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DAMASK_EICMD
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set up build system with CMake

This commit is contained in:
zhangc43 2016-02-23 16:27:37 -05:00
parent d557c71b47
commit 1edb0fff2c
29 changed files with 7393 additions and 16 deletions
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42
Makefile_bk Executable file
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SHELL = /bin/sh
########################################################################################
# Makefile for the installation of DAMASK
########################################################################################
.PHONY: all
all: spectral marc processing
.PHONY: spectral
spectral:
$(MAKE) DAMASK_spectral.exe -C code
.PHONY: FEM
FEM:
$(MAKE) DAMASK_FEM.exe -C code
.PHONY: marc
marc:
@./installation/mods_MarcMentat/apply_DAMASK_modifications.sh ${MAKEFLAGS}
.PHONY: processing
processing:
@if hash cython 2>/dev/null; then \
cd ./lib/damask; \
CC=gcc python setup_corientation.py build_ext --inplace; \
rm -rv build; \
rm *.c; \
fi
@./installation/compile_CoreModule.py ${MAKEFLAGS}
.PHONY: tidy
tidy:
@$(MAKE) tidy -C code >/dev/null
.PHONY: clean
clean:
@$(MAKE) cleanDAMASK -C code >/dev/null
.PHONY: install
install:
@./installation/symlink_Code.py ${MAKEFLAGS}
@./installation/symlink_Processing.py ${MAKEFLAGS}

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code/DAMASK_marc2011.f90 Symbolic link
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DAMASK_marc.f90

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code/DAMASK_marc2012.f90 Symbolic link
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DAMASK_marc.f90

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code/DAMASK_marc2013.1.f90 Symbolic link
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DAMASK_marc.f90

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code/DAMASK_marc2013.f90 Symbolic link
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DAMASK_marc.f90

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code/DAMASK_marc2014.2.f90 Symbolic link
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DAMASK_marc.f90

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code/DAMASK_marc2014.f90 Symbolic link
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DAMASK_marc.f90

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code/DAMASK_marc2015.f90 Symbolic link
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DAMASK_marc.f90

27
code/Makefile
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@ -30,13 +30,13 @@ LINKERNAME ?= $(FLINKER)
#
# setting up for HDF5 support (hard link for now)
# 1. Location of HDF5 binaries (with include/ and lib/ underneath)
HDF5 = /mnt/research/CMM/opt/hdf5-1.8.16
HDF5 = /mnt/research/CMM/opt/hdf5
# 2. Location of External Libraries (missing in the 1.8.12 version)
LIBZ = $(HDF5)/lib/libz.a
LIBSZ = $(HDF5)/lib/libsz.a
LIBZ = /mnt/research/CMM/opt/hdf5/lib/libz.a
LIBSZ = /mnt/research/CMM/opt/hdf5/lib/libsz.a
# 3. Set libraries for HDF5 (LIBS: shared lib, LIBZ: external lib)
HDFLIBS = -I$(HDF5)/include $(HDF5)/lib/libhdf5_fortran.a $(HDF5)/lib/libhdf5.a
HDFLIBZ = $(LIBZ) $(LIBSZ) -lm
HDFLIBS = -I$(HDF5)/include -L$(HDF5)/lib
HDFLIBZ = -L$(LIBZ) -L$(LIBSZ)
# MPI compiler wrappers will tell if they are pointing to ifort or gfortran
COMPILEROUT :=$(shell $(FC) -show)
@ -342,9 +342,6 @@ HYDROGENFLUX_FILES = \
HOMOGENIZATION_FILES = \
homogenization_RGC.o homogenization_isostrain.o homogenization_none.o
HDF5_FILES = \
damask_hdf5.o
#####################
# Spectral Solver
#####################
@ -364,7 +361,7 @@ DAMASK_spectral.o: INTERFACENAME := spectral_interface.f90
SPECTRAL_SOLVER_FILES = spectral_mech_AL.o spectral_mech_Basic.o spectral_mech_Polarisation.o \
spectral_thermal.o spectral_damage.o
SPECTRAL_FILES = prec.o DAMASK_interface.o IO.o libs.o numerics.o debug.o math.o \
SPECTRAL_FILES = prec.o DAMASK_interface.o IO.o libs.o numerics.o debug.o math.o damask_hdf5.o \
FEsolving.o mesh.o material.o lattice.o \
$(SOURCE_FILES) $(KINEMATICS_FILES) $(PLASTIC_FILES) constitutive.o \
crystallite.o \
@ -372,10 +369,10 @@ SPECTRAL_FILES = prec.o DAMASK_interface.o IO.o libs.o numerics.o debug.o math.o
$(HOMOGENIZATION_FILES) homogenization.o \
CPFEM2.o \
spectral_utilities.o \
$(HDF5_FILES) \
$(SPECTRAL_SOLVER_FILES)
DAMASK_spectral.exe: DAMASK_spectral.o
DAMASK_spectral.exe: DAMASK_spectral.o \
$(SPECTRAL_FILES)
$(PREFIX) $(LINKERNAME) $(OPENMP_FLAG_$(F90)) $(LINK_OPTIONS_$(F90)) $(STANDARD_CHECK_$(F90)) $(OPTIMIZATION_$(MAXOPTI)_$(F90)) \
-o DAMASK_spectral.exe DAMASK_spectral.o \
$(SPECTRAL_FILES) $(LIBRARIES) $(HDFLIBS) $(HDFLIBZ) $(SUFFIX)
@ -662,10 +659,12 @@ DAMASK_interface.o: spectral_interface.f90 \
# -diag-disable 7410 should disable warning about directory statement in inquire function, but does not work. hence the other 2 statements
prec.o: prec.f90
$(PREFIX) $(COMPILERNAME) $(COMPILE) -c prec.f90 $(SUFFIX)
endif
damask_hdf5.o: damask_hdf5.f90
$(PREFIX) $(COMPILERNAME) $(COMPILE) -c damask_hdf5.f90 $(HDFLIBS) $(HDFLIBZ)
damask_hdf5.o: damask_hdf5.f90 \
prec.o \
IO.o
$(PREFIX) $(COMPILERNAME) $(HDFLIBS) $(HDFLIBZ) -c damask_hdf5.f90 $(SUFFIX) -lm
endif
%.o : %.f90
$(PREFIX) $(COMPILERNAME) $(COMPILE) -c $< $(SUFFIX)

