastInc = 0.0_pReal, & !< previous (min+max)/2 stiffness
S = 0.0_pReal, & !< current compliance (filled up with zeros)
C_scale = 0.0_pReal, &
S_scale = 0.0_pReal
real(pReal), private :: &
err_BC, & !< deviation from stress BC
err_curl, & !< RMS of curl of F
err_div !< RMS of div of P
integer, private :: &
totalIter = 0 !< total iteration in current increment
public :: &
grid_mech_spectral_polarisation_init, &
grid_mech_spectral_polarisation_solution, &
grid_mech_spectral_polarisation_forward
private :: &
converged, &
formResidual
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
subroutine grid_mech_spectral_polarisation_init
use IO, only: &
IO_intOut, &
IO_error, &
IO_open_jobFile_binary
use FEsolving, only: &
restartInc
use config, only :&
config_numerics
use numerics, only: &
worldrank, &
worldsize, &
petsc_options
use homogenization, only: &
materialpoint_F0
use DAMASK_interface, only: &
getSolverJobName
use spectral_utilities, only: &
utilities_constitutiveResponse, &
utilities_updateGamma, &
utilities_updateIPcoords
use mesh, only: &
grid, &
grid3
use math, only: &
math_invSym3333
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: &
FandF_tau, & ! overall pointer to solution data
F, & ! specific (sub)pointer
F_tau ! specific (sub)pointer
PetscInt, dimension(worldsize) :: localK
integer(HID_T) :: fileHandle
integer :: fileUnit
character(len=1024) :: rankStr
write(6,'(/,a)') ' <<<+- grid_mech_spectral_polarisation init -+>>>'
write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
write(6,'(a)') ' https://doi.org/10.1016/j.ijplas.2014.02.006'
num%update_gamma = config_numerics%getInt('update_gamma',defaultVal=0) > 0
!--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type ngmres',ierr)
CHKERRQ(ierr)
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_options),ierr)
CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! allocate global fields
allocate(F_lastInc (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate(Fdot (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate(F_tau_lastInc(3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate(F_tauDot (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
localK = 0
localK(worldrank+1) = grid3
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr)
call DMDACreate3d(PETSC_COMM_WORLD, &
DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
grid(1),grid(2),grid(3), & ! global grid
1 , 1, worldsize, &
18, 0, & ! #dof (F tensor), ghost boundary width (domain overlap)
[grid(1)],[grid(2)],localK, & ! local grid
da,ierr) ! handle, error
CHKERRQ(ierr)
call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) ! connect snes to da
call DMsetFromOptions(da,ierr); CHKERRQ(ierr)
call DMsetUp(da,ierr); CHKERRQ(ierr)
call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 18, i.e. every def grad tensor)
call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector
CHKERRQ(ierr)
call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "converged"
CHKERRQ(ierr)
call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
!--------------------------------------------------------------------------------------------------
! init fields
call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! places pointer on PETSc data
F => FandF_tau( 0: 8,:,:,:)
F_tau => FandF_tau( 9:17,:,:,:)
restart: if (restartInc > 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') ' reading values of increment ', restartInc, ' from file'
write(rankStr,'(a1,i0)')'_',worldrank
fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5')
call HDF5_read(fileHandle,F_aim, 'F_aim')
call HDF5_read(fileHandle,F_aim_lastInc,'F_aim_lastInc')
call HDF5_read(fileHandle,F_aimDot, 'F_aimDot')
call HDF5_read(fileHandle,F, 'F')
call HDF5_read(fileHandle,F_lastInc, 'F_lastInc')
call HDF5_read(fileHandle,F_tau, 'F_tau')
call HDF5_read(fileHandle,F_tau_lastInc,'F_tau_lastInc')
elseif (restartInc == 0) then restart
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
F = reshape(F_lastInc,[9,grid(1),grid(2),grid3])
F_tau = 2.0_pReal*F
F_tau_lastInc = 2.0_pReal*F_lastInc
endif restart
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call Utilities_updateIPcoords(reshape(F,shape(F_lastInc)))
call Utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
reshape(F,shape(F_lastInc)), & ! target F
0.0_pReal, & ! time increment
math_I3) ! no rotation of boundary condition
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! deassociate pointer
restartRead: if (restartInc > 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') ' reading more values of increment ', restartInc, ' from file'
call HDF5_read(fileHandle,C_volAvg, 'C_volAvg')
call HDF5_read(fileHandle,C_volAvgLastInc,'C_volAvgLastInc')
call HDF5_closeFile(fileHandle)
fileUnit = IO_open_jobFile_binary('C_ref')
read(fileUnit) C_minMaxAvg; close(fileUnit)
endif restartRead
call utilities_updateGamma(C_minMaxAvg,.true.)
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
end subroutine grid_mech_spectral_polarisation_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the Polarisation scheme with internal iterations
!--------------------------------------------------------------------------------------------------
function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)
use math, only: &
math_invSym3333
use spectral_utilities, only: &
tBoundaryCondition, &
utilities_maskedCompliance, &
utilities_updateGamma
use FEsolving, only: &
restartWrite, &
terminallyIll
!--------------------------------------------------------------------------------------------------
! input data for solution
character(len=*), intent(in) :: &
incInfoIn
real(pReal), intent(in) :: &
timeinc, & !< time increment of current solution
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
! PETSc Data
PetscErrorCode :: ierr
SNESConvergedReason :: reason
incInfo = incInfoIn
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
if (num%update_gamma) then
call utilities_updateGamma(C_minMaxAvg,restartWrite)
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
endif
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%maskFloat
params%stress_BC = stress_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!--------------------------------------------------------------------------------------------------
! solve BVP
call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! check convergence
call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
solution%converged = reason > 0
solution%iterationsNeeded = totalIter
solution%termIll = terminallyIll
terminallyIll = .false.
end function grid_mech_spectral_polarisation_solution
!--------------------------------------------------------------------------------------------------
!> @brief forwarding routine
!> @details find new boundary conditions and best F estimate for end of current timestep
!> possibly writing restart information, triggering of state increment in DAMASK, and updating of IPcoordinates
!--------------------------------------------------------------------------------------------------
subroutine grid_mech_spectral_polarisation_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC)
use math, only: &
math_mul3333xx33, &
math_rotate_backward33
use numerics, only: &
worldrank
use homogenization, only: &
materialpoint_F0
use mesh, only: &
grid, &
grid3
use CPFEM2, only: &
CPFEM_age
use spectral_utilities, only: &
utilities_calculateRate, &
utilities_forwardField, &
utilities_updateIPcoords, &
tBoundaryCondition, &
cutBack
use IO, only: &
IO_open_jobFile_binary
use FEsolving, only: &
restartWrite
logical, intent(in) :: &
guess
real(pReal), intent(in) :: &
timeinc_old, &
timeinc, &
loadCaseTime !< remaining time of current load case
type(tBoundaryCondition), intent(in) :: &
stress_BC, &
deformation_BC
real(pReal), dimension(3,3), intent(in) ::&
rotation_BC
PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau
integer :: i, j, k
real(pReal), dimension(3,3) :: F_lambda33
integer(HID_T) :: fileHandle
character(len=32) :: rankStr
call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
F => FandF_tau( 0: 8,:,:,:)
F_tau => FandF_tau( 9:17,:,:,:)
if (cutBack) then
C_volAvg = C_volAvgLastInc ! QUESTION: where is this required?
C_minMaxAvg = C_minMaxAvgLastInc ! QUESTION: where is this required?
else
!--------------------------------------------------------------------------------------------------
! restart information for spectral solver
if (restartWrite) then
write(6,'(/,a)') ' writing converged results for restart';flush(6)
write(rankStr,'(a1,i0)')'_',worldrank
fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5','w')
call HDF5_write(fileHandle,F_aim, 'F_aim')
call HDF5_write(fileHandle,F_aim_lastInc, 'F_aim_lastInc')
call HDF5_write(fileHandle,F_aimDot, 'F_aimDot')
call HDF5_write(fileHandle,F, 'F')
call HDF5_write(fileHandle,F_lastInc, 'F_lastInc')
call HDF5_write(fileHandle,F_tau, 'F_tau')
call HDF5_write(fileHandle,F_tau_lastInc, 'F_tau_lastInc')
call HDF5_write(fileHandle,C_volAvg, 'C_volAvg')
call HDF5_write(fileHandle,C_volAvgLastInc,'C_volAvgLastInc')
call HDF5_closeFile(fileHandle)
endif
call CPFEM_age ! age state and kinematics
call utilities_updateIPcoords(F)
C_volAvgLastInc = C_volAvg
C_minMaxAvgLastInc = C_minMaxAvg
F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess)
F_aim_lastInc = F_aim
!--------------------------------------------------------------------------------------------------
! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values
elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime
endif
Fdot = utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, &
math_rotate_backward33(F_aimDot,rotation_BC))
F_tauDot = utilities_calculateRate(guess, &
F_tau_lastInc,reshape(F_tau,[3,3,grid(1),grid(2),grid3]), timeinc_old, &
math_rotate_backward33(F_aimDot,rotation_BC))
F_lastInc = reshape(F, [3,3,grid(1),grid(2),grid3]) ! winding F forward
F_tau_lastInc = reshape(F_tau, [3,3,grid(1),grid(2),grid3]) ! winding F_tau forward
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
endif
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc
F = reshape(utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average
math_rotate_backward33(F_aim,rotation_BC)),&
[9,grid(1),grid(2),grid3])
if (guess) then
F_tau = reshape(Utilities_forwardField(timeinc,F_tau_lastInc,F_taudot), &
[9,grid(1),grid(2),grid3]) ! does not have any average value as boundary condition
else
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1)
F_lambda33 = reshape(F_tau(1:9,i,j,k)-F(1:9,i,j,k),[3,3])
F_lambda33 = math_mul3333xx33(S_scale,matmul(F_lambda33, &
math_mul3333xx33(C_scale,&
matmul(transpose(F_lambda33),&
F_lambda33)-math_I3))*0.5_pReal)&
+ math_I3
F_tau(1:9,i,j,k) = reshape(F_lambda33,[9])+F(1:9,i,j,k)
enddo; enddo; enddo
endif
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
end subroutine grid_mech_spectral_polarisation_forward
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,ierr)
use numerics, only: &
itmax, &
itmin, &
err_div_tolRel, &
err_div_tolAbs, &
err_curl_tolRel, &
err_curl_tolAbs, &
err_stress_tolRel, &
err_stress_tolAbs
use FEsolving, only: &
terminallyIll
SNES :: snes_local
PetscInt, intent(in) :: PETScIter
PetscReal, intent(in) :: &
devNull1, &
devNull2, &
devNull3
SNESConvergedReason :: reason
PetscObject :: dummy
PetscErrorCode :: ierr
real(pReal) :: &
curlTol, &
divTol, &
BCTol
curlTol = max(maxval(abs(F_aim-math_I3))*err_curl_tolRel ,err_curl_tolAbs)
divTol = max(maxval(abs(P_av)) *err_div_tolRel ,err_div_tolAbs)
BCTol = max(maxval(abs(P_av)) *err_stress_tolRel,err_stress_tolAbs)
if ((totalIter >= itmin .and. &
all([ err_div /divTol, &
err_curl/curlTol, &
err_BC /BCTol ] < 1.0_pReal)) &
.or. terminallyIll) then
reason = 1
elseif (totalIter >= itmax) then
reason = -1
else
reason = 0
endif
!--------------------------------------------------------------------------------------------------
! report
write(6,'(1/,a)') ' ... reporting .............................................................'
write(6,'(1/,a,f12.2,a,es8.2,a,es9.2,a)') ' error divergence = ', &
err_div/divTol, ' (',err_div, ' / m, tol = ',divTol,')'
write(6, '(a,f12.2,a,es8.2,a,es9.2,a)') ' error curl = ', &
err_curl/curlTol,' (',err_curl,' -, tol = ',curlTol,')'
write(6, '(a,f12.2,a,es8.2,a,es9.2,a)') ' error BC = ', &
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
write(6,'(/,a)') ' ==========================================================================='
flush(6)
end subroutine converged
!--------------------------------------------------------------------------------------------------
!> @brief forms the residual vector
!--------------------------------------------------------------------------------------------------
subroutine formResidual(in, FandF_tau, &
residuum, dummy,ierr)
use numerics, only: &
itmax, &
itmin, &
polarAlpha, &
polarBeta
use mesh, only: &
grid, &
grid3
use math, only: &
math_rotate_forward33, &
math_rotate_backward33, &
math_mul3333xx33, &
math_invSym3333
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRotation
use spectral_utilities, only: &
wgt, &
tensorField_real, &
utilities_FFTtensorForward, &
utilities_fourierGammaConvolution, &
utilities_FFTtensorBackward, &
utilities_constitutiveResponse, &
utilities_divergenceRMS, &
utilities_curlRMS
use IO, only: &
IO_intOut
use homogenization, only: &
materialpoint_dPdF
use FEsolving, only: &
terminallyIll
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: in !< DMDA info (needs to be named "in" for macros like XRANGE to work)
PetscScalar, dimension(3,3,2,XG_RANGE,YG_RANGE,ZG_RANGE), &
target, intent(in) :: FandF_tau
PetscScalar, dimension(3,3,2,X_RANGE,Y_RANGE,Z_RANGE),&
target, intent(out) :: residuum !< residuum field
PetscScalar, pointer, dimension(:,:,:,:,:) :: &
F, &
F_tau, &
residual_F, &
residual_F_tau
PetscInt :: &
PETScIter, &
nfuncs
PetscObject :: dummy
PetscErrorCode :: ierr
integer :: &
i, j, k, e
F => FandF_tau(1:3,1:3,1,&
XG_RANGE,YG_RANGE,ZG_RANGE)
F_tau => FandF_tau(1:3,1:3,2,&
XG_RANGE,YG_RANGE,ZG_RANGE)
residual_F => residuum(1:3,1:3,1,&
X_RANGE, Y_RANGE, Z_RANGE)
residual_F_tau => residuum(1:3,1:3,2,&
X_RANGE, Y_RANGE, Z_RANGE)
F_av = sum(sum(sum(F,dim=5),dim=4),dim=3) * wgt
call MPI_Allreduce(MPI_IN_PLACE,F_av,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
!--------------------------------------------------------------------------------------------------
! begin of new iteration
newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1
write(6,'(1x,a,3(a,'//IO_intOut(itmax)//'))') &
trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter, '≤', itmax
if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim (lab) =', transpose(math_rotate_backward33(F_aim,params%rotation_BC))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
endif newIteration
!--------------------------------------------------------------------------------------------------
!
tensorField_real = 0.0_pReal
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1)
tensorField_real(1:3,1:3,i,j,k) = &
polarBeta*math_mul3333xx33(C_scale,F(1:3,1:3,i,j,k) - math_I3) -&
polarAlpha*matmul(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))
enddo; enddo; enddo
!--------------------------------------------------------------------------------------------------
! doing convolution in Fourier space
call utilities_FFTtensorForward
call utilities_fourierGammaConvolution(math_rotate_backward33(polarBeta*F_aim,params%rotation_BC))
call utilities_FFTtensorBackward
!--------------------------------------------------------------------------------------------------
! constructing residual
residual_F_tau = polarBeta*F - tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3)
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
call utilities_constitutiveResponse(residual_F, & ! "residuum" gets field of first PK stress (to save memory)
P_av,C_volAvg,C_minMaxAvg, &
F - residual_F_tau/polarBeta,params%timeinc,params%rotation_BC)
call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
!--------------------------------------------------------------------------------------------------
! stress BC handling
F_aim = F_aim - math_mul3333xx33(S, ((P_av - params%stress_BC))) ! S = 0.0 for no bc
err_BC = maxval(abs((1.0_pReal-params%stress_mask) * math_mul3333xx33(C_scale,F_aim &
-math_rotate_forward33(F_av,params%rotation_BC)) + &
params%stress_mask * (P_av-params%stress_BC))) ! mask = 0.0 for no bc
! calculate divergence
tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residual_F !< stress field in disguise
call utilities_FFTtensorForward
err_div = Utilities_divergenceRMS() !< root mean squared error in divergence of stress
!--------------------------------------------------------------------------------------------------
! constructing residual
e = 0
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1)
e = e + 1
residual_F(1:3,1:3,i,j,k) = &
math_mul3333xx33(math_invSym3333(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,e) + C_scale), &
residual_F(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))) &
+ residual_F_tau(1:3,1:3,i,j,k)
enddo; enddo; enddo
!--------------------------------------------------------------------------------------------------
! calculating curl
tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = F
call utilities_FFTtensorForward
err_curl = Utilities_curlRMS()
end subroutine formResidual
end module grid_mech_spectral_polarisation

4
src/grid_thermal_spectral.f90 → src/grid/grid_thermal_spectral.f90
View File

@ -69,7 +69,6 @@ subroutine grid_thermal_spectral_init
worldsize, &
petsc_options
implicit none
PetscInt, dimension(worldsize) :: localK
integer :: i, j, k, cell
DM :: thermal_grid
@ -167,7 +166,6 @@ function grid_thermal_spectral_solution(timeinc,timeinc_old,loadCaseTime) result
use thermal_conduction, only: &
thermal_conduction_putTemperatureAndItsRate
implicit none
real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution
timeinc_old, & !< increment in time of last increment
@ -242,7 +240,6 @@ subroutine grid_thermal_spectral_forward
thermal_conduction_getMassDensity, &
thermal_conduction_getSpecificHeat
implicit none
integer :: i, j, k, cell
DM :: dm_local
PetscScalar, dimension(:,:,:), pointer :: x_scal
@ -311,7 +308,6 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
thermal_conduction_getMassDensity, &
thermal_conduction_getSpecificHeat
implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
in
PetscScalar, dimension( &