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code/Makefile_bk Normal file
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SHELL = /bin/sh
########################################################################################
# Makefile to compile the Material subroutine for BVP solution using spectral method
########################################################################################
# Be sure to remove all files compiled with different options by using "make clean"
########################################################################################
# OPTIONS = standard (alternative): meaning
#-------------------------------------------------------------
# F90 = ifort (gfortran): compiler type, choose Intel or GNU
# COMPILERNAME = name of the compiler executable (if not the same as the ype), e.g. using mpich-g90 instead of ifort
# PORTABLE = TRUE (FALSE): decision, if executable is optimized for the machine on which it was built.
# OPTIMIZATION = DEFENSIVE (OFF,AGGRESSIVE,ULTRA): Optimization mode: O2, O0, O3 + further options for most files, O3 + further options for all files
# OPENMP = TRUE (FALSE): OpenMP multiprocessor support
# PREFIX = arbitrary prefix (before compilername)
# OPTION = arbitrary option (just before file to compile)
# SUFFIX = arbitrary suffix (after file to compile)
# STANDARD_CHECK = checking for Fortran 2008, compiler dependend
########################################################################################
# including PETSc files. PETSC_ARCH is loaded from these files.
DAMASKVERSION :=$(shell cat ../VERSION)
include ${PETSC_DIR}/lib/petsc/conf/variables
include ${PETSC_DIR}/lib/petsc/conf/rules
INCLUDE_DIRS := $(PETSC_FC_INCLUDES) -DPETSc -I../lib
LIBRARIES := $(PETSC_WITH_EXTERNAL_LIB)
COMPILERNAME ?= $(FC)
LINKERNAME ?= $(FLINKER)
#
# setting up for HDF5 support (hard link for now)
# 1. Location of HDF5 binaries (with include/ and lib/ underneath)
HDF5 = /mnt/research/CMM/opt/hdf5
# 2. Location of External Libraries (missing in the 1.8.12 version)
LIBZ = /mnt/research/CMM/opt/hdf5/lib/libz.a
LIBSZ = /mnt/research/CMM/opt/hdf5/lib/libsz.a
# 3. Set libraries for HDF5 (LIBS: shared lib, LIBZ: external lib)
HDFLIBS = -I$(HDF5)/include -L$(HDF5)/lib
HDFLIBZ = -L$(LIBZ) -L$(LIBSZ)
# MPI compiler wrappers will tell if they are pointing to ifort or gfortran
COMPILEROUT :=$(shell $(FC) -show)
# search in FC or COMPILEROUT for gfortran/ifort if not defined
ifeq ($(strip $(F90)),)
F90 :=$(findstring gfortran,$(FC) $(COMPILEROUT))
endif
ifeq ($(strip $(F90)),)
F90 :=$(findstring ifort,$(FC) $(COMPILEROUT))
endif
OPENMP ?= ON
OPTIMIZATION ?= DEFENSIVE
ifeq "$(OPTIMIZATION)" "OFF"
OPTI := OFF
MAXOPTI := OFF
endif
ifeq "$(OPTIMIZATION)" "DEFENSIVE"
OPTI := DEFENSIVE
MAXOPTI := DEFENSIVE
endif
ifeq "$(OPTIMIZATION)" "AGGRESSIVE"
OPTI := AGGRESSIVE
MAXOPTI := DEFENSIVE
endif
ifeq "$(OPTIMIZATION)" "ULTRA"
OPTI := AGGRESSIVE
MAXOPTI := AGGRESSIVE
endif
ifndef OPTI
OPTI := DEFENSIVE
MAXOPTI := DEFENSIVE
endif
# settings for shared memory multicore support
ifeq "$(OPENMP)" "ON"
OPENMP_FLAG_ifort =-openmp -openmp-report0 -parallel
OPENMP_FLAG_gfortran =-fopenmp
endif
ifdef STANDARD_CHECK
STANDARD_CHECK_ifort =$(STANDARD_CHECK)
STANDARD_CHECK_gfortran =$(STANDARD_CHECK)
endif
STANDARD_CHECK_ifort ?=-stand f08 -standard-semantics
STANDARD_CHECK_gfortran ?=-std=f2008ts -pedantic-errors
#-pedantic: more strict on standard, enables some warnings
# -pedantic-errors: like pedantic, but errors instead of warnings
OPTIMIZATION_OFF_ifort :=-O0 -no-ip
OPTIMIZATION_OFF_gfortran :=-O0
OPTIMIZATION_DEFENSIVE_ifort :=-O2
OPTIMIZATION_DEFENSIVE_gfortran :=-O2
OPTIMIZATION_AGGRESSIVE_ifort :=-ipo -O3 -no-prec-div -fp-model fast=2 -xHost #-fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost
OPTIMIZATION_AGGRESSIVE_gfortran :=-O3 -ffast-math -funroll-loops -ftree-vectorize
LINK_OPTIONS_ifort :=-shared-intel
COMPILE_OPTIONS_ifort :=-DDAMASKVERSION=\"${DAMASKVERSION}\"\
-fpp\
-ftz\
-assume byterecl,fpe_summary\
-diag-disable 5268\
-warn declarations\
-warn general\
-warn usage\
-warn interfaces\
-warn ignore_loc\
-warn alignments\
-warn unused
###################################################################################################
#COMPILE SWITCHES
#-shared-intel: Link against shared Intel libraries instead of static ones
#-fpp: preprocessor
#-ftz: flush unterflow to zero, automatically set if O<0,1,2,3> >0
#-assume byterecl record length is given in bytes (also set by -standard-semantics)
# fpe_summary print list of floating point exceptions occured during execution
#-fimplicit-none: assume "implicit-none" even if not present in source
#-diag-disable: disables warnings, where
# warning ID 5268: the text exceeds right hand column allowed on the line (we have only comments there)
#-warn: enables warnings, where
# declarations: any undeclared names (alternative name: -implicitnone)
# general: warning messages and informational messages are issued by the compiler
# usage: questionable programming practices
# interfaces: checks the interfaces of all SUBROUTINEs called and FUNCTIONs invoked in your compilation against an external set of interface blocks
# ignore_loc: %LOC is stripped from an actual argument
# alignments: data that is not naturally aligned
# unused: declared variables that are never used
# stderrors: warnings about Fortran standard violations are changed to errors (STANDARD_CHECK)
#
###################################################################################################
#MORE OPTIONS FOR DEBUGGING DURING COMPILATION
#-warn: enables warnings, where
# truncated_source: Determines whether warnings occur when source exceeds the maximum column width in fixed-format files. (too many warnings because we have comments beyond character 132)
# uncalled: Determines whether warnings occur when a statement function is never called
# all:
# -name as_is: case sensitive Fortran!
DEBUG_OPTIONS_ifort :=-g\
-traceback\
-gen-interfaces\
-fp-stack-check\
-fp-model strict\
-check bounds,format,output_conversion,pointers,uninit\
-ftrapuv\
-fpe-all0\
-warn errors\
-warn stderrors\
-debug-parameters all
###################################################################################################
#COMPILE SWITCHES FOR RUNTIME DEBUGGING
#-g: Generate symbolic debugging information in the object file
#-traceback: Generate extra information in the object file to provide source file traceback information when a severe error occurs at run time.
#-gen-interfaces: Generate an interface block for each routine. http://software.intel.com/en-us/blogs/2012/01/05/doctor-fortran-gets-explicit-again/
#-fp-stack-check: Generate extra code after every function call to ensure that the floating-point (FP) stack is in the expected state.
#-ftrapuv Trap uninitalized variables
#-check: checks at runtime, where
# bounds: check if an array index is too small (<1) or too large!
# format: Checking for the data type of an item being formatted for output.
# output_conversion: Checking for the fit of data items within a designated format descriptor field.
# pointers: Checking for certain disassociated or uninitialized pointers or unallocated allocatable objects.
# uninit: Checking for uninitialized variables.
#-fpe-all0 capture all floating-point exceptions, sets -ftz automatically
#-warn: enables warnings, where
# errors: warnings are changed to errors
# stderrors: warnings about Fortran standard violations are changed to errors
# information on http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/
###################################################################################################
#MORE OPTIONS FOR RUNTIME DEBUGGING
#-heap-arrays: should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits
#-check: checks at runtime, where
# arg_temp_created: will cause a lot of warnings because we create a bunch of temporary arrays (performance?)
# stack:
LINK_OPTIONS_gfortran :=-Wl,-undefined,dynamic_lookup
COMPILE_OPTIONS_gfortran :=-DDAMASKVERSION=\"${DAMASKVERSION}\"\
-xf95-cpp-input\
-ffree-line-length-132\
-fimplicit-none\
-fmodule-private\
-Wall\
-Wextra\
-Wcharacter-truncation\
-Wunderflow\
-Wsuggest-attribute=pure\