0
src/spectral_utilities.f90 → src/grid/spectral_utilities.f90
View File

736
src/grid_mech_FEM.f90
View File

@ -1,736 +0,0 @@
!--------------------------------------------------------------------------------------------------
!> @author Arko Jyoti Bhattacharjee, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Grid solver for mechanics: FEM
!--------------------------------------------------------------------------------------------------
module grid_mech_FEM
#include <petsc/finclude/petscsnes.h>
#include <petsc/finclude/petscdmda.h>
use PETScdmda
use PETScsnes
use prec, only: &
pInt, &
pReal
use math, only: &
math_I3
use spectral_utilities, only: &
tSolutionState, &
tSolutionParams
implicit none
private
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams), private :: params
!--------------------------------------------------------------------------------------------------
! PETSc data
DM, private :: mech_grid
SNES, private :: mech_snes
Vec, private :: solution_current, solution_lastInc, solution_rate
!--------------------------------------------------------------------------------------------------
! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: F, P_current, F_lastInc
real(pReal), private :: detJ
real(pReal), private, dimension(3) :: delta
real(pReal), private, dimension(3,8) :: BMat
real(pReal), private, dimension(8,8) :: HGMat
PetscInt, private :: xstart,ystart,zstart,xend,yend,zend
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
real(pReal), private, dimension(3,3) :: &
F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient
F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastIter = math_I3, &
F_aim_lastInc = math_I3, & !< previous average deformation gradient
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress
character(len=1024), private :: incInfo !< time and increment information
real(pReal), private, dimension(3,3,3,3) :: &
C_volAvg = 0.0_pReal, & !< current volume average stiffness
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
S = 0.0_pReal !< current compliance (filled up with zeros)
real(pReal), private :: &
err_BC !< deviation from stress BC
integer(pInt), private :: &
totalIter = 0_pInt !< total iteration in current increment
public :: &
grid_mech_FEM_init, &
grid_mech_FEM_solution, &
grid_mech_FEM_forward
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
subroutine grid_mech_FEM_init
use IO, only: &
IO_intOut, &
IO_error, &
IO_open_jobFile_binary
use FEsolving, only: &
restartInc
use numerics, only: &
worldrank, &
worldsize, &
petsc_options
use homogenization, only: &
materialpoint_F0
use DAMASK_interface, only: &
getSolverJobName
use spectral_utilities, only: &
utilities_constitutiveResponse, &
utilities_updateIPcoords, &
wgt
use mesh, only: &
geomSize, &
grid, &
grid3
use math, only: &
math_invSym3333
implicit none
real(pReal) :: HGCoeff = 0e-2_pReal
PetscInt, dimension(:), allocatable :: localK
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
real(pReal), dimension(4,8) :: &
HGcomp = reshape([ 1.0_pReal, 1.0_pReal, 1.0_pReal,-1.0_pReal, &
1.0_pReal,-1.0_pReal,-1.0_pReal, 1.0_pReal, &
-1.0_pReal, 1.0_pReal,-1.0_pReal, 1.0_pReal, &
-1.0_pReal,-1.0_pReal, 1.0_pReal,-1.0_pReal, &
-1.0_pReal,-1.0_pReal, 1.0_pReal, 1.0_pReal, &
-1.0_pReal, 1.0_pReal,-1.0_pReal,-1.0_pReal, &
1.0_pReal,-1.0_pReal,-1.0_pReal,-1.0_pReal, &
1.0_pReal, 1.0_pReal, 1.0_pReal, 1.0_pReal], [4,8])
PetscErrorCode :: ierr
integer(pInt) :: rank
integer :: fileUnit
character(len=1024) :: rankStr
real(pReal), dimension(3,3,3,3) :: devNull
PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc
write(6,'(/,a)') ' <<<+- grid_mech_FEM init -+>>>'
!--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type newtonls -mech_ksp_type fgmres &
&-mech_ksp_max_it 25 -mech_pc_type ml -mech_mg_levels_ksp_type chebyshev',ierr)
CHKERRQ(ierr)
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_options),ierr)
CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! allocate global fields
allocate (F (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate (P_current (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate (F_lastInc (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
call SNESCreate(PETSC_COMM_WORLD,mech_snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(mech_snes,'mech_',ierr);CHKERRQ(ierr)
allocate(localK(worldsize), source = 0); localK(worldrank+1) = grid3
do rank = 1, worldsize
call MPI_Bcast(localK(rank),1,MPI_INTEGER,rank-1,PETSC_COMM_WORLD,ierr)
enddo
call DMDACreate3d(PETSC_COMM_WORLD, &
DM_BOUNDARY_PERIODIC, DM_BOUNDARY_PERIODIC, DM_BOUNDARY_PERIODIC, &
DMDA_STENCIL_BOX, &
grid(1),grid(2),grid(3), &
1, 1, worldsize, &
3, 1, &
[grid(1)],[grid(2)],localK, &
mech_grid,ierr)
CHKERRQ(ierr)
call DMDASetUniformCoordinates(mech_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),ierr)
CHKERRQ(ierr)
call SNESSetDM(mech_snes,mech_grid,ierr); CHKERRQ(ierr)
call DMsetFromOptions(mech_grid,ierr); CHKERRQ(ierr)
call DMsetUp(mech_grid,ierr); CHKERRQ(ierr)
call DMCreateGlobalVector(mech_grid,solution_current,ierr); CHKERRQ(ierr)
call DMCreateGlobalVector(mech_grid,solution_lastInc,ierr); CHKERRQ(ierr)
call DMCreateGlobalVector(mech_grid,solution_rate ,ierr); CHKERRQ(ierr)
call DMSNESSetFunctionLocal(mech_grid,formResidual,PETSC_NULL_SNES,ierr)
CHKERRQ(ierr)
call DMSNESSetJacobianLocal(mech_grid,formJacobian,PETSC_NULL_SNES,ierr)
CHKERRQ(ierr)
call SNESSetConvergenceTest(mech_snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)
CHKERRQ(ierr) ! specify custom convergence check function "_converged"
call SNESSetMaxLinearSolveFailures(mech_snes, huge(1), ierr); CHKERRQ(ierr) ! ignore linear solve failures
call SNESSetFromOptions(mech_snes,ierr); CHKERRQ(ierr) ! pull it all together with additional cli arguments
!--------------------------------------------------------------------------------------------------
! init fields
call VecSet(solution_current,0.0_pReal,ierr);CHKERRQ(ierr)
call VecSet(solution_lastInc,0.0_pReal,ierr);CHKERRQ(ierr)
call VecSet(solution_rate ,0.0_pReal,ierr);CHKERRQ(ierr)
call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
call DMDAGetCorners(mech_grid,xstart,ystart,zstart,xend,yend,zend,ierr) ! local grid extent
CHKERRQ(ierr)
xend = xstart+xend-1
yend = ystart+yend-1
zend = zstart+zend-1
delta = geomSize/real(grid,pReal) ! grid spacing
detJ = product(delta) ! cell volume
BMat = reshape(real([-1.0_pReal/delta(1),-1.0_pReal/delta(2),-1.0_pReal/delta(3), &
1.0_pReal/delta(1),-1.0_pReal/delta(2),-1.0_pReal/delta(3), &
-1.0_pReal/delta(1), 1.0_pReal/delta(2),-1.0_pReal/delta(3), &
1.0_pReal/delta(1), 1.0_pReal/delta(2),-1.0_pReal/delta(3), &
-1.0_pReal/delta(1),-1.0_pReal/delta(2), 1.0_pReal/delta(3), &
1.0_pReal/delta(1),-1.0_pReal/delta(2), 1.0_pReal/delta(3), &
-1.0_pReal/delta(1), 1.0_pReal/delta(2), 1.0_pReal/delta(3), &
1.0_pReal/delta(1), 1.0_pReal/delta(2), 1.0_pReal/delta(3)],pReal), [3,8])/4.0_pReal ! shape function derivative matrix
HGMat = matmul(transpose(HGcomp),HGcomp) &
* HGCoeff*(delta(1)*delta(2) + delta(2)*delta(3) + delta(3)*delta(1))/16.0_pReal ! hourglass stabilization matrix
!--------------------------------------------------------------------------------------------------
! init fields
restart: if (restartInc > 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') 'reading values of increment ', restartInc, ' from file'
fileUnit = IO_open_jobFile_binary('F_aim')
read(fileUnit) F_aim; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim_lastInc')
read(fileUnit) F_aim_lastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aimDot')
read(fileUnit) F_aimDot; close(fileUnit)
write(rankStr,'(a1,i0)')'_',worldrank
fileUnit = IO_open_jobFile_binary('F'//trim(rankStr))
read(fileUnit) F; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_lastInc'//trim(rankStr))
read(fileUnit) F_lastInc; close (fileUnit)
fileUnit = IO_open_jobFile_binary('u'//trim(rankStr))
read(fileUnit) u_current; close (fileUnit)
fileUnit = IO_open_jobFile_binary('u_lastInc'//trim(rankStr))
read(fileUnit) u_lastInc; close (fileUnit)
elseif (restartInc == 0) then restart
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
F = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3)
endif restart
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call Utilities_updateIPcoords(F)
call Utilities_constitutiveResponse(P_current,temp33_Real,C_volAvg,devNull, & ! stress field, stress avg, global average of stiffness and (min+max)/2
F, & ! target F
0.0_pReal, & ! time increment
math_I3) ! no rotation of boundary condition
call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr)
CHKERRQ(ierr)
call DMDAVecRestoreArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr)
CHKERRQ(ierr)
restartRead: if (restartInc > 0_pInt) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') 'reading more values of increment ', restartInc, ' from file'
fileUnit = IO_open_jobFile_binary('C_volAvg')
read(fileUnit) C_volAvg; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_volAvgLastInv')
read(fileUnit) C_volAvgLastInc; close(fileUnit)
endif restartRead
end subroutine grid_mech_FEM_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the FEM scheme with internal iterations
!--------------------------------------------------------------------------------------------------
function grid_mech_FEM_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)
use IO, only: &
IO_error
use spectral_utilities, only: &
tBoundaryCondition, &
utilities_maskedCompliance
use FEsolving, only: &
restartWrite, &
terminallyIll
implicit none
!--------------------------------------------------------------------------------------------------
! input data for solution
character(len=*), intent(in) :: &
incInfoIn
real(pReal), intent(in) :: &
timeinc, & !< time increment of current solution
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
! PETSc Data
PetscErrorCode :: ierr
SNESConvergedReason :: reason
incInfo = incInfoIn
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = Utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%maskFloat
params%stress_BC = stress_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!--------------------------------------------------------------------------------------------------
! solve BVP
call SNESsolve(mech_snes,PETSC_NULL_VEC,solution_current,ierr);CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! check convergence
call SNESGetConvergedReason(mech_snes,reason,ierr);CHKERRQ(ierr)
solution%converged = reason > 0
solution%iterationsNeeded = totalIter
solution%termIll = terminallyIll
terminallyIll = .false.
end function grid_mech_FEM_solution
!--------------------------------------------------------------------------------------------------
!> @brief forwarding routine
!> @details find new boundary conditions and best F estimate for end of current timestep
!> possibly writing restart information, triggering of state increment in DAMASK, and updating of IPcoordinates
!--------------------------------------------------------------------------------------------------
subroutine grid_mech_FEM_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC)
use math, only: &
math_rotate_backward33
use numerics, only: &
worldrank
use homogenization, only: &
materialpoint_F0
use mesh, only: &
grid, &
grid3
use CPFEM2, only: &
CPFEM_age
use spectral_utilities, only: &
utilities_updateIPcoords, &
tBoundaryCondition, &
cutBack
use IO, only: &
IO_open_jobFile_binary
use FEsolving, only: &
restartWrite
implicit none
logical, intent(in) :: &
guess
real(pReal), intent(in) :: &
timeinc_old, &
timeinc, &
loadCaseTime !< remaining time of current load case
type(tBoundaryCondition), intent(in) :: &
stress_BC, &
deformation_BC
real(pReal), dimension(3,3), intent(in) :: &
rotation_BC
PetscErrorCode :: ierr
integer :: fileUnit
character(len=32) :: rankStr
PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc
call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
if (cutBack) then
C_volAvg = C_volAvgLastInc ! QUESTION: where is this required?
else
!--------------------------------------------------------------------------------------------------
! restart information for spectral solver
if (restartWrite) then ! QUESTION: where is this logical properly set?
write(6,'(/,a)') ' writing converged results for restart'
flush(6)
if (worldrank == 0) then
fileUnit = IO_open_jobFile_binary('C_volAvg','w')
write(fileUnit) C_volAvg; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_volAvgLastInv','w')
write(fileUnit) C_volAvgLastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim','w')
write(fileUnit) F_aim; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim_lastInc','w')
write(fileUnit) F_aim_lastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aimDot','w')
write(fileUnit) F_aimDot; close(fileUnit)
endif
write(rankStr,'(a1,i0)')'_',worldrank
fileUnit = IO_open_jobFile_binary('F'//trim(rankStr),'w')
write(fileUnit) F; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_lastInc'//trim(rankStr),'w')
write(fileUnit) F_lastInc; close (fileUnit)
fileUnit = IO_open_jobFile_binary('u'//trim(rankStr),'w')
write(fileUnit) u_current; close (fileUnit)
fileUnit = IO_open_jobFile_binary('u_lastInc'//trim(rankStr),'w')
write(fileUnit) u_lastInc; close (fileUnit)
endif
call CPFEM_age() ! age state and kinematics
call utilities_updateIPcoords(F)
C_volAvgLastInc = C_volAvg
F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess)
F_aim_lastInc = F_aim
!--------------------------------------------------------------------------------------------------
! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values
elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime
endif
if (guess) then
call VecWAXPY(solution_rate,-1.0_pReal,solution_lastInc,solution_current,ierr)
CHKERRQ(ierr)
call VecScale(solution_rate,1.0_pReal/timeinc_old,ierr); CHKERRQ(ierr)
else
call VecSet(solution_rate,0.0_pReal,ierr); CHKERRQ(ierr)
endif
call VecCopy(solution_current,solution_lastInc,ierr); CHKERRQ(ierr)
F_lastInc = F ! winding F forward
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
endif
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc
call VecAXPY(solution_current,timeinc,solution_rate,ierr); CHKERRQ(ierr)
call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr)
CHKERRQ(ierr)
call DMDAVecRestoreArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr)
CHKERRQ(ierr)
end subroutine grid_mech_FEM_forward
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
subroutine converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr)
use mesh
use spectral_utilities
use numerics, only: &
itmax, &
itmin, &
err_div_tolRel, &
err_div_tolAbs, &
err_stress_tolRel, &
err_stress_tolAbs
use FEsolving, only: &
terminallyIll
implicit none
SNES :: snes_local
PetscInt :: PETScIter
PetscReal :: &
xnorm, & ! not used
snorm, & ! not used
fnorm
SNESConvergedReason :: reason
PetscObject :: dummy
PetscErrorCode :: ierr
real(pReal) :: &
err_div, &
divTol, &
BCTol
err_div = fnorm*sqrt(wgt)*geomSize(1)/scaledGeomSize(1)/detJ
divTol = max(maxval(abs(P_av))*err_div_tolRel ,err_div_tolAbs)
BCTol = max(maxval(abs(P_av))*err_stress_tolRel,err_stress_tolAbs)
if ((totalIter >= itmin .and. &
all([ err_div/divTol, &
err_BC /BCTol ] < 1.0_pReal)) &
.or. terminallyIll) then
reason = 1
elseif (totalIter >= itmax) then
reason = -1
else
reason = 0
endif
!--------------------------------------------------------------------------------------------------
! report
write(6,'(1/,a)') ' ... reporting .............................................................'
write(6,'(1/,a,f12.2,a,es8.2,a,es9.2,a)') ' error divergence = ', &
err_div/divTol, ' (',err_div,' / m, tol = ',divTol,')'
write(6,'(a,f12.2,a,es8.2,a,es9.2,a)') ' error stress BC = ', &
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
write(6,'(/,a)') ' ==========================================================================='
flush(6)
end subroutine converged
!--------------------------------------------------------------------------------------------------
!> @brief forms the residual vector
!--------------------------------------------------------------------------------------------------
subroutine formResidual(da_local,x_local,f_local,dummy,ierr)
use numerics, only: &
itmax, &
itmin
use numerics, only: &
worldrank
use mesh, only: &
grid
use math, only: &
math_rotate_backward33, &
math_mul3333xx33
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRotation
use spectral_utilities, only: &
utilities_constitutiveResponse
use IO, only: &
IO_intOut
use FEsolving, only: &
terminallyIll
use homogenization, only: &
materialpoint_dPdF
implicit none
DM :: da_local
Vec :: x_local, f_local
PetscScalar, pointer,dimension(:,:,:,:) :: x_scal, f_scal
PetscScalar, dimension(8,3) :: x_elem, f_elem
PetscInt :: i, ii, j, jj, k, kk, ctr, ele
real(pReal), dimension(3,3) :: &
deltaF_aim
PetscInt :: &
PETScIter, &
nfuncs
PetscObject :: dummy
PetscErrorCode :: ierr
real(pReal), dimension(3,3,3,3) :: devNull
call SNESGetNumberFunctionEvals(mech_snes,nfuncs,ierr); CHKERRQ(ierr)
call SNESGetIterationNumber(mech_snes,PETScIter,ierr); CHKERRQ(ierr)
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1_pInt ! new increment
!--------------------------------------------------------------------------------------------------
! begin of new iteration
newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1_pInt
write(6,'(1x,a,3(a,'//IO_intOut(itmax)//'))') &
trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter+1, '≤', itmax
if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim (lab) =', transpose(math_rotate_backward33(F_aim,params%rotation_BC))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
endif newIteration
!--------------------------------------------------------------------------------------------------
! get deformation gradient
call DMDAVecGetArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
ctr = 0
do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
ctr = ctr + 1
x_elem(ctr,1:3) = x_scal(0:2,i+ii,j+jj,k+kk)
enddo; enddo; enddo
ii = i-xstart+1; jj = j-ystart+1; kk = k-zstart+1
F(1:3,1:3,ii,jj,kk) = math_rotate_backward33(F_aim,params%rotation_BC) + transpose(matmul(BMat,x_elem))
enddo; enddo; enddo
call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
call Utilities_constitutiveResponse(P_current,&
P_av,C_volAvg,devNull, &
F,params%timeinc,params%rotation_BC)
call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
!--------------------------------------------------------------------------------------------------
! stress BC handling
F_aim_lastIter = F_aim
deltaF_aim = math_mul3333xx33(S, P_av - params%stress_BC)
F_aim = F_aim - deltaF_aim
err_BC = maxval(abs(params%stress_mask * (P_av - params%stress_BC))) ! mask = 0.0 when no stress bc
!--------------------------------------------------------------------------------------------------
! constructing residual
call VecSet(f_local,0.0_pReal,ierr);CHKERRQ(ierr)
call DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
call DMDAVecGetArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
ele = 0
do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
ctr = 0
do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
ctr = ctr + 1
x_elem(ctr,1:3) = x_scal(0:2,i+ii,j+jj,k+kk)
enddo; enddo; enddo
ii = i-xstart+1; jj = j-ystart+1; kk = k-zstart+1
ele = ele + 1
f_elem = matmul(transpose(BMat),transpose(P_current(1:3,1:3,ii,jj,kk)))*detJ + &
matmul(HGMat,x_elem)*(materialpoint_dPdF(1,1,1,1,1,ele) + &
materialpoint_dPdF(2,2,2,2,1,ele) + &
materialpoint_dPdF(3,3,3,3,1,ele))/3.0_pReal
ctr = 0
do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
ctr = ctr + 1
f_scal(0:2,i+ii,j+jj,k+kk) = f_scal(0:2,i+ii,j+jj,k+kk) + f_elem(ctr,1:3)
enddo; enddo; enddo
enddo; enddo; enddo
call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! applying boundary conditions
call DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
if (zstart == 0) then
f_scal(0:2,xstart,ystart,zstart) = 0.0
f_scal(0:2,xend+1,ystart,zstart) = 0.0
f_scal(0:2,xstart,yend+1,zstart) = 0.0
f_scal(0:2,xend+1,yend+1,zstart) = 0.0
endif
if (zend + 1 == grid(3)) then
f_scal(0:2,xstart,ystart,zend+1) = 0.0
f_scal(0:2,xend+1,ystart,zend+1) = 0.0
f_scal(0:2,xstart,yend+1,zend+1) = 0.0
f_scal(0:2,xend+1,yend+1,zend+1) = 0.0
endif
call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
end subroutine formResidual
!--------------------------------------------------------------------------------------------------
!> @brief forms the FEM stiffness matrix
!--------------------------------------------------------------------------------------------------
subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr)
use mesh, only: &
mesh_ipCoordinates
use homogenization, only: &
materialpoint_dPdF
implicit none
DM :: da_local
Vec :: x_local, coordinates
Mat :: Jac_pre, Jac
MatStencil,dimension(4,24) :: row, col
PetscScalar,pointer,dimension(:,:,:,:) :: x_scal
PetscScalar,dimension(24,24) :: K_ele
PetscScalar,dimension(9,24) :: BMatFull
PetscInt :: i, ii, j, jj, k, kk, ctr, ele
PetscInt,dimension(3) :: rows
PetscScalar :: diag
PetscObject :: dummy
MatNullSpace :: matnull
PetscErrorCode :: ierr
BMatFull = 0.0
BMatFull(1:3,1 :8 ) = BMat
BMatFull(4:6,9 :16) = BMat
BMatFull(7:9,17:24) = BMat
call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,ierr); CHKERRQ(ierr)
call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,ierr); CHKERRQ(ierr)
call MatZeroEntries(Jac,ierr); CHKERRQ(ierr)
ele = 0
do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
ctr = 0
do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
ctr = ctr + 1
col(MatStencil_i,ctr ) = i+ii
col(MatStencil_j,ctr ) = j+jj
col(MatStencil_k,ctr ) = k+kk
col(MatStencil_c,ctr ) = 0
col(MatStencil_i,ctr+8 ) = i+ii
col(MatStencil_j,ctr+8 ) = j+jj
col(MatStencil_k,ctr+8 ) = k+kk
col(MatStencil_c,ctr+8 ) = 1
col(MatStencil_i,ctr+16) = i+ii
col(MatStencil_j,ctr+16) = j+jj
col(MatStencil_k,ctr+16) = k+kk
col(MatStencil_c,ctr+16) = 2
enddo; enddo; enddo
row = col
ele = ele + 1
K_ele = 0.0
K_ele(1 :8 ,1 :8 ) = HGMat*(materialpoint_dPdF(1,1,1,1,1,ele) + &
materialpoint_dPdF(2,2,2,2,1,ele) + &
materialpoint_dPdF(3,3,3,3,1,ele))/3.0_pReal
K_ele(9 :16,9 :16) = HGMat*(materialpoint_dPdF(1,1,1,1,1,ele) + &
materialpoint_dPdF(2,2,2,2,1,ele) + &
materialpoint_dPdF(3,3,3,3,1,ele))/3.0_pReal
K_ele(17:24,17:24) = HGMat*(materialpoint_dPdF(1,1,1,1,1,ele) + &
materialpoint_dPdF(2,2,2,2,1,ele) + &
materialpoint_dPdF(3,3,3,3,1,ele))/3.0_pReal
K_ele = K_ele + &
matmul(transpose(BMatFull), &
matmul(reshape(reshape(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,ele), &
shape=[3,3,3,3], order=[2,1,4,3]),shape=[9,9]),BMatFull))*detJ
call MatSetValuesStencil(Jac,24,row,24,col,K_ele,ADD_VALUES,ierr)
CHKERRQ(ierr)
enddo; enddo; enddo
call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! applying boundary conditions
rows = [0, 1, 2]
diag = (C_volAvg(1,1,1,1)/delta(1)**2.0_pReal + &
C_volAvg(2,2,2,2)/delta(2)**2.0_pReal + &
C_volAvg(3,3,3,3)/delta(3)**2.0_pReal)*detJ
call MatZeroRowsColumns(Jac,size(rows),rows,diag,PETSC_NULL_VEC,PETSC_NULL_VEC,ierr)
CHKERRQ(ierr)
call DMGetGlobalVector(da_local,coordinates,ierr);CHKERRQ(ierr)
call DMDAVecGetArrayF90(da_local,coordinates,x_scal,ierr);CHKERRQ(ierr)
ele = 0
do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
ele = ele + 1
x_scal(0:2,i,j,k) = mesh_ipCoordinates(1:3,1,ele)
enddo; enddo; enddo
call DMDAVecRestoreArrayF90(da_local,coordinates,x_scal,ierr);CHKERRQ(ierr) ! initialize to undeformed coordinates (ToDo: use ip coordinates)
call MatNullSpaceCreateRigidBody(coordinates,matnull,ierr);CHKERRQ(ierr) ! get rigid body deformation modes
call DMRestoreGlobalVector(da_local,coordinates,ierr);CHKERRQ(ierr)
call MatSetNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
call MatSetNearNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
call MatNullSpaceDestroy(matnull,ierr); CHKERRQ(ierr)
end subroutine formJacobian
end module grid_mech_FEM