-Wsuggest-attribute=noreturn\
-Wconversion-extra\
-Wimplicit-procedure\
-Wno-unused-parameter
#-ffpe-summary=all only for newer gfortran
###################################################################################################
#COMPILE SWITCHES
#-shared
#-Wl,-undefined,dynamic_lookup:ensure to link against dynamic libraries
#-xf95-cpp-input: preprocessor
#-ffree-line-length-132: restrict line length to the standard 132 characters
#-ffpe-summary: print summary of floating point exeptions (‘invalid’, ‘zero’, ‘overflow’, ‘underflow’, ‘inexact’ and ‘denormal’)
#-fimplicit-none: assume "implicit-none" even if not present in source
#-fmodule-private: assume "private" even if not present in source
#-Wcharacter-truncation: warn if character expressions (strings) are truncated
#-Wunderflow: produce a warning when numerical constant expressions are encountered, which yield an UNDERFLOW during compilation
#-Wsuggest-attribute=pure:
#-Wsuggest-attribute=noreturn:
#-Wconversion-extra
#-Wimplicit-procedure
#-Wall: sets the following Fortran options:
# -Waliasing: warn about possible aliasing of dummy arguments. Specifically, it warns if the same actual argument is associated with a dummy argument with "INTENT(IN)" and a dummy argument with "INTENT(OUT)" in a call with an explicit interface.
# -Wampersand: checks if a character expression is continued proberly by an ampersand at the end of the line and at the beginning of the new line
# -Warray-bounds: checks if array reference is out of bounds at compile time. use -fcheck-bounds to also check during runtime
# -Wconversion: warn about implicit conversions between different type
# -Wsurprising: warn when "suspicious" code constructs are encountered. While technically legal these usually indicate that an error has been made.
# -Wc-binding-type:
# -Wintrinsics-std: only standard intrisics are available, e.g. "call flush(6)" will cause an error
# -Wno-tabs: do not allow tabs in source
# -Wintrinsic-shadow: warn if a user-defined procedure or module procedure has the same name as an intrinsic
# -Wline-truncation:
# -Wtarget-lifetime:
# -Wreal-q-constant: warn about real-literal-constants with 'q' exponent-letter
# -Wunused: a number of unused-xxx warnings
# these are general (non -Fortran options) implied by -Wall
# -Waddress
# -Warray-bounds (only with -O2)
# -Wc++11-compat
# -Wchar-subscripts
# -Wcomment
# -Wformat
# -Wmaybe-uninitialized
# -Wnonnull
# -Wparentheses
# -Wpointer-sign
# -Wreorder
# -Wreturn-type
# -Wsequence-point
# -Wstrict-aliasing
# -Wstrict-overflow=1
# -Wswitch
# -Wtrigraphs
# -Wuninitialized
# -Wunknown-pragmas
# -Wunused-function
# -Wunused-label
# -Wunused-value
# -Wunused-variable
# -Wvolatile-register-var
#-Wextra: sets the following Fortran options:
# -Wunuses-parameter:
# -Wcompare-reals:
# these are general (non -Fortran options) implied by -Wextra
# -Wclobbered
# -Wempty-body
# -Wignored-qualifiers
# -Wmissing-field-initializers
# -Woverride-init
# -Wsign-compare
# -Wtype-limits
# -Wuninitialized
# -Wunused-but-set-parameter (only with -Wunused or -Wall)
# -Wno-globals
###################################################################################################
#MORE OPTIONS FOR DEBUGGING DURING COMPILATION
#-Warray-temporarieswarnings: because we have many temporary arrays (performance issue?):
#-Wimplicit-interface: no interfaces for lapack routines
#-Wunsafe-loop-optimizations: warn if the loop cannot be optimized due to nontrivial assumptions.
#-Wstrict-overflow:
DEBUG_OPTIONS_gfortran :=-g\
-fbacktrace\
-fdump-core\
-fcheck=all\
-ffpe-trap=invalid,zero,overflow
###################################################################################################
#COMPILE SWITCHES FOR RUNTIME DEBUGGING
#-ffpe-trap=invalid,\ stop execution if floating point exception is detected (NaN is silent)
# zero,\
# overflow
#-fcheck=all: sets the following Fortran options:
#array-temps
#bounds
#do
#mem
#pointer
#recursion
###################################################################################################
#MORE OPTIONS FOR RUNTIME DEBUGGING
#-ffpe-trap=precision,\
# denormal, \
# underflow
ifeq "$(DEBUG)" "ON"
COMPILE_OPTIONS_$(F90) +=$(DEBUG_OPTIONS_$(F90))
LINK_OPTIONS_$(F90) +=$(DEBUG_OPTIONS_$(F90))
endif
LINK_OPTIONS_$(F90) += $(OPTIMIZATION_$(MAXOPTI)_$(F90))
PRECISION_ifort :=-real-size 64 -integer-size 32 -DFLOAT=8 -DINT=4
#-real-size 32: set precision to one of those 32/64/128 (= 4/8/16 bytes) for standard real (=8 for pReal)
#-integer-size 16: set precision to one of those 16/32/64 (= 2/4/8 bytes) for standard integer (=4 for pInt)
PRECISION_gfortran :=-fdefault-real-8 -fdefault-double-8 -DFLOAT=8 -DINT=4
#-fdefault-real-8: set precision to 8 bytes for standard real (=8 for pReal). Will set size of double to 16 bytes as long as -fdefault-double-8 is not set
#-fdefault-double-8: set precision to 8 bytes for double real, would be 16 bytes because -fdefault-real-8 is used
#-fdefault-integer-8: Use it to set precision to 8 bytes for integer, don't use it for the standard case of pInt=4 (there is no -fdefault-integer-4)
###################################################################################################
COMPILE =$(OPENMP_FLAG_$(F90)) $(STANDARD_CHECK_$(F90)) $(OPTIMIZATION_$(OPTI)_$(F90)) $(COMPILE_OPTIONS_$(F90)) $(INCLUDE_DIRS) $(PRECISION_$(F90))
COMPILE_MAXOPTI =$(OPENMP_FLAG_$(F90)) $(STANDARD_CHECK_$(F90)) $(OPTIMIZATION_$(MAXOPTI)_$(F90)) $(COMPILE_OPTIONS_$(F90)) $(INCLUDE_DIRS) $(PRECISION_$(F90))
###################################################################################################
SOURCE_FILES = \
source_thermal_dissipation.o source_thermal_externalheat.o \
source_damage_isoBrittle.o source_damage_isoDuctile.o source_damage_anisoBrittle.o source_damage_anisoDuctile.o \
source_vacancy_phenoplasticity.o source_vacancy_irradiation.o source_vacancy_thermalfluc.o
KINEMATICS_FILES = \
kinematics_cleavage_opening.o kinematics_slipplane_opening.o \
kinematics_thermal_expansion.o \
kinematics_vacancy_strain.o kinematics_hydrogen_strain.o
PLASTIC_FILES = \
plastic_dislotwin.o plastic_disloUCLA.o plastic_isotropic.o plastic_j2.o \
plastic_phenopowerlaw.o plastic_titanmod.o plastic_nonlocal.o plastic_none.o \
plastic_phenoplus.o
THERMAL_FILES = \
thermal_isothermal.o thermal_adiabatic.o thermal_conduction.o
DAMAGE_FILES = \
damage_none.o damage_local.o damage_nonlocal.o
VACANCYFLUX_FILES = \
vacancyflux_isoconc.o vacancyflux_isochempot.o vacancyflux_cahnhilliard.o
POROSITY_FILES = \
porosity_none.o porosity_phasefield.o
HYDROGENFLUX_FILES = \
hydrogenflux_isoconc.o hydrogenflux_cahnhilliard.o
HOMOGENIZATION_FILES = \
homogenization_RGC.o homogenization_isostrain.o homogenization_none.o
#####################
# Spectral Solver
#####################
DAMASK_spectral.exe: IGNORE := \#
DAMASK_spectral.exe: COMPILE += -DSpectral
DAMASK_spectral.exe: COMPILE_MAXOPTI += -DSpectral
DAMASK_spectral.exe: MESHNAME := mesh.f90
DAMASK_spectral.exe: INTERFACENAME := spectral_interface.f90
DAMASK_spectral.o: IGNORE := \#
DAMASK_spectral.o: COMPILE += -DSpectral
DAMASK_spectral.o: COMPILE_MAXOPTI += -DSpectral
DAMASK_spectral.o: MESHNAME := mesh.f90
DAMASK_spectral.o: INTERFACENAME := spectral_interface.f90
SPECTRAL_SOLVER_FILES = spectral_mech_AL.o spectral_mech_Basic.o spectral_mech_Polarisation.o \
spectral_thermal.o spectral_damage.o
SPECTRAL_FILES = prec.o DAMASK_interface.o IO.o libs.o numerics.o debug.o math.o damask_hdf5.o \
FEsolving.o mesh.o material.o lattice.o \
$(SOURCE_FILES) $(KINEMATICS_FILES) $(PLASTIC_FILES) constitutive.o \
crystallite.o \
$(THERMAL_FILES) $(DAMAGE_FILES) $(VACANCYFLUX_FILES) $(HYDROGENFLUX_FILES) $(POROSITY_FILES) \
$(HOMOGENIZATION_FILES) homogenization.o \
CPFEM2.o \
spectral_utilities.o \
$(SPECTRAL_SOLVER_FILES)
DAMASK_spectral.exe: DAMASK_spectral.o \
$(SPECTRAL_FILES)
$(PREFIX) $(LINKERNAME) $(OPENMP_FLAG_$(F90)) $(LINK_OPTIONS_$(F90)) $(STANDARD_CHECK_$(F90)) $(OPTIMIZATION_$(MAXOPTI)_$(F90)) \
-o DAMASK_spectral.exe DAMASK_spectral.o \
$(SPECTRAL_FILES) $(LIBRARIES) $(HDFLIBS) $(HDFLIBZ) $(SUFFIX)
DAMASK_spectral.o: DAMASK_spectral.f90 \
$(SPECTRAL_SOLVER_FILES)
$(PREFIX) $(COMPILERNAME) $(COMPILE_MAXOPTI) -c DAMASK_spectral.f90 $(SUFFIX)