659
src/grid_mech_spectral_polarisation.f90
View File

@ -1,659 +0,0 @@
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Grid solver for mechanics: Spectral Polarisation
!--------------------------------------------------------------------------------------------------
module grid_mech_spectral_polarisation
#include <petsc/finclude/petscsnes.h>
#include <petsc/finclude/petscdmda.h>
use PETScdmda
use PETScsnes
use prec, only: &
pReal
use math, only: &
math_I3
use spectral_utilities, only: &
tSolutionState, &
tSolutionParams
implicit none
private
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams), private :: params
type, private :: tNumerics
logical :: &
update_gamma !< update gamma operator with current stiffness
end type tNumerics
type(tNumerics) :: num ! numerics parameters. Better name?
!--------------------------------------------------------------------------------------------------
! PETSc data
DM, private :: da
SNES, private :: snes
Vec, private :: solution_vec
!--------------------------------------------------------------------------------------------------
! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: &
F_lastInc, & !< field of previous compatible deformation gradients
F_tau_lastInc, & !< field of previous incompatible deformation gradient
Fdot, & !< field of assumed rate of compatible deformation gradient
F_tauDot !< field of assumed rate of incopatible deformation gradient
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
real(pReal), private, dimension(3,3) :: &
F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient
F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastInc = math_I3, & !< previous average deformation gradient
F_av = 0.0_pReal, & !< average incompatible def grad field
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress
character(len=1024), private :: incInfo !< time and increment information
real(pReal), private, dimension(3,3,3,3) :: &
C_volAvg = 0.0_pReal, & !< current volume average stiffness
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness
C_minMaxAvgLastInc = 0.0_pReal, & !< previous (min+max)/2 stiffness
S = 0.0_pReal, & !< current compliance (filled up with zeros)
C_scale = 0.0_pReal, &
S_scale = 0.0_pReal
real(pReal), private :: &
err_BC, & !< deviation from stress BC
err_curl, & !< RMS of curl of F
err_div !< RMS of div of P
integer, private :: &
totalIter = 0 !< total iteration in current increment
public :: &
grid_mech_spectral_polarisation_init, &
grid_mech_spectral_polarisation_solution, &
grid_mech_spectral_polarisation_forward
private :: &
converged, &
formResidual
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
subroutine grid_mech_spectral_polarisation_init
use IO, only: &
IO_intOut, &
IO_error, &
IO_open_jobFile_binary
use FEsolving, only: &
restartInc
use config, only :&
config_numerics
use numerics, only: &
worldrank, &
worldsize, &
petsc_options
use homogenization, only: &
materialpoint_F0
use DAMASK_interface, only: &
getSolverJobName
use spectral_utilities, only: &
utilities_constitutiveResponse, &
utilities_updateGamma, &
utilities_updateIPcoords, &
wgt
use mesh, only: &
grid, &
grid3
use math, only: &
math_invSym3333
implicit none
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: &
FandF_tau, & ! overall pointer to solution data
F, & ! specific (sub)pointer
F_tau ! specific (sub)pointer
PetscInt, dimension(worldsize) :: localK
integer :: fileUnit
character(len=1024) :: rankStr
write(6,'(/,a)') ' <<<+- grid_mech_spectral_polarisation init -+>>>'
write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
write(6,'(a)') ' https://doi.org/10.1016/j.ijplas.2014.02.006'
num%update_gamma = config_numerics%getInt('update_gamma',defaultVal=0) > 0
!--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type ngmres',ierr)
CHKERRQ(ierr)
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_options),ierr)
CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! allocate global fields
allocate (F_lastInc (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate (Fdot (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate (F_tau_lastInc(3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate (F_tauDot (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
localK = 0
localK(worldrank+1) = grid3
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr)
call DMDACreate3d(PETSC_COMM_WORLD, &
DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
grid(1),grid(2),grid(3), & ! global grid
1 , 1, worldsize, &
18, 0, & ! #dof (F tensor), ghost boundary width (domain overlap)
[grid(1)],[grid(2)],localK, & ! local grid
da,ierr) ! handle, error
CHKERRQ(ierr)
call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) ! connect snes to da
call DMsetFromOptions(da,ierr); CHKERRQ(ierr)
call DMsetUp(da,ierr); CHKERRQ(ierr)
call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 18, i.e. every def grad tensor)
call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector
CHKERRQ(ierr)
call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "converged"
CHKERRQ(ierr)
call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
!--------------------------------------------------------------------------------------------------
! init fields
call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! places pointer on PETSc data
F => FandF_tau( 0: 8,:,:,:)
F_tau => FandF_tau( 9:17,:,:,:)
restart: if (restartInc > 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') ' reading values of increment ', restartInc, ' from file'
fileUnit = IO_open_jobFile_binary('F_aim')
read(fileUnit) F_aim; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim_lastInc')
read(fileUnit) F_aim_lastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aimDot')
read(fileUnit) F_aimDot; close(fileUnit)
write(rankStr,'(a1,i0)')'_',worldrank
fileUnit = IO_open_jobFile_binary('F'//trim(rankStr))
read(fileUnit) F; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_lastInc'//trim(rankStr))
read(fileUnit) F_lastInc; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_tau'//trim(rankStr))
read(fileUnit) F_tau; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_tau_lastInc'//trim(rankStr))
read(fileUnit) F_tau_lastInc; close (fileUnit)
elseif (restartInc == 0) then restart
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
F = reshape(F_lastInc,[9,grid(1),grid(2),grid3])
F_tau = 2.0_pReal*F
F_tau_lastInc = 2.0_pReal*F_lastInc
endif restart
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call Utilities_updateIPcoords(reshape(F,shape(F_lastInc)))
call Utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
reshape(F,shape(F_lastInc)), & ! target F
0.0_pReal, & ! time increment
math_I3) ! no rotation of boundary condition
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! deassociate pointer
restartRead: if (restartInc > 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') ' reading more values of increment ', restartInc, ' from file'
fileUnit = IO_open_jobFile_binary('C_volAvg')
read(fileUnit) C_volAvg; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_volAvgLastInv')
read(fileUnit) C_volAvgLastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_ref')
read(fileUnit) C_minMaxAvg; close(fileUnit)
endif restartRead
call Utilities_updateGamma(C_minMaxAvg,.true.)
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
end subroutine grid_mech_spectral_polarisation_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the Polarisation scheme with internal iterations
!--------------------------------------------------------------------------------------------------
function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)
use math, only: &
math_invSym3333
use spectral_utilities, only: &
tBoundaryCondition, &
utilities_maskedCompliance, &
utilities_updateGamma
use FEsolving, only: &
restartWrite, &
terminallyIll
implicit none
!--------------------------------------------------------------------------------------------------
! input data for solution
character(len=*), intent(in) :: &
incInfoIn
real(pReal), intent(in) :: &
timeinc, & !< time increment of current solution
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
! PETSc Data
PetscErrorCode :: ierr
SNESConvergedReason :: reason
incInfo = incInfoIn
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = Utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
if (num%update_gamma) then
call utilities_updateGamma(C_minMaxAvg,restartWrite)
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
endif
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%maskFloat
params%stress_BC = stress_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!--------------------------------------------------------------------------------------------------
! solve BVP
call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! check convergence
call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
solution%converged = reason > 0
solution%iterationsNeeded = totalIter
solution%termIll = terminallyIll
terminallyIll = .false.
end function grid_mech_spectral_polarisation_solution
!--------------------------------------------------------------------------------------------------
!> @brief forwarding routine
!> @details find new boundary conditions and best F estimate for end of current timestep
!> possibly writing restart information, triggering of state increment in DAMASK, and updating of IPcoordinates
!--------------------------------------------------------------------------------------------------
subroutine grid_mech_spectral_polarisation_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC)
use math, only: &
math_mul3333xx33, &
math_rotate_backward33
use numerics, only: &
worldrank
use homogenization, only: &
materialpoint_F0
use mesh, only: &
grid, &
grid3
use CPFEM2, only: &
CPFEM_age
use spectral_utilities, only: &
utilities_calculateRate, &
utilities_forwardField, &
utilities_updateIPcoords, &
tBoundaryCondition, &
cutBack
use IO, only: &
IO_open_jobFile_binary
use FEsolving, only: &
restartWrite
implicit none
logical, intent(in) :: &
guess
real(pReal), intent(in) :: &
timeinc_old, &
timeinc, &
loadCaseTime !< remaining time of current load case
type(tBoundaryCondition), intent(in) :: &
stress_BC, &
deformation_BC
real(pReal), dimension(3,3), intent(in) ::&
rotation_BC
PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau
integer :: i, j, k
real(pReal), dimension(3,3) :: F_lambda33
integer :: fileUnit
character(len=32) :: rankStr
call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
F => FandF_tau( 0: 8,:,:,:)
F_tau => FandF_tau( 9:17,:,:,:)
if (cutBack) then
C_volAvg = C_volAvgLastInc ! QUESTION: where is this required?
C_minMaxAvg = C_minMaxAvgLastInc ! QUESTION: where is this required?
else
!--------------------------------------------------------------------------------------------------
! restart information for spectral solver
if (restartWrite) then ! QUESTION: where is this logical properly set?
write(6,'(/,a)') ' writing converged results for restart'
flush(6)
if (worldrank == 0) then
fileUnit = IO_open_jobFile_binary('C_volAvg','w')
write(fileUnit) C_volAvg; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_volAvgLastInv','w')
write(fileUnit) C_volAvgLastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim','w')
write(fileUnit) F_aim; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim_lastInc','w')
write(fileUnit) F_aim_lastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aimDot','w')
write(fileUnit) F_aimDot; close(fileUnit)
endif
write(rankStr,'(a1,i0)')'_',worldrank
fileUnit = IO_open_jobFile_binary('F'//trim(rankStr),'w')
write(fileUnit) F; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_lastInc'//trim(rankStr),'w')
write(fileUnit) F_lastInc; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_tau'//trim(rankStr),'w')
write(fileUnit) F_tau; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_tau_lastInc'//trim(rankStr),'w')
write(fileUnit) F_tau_lastInc; close (fileUnit)
endif
call CPFEM_age ! age state and kinematics
call utilities_updateIPcoords(F)
C_volAvgLastInc = C_volAvg
C_minMaxAvgLastInc = C_minMaxAvg
F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess)
F_aim_lastInc = F_aim
!--------------------------------------------------------------------------------------------------
! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values
elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime
endif
Fdot = utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, &
math_rotate_backward33(F_aimDot,rotation_BC))
F_tauDot = utilities_calculateRate(guess, &
F_tau_lastInc,reshape(F_tau,[3,3,grid(1),grid(2),grid3]), timeinc_old, &
math_rotate_backward33(F_aimDot,rotation_BC))
F_lastInc = reshape(F, [3,3,grid(1),grid(2),grid3]) ! winding F forward
F_tau_lastInc = reshape(F_tau, [3,3,grid(1),grid(2),grid3]) ! winding F_tau forward
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
endif
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc
F = reshape(utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average
math_rotate_backward33(F_aim,rotation_BC)),&
[9,grid(1),grid(2),grid3])
if (guess) then
F_tau = reshape(Utilities_forwardField(timeinc,F_tau_lastInc,F_taudot), &
[9,grid(1),grid(2),grid3]) ! does not have any average value as boundary condition
else
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1)
F_lambda33 = reshape(F_tau(1:9,i,j,k)-F(1:9,i,j,k),[3,3])
F_lambda33 = math_mul3333xx33(S_scale,matmul(F_lambda33, &
math_mul3333xx33(C_scale,&
matmul(transpose(F_lambda33),&
F_lambda33)-math_I3))*0.5_pReal)&
+ math_I3
F_tau(1:9,i,j,k) = reshape(F_lambda33,[9])+F(1:9,i,j,k)
enddo; enddo; enddo
endif
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
end subroutine grid_mech_spectral_polarisation_forward
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
subroutine converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr)
use numerics, only: &
itmax, &
itmin, &
err_div_tolRel, &
err_div_tolAbs, &
err_curl_tolRel, &
err_curl_tolAbs, &
err_stress_tolRel, &
err_stress_tolAbs
use FEsolving, only: &
terminallyIll
implicit none
SNES :: snes_local
PetscInt :: PETScIter
PetscReal :: &
xnorm, & ! not used
snorm, & ! not used
fnorm ! not used
SNESConvergedReason :: reason
PetscObject :: dummy
PetscErrorCode :: ierr
real(pReal) :: &
curlTol, &
divTol, &
BCTol
curlTol = max(maxval(abs(F_aim-math_I3))*err_curl_tolRel ,err_curl_tolAbs)
divTol = max(maxval(abs(P_av)) *err_div_tolRel ,err_div_tolAbs)
BCTol = max(maxval(abs(P_av)) *err_stress_tolRel,err_stress_tolAbs)
if ((totalIter >= itmin .and. &
all([ err_div /divTol, &
err_curl/curlTol, &
err_BC /BCTol ] < 1.0_pReal)) &
.or. terminallyIll) then
reason = 1
elseif (totalIter >= itmax) then
reason = -1
else
reason = 0
endif
!--------------------------------------------------------------------------------------------------
! report
write(6,'(1/,a)') ' ... reporting .............................................................'
write(6,'(1/,a,f12.2,a,es8.2,a,es9.2,a)') ' error divergence = ', &
err_div/divTol, ' (',err_div, ' / m, tol = ',divTol,')'
write(6, '(a,f12.2,a,es8.2,a,es9.2,a)') ' error curl = ', &
err_curl/curlTol,' (',err_curl,' -, tol = ',curlTol,')'
write(6, '(a,f12.2,a,es8.2,a,es9.2,a)') ' error BC = ', &
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
write(6,'(/,a)') ' ==========================================================================='
flush(6)
end subroutine converged
!--------------------------------------------------------------------------------------------------
!> @brief forms the polarisation residual vector
!--------------------------------------------------------------------------------------------------
subroutine formResidual(in, FandF_tau, &
residuum, dummy,ierr)
use numerics, only: &
itmax, &
itmin, &
polarAlpha, &
polarBeta
use mesh, only: &
grid, &
grid3
use math, only: &
math_rotate_forward33, &
math_rotate_backward33, &
math_mul3333xx33, &
math_invSym3333
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRotation
use spectral_utilities, only: &
wgt, &
tensorField_real, &
utilities_FFTtensorForward, &
utilities_fourierGammaConvolution, &
utilities_FFTtensorBackward, &
utilities_constitutiveResponse, &
utilities_divergenceRMS, &
utilities_curlRMS
use IO, only: &
IO_intOut
use homogenization, only: &
materialpoint_dPdF
use FEsolving, only: &
terminallyIll
implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: in !< DMDA info (needs to be named "in" for macros like XRANGE to work)
PetscScalar, dimension(3,3,2,XG_RANGE,YG_RANGE,ZG_RANGE), &
target, intent(in) :: FandF_tau
PetscScalar, dimension(3,3,2,X_RANGE,Y_RANGE,Z_RANGE),&
target, intent(out) :: residuum !< residuum field
PetscScalar, pointer, dimension(:,:,:,:,:) :: &
F, &
F_tau, &
residual_F, &
residual_F_tau
PetscInt :: &
PETScIter, &
nfuncs
PetscObject :: dummy
PetscErrorCode :: ierr
integer :: &
i, j, k, e
F => FandF_tau(1:3,1:3,1,&
XG_RANGE,YG_RANGE,ZG_RANGE)
F_tau => FandF_tau(1:3,1:3,2,&
XG_RANGE,YG_RANGE,ZG_RANGE)
residual_F => residuum(1:3,1:3,1,&
X_RANGE, Y_RANGE, Z_RANGE)
residual_F_tau => residuum(1:3,1:3,2,&
X_RANGE, Y_RANGE, Z_RANGE)
F_av = sum(sum(sum(F,dim=5),dim=4),dim=3) * wgt
call MPI_Allreduce(MPI_IN_PLACE,F_av,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
!--------------------------------------------------------------------------------------------------
! begin of new iteration
newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1
write(6,'(1x,a,3(a,'//IO_intOut(itmax)//'))') &
trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter, '≤', itmax
if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim (lab) =', transpose(math_rotate_backward33(F_aim,params%rotation_BC))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
endif newIteration
!--------------------------------------------------------------------------------------------------
!
tensorField_real = 0.0_pReal
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1)
tensorField_real(1:3,1:3,i,j,k) = &
polarBeta*math_mul3333xx33(C_scale,F(1:3,1:3,i,j,k) - math_I3) -&
polarAlpha*matmul(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))
enddo; enddo; enddo
!--------------------------------------------------------------------------------------------------
! doing convolution in Fourier space
call utilities_FFTtensorForward
call utilities_fourierGammaConvolution(math_rotate_backward33(polarBeta*F_aim,params%rotation_BC))
call utilities_FFTtensorBackward
!--------------------------------------------------------------------------------------------------
! constructing residual
residual_F_tau = polarBeta*F - tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3)
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
call utilities_constitutiveResponse(residual_F, & ! "residuum" gets field of first PK stress (to save memory)
P_av,C_volAvg,C_minMaxAvg, &
F - residual_F_tau/polarBeta,params%timeinc,params%rotation_BC)
call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
!--------------------------------------------------------------------------------------------------
! stress BC handling
F_aim = F_aim - math_mul3333xx33(S, ((P_av - params%stress_BC))) ! S = 0.0 for no bc
err_BC = maxval(abs((1.0_pReal-params%stress_mask) * math_mul3333xx33(C_scale,F_aim &
-math_rotate_forward33(F_av,params%rotation_BC)) + &
params%stress_mask * (P_av-params%stress_BC))) ! mask = 0.0 for no bc
! calculate divergence
tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residual_F !< stress field in disguise
call utilities_FFTtensorForward
err_div = Utilities_divergenceRMS() !< root mean squared error in divergence of stress
!--------------------------------------------------------------------------------------------------
! constructing residual
e = 0
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1)
e = e + 1
residual_F(1:3,1:3,i,j,k) = &
math_mul3333xx33(math_invSym3333(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,e) + C_scale), &
residual_F(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))) &
+ residual_F_tau(1:3,1:3,i,j,k)
enddo; enddo; enddo
!--------------------------------------------------------------------------------------------------
! calculating curl
tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = F
call utilities_FFTtensorForward
err_curl = Utilities_curlRMS()
end subroutine formResidual
end module grid_mech_spectral_polarisation