spectral_mech_AL.o: spectral_mech_AL.f90 \
spectral_utilities.o
spectral_mech_Polarisation.o: spectral_mech_Polarisation.f90 \
spectral_utilities.o
spectral_mech_Basic.o: spectral_mech_Basic.f90 \
spectral_utilities.o
spectral_thermal.o: spectral_thermal.f90 \
spectral_utilities.o
spectral_damage.o: spectral_damage.f90 \
spectral_utilities.o
spectral_utilities.o: spectral_utilities.f90 \
CPFEM2.o
#####################
# FEM Solver
#####################
VPATH := ../private/FEM/code
DAMASK_FEM.exe: COMPILE += -DFEM
DAMASK_FEM.exe: COMPILE_MAXOPTI += -DFEM
DAMASK_FEM.exe: MESHNAME := ../private/FEM/code/meshFEM.f90
DAMASK_FEM.exe: INTERFACENAME := ../private/FEM/code/DAMASK_FEM_interface.f90
DAMASK_FEM.exe: INCLUDE_DIRS += -I./
FEM_SOLVER_FILES = FEM_mech.o FEM_thermal.o FEM_damage.o FEM_vacancyflux.o FEM_porosity.o FEM_hydrogenflux.o
FEM_FILES = prec.o DAMASK_interface.o FEZoo.o IO.o libs.o numerics.o debug.o math.o \
FEsolving.o mesh.o material.o lattice.o \
$(SOURCE_FILES) $(KINEMATICS_FILES) $(PLASTIC_FILES) constitutive.o \
crystallite.o \
$(THERMAL_FILES) $(DAMAGE_FILES) $(VACANCYFLUX_FILES) $(HYDROGENFLUX_FILES) $(POROSITY_FILES) \
$(HOMOGENIZATION_FILES) homogenization.o \
CPFEM.o \
FEM_utilities.o $(FEM_SOLVER_FILES)
DAMASK_FEM.exe: DAMASK_FEM_driver.o
$(PREFIX) $(LINKERNAME) $(OPENMP_FLAG_$(F90)) $(LINK_OPTIONS_$(F90)) $(STANDARD_CHECK_$(F90)) $(OPTIMIZATION_$(MAXOPTI)_$(F90)) \
-o DAMASK_FEM.exe DAMASK_FEM_driver.o \
$(FEM_FILES) $(LIBRARIES) $(HDFLIBS) $(HDFLIBZ) $(SUFFIX)
DAMASK_FEM_driver.o: DAMASK_FEM_driver.f90 $(FEM_SOLVER_FILES)
$(PREFIX) $(COMPILERNAME) $(COMPILE_MAXOPTI) -c ../private/FEM/code/DAMASK_FEM_driver.f90 $(SUFFIX)
FEM_mech.o: FEM_mech.f90 \
FEM_utilities.o
FEM_thermal.o: FEM_thermal.f90 \
FEM_utilities.o
FEM_damage.o: FEM_damage.f90 \
FEM_utilities.o
FEM_vacancyflux.o: FEM_vacancyflux.f90 \
FEM_utilities.o
FEM_porosity.o: FEM_porosity.f90 \
FEM_utilities.o
FEM_hydrogenflux.o: FEM_hydrogenflux.f90 \
FEM_utilities.o
FEM_utilities.o: FEM_utilities.f90 \
CPFEM.o
FEZoo.o: $(wildcard FEZoo.f90) \
IO.o
$(IGNORE) $(PREFIX) $(COMPILERNAME) $(COMPILE) -c ../private/FEM/code/FEZoo.f90 $(SUFFIX)
touch FEZoo.o
CPFEM.o: CPFEM.f90 \
homogenization.o
CPFEM2.o: CPFEM2.f90 \
homogenization.o
homogenization.o: homogenization.f90 \
$(THERMAL_FILES) \
$(DAMAGE_FILES) \
$(VACANCYFLUX_FILES) \
$(POROSITY_FILES) \
$(HYDROGENFLUX_FILES) \
$(HOMOGENIZATION_FILES)
thermal_isothermal.o: thermal_isothermal.f90 \
crystallite.o
thermal_adiabatic.o: thermal_adiabatic.f90 \
crystallite.o
thermal_conduction.o: thermal_conduction.f90 \
crystallite.o
damage_none.o: damage_none.f90 \
crystallite.o
damage_local.o: damage_local.f90 \
crystallite.o
damage_nonlocal.o: damage_nonlocal.f90 \
crystallite.o
thermal_conduction.o: thermal_conduction.f90 \
crystallite.o
vacancyflux_isoconc.o: vacancyflux_isoconc.f90 \
crystallite.o
vacancyflux_isochempot.o: vacancyflux_isochempot.f90 \
crystallite.o
vacancyflux_cahnhilliard.o: vacancyflux_cahnhilliard.f90 \
crystallite.o
porosity_none.o: porosity_none.f90 \
crystallite.o
porosity_phasefield.o: porosity_phasefield.f90 \
crystallite.o
hydrogenflux_isoconc.o: hydrogenflux_isoconc.f90 \
crystallite.o
hydrogenflux_cahnhilliard.o: hydrogenflux_cahnhilliard.f90 \
crystallite.o
homogenization_RGC.o: homogenization_RGC.f90 \
crystallite.o
homogenization_isostrain.o: homogenization_isostrain.f90 \
crystallite.o
homogenization_none.o: homogenization_none.f90 \
crystallite.o
crystallite.o: crystallite.f90 \
constitutive.o
constitutive.o: constitutive.f90 \
$(SOURCE_FILES) \
$(KINEMATICS_FILES) \
$(PLASTIC_FILES)
source_thermal_dissipation.o: source_thermal_dissipation.f90 \
lattice.o
source_thermal_externalheat.o: source_thermal_externalheat.f90 \
lattice.o
source_damage_isoBrittle.o: source_damage_isoBrittle.f90 \
lattice.o
source_damage_isoDuctile.o: source_damage_isoDuctile.f90 \
lattice.o
source_damage_anisoBrittle.o: source_damage_anisoBrittle.f90 \
lattice.o
source_damage_anisoDuctile.o: source_damage_anisoDuctile.f90 \
lattice.o
source_vacancy_phenoplasticity.o: source_vacancy_phenoplasticity.f90 \
lattice.o
source_vacancy_irradiation.o: source_vacancy_irradiation.f90 \
lattice.o
source_vacancy_thermalfluc.o: source_vacancy_thermalfluc.f90 \
lattice.o
kinematics_cleavage_opening.o: kinematics_cleavage_opening.f90 \
lattice.o
kinematics_slipplane_opening.o: kinematics_slipplane_opening.f90 \
lattice.o
kinematics_thermal_expansion.o: kinematics_thermal_expansion.f90 \
lattice.o
kinematics_vacancy_strain.o: kinematics_vacancy_strain.f90 \
lattice.o
kinematics_hydrogen_strain.o: kinematics_hydrogen_strain.f90 \
lattice.o
plastic_nonlocal.o: plastic_nonlocal.f90 \
lattice.o
plastic_titanmod.o: plastic_titanmod.f90 \
lattice.o
plastic_disloUCLA.o: plastic_disloUCLA.f90 \
lattice.o
plastic_dislotwin.o: plastic_dislotwin.f90 \
lattice.o
plastic_phenopowerlaw.o: plastic_phenopowerlaw.f90 \
lattice.o
plastic_phenoplus.o: plastic_phenoplus.f90 \
lattice.o
plastic_isotropic.o: plastic_isotropic.f90 \
lattice.o
plastic_j2.o: plastic_j2.f90 \
lattice.o
plastic_none.o: plastic_none.f90 \
lattice.o
ifeq "$(F90)" "gfortran"
lattice.o: lattice.f90 \
material.o
$(PREFIX) $(COMPILERNAME) $(COMPILE) -ffree-line-length-240 -c lattice.f90 $(SUFFIX)
# long lines for interaction matrix
else
lattice.o: lattice.f90 \
material.o
endif
material.o: material.f90 \
mesh.o
mesh.o: mesh.f90 \
$(wildcard meshFEM.f90) \
FEsolving.o \
math.o \
FEZoo.o
$(PREFIX) $(COMPILERNAME) $(COMPILE) -c $(MESHNAME) -o mesh.o $(SUFFIX)
FEsolving.o: FEsolving.f90 \
debug.o
math.o: math.f90 \
debug.o
debug.o: debug.f90 \
numerics.o
numerics.o: numerics.f90 \
libs.o
libs.o: libs.f90 \
IO.o
IO.o: IO.f90 \
DAMASK_interface.o
ifeq "$(F90)" "gfortran"
DAMASK_interface.o: spectral_interface.f90 \
$(wildcard DAMASK_FEM_interface.f90) \
prec.o
$(PREFIX) $(COMPILERNAME) $(COMPILE) -c $(INTERFACENAME) -fall-intrinsics -o DAMASK_interface.o $(SUFFIX)
#-fall-intrinsics: all intrinsic procedures (including the GNU-specific extensions) are accepted. -Wintrinsics-std will be ignored
# and no user-defined procedure with the same name as any intrinsic will be called except when it is explicitly declared external
# --> allows the use of 'getcwd'
prec.o: prec.f90
$(PREFIX) $(COMPILERNAME) $(COMPILE) -c prec.f90 -fno-range-check -fall-intrinsics -fno-fast-math $(SUFFIX)
# fno-range-check: Disable range checking on results of simplification of constant expressions during compilation
# --> allows the definition of DAMASK_NaN
#-fall-intrinsics: all intrinsic procedures (including the GNU-specific extensions) are accepted. -Wintrinsics-std will be ignored
# and no user-defined procedure with the same name as any intrinsic will be called except when it is explicitly declared external
# --> allows the use of 'isnan'
#-fno-fast-math:
# --> otherwise, when setting -ffast-math, isnan always evaluates to false (I would call it a bug)
else
DAMASK_interface.o: spectral_interface.f90 \
$(wildcard DAMASK_FEM_interface.f90) \
prec.o
$(PREFIX) $(COMPILERNAME) $(COMPILE) -c $(INTERFACENAME) -diag-remark 7410 -stand none -warn nostderrors -o DAMASK_interface.o $(SUFFIX)
# -diag-disable 7410 should disable warning about directory statement in inquire function, but does not work. hence the other 2 statements
prec.o: prec.f90
$(PREFIX) $(COMPILERNAME) $(COMPILE) -c prec.f90 $(SUFFIX)
damask_hdf5.o: damask_hdf5.f90 \
prec.o \
IO.o
$(PREFIX) $(COMPILERNAME) $(HDFLIBS) $(HDFLIBZ) -c damask_hdf5.f90 $(SUFFIX) -lm
endif
%.o : %.f90
$(PREFIX) $(COMPILERNAME) $(COMPILE) -c $< $(SUFFIX)
.PHONY: tidy
tidy:
@rm -rf *.o
@rm -rf *.mod
@rm -rf *.inst.f90 # for instrumentation
@rm -rf *.pomp.f90 # for instrumentation
@rm -rf *.pp.f90 # for instrumentation
@rm -rf *.pdb # for instrumnentation
@rm -rf *.opari.inc # for instrumnentation
.PHONY: cleanDAMASK
cleanDAMASK:
@rm -rf *.exe
@rm -rf *.marc
@rm -rf *.o
@rm -rf *.mod
@rm -rf *.inst.f90 # for instrumentation
@rm -rf *.pomp.f90 # for instrumentation
@rm -rf *.pp.f90 # for instrumentation
@rm -rf *.pdb # for instrumentation
@rm -rf *.opari.inc # for instrumentation
.PHONY: help
help:
F90="$(F90)"
COMPILERNAME="$(COMPILERNAME)"
COMPILEROUT="$(COMPILEROUT)"