139
src/homogenization.f90
View File

@ -6,7 +6,6 @@
!--------------------------------------------------------------------------------------------------
module homogenization
use prec, only: &
pInt, &
pReal
!--------------------------------------------------------------------------------------------------
@ -21,7 +20,7 @@ module homogenization
materialpoint_dPdF !< tangent of first P--K stress at IP
real(pReal), dimension(:,:,:), allocatable, public :: &
materialpoint_results !< results array of material point
integer(pInt), public, protected :: &
integer, public, protected :: &
materialpoint_sizeResults, &
homogenization_maxSizePostResults, &
thermal_maxSizePostResults, &
@ -40,6 +39,30 @@ module homogenization
logical, dimension(:,:,:), allocatable, private :: &
materialpoint_doneAndHappy
interface
module subroutine mech_none_init
end subroutine mech_none_init
module subroutine mech_isostrain_init
end subroutine mech_isostrain_init
module subroutine mech_isostrain_partitionDeformation(F,avgF)
real(pReal), dimension (:,:,:), intent(out) :: F !< partitioned deformation gradient
real(pReal), dimension (3,3), intent(in) :: avgF !< average deformation gradient at material point
end subroutine mech_isostrain_partitionDeformation
module subroutine mech_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,instance)
real(pReal), dimension (3,3), intent(out) :: avgP !< average stress at material point
real(pReal), dimension (3,3,3,3), intent(out) :: dAvgPdAvgF !< average stiffness at material point
real(pReal), dimension (:,:,:), intent(in) :: P !< partitioned stresses
real(pReal), dimension (:,:,:,:,:), intent(in) :: dPdF !< partitioned stiffnesses
integer, intent(in) :: instance
end subroutine mech_isostrain_averageStressAndItsTangent
end interface
public :: &
homogenization_init, &
materialpoint_stressAndItsTangent, &
@ -78,9 +101,7 @@ subroutine homogenization_init
config_homogenization, &
homogenization_name
use material
use homogenization_none
use homogenization_isostrain
use homogenization_RGC
use homogenization_mech_RGC
use thermal_isothermal
use thermal_adiabatic
use thermal_conduction
@ -92,17 +113,17 @@ subroutine homogenization_init
worldrank
implicit none
integer(pInt), parameter :: FILEUNIT = 200_pInt
integer(pInt) :: e,i,p
integer(pInt), dimension(:,:), pointer :: thisSize
integer(pInt), dimension(:) , pointer :: thisNoutput
integer, parameter :: FILEUNIT = 200
integer :: e,i,p
integer, dimension(:,:), pointer :: thisSize
integer, dimension(:) , pointer :: thisNoutput
character(len=64), dimension(:,:), pointer :: thisOutput
character(len=32) :: outputName !< name of output, intermediate fix until HDF5 output is ready
logical :: valid
if (any(homogenization_type == HOMOGENIZATION_NONE_ID)) call homogenization_none_init
if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call homogenization_isostrain_init
if (any(homogenization_type == HOMOGENIZATION_NONE_ID)) call mech_none_init
if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call mech_isostrain_init
if (any(homogenization_type == HOMOGENIZATION_RGC_ID)) call homogenization_RGC_init
if (any(thermal_type == THERMAL_isothermal_ID)) call thermal_isothermal_init
@ -232,9 +253,9 @@ subroutine homogenization_init
!--------------------------------------------------------------------------------------------------
! allocate and initialize global state and postresutls variables
homogenization_maxSizePostResults = 0_pInt
thermal_maxSizePostResults = 0_pInt
damage_maxSizePostResults = 0_pInt
homogenization_maxSizePostResults = 0
thermal_maxSizePostResults = 0
damage_maxSizePostResults = 0
do p = 1,size(config_homogenization)
homogenization_maxSizePostResults = max(homogenization_maxSizePostResults,homogState (p)%sizePostResults)
thermal_maxSizePostResults = max(thermal_maxSizePostResults, thermalState (p)%sizePostResults)
@ -252,7 +273,7 @@ subroutine homogenization_init
write(6,'(/,a)') ' <<<+- homogenization init -+>>>'
if (iand(debug_level(debug_homogenization), debug_levelBasic) /= 0_pInt) then
if (iand(debug_level(debug_homogenization), debug_levelBasic) /= 0) then
#ifdef TODO
write(6,'(a32,1x,7(i8,1x))') 'homogenization_state0: ', shape(homogenization_state0)
write(6,'(a32,1x,7(i8,1x))') 'homogenization_subState0: ', shape(homogenization_subState0)
@ -275,7 +296,7 @@ subroutine homogenization_init
flush(6)
if (debug_g < 1 .or. debug_g > homogenization_Ngrains(mesh_element(3,debug_e))) &
call IO_error(602_pInt,ext_msg='constituent', el=debug_e, g=debug_g)
call IO_error(602,ext_msg='constituent', el=debug_e, g=debug_g)
end subroutine homogenization_init
@ -344,7 +365,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
implicit none
real(pReal), intent(in) :: dt !< time increment
logical, intent(in) :: updateJaco !< initiating Jacobian update
integer(pInt) :: &
integer :: &
NiterationHomog, &
NiterationMPstate, &
g, & !< grain number
@ -354,7 +375,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
myNgrains
#ifdef DEBUG
if (iand(debug_level(debug_homogenization), debug_levelBasic) /= 0_pInt) then
if (iand(debug_level(debug_homogenization), debug_levelBasic) /= 0) then
write(6,'(/a,i5,1x,i2)') '<< HOMOG >> Material Point start at el ip ', debug_e, debug_i
write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< HOMOG >> F0', &
@ -372,7 +393,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
plasticState (phaseAt(g,i,e))%partionedState0(:,phasememberAt(g,i,e)) = &
plasticState (phaseAt(g,i,e))%state0( :,phasememberAt(g,i,e))
do mySource = 1_pInt, phase_Nsources(phaseAt(g,i,e))
do mySource = 1, phase_Nsources(phaseAt(g,i,e))
sourceState(phaseAt(g,i,e))%p(mySource)%partionedState0(:,phasememberAt(g,i,e)) = &
sourceState(phaseAt(g,i,e))%p(mySource)%state0( :,phasememberAt(g,i,e))
enddo
@ -393,19 +414,19 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
materialpoint_requested(i,e) = .true. ! everybody requires calculation
endforall
forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
homogState(material_homogenizationAt(e))%sizeState > 0_pInt) &
homogState(material_homogenizationAt(e))%sizeState > 0) &
homogState(material_homogenizationAt(e))%subState0(:,mappingHomogenization(1,i,e)) = &
homogState(material_homogenizationAt(e))%State0( :,mappingHomogenization(1,i,e)) ! ...internal homogenization state
forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
thermalState(material_homogenizationAt(e))%sizeState > 0_pInt) &
thermalState(material_homogenizationAt(e))%sizeState > 0) &
thermalState(material_homogenizationAt(e))%subState0(:,mappingHomogenization(1,i,e)) = &
thermalState(material_homogenizationAt(e))%State0( :,mappingHomogenization(1,i,e)) ! ...internal thermal state
forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
damageState(material_homogenizationAt(e))%sizeState > 0_pInt) &
damageState(material_homogenizationAt(e))%sizeState > 0) &
damageState(material_homogenizationAt(e))%subState0(:,mappingHomogenization(1,i,e)) = &
damageState(material_homogenizationAt(e))%State0( :,mappingHomogenization(1,i,e)) ! ...internal damage state
enddo
NiterationHomog = 0_pInt
NiterationHomog = 0
cutBackLooping: do while (.not. terminallyIll .and. &
any(materialpoint_subStep(:,FEsolving_execELem(1):FEsolving_execElem(2)) > subStepMinHomog))
@ -417,9 +438,9 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
converged: if ( materialpoint_converged(i,e) ) then
#ifdef DEBUG
if (iand(debug_level(debug_homogenization), debug_levelExtensive) /= 0_pInt &
if (iand(debug_level(debug_homogenization), debug_levelExtensive) /= 0 &
.and. ((e == debug_e .and. i == debug_i) &
.or. .not. iand(debug_level(debug_homogenization),debug_levelSelective) /= 0_pInt)) then
.or. .not. iand(debug_level(debug_homogenization),debug_levelSelective) /= 0)) then
write(6,'(a,1x,f12.8,1x,a,1x,f12.8,1x,a,i8,1x,i2/)') '<< HOMOG >> winding forward from', &
materialpoint_subFrac(i,e), 'to current materialpoint_subFrac', &
materialpoint_subFrac(i,e)+materialpoint_subStep(i,e),'in materialpoint_stressAndItsTangent at el ip',e,i
@ -456,29 +477,29 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
do g = 1,myNgrains
plasticState (phaseAt(g,i,e))%partionedState0(:,phasememberAt(g,i,e)) = &
plasticState (phaseAt(g,i,e))%state( :,phasememberAt(g,i,e))
do mySource = 1_pInt, phase_Nsources(phaseAt(g,i,e))
do mySource = 1, phase_Nsources(phaseAt(g,i,e))
sourceState(phaseAt(g,i,e))%p(mySource)%partionedState0(:,phasememberAt(g,i,e)) = &
sourceState(phaseAt(g,i,e))%p(mySource)%state( :,phasememberAt(g,i,e))
enddo
enddo
forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
homogState(material_homogenizationAt(e))%sizeState > 0_pInt) &
homogState(material_homogenizationAt(e))%sizeState > 0) &
homogState(material_homogenizationAt(e))%subState0(:,mappingHomogenization(1,i,e)) = &
homogState(material_homogenizationAt(e))%State( :,mappingHomogenization(1,i,e)) ! ...internal homogenization state
forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
thermalState(material_homogenizationAt(e))%sizeState > 0_pInt) &
thermalState(material_homogenizationAt(e))%sizeState > 0) &
thermalState(material_homogenizationAt(e))%subState0(:,mappingHomogenization(1,i,e)) = &
thermalState(material_homogenizationAt(e))%State( :,mappingHomogenization(1,i,e)) ! ...internal thermal state
forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
damageState(material_homogenizationAt(e))%sizeState > 0_pInt) &
damageState(material_homogenizationAt(e))%sizeState > 0) &
damageState(material_homogenizationAt(e))%subState0(:,mappingHomogenization(1,i,e)) = &
damageState(material_homogenizationAt(e))%State( :,mappingHomogenization(1,i,e)) ! ...internal damage state
materialpoint_subF0(1:3,1:3,i,e) = materialpoint_subF(1:3,1:3,i,e) ! ...def grad
endif steppingNeeded
else converged
if ( (myNgrains == 1_pInt .and. materialpoint_subStep(i,e) <= 1.0 ) .or. & ! single grain already tried internal subStepping in crystallite
if ( (myNgrains == 1 .and. materialpoint_subStep(i,e) <= 1.0 ) .or. & ! single grain already tried internal subStepping in crystallite
subStepSizeHomog * materialpoint_subStep(i,e) <= subStepMinHomog ) then ! would require too small subStep
! cutback makes no sense
!$OMP FLUSH(terminallyIll)
@ -494,9 +515,9 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
materialpoint_subStep(i,e) = subStepSizeHomog * materialpoint_subStep(i,e) ! crystallite had severe trouble, so do a significant cutback
#ifdef DEBUG
if (iand(debug_level(debug_homogenization), debug_levelExtensive) /= 0_pInt &
if (iand(debug_level(debug_homogenization), debug_levelExtensive) /= 0 &
.and. ((e == debug_e .and. i == debug_i) &
.or. .not. iand(debug_level(debug_homogenization), debug_levelSelective) /= 0_pInt)) then
.or. .not. iand(debug_level(debug_homogenization), debug_levelSelective) /= 0)) then
write(6,'(a,1x,f12.8,a,i8,1x,i2/)') &
'<< HOMOG >> cutback step in materialpoint_stressAndItsTangent with new materialpoint_subStep:',&
materialpoint_subStep(i,e),' at el ip',e,i
@ -518,21 +539,21 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
do g = 1, myNgrains
plasticState (phaseAt(g,i,e))%state( :,phasememberAt(g,i,e)) = &
plasticState (phaseAt(g,i,e))%partionedState0(:,phasememberAt(g,i,e))
do mySource = 1_pInt, phase_Nsources(phaseAt(g,i,e))
do mySource = 1, phase_Nsources(phaseAt(g,i,e))
sourceState(phaseAt(g,i,e))%p(mySource)%state( :,phasememberAt(g,i,e)) = &
sourceState(phaseAt(g,i,e))%p(mySource)%partionedState0(:,phasememberAt(g,i,e))
enddo
enddo
forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
homogState(material_homogenizationAt(e))%sizeState > 0_pInt) &
homogState(material_homogenizationAt(e))%sizeState > 0) &
homogState(material_homogenizationAt(e))%State( :,mappingHomogenization(1,i,e)) = &
homogState(material_homogenizationAt(e))%subState0(:,mappingHomogenization(1,i,e)) ! ...internal homogenization state
forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
thermalState(material_homogenizationAt(e))%sizeState > 0_pInt) &
thermalState(material_homogenizationAt(e))%sizeState > 0) &
thermalState(material_homogenizationAt(e))%State( :,mappingHomogenization(1,i,e)) = &
thermalState(material_homogenizationAt(e))%subState0(:,mappingHomogenization(1,i,e)) ! ...internal thermal state
forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
damageState(material_homogenizationAt(e))%sizeState > 0_pInt) &
damageState(material_homogenizationAt(e))%sizeState > 0) &
damageState(material_homogenizationAt(e))%State( :,mappingHomogenization(1,i,e)) = &
damageState(material_homogenizationAt(e))%subState0(:,mappingHomogenization(1,i,e)) ! ...internal damage state
endif
@ -550,7 +571,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
enddo elementLooping1
!$OMP END PARALLEL DO
NiterationMPstate = 0_pInt
NiterationMPstate = 0
convergenceLooping: do while (.not. terminallyIll .and. &
any( materialpoint_requested(:,FEsolving_execELem(1):FEsolving_execElem(2)) &
@ -606,7 +627,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
enddo convergenceLooping
NiterationHomog = NiterationHomog + 1_pInt
NiterationHomog = NiterationHomog + 1
enddo cutBackLooping
@ -652,7 +673,7 @@ subroutine materialpoint_postResults
crystallite_postResults
implicit none
integer(pInt) :: &
integer :: &
thePos, &
theSize, &
myNgrains, &
@ -666,21 +687,21 @@ subroutine materialpoint_postResults
myNgrains = homogenization_Ngrains(mesh_element(3,e))
myCrystallite = microstructure_crystallite(mesh_element(4,e))
IpLooping: do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
thePos = 0_pInt
thePos = 0
theSize = homogState (material_homogenizationAt(e))%sizePostResults &
+ thermalState (material_homogenizationAt(e))%sizePostResults &
+ damageState (material_homogenizationAt(e))%sizePostResults
materialpoint_results(thePos+1,i,e) = real(theSize,pReal) ! tell size of homogenization results
thePos = thePos + 1_pInt
thePos = thePos + 1
if (theSize > 0_pInt) then ! any homogenization results to mention?
if (theSize > 0) then ! any homogenization results to mention?
materialpoint_results(thePos+1:thePos+theSize,i,e) = postResults(i,e) ! tell homogenization results
thePos = thePos + theSize
endif
materialpoint_results(thePos+1,i,e) = real(myNgrains,pReal) ! tell number of grains at materialpoint
thePos = thePos + 1_pInt
thePos = thePos + 1
grainLooping :do g = 1,myNgrains
theSize = 1 + crystallite_sizePostResults(myCrystallite) + &
@ -710,13 +731,11 @@ subroutine partitionDeformation(ip,el)
HOMOGENIZATION_RGC_ID
use crystallite, only: &
crystallite_partionedF
use homogenization_isostrain, only: &
homogenization_isostrain_partitionDeformation
use homogenization_RGC, only: &
use homogenization_mech_RGC, only: &
homogenization_RGC_partitionDeformation
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ip, & !< integration point
el !< element number
@ -726,7 +745,7 @@ subroutine partitionDeformation(ip,el)
crystallite_partionedF(1:3,1:3,1,ip,el) = materialpoint_subF(1:3,1:3,ip,el)
case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization
call homogenization_isostrain_partitionDeformation(&
call mech_isostrain_partitionDeformation(&
crystallite_partionedF(1:3,1:3,1:homogenization_Ngrains(mesh_element(3,el)),ip,el), &
materialpoint_subF(1:3,1:3,ip,el))
@ -761,7 +780,7 @@ function updateState(ip,el)
crystallite_dPdF, &
crystallite_partionedF,&
crystallite_partionedF0
use homogenization_RGC, only: &
use homogenization_mech_RGC, only: &
homogenization_RGC_updateState
use thermal_adiabatic, only: &
thermal_adiabatic_updateState
@ -769,7 +788,7 @@ function updateState(ip,el)
damage_local_updateState
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ip, & !< integration point
el !< element number
logical, dimension(2) :: updateState
@ -825,13 +844,11 @@ subroutine averageStressAndItsTangent(ip,el)
HOMOGENIZATION_RGC_ID
use crystallite, only: &
crystallite_P,crystallite_dPdF
use homogenization_isostrain, only: &
homogenization_isostrain_averageStressAndItsTangent
use homogenization_RGC, only: &
use homogenization_mech_RGC, only: &
homogenization_RGC_averageStressAndItsTangent
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ip, & !< integration point
el !< element number
@ -841,7 +858,7 @@ subroutine averageStressAndItsTangent(ip,el)
materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el) = crystallite_dPdF(1:3,1:3,1:3,1:3,1,ip,el)
case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization
call homogenization_isostrain_averageStressAndItsTangent(&
call mech_isostrain_averageStressAndItsTangent(&
materialpoint_P(1:3,1:3,ip,el), &
materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el),&
crystallite_P(1:3,1:3,1:homogenization_Ngrains(mesh_element(3,el)),ip,el), &
@ -888,7 +905,7 @@ function postResults(ip,el)
DAMAGE_none_ID, &
DAMAGE_local_ID, &
DAMAGE_nonlocal_ID
use homogenization_RGC, only: &
use homogenization_mech_RGC, only: &
homogenization_RGC_postResults
use thermal_adiabatic, only: &
thermal_adiabatic_postResults
@ -900,20 +917,20 @@ function postResults(ip,el)
damage_nonlocal_postResults
implicit none
integer(pInt), intent(in) :: &
integer, intent(in) :: &
ip, & !< integration point
el !< element number
real(pReal), dimension( homogState (material_homogenizationAt(el))%sizePostResults &
+ thermalState (material_homogenizationAt(el))%sizePostResults &
+ damageState (material_homogenizationAt(el))%sizePostResults) :: &
postResults
integer(pInt) :: &
integer :: &
startPos, endPos ,&
of, instance, homog
postResults = 0.0_pReal
startPos = 1_pInt
startPos = 1
endPos = homogState(material_homogenizationAt(el))%sizePostResults
chosenHomogenization: select case (homogenization_type(mesh_element(3,el)))
@ -924,7 +941,7 @@ function postResults(ip,el)
end select chosenHomogenization
startPos = endPos + 1_pInt
startPos = endPos + 1
endPos = endPos + thermalState(material_homogenizationAt(el))%sizePostResults
chosenThermal: select case (thermal_type(mesh_element(3,el)))
@ -939,7 +956,7 @@ function postResults(ip,el)
end select chosenThermal
startPos = endPos + 1_pInt
startPos = endPos + 1
endPos = endPos + damageState(material_homogenizationAt(el))%sizePostResults
chosenDamage: select case (damage_type(mesh_element(3,el)))

149
src/homogenization_isostrain.f90
View File

@ -1,149 +0,0 @@
!--------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Isostrain (full constraint Taylor assuption) homogenization scheme
!--------------------------------------------------------------------------------------------------
module homogenization_isostrain
use prec, only: &
pInt
implicit none
private
enum, bind(c)
enumerator :: &
parallel_ID, &
average_ID
end enum
type, private :: tParameters !< container type for internal constitutive parameters
integer(pInt) :: &
Nconstituents
integer(kind(average_ID)) :: &
mapping
end type
type(tParameters), dimension(:), allocatable, private :: param !< containers of constitutive parameters (len Ninstance)
public :: &
homogenization_isostrain_init, &
homogenization_isostrain_partitionDeformation, &
homogenization_isostrain_averageStressAndItsTangent
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields, reads information from material configuration file
!--------------------------------------------------------------------------------------------------
subroutine homogenization_isostrain_init()
use debug, only: &
debug_HOMOGENIZATION, &
debug_level, &
debug_levelBasic
use IO, only: &
IO_error
use material, only: &
homogenization_type, &
material_homogenizationAt, &
homogState, &
HOMOGENIZATION_ISOSTRAIN_ID, &
HOMOGENIZATION_ISOSTRAIN_LABEL, &
homogenization_typeInstance
use config, only: &
config_homogenization
implicit none
integer(pInt) :: &
Ninstance, &
h, &
NofMyHomog
character(len=65536) :: &
tag = ''
write(6,'(/,a)') ' <<<+- homogenization_'//HOMOGENIZATION_ISOSTRAIN_label//' init -+>>>'
Ninstance = int(count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID),pInt)
if (iand(debug_level(debug_HOMOGENIZATION),debug_levelBasic) /= 0_pInt) &
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
allocate(param(Ninstance)) ! one container of parameters per instance
do h = 1_pInt, size(homogenization_type)
if (homogenization_type(h) /= HOMOGENIZATION_ISOSTRAIN_ID) cycle
associate(prm => param(homogenization_typeInstance(h)),&
config => config_homogenization(h))
prm%Nconstituents = config_homogenization(h)%getInt('nconstituents')
tag = 'sum'
select case(trim(config%getString('mapping',defaultVal = tag)))
case ('sum')
prm%mapping = parallel_ID
case ('avg')
prm%mapping = average_ID
case default
call IO_error(211_pInt,ext_msg=trim(tag)//' ('//HOMOGENIZATION_isostrain_label//')')
end select
NofMyHomog = count(material_homogenizationAt == h)
homogState(h)%sizeState = 0_pInt
homogState(h)%sizePostResults = 0_pInt
allocate(homogState(h)%state0 (0_pInt,NofMyHomog))
allocate(homogState(h)%subState0(0_pInt,NofMyHomog))
allocate(homogState(h)%state (0_pInt,NofMyHomog))
end associate
enddo
end subroutine homogenization_isostrain_init
!--------------------------------------------------------------------------------------------------
!> @brief partitions the deformation gradient onto the constituents
!--------------------------------------------------------------------------------------------------
subroutine homogenization_isostrain_partitionDeformation(F,avgF)
use prec, only: &
pReal
implicit none
real(pReal), dimension (:,:,:), intent(out) :: F !< partitioned deformation gradient
real(pReal), dimension (3,3), intent(in) :: avgF !< average deformation gradient at material point
F = spread(avgF,3,size(F,3))
end subroutine homogenization_isostrain_partitionDeformation
!--------------------------------------------------------------------------------------------------
!> @brief derive average stress and stiffness from constituent quantities
!--------------------------------------------------------------------------------------------------
subroutine homogenization_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,instance)
use prec, only: &
pReal
implicit none
real(pReal), dimension (3,3), intent(out) :: avgP !< average stress at material point
real(pReal), dimension (3,3,3,3), intent(out) :: dAvgPdAvgF !< average stiffness at material point
real(pReal), dimension (:,:,:), intent(in) :: P !< partitioned stresses
real(pReal), dimension (:,:,:,:,:), intent(in) :: dPdF !< partitioned stiffnesses
integer(pInt), intent(in) :: instance
associate(prm => param(instance))
select case (prm%mapping)
case (parallel_ID)
avgP = sum(P,3)
dAvgPdAvgF = sum(dPdF,5)
case (average_ID)
avgP = sum(P,3) /real(prm%Nconstituents,pReal)
dAvgPdAvgF = sum(dPdF,5)/real(prm%Nconstituents,pReal)
end select
end associate
end subroutine homogenization_isostrain_averageStressAndItsTangent
end module homogenization_isostrain

486
src/homogenization_RGC.f90 → src/homogenization_mech_RGC.f90
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File diff suppressed because it is too large Load Diff

139
src/homogenization_mech_isostrain.f90 Normal file
View File

@ -0,0 +1,139 @@
!--------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Isostrain (full constraint Taylor assuption) homogenization scheme
!--------------------------------------------------------------------------------------------------
submodule(homogenization) homogenization_mech_isostrain
implicit none
enum, bind(c)
enumerator :: &
parallel_ID, &
average_ID
end enum
type :: tParameters !< container type for internal constitutive parameters
integer :: &
Nconstituents
integer(kind(average_ID)) :: &
mapping
end type
type(tParameters), dimension(:), allocatable :: param !< containers of constitutive parameters (len Ninstance)
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields, reads information from material configuration file
!--------------------------------------------------------------------------------------------------
module subroutine mech_isostrain_init
use debug, only: &
debug_HOMOGENIZATION, &
debug_level, &
debug_levelBasic
use IO, only: &
IO_error
use material, only: &
homogenization_type, &
material_homogenizationAt, &
homogState, &
HOMOGENIZATION_ISOSTRAIN_ID, &
HOMOGENIZATION_ISOSTRAIN_LABEL, &
homogenization_typeInstance
use config, only: &
config_homogenization
implicit none
integer :: &
Ninstance, &
h, &
NofMyHomog
character(len=65536) :: &
tag = ''
write(6,'(/,a)') ' <<<+- homogenization_'//HOMOGENIZATION_ISOSTRAIN_label//' init -+>>>'
Ninstance = count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)
if (iand(debug_level(debug_HOMOGENIZATION),debug_levelBasic) /= 0) &
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
allocate(param(Ninstance)) ! one container of parameters per instance
do h = 1, size(homogenization_type)
if (homogenization_type(h) /= HOMOGENIZATION_ISOSTRAIN_ID) cycle
associate(prm => param(homogenization_typeInstance(h)),&
config => config_homogenization(h))
prm%Nconstituents = config_homogenization(h)%getInt('nconstituents')
tag = 'sum'
select case(trim(config%getString('mapping',defaultVal = tag)))
case ('sum')
prm%mapping = parallel_ID
case ('avg')
prm%mapping = average_ID
case default
call IO_error(211,ext_msg=trim(tag)//' ('//HOMOGENIZATION_isostrain_label//')')
end select
NofMyHomog = count(material_homogenizationAt == h)
homogState(h)%sizeState = 0
homogState(h)%sizePostResults = 0
allocate(homogState(h)%state0 (0,NofMyHomog))
allocate(homogState(h)%subState0(0,NofMyHomog))
allocate(homogState(h)%state (0,NofMyHomog))
end associate
enddo
end subroutine mech_isostrain_init
!--------------------------------------------------------------------------------------------------
!> @brief partitions the deformation gradient onto the constituents
!--------------------------------------------------------------------------------------------------
module subroutine mech_isostrain_partitionDeformation(F,avgF)
implicit none
real(pReal), dimension (:,:,:), intent(out) :: F !< partitioned deformation gradient
real(pReal), dimension (3,3), intent(in) :: avgF !< average deformation gradient at material point
F = spread(avgF,3,size(F,3))
end subroutine mech_isostrain_partitionDeformation
!--------------------------------------------------------------------------------------------------
!> @brief derive average stress and stiffness from constituent quantities
!--------------------------------------------------------------------------------------------------
module subroutine mech_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,instance)
implicit none
real(pReal), dimension (3,3), intent(out) :: avgP !< average stress at material point
real(pReal), dimension (3,3,3,3), intent(out) :: dAvgPdAvgF !< average stiffness at material point
real(pReal), dimension (:,:,:), intent(in) :: P !< partitioned stresses
real(pReal), dimension (:,:,:,:,:), intent(in) :: dPdF !< partitioned stiffnesses
integer, intent(in) :: instance
associate(prm => param(instance))
select case (prm%mapping)
case (parallel_ID)
avgP = sum(P,3)
dAvgPdAvgF = sum(dPdF,5)
case (average_ID)
avgP = sum(P,3) /real(prm%Nconstituents,pReal)
dAvgPdAvgF = sum(dPdF,5)/real(prm%Nconstituents,pReal)
end select
end associate
end subroutine mech_isostrain_averageStressAndItsTangent
end submodule homogenization_mech_isostrain

12
src/homogenization_none.f90 → src/homogenization_mech_none.f90
View File

@ -4,20 +4,16 @@
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief dummy homogenization homogenization scheme for 1 constituent per material point
!--------------------------------------------------------------------------------------------------
module homogenization_none
submodule(homogenization) homogenization_mech_none
implicit none
private
public :: &
homogenization_none_init
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields, reads information from material configuration file
!--------------------------------------------------------------------------------------------------
subroutine homogenization_none_init()
module subroutine mech_none_init
use debug, only: &
debug_HOMOGENIZATION, &
debug_level, &
@ -55,6 +51,6 @@ subroutine homogenization_none_init()
enddo
end subroutine homogenization_none_init
end subroutine mech_none_init
end module homogenization_none
end submodule homogenization_mech_none

205
src/lattice.f90
View File

@ -456,7 +456,7 @@ module lattice
LATTICE_maxNcleavage = max(LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage, &
LATTICE_hex_Ncleavage, &
LATTICE_iso_Ncleavage,LATTICE_ort_Ncleavage)
!END DEPRECATED
! END DEPRECATED
real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_C66
@ -507,10 +507,12 @@ module lattice
public :: &
lattice_init, &
lattice_qDisorientation, &
LATTICE_iso_ID, &
LATTICE_fcc_ID, &
LATTICE_bcc_ID, &
LATTICE_bct_ID, &
LATTICE_hex_ID, &
LATTICE_ort_ID, &
lattice_SchmidMatrix_slip, &
lattice_SchmidMatrix_twin, &
lattice_SchmidMatrix_trans, &
@ -533,7 +535,7 @@ module lattice
lattice_slip_transverse
contains
contains
!--------------------------------------------------------------------------------------------------
!> @brief Module initialization
@ -544,7 +546,6 @@ subroutine lattice_init
use config, only: &
config_phase
implicit none
integer :: Nphases
character(len=65536) :: &
tag = ''
@ -581,18 +582,18 @@ subroutine lattice_init
do p = 1, size(config_phase)
tag = config_phase(p)%getString('lattice_structure')
select case(trim(tag))
case('iso','isotropic')
select case(trim(tag(1:3)))
case('iso')
lattice_structure(p) = LATTICE_iso_ID
case('fcc')
lattice_structure(p) = LATTICE_fcc_ID
case('bcc')
lattice_structure(p) = LATTICE_bcc_ID
case('hex','hexagonal')
case('hex')
lattice_structure(p) = LATTICE_hex_ID
case('bct')
lattice_structure(p) = LATTICE_bct_ID
case('ort','orthorhombic')
case('ort')
lattice_structure(p) = LATTICE_ort_ID
end select
@ -662,7 +663,6 @@ subroutine lattice_initializeStructure(myPhase,CoverA)
use IO, only: &
IO_error
implicit none
integer, intent(in) :: myPhase
real(pReal), intent(in) :: &
CoverA
@ -754,7 +754,6 @@ end subroutine lattice_initializeStructure
!--------------------------------------------------------------------------------------------------
pure function lattice_symmetrizeC66(struct,C66)
implicit none
integer(kind(LATTICE_undefined_ID)), intent(in) :: struct
real(pReal), dimension(6,6), intent(in) :: C66
real(pReal), dimension(6,6) :: lattice_symmetrizeC66
@ -818,7 +817,7 @@ pure function lattice_symmetrizeC66(struct,C66)
lattice_symmetrizeC66 = C66
end select
end function lattice_symmetrizeC66
end function lattice_symmetrizeC66
!--------------------------------------------------------------------------------------------------
@ -826,7 +825,6 @@ pure function lattice_symmetrizeC66(struct,C66)
!--------------------------------------------------------------------------------------------------
pure function lattice_symmetrize33(struct,T33)
implicit none
integer(kind(LATTICE_undefined_ID)), intent(in) :: struct
real(pReal), dimension(3,3), intent(in) :: T33
real(pReal), dimension(3,3) :: lattice_symmetrize33
@ -849,7 +847,7 @@ pure function lattice_symmetrize33(struct,T33)
lattice_symmetrize33 = T33
end select
end function lattice_symmetrize33
end function lattice_symmetrize33
!--------------------------------------------------------------------------------------------------
@ -861,7 +859,6 @@ logical pure function lattice_qInSST(Q, struct)
use math, only: &
math_qToRodrig
implicit none
real(pReal), dimension(4), intent(in) :: Q ! orientation
integer(kind(LATTICE_undefined_ID)), intent(in) :: struct ! lattice structure
real(pReal), dimension(3) :: Rodrig ! Rodrigues vector of Q
@ -897,12 +894,11 @@ pure function lattice_qDisorientation(Q1, Q2, struct)
math_qMul, &
math_qConj
implicit none
real(pReal), dimension(4) :: lattice_qDisorientation
real(pReal), dimension(4), intent(in) :: &
Q1, & ! 1st orientation
Q2 ! 2nd orientation
integer(kind(LATTICE_undefined_ID)), optional, intent(in) :: & ! if given, symmetries between the two orientation will be considered
Q1, & !< 1st orientation
Q2 !< 2nd orientation
integer(kind(LATTICE_undefined_ID)), optional, intent(in) :: & !< if given, symmetries between the two orientation will be considered
struct
real(pReal), dimension(4) :: dQ,dQsymA,mis
@ -912,7 +908,7 @@ pure function lattice_qDisorientation(Q1, Q2, struct)
integer, dimension(2), parameter :: &
NsymOperations = [24,12]
real(pReal), dimension(4,36), parameter :: &
real(pReal), dimension(4,36), parameter :: &
symOperations = reshape([&
1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! cubic symmetry operations
0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), & ! 2-fold symmetry
@ -938,7 +934,7 @@ real(pReal), dimension(4,36), parameter :: &
1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), &
0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal, &
-1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), &
!
!
1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! hexagonal symmetry operations
0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, & ! 2-fold symmetry
0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, &
@ -1005,7 +1001,6 @@ function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(charact
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -1091,7 +1086,6 @@ function lattice_C66_twin(Ntwin,C66,structure,CoverA)
math_66toSym3333, &
math_rotate_forward3333
implicit none
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), dimension(6,6), intent(in) :: C66 !< unrotated parent stiffness matrix
@ -1143,7 +1137,6 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
math_66toSym3333, &
math_rotate_forward3333
implicit none
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
character(len=*), intent(in) :: structure_target !< lattice structure
real(pReal), dimension(6,6), intent(in) :: C_parent66
@ -1160,8 +1153,8 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
!ToDo: add checks for CoverA_trans,a_fcc,a_bcc
!--------------------------------------------------------------------------------------------------
! elasticity matrix of the target phase in cube orientation
!--------------------------------------------------------------------------------------------------
! elasticity matrix of the target phase in cube orientation
if (structure_target(1:3) == 'hex') then
C_bar66(1,1) = (C_parent66(1,1) + C_parent66(1,2) + 2.0_pReal*C_parent66(4,4))/2.0_pReal
C_bar66(1,2) = (C_parent66(1,1) + 5.0_pReal*C_parent66(1,2) - 2.0_pReal*C_parent66(4,4))/6.0_pReal
@ -1194,7 +1187,7 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
do i = 1, sum(Ntrans)
lattice_C66_trans(1:6,1:6,i) = math_sym3333to66(math_rotate_forward3333(C_target_unrotated,Q(1:3,1:3,i)))
enddo
end function lattice_C66_trans
end function lattice_C66_trans
!--------------------------------------------------------------------------------------------------
@ -1210,7 +1203,7 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
math_outer, &
math_cross, &
math_axisAngleToR
implicit none
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
real(pReal), dimension(:), intent(in) :: nonSchmidCoefficients !< non-Schmid coefficients for projections
integer, intent(in) :: sense !< sense (-1,+1)
@ -1256,7 +1249,6 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for slip-slip interaction
character(len=*), intent(in) :: structure !< lattice structure
@ -1267,11 +1259,11 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
integer, dimension(LATTICE_FCC_NSLIP,LATTICE_FCC_NSLIP), parameter :: &
FCC_INTERACTIONSLIPSLIP = reshape( [&
1, 2, 2, 4, 6, 5, 3, 5, 5, 4, 5, 6, 9,10, 9,10,11,12, &
2, 1, 2, 6, 4, 5, 5, 4, 6, 5, 3, 5, 9,10,11,12, 9,10, &
2, 2, 1, 5, 5, 3, 5, 6, 4, 6, 5, 4, 11,12, 9,10, 9,10, &
4, 6, 5, 1, 2, 2, 4, 5, 6, 3, 5, 5, 9,10,10, 9,12,11, &
6, 4, 5, 2, 1, 2, 5, 3, 5, 5, 4, 6, 9,10,12,11,10, 9, &
1, 2, 2, 4, 6, 5, 3, 5, 5, 4, 5, 6, 9,10, 9,10,11,12, & ! -----> acting
2, 1, 2, 6, 4, 5, 5, 4, 6, 5, 3, 5, 9,10,11,12, 9,10, & ! |
2, 2, 1, 5, 5, 3, 5, 6, 4, 6, 5, 4, 11,12, 9,10, 9,10, & ! |
4, 6, 5, 1, 2, 2, 4, 5, 6, 3, 5, 5, 9,10,10, 9,12,11, & ! v
6, 4, 5, 2, 1, 2, 5, 3, 5, 5, 4, 6, 9,10,12,11,10, 9, & ! reacting
5, 5, 3, 2, 2, 1, 6, 5, 4, 5, 6, 4, 11,12,10, 9,10, 9, &
3, 5, 5, 4, 5, 6, 1, 2, 2, 4, 6, 5, 10, 9,10, 9,11,12, &
5, 4, 6, 5, 3, 5, 2, 1, 2, 6, 4, 5, 10, 9,12,11, 9,10, &
@ -1302,11 +1294,11 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
integer, dimension(LATTICE_BCC_NSLIP,LATTICE_BCC_NSLIP), parameter :: &
BCC_INTERACTIONSLIPSLIP = reshape( [&
1,2,6,6,5,4,4,3,4,3,5,4, 6,6,4,3,3,4,6,6,4,3,6,6, &
2,1,6,6,4,3,5,4,5,4,4,3, 6,6,3,4,4,3,6,6,3,4,6,6, &
6,6,1,2,4,5,3,4,4,5,3,4, 4,3,6,6,6,6,3,4,6,6,4,3, &
6,6,2,1,3,4,4,5,3,4,4,5, 3,4,6,6,6,6,4,3,6,6,3,4, &
5,4,4,3,1,2,6,6,3,4,5,4, 3,6,4,6,6,4,6,3,4,6,3,6, &
1,2,6,6,5,4,4,3,4,3,5,4, 6,6,4,3,3,4,6,6,4,3,6,6, & ! -----> acting
2,1,6,6,4,3,5,4,5,4,4,3, 6,6,3,4,4,3,6,6,3,4,6,6, & ! |
6,6,1,2,4,5,3,4,4,5,3,4, 4,3,6,6,6,6,3,4,6,6,4,3, & ! |
6,6,2,1,3,4,4,5,3,4,4,5, 3,4,6,6,6,6,4,3,6,6,3,4, & ! v
5,4,4,3,1,2,6,6,3,4,5,4, 3,6,4,6,6,4,6,3,4,6,3,6, & ! reacting
4,3,5,4,2,1,6,6,4,5,4,3, 4,6,3,6,6,3,6,4,3,6,4,6, &
4,5,3,4,6,6,1,2,5,4,3,4, 6,3,6,4,4,6,3,6,6,4,6,3, &
3,4,4,5,6,6,2,1,4,3,4,5, 6,4,6,3,3,6,4,6,6,3,6,4, &
@ -1337,11 +1329,11 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
integer, dimension(LATTICE_HEX_NSLIP,LATTICE_HEX_NSLIP), parameter :: &
HEX_INTERACTIONSLIPSLIP = reshape( [&
1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, &
2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, &
2, 2, 1, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, &
!
6, 6, 6, 4, 5, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! -----> acting
2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
2, 2, 1, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
! ! v
6, 6, 6, 4, 5, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & ! reacting
6, 6, 6, 5, 4, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
6, 6, 6, 5, 5, 4, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
!
@ -1379,11 +1371,11 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
integer, dimension(LATTICE_BCT_NSLIP,LATTICE_BCT_NSLIP), parameter :: &
BCT_INTERACTIONSLIPSLIP = reshape( [&
1, 2, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, &
2, 1, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, &
!
6, 6, 4, 5, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, &
6, 6, 5, 4, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, &
1, 2, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, & ! -----> acting
2, 1, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, & ! |
! |
6, 6, 4, 5, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, & ! v
6, 6, 5, 4, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, & ! reacting
!
12, 12, 11, 11, 9, 10, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, &
12, 12, 11, 11, 10, 9, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, &
@ -1479,7 +1471,6 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,structure) resul
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for twin-twin interaction
character(len=*), intent(in) :: structure !< lattice structure
@ -1490,11 +1481,11 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,structure) resul
integer, dimension(LATTICE_FCC_NTWIN,LATTICE_FCC_NTWIN), parameter :: &
FCC_INTERACTIONTWINTWIN = reshape( [&
1,1,1,2,2,2,2,2,2,2,2,2, &
1,1,1,2,2,2,2,2,2,2,2,2, &
1,1,1,2,2,2,2,2,2,2,2,2, &
2,2,2,1,1,1,2,2,2,2,2,2, &
2,2,2,1,1,1,2,2,2,2,2,2, &
1,1,1,2,2,2,2,2,2,2,2,2, & ! -----> acting
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
2,2,2,1,1,1,2,2,2,2,2,2, & ! v
2,2,2,1,1,1,2,2,2,2,2,2, & ! reacting
2,2,2,1,1,1,2,2,2,2,2,2, &
2,2,2,2,2,2,1,1,1,2,2,2, &
2,2,2,2,2,2,1,1,1,2,2,2, &
@ -1506,11 +1497,11 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,structure) resul
integer, dimension(LATTICE_BCC_NTWIN,LATTICE_BCC_NTWIN), parameter :: &
BCC_INTERACTIONTWINTWIN = reshape( [&
1,3,3,3,3,3,3,2,3,3,2,3, &
3,1,3,3,3,3,2,3,3,3,3,2, &
3,3,1,3,3,2,3,3,2,3,3,3, &
3,3,3,1,2,3,3,3,3,2,3,3, &
3,3,3,2,1,3,3,3,3,2,3,3, &
1,3,3,3,3,3,3,2,3,3,2,3, & ! -----> acting
3,1,3,3,3,3,2,3,3,3,3,2, & ! |
3,3,1,3,3,2,3,3,2,3,3,3, & ! |
3,3,3,1,2,3,3,3,3,2,3,3, & ! v
3,3,3,2,1,3,3,3,3,2,3,3, & ! reacting
3,3,2,3,3,1,3,3,2,3,3,3, &
3,2,3,3,3,3,1,3,3,3,3,2, &
2,3,3,3,3,3,3,1,3,3,2,3, &
@ -1524,11 +1515,11 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,structure) resul
!< 3: other interaction
integer, dimension(LATTICE_HEX_NTWIN,LATTICE_HEX_NTWIN), parameter :: &
HEX_INTERACTIONTWINTWIN = reshape( [&
1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, &
2, 1, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, &
2, 2, 1, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, &
2, 2, 2, 1, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, &
2, 2, 2, 2, 1, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, &
1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! -----> acting
2, 1, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! |
2, 2, 1, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! |
2, 2, 2, 1, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! v
2, 2, 2, 2, 1, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! reacting
2, 2, 2, 2, 2, 1, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, &
!
6, 6, 6, 6, 6, 6, 4, 5, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
@ -1583,7 +1574,6 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,structure) re
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: Ntrans !< number of active trans systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for trans-trans interaction
character(len=*), intent(in) :: structure !< lattice structure (parent crystal)
@ -1594,11 +1584,11 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,structure) re
integer, dimension(LATTICE_FCC_NTRANS,LATTICE_FCC_NTRANS), parameter :: &
FCC_INTERACTIONTRANSTRANS = reshape( [&
1,1,1,2,2,2,2,2,2,2,2,2, &
1,1,1,2,2,2,2,2,2,2,2,2, &
1,1,1,2,2,2,2,2,2,2,2,2, &
2,2,2,1,1,1,2,2,2,2,2,2, &
2,2,2,1,1,1,2,2,2,2,2,2, &
1,1,1,2,2,2,2,2,2,2,2,2, & ! -----> acting
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
2,2,2,1,1,1,2,2,2,2,2,2, & ! v
2,2,2,1,1,1,2,2,2,2,2,2, & ! reacting
2,2,2,1,1,1,2,2,2,2,2,2, &
2,2,2,2,2,2,1,1,1,2,2,2, &
2,2,2,2,2,2,1,1,1,2,2,2, &
@ -1631,12 +1621,11 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family
Ntwin !< number of active twin systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for slip-twin interaction
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), dimension(sum(Ntwin),sum(Nslip)) :: interactionMatrix
real(pReal), dimension(sum(Nslip),sum(Ntwin)) :: interactionMatrix
integer, dimension(:), allocatable :: NslipMax, &
NtwinMax
@ -1644,11 +1633,11 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
integer, dimension(LATTICE_FCC_NTWIN,LATTICE_FCC_NSLIP), parameter :: &
FCC_INTERACTIONSLIPTWIN = reshape( [&
1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> twin
1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> twin (acting)
1,1,1,3,3,3,3,3,3,2,2,2, & ! |
1,1,1,2,2,2,3,3,3,3,3,3, & ! |
3,3,3,1,1,1,3,3,3,2,2,2, & ! v slip
3,3,3,1,1,1,2,2,2,3,3,3, &
3,3,3,1,1,1,3,3,3,2,2,2, & ! v
3,3,3,1,1,1,2,2,2,3,3,3, & ! slip (reacting)
2,2,2,1,1,1,3,3,3,3,3,3, &
2,2,2,3,3,3,1,1,1,3,3,3, &
3,3,3,2,2,2,1,1,1,3,3,3, &
@ -1669,11 +1658,11 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
!< 3: other interaction
integer, dimension(LATTICE_BCC_NTWIN,LATTICE_BCC_NSLIP), parameter :: &
BCC_INTERACTIONSLIPTWIN = reshape( [&
3,3,3,2,2,3,3,3,3,2,3,3, & ! -----> twin
3,3,3,2,2,3,3,3,3,2,3,3, & ! -----> twin (acting)
3,3,2,3,3,2,3,3,2,3,3,3, & ! |
3,2,3,3,3,3,2,3,3,3,3,2, & ! |
2,3,3,3,3,3,3,2,3,3,2,3, & ! v slip
2,3,3,3,3,3,3,2,3,3,2,3, &
2,3,3,3,3,3,3,2,3,3,2,3, & ! v
2,3,3,3,3,3,3,2,3,3,2,3, & ! slip (reacting)
3,3,2,3,3,2,3,3,2,3,3,3, &
3,2,3,3,3,3,2,3,3,3,3,2, &
3,3,3,2,2,3,3,3,3,2,3,3, &
@ -1700,11 +1689,11 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
!< 3: other interaction
integer, dimension(LATTICE_HEX_NTWIN,LATTICE_HEX_NSLIP), parameter :: &
HEX_INTERACTIONSLIPTWIN = reshape( [&
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! ----> twin
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! ----> twin (acting)
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! |
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! |
! v
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! slip
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! slip (reacting)
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
!
@ -1761,7 +1750,7 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
call IO_error(137,ext_msg='lattice_interaction_SlipByTwin: '//trim(structure))
end select
interactionMatrix = buildInteraction(Ntwin,Nslip,NtwinMax,NslipMax,interactionValues,interactionTypes)
interactionMatrix = buildInteraction(Nslip,Ntwin,NslipMax,NtwinMax,interactionValues,interactionTypes)
end function lattice_interaction_SlipByTwin
@ -1774,12 +1763,11 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,structur
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family
Ntrans !< number of active trans systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for slip-trans interaction
character(len=*), intent(in) :: structure !< lattice structure (parent crystal)
real(pReal), dimension(sum(Ntrans),sum(Nslip)) :: interactionMatrix
real(pReal), dimension(sum(Nslip),sum(Ntrans)) :: interactionMatrix
integer, dimension(:), allocatable :: NslipMax, &
NtransMax
@ -1787,11 +1775,11 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,structur
integer, dimension(LATTICE_FCC_NTRANS,LATTICE_FCC_NSLIP), parameter :: &
FCC_INTERACTIONSLIPTRANS = reshape( [&
1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> trans
1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> trans (acting)
1,1,1,3,3,3,3,3,3,2,2,2, & ! |
1,1,1,2,2,2,3,3,3,3,3,3, & ! |
3,3,3,1,1,1,3,3,3,2,2,2, & ! v slip
3,3,3,1,1,1,2,2,2,3,3,3, &
3,3,3,1,1,1,3,3,3,2,2,2, & ! v
3,3,3,1,1,1,2,2,2,3,3,3, & ! slip (reacting)
2,2,2,1,1,1,3,3,3,3,3,3, &
2,2,2,3,3,3,1,1,1,3,3,3, &
3,3,3,2,2,2,1,1,1,3,3,3, &
@ -1820,9 +1808,9 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,structur
call IO_error(137,ext_msg='lattice_interaction_SlipByTrans: '//trim(structure))
end select
interactionMatrix = buildInteraction(Ntrans,Nslip,NtransMax,NslipMax,interactionValues,interactionTypes)
interactionMatrix = buildInteraction(Nslip,Ntrans,NslipMax,NtransMax,interactionValues,interactionTypes)
end function lattice_interaction_SlipByTrans
end function lattice_interaction_SlipByTrans
!--------------------------------------------------------------------------------------------------
@ -1833,30 +1821,29 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,structure)
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: Ntwin, & !< number of active twin systems per family
Nslip !< number of active slip systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for twin-twin interaction
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), dimension(sum(Nslip),sum(Ntwin)) :: interactionMatrix
real(pReal), dimension(sum(Ntwin),sum(Nslip)) :: interactionMatrix
integer, dimension(:), allocatable :: NtwinMax, &
NslipMax
integer, dimension(:,:), allocatable :: interactionTypes
integer, dimension(LATTICE_FCC_NSLIP,LATTICE_FCC_NTWIN), parameter :: &
FCC_INTERACTIONTWINSLIP = 1 !< Twin-Slip interaction types for fcc
FCC_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for fcc
integer, dimension(LATTICE_BCC_NSLIP,LATTICE_BCC_NTWIN), parameter :: &
BCC_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for bcc
integer, dimension(LATTICE_HEX_NSLIP,LATTICE_HEX_NTWIN), parameter :: &
HEX_INTERACTIONTWINSLIP = reshape( [&
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! ----> slip
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! ----> slip (acting)
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! |
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! |
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! v
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! twin
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! twin (reacting)
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, &
!
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
@ -1879,7 +1866,7 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,structure)
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24 &
],shape(HEX_INTERACTIONTWINSLIP)) !< Twin-twin interaction types for hex
],shape(HEX_INTERACTIONTWINSLIP)) !< Twin-slip interaction types for hex
if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_interaction_TwinBySlip: '//trim(structure))
@ -1901,7 +1888,7 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,structure)
call IO_error(137,ext_msg='lattice_interaction_TwinBySlip: '//trim(structure))
end select
interactionMatrix = buildInteraction(Nslip,Ntwin,NslipMax,NtwinMax,interactionValues,interactionTypes)
interactionMatrix = buildInteraction(Ntwin,Nslip,NtwinMax,NslipMax,interactionValues,interactionTypes)
end function lattice_interaction_TwinBySlip
@ -1919,7 +1906,6 @@ function lattice_SchmidMatrix_slip(Nslip,structure,cOverA) result(SchmidMatrix)
math_trace33, &
math_outer
implicit none
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA
@ -1979,7 +1965,6 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
math_trace33, &
math_outer
implicit none
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -2020,7 +2005,7 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
call IO_error(0,i,ext_msg = 'dilatational Schmid matrix for twin')
enddo
end function lattice_SchmidMatrix_twin
end function lattice_SchmidMatrix_twin
!--------------------------------------------------------------------------------------------------
@ -2031,7 +2016,6 @@ function lattice_SchmidMatrix_trans(Ntrans,structure_target,cOverA,a_bcc,a_fcc)
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
real(pReal), intent(in) :: cOverA !< c/a ratio
character(len=*), intent(in) :: structure_target !< lattice structure
@ -2049,7 +2033,7 @@ function lattice_SchmidMatrix_trans(Ntrans,structure_target,cOverA,a_bcc,a_fcc)
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA,a_fcc,a_bcc)
end function lattice_SchmidMatrix_trans
end function lattice_SchmidMatrix_trans
!--------------------------------------------------------------------------------------------------
@ -2062,7 +2046,6 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(Schmid
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: Ncleavage !< number of active cleavage systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -2117,7 +2100,6 @@ end function lattice_SchmidMatrix_cleavage
!--------------------------------------------------------------------------------------------------
function lattice_slip_direction(Nslip,structure,cOverA) result(d)
implicit none
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -2136,7 +2118,6 @@ end function lattice_slip_direction
!--------------------------------------------------------------------------------------------------
function lattice_slip_normal(Nslip,structure,cOverA) result(n)
implicit none
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -2149,12 +2130,12 @@ function lattice_slip_normal(Nslip,structure,cOverA) result(n)
end function lattice_slip_normal
!--------------------------------------------------------------------------------------------------
!> @brief Transverse direction of slip systems ( || t = b x n)
!--------------------------------------------------------------------------------------------------
function lattice_slip_transverse(Nslip,structure,cOverA) result(t)
implicit none
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -2176,7 +2157,6 @@ function slipProjection_transverse(Nslip,structure,cOverA) result(projection)
use math, only: &
math_inner
implicit none
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -2202,7 +2182,6 @@ function slipProjection_direction(Nslip,structure,cOverA) result(projection)
use math, only: &
math_inner
implicit none
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -2228,7 +2207,6 @@ function coordinateSystem_slip(Nslip,structure,cOverA) result(coordinateSystem)
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
@ -2270,19 +2248,18 @@ end function coordinateSystem_slip
!--------------------------------------------------------------------------------------------------
!> @brief Populates reduced interaction matrix
!--------------------------------------------------------------------------------------------------
function buildInteraction(acting_used,reacting_used,acting_max,reacting_max,values,matrix)
function buildInteraction(reacting_used,acting_used,reacting_max,acting_max,values,matrix)
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: &
acting_used, & !< # of acting systems per family as specified in material.config
reacting_used, & !< # of reacting systems per family as specified in material.config
acting_max, & !< max # of acting systems per family for given lattice
reacting_max !< max # of reacting systems per family for given lattice
acting_used, & !< # of acting systems per family as specified in material.config
reacting_max, & !< max # of reacting systems per family for given lattice
acting_max !< max # of acting systems per family for given lattice
real(pReal), dimension(:), intent(in) :: values !< interaction values
integer, dimension(:,:), intent(in) :: matrix !< interaction types
real(pReal), dimension(sum(acting_used),sum(reacting_used)) :: buildInteraction
real(pReal), dimension(sum(reacting_used),sum(acting_used)) :: buildInteraction
integer :: &
acting_family_index, acting_family, acting_system, &
@ -2305,7 +2282,7 @@ function buildInteraction(acting_used,reacting_used,acting_max,reacting_max,valu
if (matrix(i,j) > size(values)) call IO_error(138,ext_msg='buildInteraction')
buildInteraction(k,l) = values(matrix(i,j))
buildInteraction(l,k) = values(matrix(i,j))
enddo; enddo
enddo; enddo
@ -2323,7 +2300,6 @@ function buildCoordinateSystem(active,complete,system,structure,cOverA)
use math, only: &
math_cross
implicit none
integer, dimension(:), intent(in) :: &
active, &
complete
@ -2405,7 +2381,6 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
use IO, only: &
IO_error
implicit none
integer, dimension(:), intent(in) :: &
Ntrans
real(pReal), dimension(3,3,sum(Ntrans)), intent(out) :: &

170
src/material.f90
View File

@ -147,16 +147,14 @@ module material
damage_initialPhi !< initial damage per each homogenization
! NEW MAPPINGS
integer(pInt), dimension(:), allocatable, public, protected :: &
material_homogenizationAt, & !< homogenization ID of each element (copy of mesh_homogenizationAt)
material_homogenizationMemberAt, & !< position of the element within its homogenization instance
material_aggregateAt, & !< aggregate ID of each element FUTURE USE FOR OUTPUT
material_aggregatMemberAt !< position of the element within its aggregate instance FUTURE USE FOR OUTPUT
integer(pInt), dimension(:,:), allocatable, public, protected :: &
material_phaseAt, & !< phase ID of each element
material_phaseMemberAt, & !< position of the element within its phase instance
material_crystalliteAt, & !< crystallite ID of each element CURRENTLY NOT PER CONSTITUTENT
material_crystalliteMemberAt !< position of the element within its crystallite instance CURRENTLY NOT PER CONSTITUTENT
integer, dimension(:), allocatable, public, protected :: & ! (elem)
material_homogenizationAt !< homogenization ID of each element (copy of mesh_homogenizationAt)
integer, dimension(:,:), allocatable, public, protected :: & ! (ip,elem)
material_homogenizationMemberAt !< position of the element within its homogenization instance
integer, dimension(:,:), allocatable, public, protected :: & ! (constituent,elem)
material_phaseAt !< phase ID of each element
integer, dimension(:,:,:), allocatable, public, protected :: & ! (constituent,ip,elem)
material_phaseMemberAt !< position of the element within its phase instance
! END NEW MAPPINGS
! DEPRECATED: use material_phaseAt
@ -275,7 +273,10 @@ contains
!> @details figures out if solverJobName.materialConfig is present, if not looks for
!> material.config
!--------------------------------------------------------------------------------------------------
subroutine material_init()
subroutine material_init
#if defined(PETSc) || defined(DAMASK_HDF5)
use results
#endif
use IO, only: &
IO_error
use debug, only: &
@ -383,20 +384,56 @@ subroutine material_init()
call material_populateGrains
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! new mappings
allocate(material_homogenizationAt,source=theMesh%homogenizationAt)
allocate(material_homogenizationMemberAt(theMesh%elem%nIPs,theMesh%Nelems),source=0)
allocate(CounterHomogenization(size(config_homogenization)),source=0)
do e = 1, theMesh%Nelems
do i = 1, theMesh%elem%nIPs
CounterHomogenization(material_homogenizationAt(e)) = &
CounterHomogenization(material_homogenizationAt(e)) + 1
material_homogenizationMemberAt(i,e) = CounterHomogenization(material_homogenizationAt(e))
enddo
enddo
allocate(material_phaseAt(homogenization_maxNgrains,theMesh%Nelems), source=material_phase(:,1,:))
allocate(material_phaseMemberAt(homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems),source=0)
allocate(CounterPhase(size(config_phase)),source=0)
do e = 1, theMesh%Nelems
do i = 1, theMesh%elem%nIPs
do c = 1, homogenization_maxNgrains
CounterPhase(material_phaseAt(c,e)) = &
CounterPhase(material_phaseAt(c,e)) + 1
material_phaseMemberAt(c,i,e) = CounterPhase(material_phaseAt(c,e))
enddo
enddo
enddo
#if defined(PETSc) || defined(DAMASK_HDF5)
call results_openJobFile
call results_mapping_constituent(material_phaseAt,material_phaseMemberAt,phase_name)
call results_mapping_materialpoint(material_homogenizationAt,material_homogenizationMemberAt,homogenization_name)
call results_closeJobFile
#endif
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! BEGIN DEPRECATED
allocate(phaseAt ( homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems),source=0_pInt)
allocate(phasememberAt ( homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems),source=0_pInt)
allocate(mappingHomogenization (2, theMesh%elem%nIPs,theMesh%Nelems),source=0_pInt)
allocate(mappingHomogenizationConst( theMesh%elem%nIPs,theMesh%Nelems),source=1_pInt)
! END DEPRECATED
allocate(material_homogenizationAt,source=theMesh%homogenizationAt)
allocate(material_AggregateAt, source=theMesh%homogenizationAt)
CounterHomogenization=0
CounterPhase =0
allocate(CounterPhase (size(config_phase)), source=0_pInt)
allocate(CounterHomogenization(size(config_homogenization)),source=0_pInt)
! BEGIN DEPRECATED
do e = 1_pInt,theMesh%Nelems
myHomog = theMesh%homogenizationAt(e)
do i = 1_pInt, theMesh%elem%nIPs
@ -819,34 +856,9 @@ subroutine material_parseTexture
if(dNeq(math_det33(texture_transformation(1:3,1:3,t)),1.0_pReal)) call IO_error(157_pInt,t)
endif
if (config_texture(t)%keyExists('symmetry')) then
select case (config_texture(t)%getString('symmetry'))
case('orthotropic')
texture_symmetry(t) = 4_pInt
case('monoclinic')
texture_symmetry(t) = 2_pInt
case default
texture_symmetry(t) = 1_pInt
end select
endif
if (config_texture(t)%keyExists('(random)')) then
strings = config_texture(t)%getStrings('(random)',raw=.true.)
do i = 1_pInt, size(strings)
gauss = gauss + 1_pInt
texture_Gauss(1:3,gauss,t) = math_sampleRandomOri()
chunkPos = IO_stringPos(strings(i))
do j = 1_pInt,3_pInt,2_pInt
select case (IO_stringValue(strings(i),chunkPos,j))
case('scatter')
texture_Gauss(4,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad
case('fraction')
texture_Gauss(5,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)
end select
enddo
enddo
endif
if (config_texture(t)%keyExists('symmetry')) call IO_error(147,ext_msg='symmetry')
if (config_texture(t)%keyExists('(random)')) call IO_error(147,ext_msg='(random)')
if (config_texture(t)%keyExists('(fiber)')) call IO_error(147,ext_msg='(fiber)')
if (config_texture(t)%keyExists('(gauss)')) then
gauss = gauss + 1_pInt
@ -869,31 +881,6 @@ subroutine material_parseTexture
enddo
enddo
endif
if (config_texture(t)%keyExists('(fiber)')) then
fiber = fiber + 1_pInt
strings = config_texture(t)%getStrings('(fiber)',raw= .true.)
do i = 1_pInt, size(strings)
chunkPos = IO_stringPos(strings(i))
do j = 1_pInt,11_pInt,2_pInt
select case (IO_stringValue(strings(i),chunkPos,j))
case('alpha1')
texture_Fiber(1,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad
case('alpha2')
texture_Fiber(2,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad
case('beta1')
texture_Fiber(3,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad
case('beta2')
texture_Fiber(4,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad
case('scatter')
texture_Fiber(5,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad
case('fraction')
texture_Fiber(6,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)
end select
enddo
enddo
endif
enddo
call config_deallocate('material.config/texture')
@ -1003,11 +990,7 @@ subroutine material_populateGrains
math_RtoEuler, &
math_EulerToR, &
math_mul33x33, &
math_range, &
math_sampleRandomOri, &
math_sampleGaussOri, &
math_sampleFiberOri, &
math_symmetricEulers
math_range
use mesh, only: &
theMesh, &
mesh_ipVolume
@ -1189,28 +1172,12 @@ subroutine material_populateGrains
! has texture components
gauss: do t = 1_pInt,texture_Ngauss(textureID) ! loop over Gauss components
do g = 1_pInt,int(real(myNorientations,pReal)*texture_Gauss(5,t,textureID),pInt) ! loop over required grain count
orientationOfGrain(:,grain+constituentGrain+g) = &
math_sampleGaussOri(texture_Gauss(1:3,t,textureID),&
texture_Gauss( 4,t,textureID))
orientationOfGrain(:,grain+constituentGrain+g) = texture_Gauss(1:3,t,textureID)
enddo
constituentGrain = &
constituentGrain + int(real(myNorientations,pReal)*texture_Gauss(5,t,textureID)) ! advance counter for grains of current constituent
enddo gauss
fiber: do t = 1_pInt,texture_Nfiber(textureID) ! loop over fiber components
do g = 1_pInt,int(real(myNorientations,pReal)*texture_Fiber(6,t,textureID),pInt) ! loop over required grain count
orientationOfGrain(:,grain+constituentGrain+g) = &
math_sampleFiberOri(texture_Fiber(1:2,t,textureID),&
texture_Fiber(3:4,t,textureID),&
texture_Fiber( 5,t,textureID))
enddo
constituentGrain = &
constituentGrain + int(real(myNorientations,pReal)*texture_fiber(6,t,textureID),pInt) ! advance counter for grains of current constituent
enddo fiber
random: do constituentGrain = constituentGrain+1_pInt,myNorientations ! fill remainder with random
orientationOfGrain(:,grain+constituentGrain) = math_sampleRandomOri()
enddo random
!--------------------------------------------------------------------------------------------------
! ...texture transformation
@ -1224,25 +1191,6 @@ subroutine material_populateGrains
)
enddo
!--------------------------------------------------------------------------------------------------
! ...sample symmetry
symExtension = texture_symmetry(textureID) - 1_pInt
if (symExtension > 0_pInt) then ! sample symmetry (number of additional equivalent orientations)
constituentGrain = myNorientations ! start right after "real" orientations
do j = 1_pInt,myNorientations ! loop over each "real" orientation
symOrientation = math_symmetricEulers(texture_symmetry(textureID), &
orientationOfGrain(1:3,grain+j)) ! get symmetric equivalents
e = min(symExtension,NgrainsOfConstituent(i)-constituentGrain) ! do not overshoot end of constituent grain array
if (e > 0_pInt) then
orientationOfGrain(1:3,grain+constituentGrain+1: &
grain+constituentGrain+e) = &
symOrientation(1:3,1:e)
constituentGrain = constituentGrain + e ! remainder shrinks by e
endif
enddo
endif
!--------------------------------------------------------------------------------------------------
! shuffle grains within current constituent

0
src/DAMASK_FEM.f90 → src/mesh/DAMASK_FEM.f90
View File

0
src/FEM_mech.f90 → src/mesh/FEM_mech.f90
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0
src/FEM_utilities.f90 → src/mesh/FEM_utilities.f90
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0
src/FEM_zoo.f90 → src/mesh/FEM_zoo.f90
View File

2
src/numerics.f90
View File

@ -21,7 +21,7 @@ module numerics
pert_method = 1_pInt, & !< method used in perturbation technique for tangent
randomSeed = 0_pInt, & !< fixed seeding for pseudo-random number generator, Default 0: use random seed
worldrank = 0_pInt, & !< MPI worldrank (/=0 for MPI simulations only)
worldsize = 0_pInt, & !< MPI worldsize (/=0 for MPI simulations only)
worldsize = 1_pInt, & !< MPI worldsize (/=1 for MPI simulations only)
numerics_integrator = 1_pInt !< method used for state integration Default 1: fix-point iteration
integer(4), protected, public :: &
DAMASK_NumThreadsInt = 0 !< value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive

39
src/plastic_disloUCLA.f90
View File

@ -126,7 +126,6 @@ subroutine plastic_disloUCLA_init()
config_phase
use lattice
implicit none
integer :: &
Ninstance, &
p, i, &
@ -200,9 +199,9 @@ subroutine plastic_disloUCLA_init()
prm%nonSchmid_neg = prm%Schmid
endif
prm%h_sl_sl = transpose(lattice_interaction_SlipBySlip(prm%N_sl, &
prm%h_sl_sl = lattice_interaction_SlipBySlip(prm%N_sl, &
config%getFloats('interaction_slipslip'), &
config%getString('lattice_structure')))
config%getString('lattice_structure'))
prm%forestProjectionEdge = lattice_forestProjection(prm%N_sl,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
@ -353,7 +352,6 @@ end subroutine plastic_disloUCLA_init
!--------------------------------------------------------------------------------------------------
pure subroutine plastic_disloUCLA_LpAndItsTangent(Lp,dLp_dMp, &
Mp,T,instance,of)
implicit none
real(pReal), dimension(3,3), intent(out) :: &
Lp !< plastic velocity gradient
real(pReal), dimension(3,3,3,3), intent(out) :: &
@ -403,7 +401,6 @@ subroutine plastic_disloUCLA_dotState(Mp,T,instance,of)
PI, &
math_clip
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
real(pReal), intent(in) :: &
@ -464,7 +461,6 @@ end subroutine plastic_disloUCLA_dotState
!--------------------------------------------------------------------------------------------------
subroutine plastic_disloUCLA_dependentState(instance,of)
implicit none
integer, intent(in) :: &
instance, &
of
@ -499,7 +495,6 @@ function plastic_disloUCLA_postResults(Mp,T,instance,of) result(postResults)
PI, &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
real(pReal), intent(in) :: &
@ -552,23 +547,40 @@ end function plastic_disloUCLA_postResults
!> @brief writes results to HDF5 output file
!--------------------------------------------------------------------------------------------------
subroutine plastic_disloUCLA_results(instance,group)
#if defined(PETSc) || defined(DAMASKHDF5)
use results
#if defined(PETSc) || defined(DAMASK_HDF5)
use results, only: &
results_writeDataset
implicit none
integer, intent(in) :: instance
character(len=*) :: group
character(len=*), intent(in) :: group
integer :: o
associate(prm => param(instance), stt => state(instance))
associate(prm => param(instance), stt => state(instance), dst => dependentState(instance))
outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o))
case (rho_mob_ID)
call results_writeDataset(group,stt%rho_mob,'rho_mob',&
'mobile dislocation density','1/m²')
case (rho_dip_ID)
call results_writeDataset(group,stt%rho_dip,'rho_dip',&
'dislocation dipole density''1/m²')
case (dot_gamma_sl_ID)
call results_writeDataset(group,stt%gamma_sl,'dot_gamma_sl',&
'plastic shear','1')
case (Lambda_sl_ID)
call results_writeDataset(group,dst%Lambda_sl,'Lambda_sl',&
'mean free path for slip','m')
case (thresholdstress_ID)
call results_writeDataset(group,dst%threshold_stress,'threshold_stress',&
'threshold stress for slip','Pa')
end select
enddo outputsLoop
end associate
#else
integer, intent(in) :: instance
character(len=*) :: group
character(len=*), intent(in) :: group
#endif
end subroutine plastic_disloUCLA_results
@ -590,7 +602,6 @@ pure subroutine kinetics(Mp,T,instance,of, &
PI, &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
real(pReal), intent(in) :: &

87
src/plastic_dislotwin.f90
View File

@ -148,7 +148,7 @@ module plastic_dislotwin
type(tDislotwinState), allocatable, dimension(:), private :: &
dotState, &
state
type(tDislotwinMicrostructure), allocatable, dimension(:), private :: microstructure
type(tDislotwinMicrostructure), allocatable, dimension(:), private :: dependentState
public :: &
plastic_dislotwin_init, &
@ -190,7 +190,6 @@ subroutine plastic_dislotwin_init
config_phase
use lattice
implicit none
integer :: &
Ninstance, &
p, i, &
@ -233,14 +232,14 @@ subroutine plastic_dislotwin_init
allocate(param(Ninstance))
allocate(state(Ninstance))
allocate(dotState(Ninstance))
allocate(microstructure(Ninstance))
allocate(dependentState(Ninstance))
do p = 1, size(phase_plasticity)
if (phase_plasticity(p) /= PLASTICITY_DISLOTWIN_ID) cycle
associate(prm => param(phase_plasticityInstance(p)), &
dot => dotState(phase_plasticityInstance(p)), &
stt => state(phase_plasticityInstance(p)), &
dst => microstructure(phase_plasticityInstance(p)), &
dst => dependentState(phase_plasticityInstance(p)), &
config => config_phase(p))
prm%aTol_rho = config%getFloat('atol_rho', defaultVal=0.0_pReal)
@ -260,9 +259,9 @@ subroutine plastic_dislotwin_init
slipActive: if (prm%sum_N_sl > 0) then
prm%P_sl = lattice_SchmidMatrix_slip(prm%N_sl,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
prm%h_sl_sl = transpose(lattice_interaction_SlipBySlip(prm%N_sl, &
prm%h_sl_sl = lattice_interaction_SlipBySlip(prm%N_sl, &
config%getFloats('interaction_slipslip'), &
config%getString('lattice_structure')))
config%getString('lattice_structure'))
prm%forestProjection = lattice_forestProjection (prm%N_sl,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
@ -324,9 +323,9 @@ subroutine plastic_dislotwin_init
if (prm%sum_N_tw > 0) then
prm%P_tw = lattice_SchmidMatrix_twin(prm%N_tw,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
prm%h_tw_tw = transpose(lattice_interaction_TwinByTwin(prm%N_tw,&
prm%h_tw_tw = lattice_interaction_TwinByTwin(prm%N_tw,&
config%getFloats('interaction_twintwin'), &
config%getString('lattice_structure')))
config%getString('lattice_structure'))
prm%b_tw = config%getFloats('twinburgers', requiredSize=size(prm%N_tw))
prm%t_tw = config%getFloats('twinsize', requiredSize=size(prm%N_tw))
@ -372,9 +371,9 @@ subroutine plastic_dislotwin_init
prm%xc_trans = config%getFloat('xc_trans', defaultVal=0.0_pReal) ! ToDo: How to handle that???
prm%L_tr = config%getFloat('l0_trans')
prm%h_tr_tr = transpose(lattice_interaction_TransByTrans(prm%N_tr,&
prm%h_tr_tr = lattice_interaction_TransByTrans(prm%N_tr,&
config%getFloats('interaction_transtrans'), &
config%getString('lattice_structure')))
config%getString('lattice_structure'))
prm%C66_tr = lattice_C66_trans(prm%N_tr,prm%C66, &
config%getString('trans_lattice_structure'), &
@ -408,16 +407,16 @@ subroutine plastic_dislotwin_init
endif
if (prm%sum_N_sl > 0 .and. prm%sum_N_tw > 0) then
prm%h_sl_tw = transpose(lattice_interaction_SlipByTwin(prm%N_sl,prm%N_tw,&
prm%h_sl_tw = lattice_interaction_SlipByTwin(prm%N_sl,prm%N_tw,&
config%getFloats('interaction_sliptwin'), &
config%getString('lattice_structure')))
config%getString('lattice_structure'))
if (prm%fccTwinTransNucleation .and. prm%sum_N_tw > 12) write(6,*) 'mist' ! ToDo: implement better test. The model will fail also if N_tw is [6,6]
endif
if (prm%sum_N_sl > 0 .and. prm%sum_N_tr > 0) then
prm%h_sl_tr = transpose(lattice_interaction_SlipByTrans(prm%N_sl,prm%N_tr,&
prm%h_sl_tr = lattice_interaction_SlipByTrans(prm%N_sl,prm%N_tr,&
config%getFloats('interaction_sliptrans'), &
config%getString('lattice_structure')))
config%getString('lattice_structure'))
if (prm%fccTwinTransNucleation .and. prm%sum_N_tr > 12) write(6,*) 'mist' ! ToDo: implement better test. The model will fail also if N_tr is [6,6]
endif
@ -597,7 +596,6 @@ function plastic_dislotwin_homogenizedC(ipc,ip,el) result(homogenizedC)
phase_plasticityInstance, &
phasememberAt
implicit none
real(pReal), dimension(6,6) :: &
homogenizedC
integer, intent(in) :: &
@ -645,7 +643,6 @@ subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
math_symmetric33, &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(out) :: Lp
real(pReal), dimension(3,3,3,3), intent(out) :: dLp_dMp
real(pReal), dimension(3,3), intent(in) :: Mp
@ -768,7 +765,6 @@ subroutine plastic_dislotwin_dotState(Mp,T,instance,of)
math_mul33xx33, &
PI
implicit none
real(pReal), dimension(3,3), intent(in):: &
Mp !< Mandel stress
real(pReal), intent(in) :: &
@ -793,7 +789,7 @@ subroutine plastic_dislotwin_dotState(Mp,T,instance,of)
dot_gamma_tr
associate(prm => param(instance), stt => state(instance), &
dot => dotstate(instance), dst => microstructure(instance))
dot => dotstate(instance), dst => dependentState(instance))
f_unrotated = 1.0_pReal &
- sum(stt%f_tw(1:prm%sum_N_tw,of)) &
@ -861,7 +857,6 @@ subroutine plastic_dislotwin_dependentState(T,instance,of)
use math, only: &
PI
implicit none
integer, intent(in) :: &
instance, &
of
@ -889,7 +884,7 @@ subroutine plastic_dislotwin_dependentState(T,instance,of)
associate(prm => param(instance),&
stt => state(instance),&
dst => microstructure(instance))
dst => dependentState(instance))
sumf_twin = sum(stt%f_tw(1:prm%sum_N_tw,of))
sumf_trans = sum(stt%f_tr(1:prm%sum_N_tr,of))
@ -979,7 +974,6 @@ function plastic_dislotwin_postResults(Mp,T,instance,of) result(postResults)
PI, &
math_mul33xx33
implicit none
real(pReal), dimension(3,3),intent(in) :: &
Mp !< 2nd Piola Kirchhoff stress tensor in Mandel notation
real(pReal), intent(in) :: &
@ -994,7 +988,7 @@ function plastic_dislotwin_postResults(Mp,T,instance,of) result(postResults)
integer :: &
o,c,j
associate(prm => param(instance), stt => state(instance), dst => microstructure(instance))
associate(prm => param(instance), stt => state(instance), dst => dependentState(instance))
c = 0
@ -1055,20 +1049,52 @@ end function plastic_dislotwin_postResults
!> @brief writes results to HDF5 output file
!--------------------------------------------------------------------------------------------------
subroutine plastic_dislotwin_results(instance,group)
#if defined(PETSc) || defined(DAMASKHDF5)
use results
#if defined(PETSc) || defined(DAMASK_HDF5)
use results, only: &
results_writeDataset
implicit none
integer, intent(in) :: instance
character(len=*) :: group
integer :: o
associate(prm => param(instance), stt => state(instance))
associate(prm => param(instance), stt => state(instance), dst => dependentState(instance))
outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o))
case (rho_mob_ID)
call results_writeDataset(group,stt%rho_mob,'rho_mob',&
'mobile dislocation density','1/m²')
case (rho_dip_ID)
call results_writeDataset(group,stt%rho_dip,'rho_dip',&
'dislocation dipole density''1/m²')
case (dot_gamma_sl_ID)
call results_writeDataset(group,stt%gamma_sl,'dot_gamma_sl',&
'plastic shear','1')
case (Lambda_sl_ID)
call results_writeDataset(group,dst%Lambda_sl,'Lambda_sl',&
'mean free path for slip','m')
case (threshold_stress_slip_ID)
call results_writeDataset(group,dst%tau_pass,'tau_pass',&
'passing stress for slip','Pa')
case (f_tw_ID)
call results_writeDataset(group,stt%f_tw,'f_tw',&
'twinned volume fraction','m³/m³')
case (Lambda_tw_ID)
call results_writeDataset(group,dst%Lambda_tw,'Lambda_tw',&
'mean free path for twinning','m')
case (tau_hat_tw_ID)
call results_writeDataset(group,dst%tau_hat_tw,'tau_hat_tw',&
'threshold stress for twinning','Pa')
case (f_tr_ID)
call results_writeDataset(group,stt%f_tr,'f_tr',&
'martensite volume fraction','m³/m³')
end select
enddo outputsLoop
end associate
#else
integer, intent(in) :: instance
character(len=*) :: group
@ -1092,7 +1118,6 @@ pure subroutine kinetics_slip(Mp,T,instance,of, &
use math, only: &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
real(pReal), intent(in) :: &
@ -1122,7 +1147,7 @@ pure subroutine kinetics_slip(Mp,T,instance,of, &
tau_eff !< effective resolved stress
integer :: i
associate(prm => param(instance), stt => state(instance), dst => microstructure(instance))
associate(prm => param(instance), stt => state(instance), dst => dependentState(instance))
do i = 1, prm%sum_N_sl
tau(i) = math_mul33xx33(Mp,prm%P_sl(1:3,1:3,i))
@ -1171,7 +1196,6 @@ pure subroutine kinetics_twin(Mp,T,dot_gamma_sl,instance,of,&
use math, only: &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
real(pReal), intent(in) :: &
@ -1195,7 +1219,7 @@ pure subroutine kinetics_twin(Mp,T,dot_gamma_sl,instance,of,&
integer :: i,s1,s2
associate(prm => param(instance), stt => state(instance), dst => microstructure(instance))
associate(prm => param(instance), stt => state(instance), dst => dependentState(instance))
do i = 1, prm%sum_N_tw
tau(i) = math_mul33xx33(Mp,prm%P_tw(1:3,1:3,i))
@ -1243,7 +1267,6 @@ pure subroutine kinetics_trans(Mp,T,dot_gamma_sl,instance,of,&
use math, only: &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
real(pReal), intent(in) :: &
@ -1267,7 +1290,7 @@ pure subroutine kinetics_trans(Mp,T,dot_gamma_sl,instance,of,&
integer :: i,s1,s2
associate(prm => param(instance), stt => state(instance), dst => microstructure(instance))
associate(prm => param(instance), stt => state(instance), dst => dependentState(instance))
do i = 1, prm%sum_N_tr
tau(i) = math_mul33xx33(Mp,prm%P_tr(1:3,1:3,i))

14
src/plastic_isotropic.f90
View File

@ -96,7 +96,6 @@ subroutine plastic_isotropic_init
config_phase
use lattice
implicit none
integer :: &
Ninstance, &
p, i, &
@ -247,7 +246,6 @@ subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
math_deviatoric33, &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(out) :: &
Lp !< plastic velocity gradient
real(pReal), dimension(3,3,3,3), intent(out) :: &
@ -314,7 +312,6 @@ subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar,Tstar,instance,of)
math_spherical33, &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(out) :: &
Li !< inleastic velocity gradient
real(pReal), dimension(3,3,3,3), intent(out) :: &
@ -371,7 +368,6 @@ subroutine plastic_isotropic_dotState(Mp,instance,of)
math_mul33xx33, &
math_deviatoric33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
integer, intent(in) :: &
@ -398,8 +394,7 @@ subroutine plastic_isotropic_dotState(Mp,instance,of)
xi_inf_star = prm%xi_inf
else
xi_inf_star = prm%xi_inf &
+ asinh( (dot_gamma / prm%c_1)**(1.0_pReal / prm%c_2) &
)**(1.0_pReal / prm%c_3) &
+ asinh( (dot_gamma / prm%c_1)**(1.0_pReal / prm%c_2))**(1.0_pReal / prm%c_3) &
/ prm%c_4 * (dot_gamma / prm%dot_gamma_0)**(1.0_pReal / prm%n)
endif
dot%xi(of) = dot_gamma &
@ -425,7 +420,6 @@ function plastic_isotropic_postResults(Mp,instance,of) result(postResults)
math_mul33xx33, &
math_deviatoric33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
integer, intent(in) :: &
@ -476,14 +470,16 @@ subroutine plastic_isotropic_results(instance,group)
#if defined(PETSc) || defined(DAMASKHDF5)
use results
implicit none
integer, intent(in) :: instance
character(len=*) :: group
character(len=*), intent(in) :: group
integer :: o
associate(prm => param(instance), stt => state(instance))
outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o))
case (xi_ID)
call results_writeDataset(group,stt%xi,'xi','resistance against plastic flow','Pa')
end select
enddo outputsLoop
end associate

37
src/plastic_kinematichardening.f90
View File

@ -117,7 +117,6 @@ subroutine plastic_kinehardening_init
config_phase
use lattice
implicit none
integer :: &
Ninstance, &
p, i, o, &
@ -192,9 +191,9 @@ subroutine plastic_kinehardening_init
prm%nonSchmid_pos = prm%Schmid
prm%nonSchmid_neg = prm%Schmid
endif
prm%interaction_SlipSlip = transpose(lattice_interaction_SlipBySlip(prm%Nslip, &
prm%interaction_SlipSlip = lattice_interaction_SlipBySlip(prm%Nslip, &
config%getFloats('interaction_slipslip'), &
config%getString('lattice_structure')))
config%getString('lattice_structure'))
prm%crss0 = config%getFloats('crss0', requiredSize=size(prm%Nslip))
prm%tau1 = config%getFloats('tau1', requiredSize=size(prm%Nslip))
@ -335,7 +334,6 @@ end subroutine plastic_kinehardening_init
!--------------------------------------------------------------------------------------------------
pure subroutine plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
implicit none
real(pReal), dimension(3,3), intent(out) :: &
Lp !< plastic velocity gradient
real(pReal), dimension(3,3,3,3), intent(out) :: &
@ -378,7 +376,6 @@ end subroutine plastic_kinehardening_LpAndItsTangent
!--------------------------------------------------------------------------------------------------
subroutine plastic_kinehardening_dotState(Mp,instance,of)
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
integer, intent(in) :: &
@ -431,7 +428,6 @@ subroutine plastic_kinehardening_deltaState(Mp,instance,of)
debug_levelSelective
#endif
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
integer, intent(in) :: &
@ -482,7 +478,6 @@ function plastic_kinehardening_postResults(Mp,instance,of) result(postResults)
use math, only: &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
integer, intent(in) :: &
@ -539,10 +534,10 @@ end function plastic_kinehardening_postResults
!> @brief writes results to HDF5 output file
!--------------------------------------------------------------------------------------------------
subroutine plastic_kinehardening_results(instance,group)
#if defined(PETSc) || defined(DAMASKHDF5)
use results
#if defined(PETSc) || defined(DAMASK_HDF5)
use results, only: &
results_writeDataset
implicit none
integer, intent(in) :: instance
character(len=*) :: group
integer :: o
@ -550,6 +545,27 @@ subroutine plastic_kinehardening_results(instance,group)
associate(prm => param(instance), stt => state(instance))
outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o))
case (crss_ID)
call results_writeDataset(group,stt%crss,'xi_sl', &
'resistance against plastic slip','Pa')
case(crss_back_ID)
call results_writeDataset(group,stt%crss_back,'tau_back', &
'back stress against plastic slip','Pa')
case (sense_ID)
call results_writeDataset(group,stt%sense,'sense_of_shear','tbd','1')
case (chi0_ID)
call results_writeDataset(group,stt%chi0,'chi0','tbd','Pa')
case (gamma0_ID)
call results_writeDataset(group,stt%gamma0,'gamma0','tbd','1')
case (accshear_ID)
call results_writeDataset(group,stt%accshear,'gamma_sl', &
'plastic shear','1')
end select
enddo outputsLoop
end associate
@ -574,7 +590,6 @@ pure subroutine kinetics(Mp,instance,of, &
use math, only: &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
integer, intent(in) :: &

3
src/plastic_none.f90
View File

@ -25,7 +25,6 @@ subroutine plastic_none_init
debug_levelBasic
use material
implicit none
integer :: &
Ninstance, &
p, &
@ -40,8 +39,6 @@ subroutine plastic_none_init
do p = 1, size(phase_plasticity)
if (phase_plasticity(p) /= PLASTICITY_NONE_ID) cycle
!--------------------------------------------------------------------------------------------------
! allocate state arrays
NipcMyPhase = count(material_phase == p)
call material_allocatePlasticState(p,NipcMyPhase,0,0,0, &
0,0,0)

49
src/plastic_nonlocal.f90
View File

@ -252,7 +252,6 @@ subroutine plastic_nonlocal_init
use config
use lattice
implicit none
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
integer, dimension(0), parameter :: emptyIntArray = [integer::]
real(pReal), dimension(0), parameter :: emptyRealArray = [real(pReal)::]
@ -743,7 +742,6 @@ subroutine plastic_nonlocal_init
material_phase, &
phase_plasticityInstance, &
phasememberAt
implicit none
integer,intent(in) ::&
phase, &
@ -859,7 +857,6 @@ subroutine plastic_nonlocal_dependentState(Fe, Fp, ip, el)
LATTICE_fcc_ID, &
lattice_structure
implicit none
integer, intent(in) :: &
ip, &
el
@ -1082,7 +1079,6 @@ end subroutine plastic_nonlocal_dependentState
!--------------------------------------------------------------------------------------------------
subroutine plastic_nonlocal_kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, &
tauThreshold, c, Temperature, instance, of)
implicit none
integer, intent(in) :: &
c, & !< dislocation character (1:edge, 2:screw)
instance, of
@ -1231,7 +1227,6 @@ subroutine plastic_nonlocal_LpAndItsTangent(Lp, dLp_dMp, &
phaseAt, phasememberAt, &
phase_plasticityInstance
implicit none
integer, intent(in) :: &
ip, & !< current integration point
el !< current element number
@ -1384,7 +1379,6 @@ subroutine plastic_nonlocal_deltaState(Mp,ip,el)
phaseAt, phasememberAt, &
phase_plasticityInstance
implicit none
integer, intent(in) :: &
ip, &
el
@ -1545,7 +1539,6 @@ subroutine plastic_nonlocal_dotState(Mp, Fe, Fp, Temperature, &
LATTICE_bcc_ID, &
LATTICE_fcc_ID
implicit none
integer, intent(in) :: &
ip, & !< current integration point
el !< current element number
@ -2019,7 +2012,6 @@ subroutine plastic_nonlocal_updateCompatibility(orientation,i,e)
use lattice, only: &
lattice_qDisorientation
implicit none
integer, intent(in) :: &
i, &
e
@ -2167,7 +2159,6 @@ function plastic_nonlocal_postResults(ph,instance,of) result(postResults)
use material, only: &
plasticState
implicit none
integer, intent(in) :: &
ph, &
instance, &
@ -2370,7 +2361,6 @@ end function plastic_nonlocal_postResults
function getRho(instance,of,ip,el)
use mesh
implicit none
integer, intent(in) :: instance, of,ip,el
real(pReal), dimension(param(instance)%totalNslip,10) :: getRho
@ -2394,10 +2384,10 @@ end function getRho
!> @brief writes results to HDF5 output file
!--------------------------------------------------------------------------------------------------
subroutine plastic_nonlocal_results(instance,group)
#if defined(PETSc) || defined(DAMASKHDF5)
use results
#if defined(PETSc) || defined(DAMASK_HDF5)
use results, only: &
results_writeDataset
implicit none
integer, intent(in) :: instance
character(len=*) :: group
integer :: o
@ -2405,6 +2395,39 @@ subroutine plastic_nonlocal_results(instance,group)
associate(prm => param(instance), stt => state(instance))
outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o))
case (rho_sgl_mob_edg_pos_ID)
call results_writeDataset(group,stt%rho_sgl_mob_edg_pos, 'rho_sgl_mob_edg_pos', &
'positive mobile edge density','1/m²')
case (rho_sgl_imm_edg_pos_ID)
call results_writeDataset(group,stt%rho_sgl_imm_edg_pos, 'rho_sgl_imm_edg_pos',&
'positive immobile edge density','1/m²')
case (rho_sgl_mob_edg_neg_ID)
call results_writeDataset(group,stt%rho_sgl_mob_edg_neg, 'rho_sgl_mob_edg_neg',&
'negative mobile edge density','1/m²')
case (rho_sgl_imm_edg_neg_ID)
call results_writeDataset(group,stt%rho_sgl_imm_edg_neg, 'rho_sgl_imm_edg_neg',&
'negative immobile edge density','1/m²')
case (rho_dip_edg_ID)
call results_writeDataset(group,stt%rho_dip_edg, 'rho_dip_edg',&
'edge dipole density','1/m²')
case (rho_sgl_mob_scr_pos_ID)
call results_writeDataset(group,stt%rho_sgl_mob_scr_pos, 'rho_sgl_mob_scr_pos',&
'positive mobile screw density','1/m²')
case (rho_sgl_imm_scr_pos_ID)
call results_writeDataset(group,stt%rho_sgl_imm_scr_pos, 'rho_sgl_imm_scr_pos',&
'positive immobile screw density','1/m²')
case (rho_sgl_mob_scr_neg_ID)
call results_writeDataset(group,stt%rho_sgl_mob_scr_neg, 'rho_sgl_mob_scr_neg',&
'negative mobile screw density','1/m²')
case (rho_sgl_imm_scr_neg_ID)
call results_writeDataset(group,stt%rho_sgl_imm_scr_neg, 'rho_sgl_imm_scr_neg',&
'negative immobile screw density','1/m²')
case (rho_dip_scr_ID)
call results_writeDataset(group,stt%rho_dip_scr, 'rho_dip_scr',&
'screw dipole density','1/m²')
case (rho_forest_ID)
call results_writeDataset(group,stt%rho_forest, 'rho_forest',&
'forest density','1/m²')
end select
enddo outputsLoop
end associate

50
src/plastic_phenopowerlaw.f90
View File

@ -121,7 +121,6 @@ subroutine plastic_phenopowerlaw_init
config_phase
use lattice
implicit none
integer :: &
Ninstance, &
p, i, &
@ -195,9 +194,9 @@ subroutine plastic_phenopowerlaw_init
prm%nonSchmid_pos = prm%Schmid_slip
prm%nonSchmid_neg = prm%Schmid_slip
endif
prm%interaction_SlipSlip = transpose(lattice_interaction_SlipBySlip(prm%Nslip, &
prm%interaction_SlipSlip = lattice_interaction_SlipBySlip(prm%Nslip, &
config%getFloats('interaction_slipslip'), &
config%getString('lattice_structure')))
config%getString('lattice_structure'))
prm%xi_slip_0 = config%getFloats('tau0_slip', requiredSize=size(prm%Nslip))
prm%xi_slip_sat = config%getFloats('tausat_slip', requiredSize=size(prm%Nslip))
@ -232,9 +231,9 @@ subroutine plastic_phenopowerlaw_init
twinActive: if (prm%totalNtwin > 0) then
prm%Schmid_twin = lattice_SchmidMatrix_twin(prm%Ntwin,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
prm%interaction_TwinTwin = transpose(lattice_interaction_TwinByTwin(prm%Ntwin,&
prm%interaction_TwinTwin = lattice_interaction_TwinByTwin(prm%Ntwin,&
config%getFloats('interaction_twintwin'), &
config%getString('lattice_structure')))
config%getString('lattice_structure'))
prm%gamma_twin_char = lattice_characteristicShear_twin(prm%Ntwin,config%getString('lattice_structure'),&
config%getFloat('c/a'))
@ -260,12 +259,12 @@ subroutine plastic_phenopowerlaw_init
!--------------------------------------------------------------------------------------------------
! slip-twin related parameters
slipAndTwinActive: if (prm%totalNslip > 0 .and. prm%totalNtwin > 0) then
prm%interaction_SlipTwin = transpose(lattice_interaction_SlipByTwin(prm%Nslip,prm%Ntwin,&
prm%interaction_SlipTwin = lattice_interaction_SlipByTwin(prm%Nslip,prm%Ntwin,&
config%getFloats('interaction_sliptwin'), &
config%getString('lattice_structure')))
prm%interaction_TwinSlip = transpose(lattice_interaction_TwinBySlip(prm%Ntwin,prm%Nslip,&
config%getString('lattice_structure'))
prm%interaction_TwinSlip = lattice_interaction_TwinBySlip(prm%Ntwin,prm%Nslip,&
config%getFloats('interaction_twinslip'), &
config%getString('lattice_structure')))
config%getString('lattice_structure'))
else slipAndTwinActive
allocate(prm%interaction_SlipTwin(prm%TotalNslip,prm%TotalNtwin)) ! at least one dimension is 0
allocate(prm%interaction_TwinSlip(prm%TotalNtwin,prm%TotalNslip)) ! at least one dimension is 0
@ -379,7 +378,6 @@ end subroutine plastic_phenopowerlaw_init
!--------------------------------------------------------------------------------------------------
pure subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
implicit none
real(pReal), dimension(3,3), intent(out) :: &
Lp !< plastic velocity gradient
real(pReal), dimension(3,3,3,3), intent(out) :: &
@ -431,7 +429,6 @@ end subroutine plastic_phenopowerlaw_LpAndItsTangent
!--------------------------------------------------------------------------------------------------
subroutine plastic_phenopowerlaw_dotState(Mp,instance,of)
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
integer, intent(in) :: &
@ -490,7 +487,6 @@ function plastic_phenopowerlaw_postResults(Mp,instance,of) result(postResults)
use math, only: &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
integer, intent(in) :: &
@ -555,28 +551,42 @@ end function plastic_phenopowerlaw_postResults
!> @brief writes results to HDF5 output file
!--------------------------------------------------------------------------------------------------
subroutine plastic_phenopowerlaw_results(instance,group)
#if defined(PETSc) || defined(DAMASKHDF5)
use results
#if defined(PETSc) || defined(DAMASK_HDF5)
use results, only: &
results_writeDataset
implicit none
integer, intent(in) :: instance
character(len=*) :: group
character(len=*), intent(in) :: group
integer :: o
associate(prm => param(instance), stt => state(instance))
outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o))
case (resistance_slip_ID)
call results_writeVectorDataset(group,stt%xi_slip,'xi_slip','Pa')
call results_writeDataset(group,stt%xi_slip, 'xi_sl', &
'resistance against plastic slip','Pa')
case (accumulatedshear_slip_ID)
call results_writeVectorDataset(group,stt%gamma_slip,'gamma_slip','-')
call results_writeDataset(group,stt%gamma_slip,'gamma_sl', &
'plastic shear','1')
case (resistance_twin_ID)
call results_writeDataset(group,stt%xi_twin, 'xi_tw', &
'resistance against twinning','Pa')
case (accumulatedshear_twin_ID)
call results_writeDataset(group,stt%gamma_twin,'gamma_tw', &
'twinning shear','1')
end select
enddo outputsLoop
end associate
#else
integer, intent(in) :: instance
character(len=*) :: group
character(len=*), intent(in) :: group
#endif
end subroutine plastic_phenopowerlaw_results
@ -593,7 +603,6 @@ pure subroutine kinetics_slip(Mp,instance,of, &
use math, only: &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
integer, intent(in) :: &
@ -670,7 +679,6 @@ pure subroutine kinetics_twin(Mp,instance,of,&
use math, only: &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress
integer, intent(in) :: &

31
src/quaternions.f90
View File

@ -77,11 +77,11 @@ module quaternions
procedure, private :: pow_scal__
generic, public :: operator(**) => pow_quat__, pow_scal__
procedure, private :: abs__
procedure, private :: dot_product__
procedure, private :: conjg__
procedure, private :: exp__
procedure, private :: log__
procedure, public :: abs__
procedure, public :: dot_product__
procedure, public :: conjg__
procedure, public :: exp__
procedure, public :: log__
procedure, public :: homomorphed => quat_homomorphed
@ -124,7 +124,6 @@ contains
!---------------------------------------------------------------------------------------------------
type(quaternion) pure function init__(array)
implicit none
real(pReal), intent(in), dimension(4) :: array
init__%w=array(1)
@ -140,7 +139,6 @@ end function init__
!---------------------------------------------------------------------------------------------------
elemental subroutine assign_quat__(self,other)
implicit none
type(quaternion), intent(out) :: self
type(quaternion), intent(in) :: other
@ -157,7 +155,6 @@ end subroutine assign_quat__
!---------------------------------------------------------------------------------------------------
pure subroutine assign_vec__(self,other)
implicit none
type(quaternion), intent(out) :: self
real(pReal), intent(in), dimension(4) :: other
@ -174,7 +171,6 @@ end subroutine assign_vec__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function add__(self,other)
implicit none
class(quaternion), intent(in) :: self,other
add__%w = self%w + other%w
@ -190,7 +186,6 @@ end function add__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function pos__(self)
implicit none
class(quaternion), intent(in) :: self
pos__%w = self%w
@ -206,7 +201,6 @@ end function pos__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function sub__(self,other)
implicit none
class(quaternion), intent(in) :: self,other
sub__%w = self%w - other%w
@ -222,7 +216,6 @@ end function sub__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function neg__(self)
implicit none
class(quaternion), intent(in) :: self
neg__%w = -self%w
@ -238,7 +231,6 @@ end function neg__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function mul_quat__(self,other)
implicit none
class(quaternion), intent(in) :: self, other
mul_quat__%w = self%w*other%w - self%x*other%x - self%y*other%y - self%z*other%z
@ -254,7 +246,6 @@ end function mul_quat__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function mul_scal__(self,scal)
implicit none
class(quaternion), intent(in) :: self
real(pReal), intent(in) :: scal
@ -271,7 +262,6 @@ end function mul_scal__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function div_quat__(self,other)
implicit none
class(quaternion), intent(in) :: self, other
div_quat__ = self * (conjg(other)/(abs(other)**2.0_pReal))
@ -284,7 +274,6 @@ end function div_quat__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function div_scal__(self,scal)
implicit none
class(quaternion), intent(in) :: self
real(pReal), intent(in) :: scal
@ -300,7 +289,6 @@ logical elemental function eq__(self,other)
use prec, only: &
dEq
implicit none
class(quaternion), intent(in) :: self,other
eq__ = all(dEq([ self%w, self%x, self%y, self%z], &
@ -314,7 +302,6 @@ end function eq__
!---------------------------------------------------------------------------------------------------
logical elemental function neq__(self,other)
implicit none
class(quaternion), intent(in) :: self,other
neq__ = .not. self%eq__(other)
@ -327,7 +314,6 @@ end function neq__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function pow_scal__(self,expon)
implicit none
class(quaternion), intent(in) :: self
real(pReal), intent(in) :: expon
@ -341,7 +327,6 @@ end function pow_scal__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function pow_quat__(self,expon)
implicit none
class(quaternion), intent(in) :: self
type(quaternion), intent(in) :: expon
@ -356,7 +341,6 @@ end function pow_quat__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function exp__(self)
implicit none
class(quaternion), intent(in) :: self
real(pReal) :: absImag
@ -376,7 +360,6 @@ end function exp__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function log__(self)
implicit none
class(quaternion), intent(in) :: self
real(pReal) :: absImag
@ -395,7 +378,6 @@ end function log__
!---------------------------------------------------------------------------------------------------
real(pReal) elemental function abs__(a)
implicit none
class(quaternion), intent(in) :: a
abs__ = norm2([a%w,a%x,a%y,a%z])
@ -408,7 +390,6 @@ end function abs__
!---------------------------------------------------------------------------------------------------
real(pReal) elemental function dot_product__(a,b)
implicit none
class(quaternion), intent(in) :: a,b
dot_product__ = a%w*b%w + a%x*b%x + a%y*b%y + a%z*b%z
@ -421,7 +402,6 @@ end function dot_product__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function conjg__(a)
implicit none
class(quaternion), intent(in) :: a
conjg__ = quaternion([a%w, -a%x, -a%y, -a%z])
@ -434,7 +414,6 @@ end function conjg__
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental function quat_homomorphed(a)
implicit none
class(quaternion), intent(in) :: a
quat_homomorphed = quaternion(-[a%w,a%x,a%y,a%z])

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