8
code/quit__genmod.f90 Normal file
View File

@ -0,0 +1,8 @@
!COMPILER-GENERATED INTERFACE MODULE: Tue Feb 23 16:12:31 2016
MODULE QUIT__genmod
INTERFACE
SUBROUTINE QUIT(STOP_ID)
INTEGER(KIND=4), INTENT(IN) :: STOP_ID
END SUBROUTINE QUIT
END INTERFACE
END MODULE QUIT__genmod

14
code/spectral/CMakeLists.txt Normal file
View File

@ -0,0 +1,14 @@
# group source for sepctral solver driver
set (SPECTRAL "spectral_damage"
"spectral_interface"
"spectral_mech_AL"
"spectral_mech_Basic"
"spectral_mech_Polarisation"
"spectral_thermal"
"spectral_utilities"
)
# compile spectral solver driver module
foreach (p ${SPECTRAL})
add_library (${p} MODULE "${p}.f90")
endforeach (p)

414
code/spectral/spectral_damage.f90 Normal file
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@ -0,0 +1,414 @@
!--------------------------------------------------------------------------------------------------
! $Id: spectral_damage.f90 4082 2015-04-11 20:28:07Z MPIE\m.diehl $
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @author Shaokang Zhang, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Spectral solver for nonlocal damage
!--------------------------------------------------------------------------------------------------
module spectral_damage
use prec, only: &
pInt, &
pReal
use math, only: &
math_I3
use spectral_utilities, only: &
tSolutionState, &
tSolutionParams
use numerics, only: &
worldrank, &
worldsize
implicit none
private
#include <petsc/finclude/petsc.h90>
character (len=*), parameter, public :: &
spectral_damage_label = 'spectraldamage'
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams), private :: params
!--------------------------------------------------------------------------------------------------
! PETSc data
SNES, private :: damage_snes
Vec, private :: solution
PetscInt, private :: xstart, xend, ystart, yend, zstart, zend
real(pReal), private, dimension(:,:,:), allocatable :: &
damage_current, & !< field of current damage
damage_lastInc, & !< field of previous damage
damage_stagInc !< field of staggered damage
!--------------------------------------------------------------------------------------------------
! reference diffusion tensor, mobility etc.
integer(pInt), private :: totalIter = 0_pInt !< total iteration in current increment
real(pReal), dimension(3,3), private :: D_ref
real(pReal), private :: mobility_ref
character(len=1024), private :: incInfo
public :: &
spectral_damage_init, &
spectral_damage_solution, &
spectral_damage_forward, &
spectral_damage_destroy
external :: &
VecDestroy, &
DMDestroy, &
DMDACreate3D, &
DMCreateGlobalVector, &
DMDASNESSetFunctionLocal, &
PETScFinalize, &
SNESDestroy, &
SNESGetNumberFunctionEvals, &
SNESGetIterationNumber, &
SNESSolve, &
SNESSetDM, &
SNESGetConvergedReason, &
SNESSetConvergenceTest, &
SNESSetFromOptions, &
SNESCreate, &
MPI_Abort, &
MPI_Bcast, &
MPI_Allreduce
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
subroutine spectral_damage_init()
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
use IO, only: &
IO_intOut, &
IO_read_realFile, &
IO_timeStamp
use spectral_utilities, only: &
wgt
use mesh, only: &
grid, &
grid3
use damage_nonlocal, only: &
damage_nonlocal_getDiffusion33, &
damage_nonlocal_getMobility
implicit none
DM :: damage_grid
Vec :: uBound, lBound
PetscErrorCode :: ierr
PetscObject :: dummy
integer(pInt), dimension(:), allocatable :: localK
integer(pInt) :: proc
integer(pInt) :: i, j, k, cell
character(len=100) :: snes_type
mainProcess: if (worldrank == 0_pInt) then
write(6,'(/,a)') ' <<<+- spectral_damage init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif mainProcess
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
call SNESCreate(PETSC_COMM_WORLD,damage_snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(damage_snes,'damage_',ierr);CHKERRQ(ierr)
allocate(localK(worldsize), source = 0); localK(worldrank+1) = grid3
do proc = 1, worldsize
call MPI_Bcast(localK(proc),1,MPI_INTEGER,proc-1,PETSC_COMM_WORLD,ierr)
enddo
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, &
1, 0, & !< #dof (damage phase field), ghost boundary width (domain overlap)
grid(1),grid(2),localK, & !< local grid
damage_grid,ierr) !< handle, error
CHKERRQ(ierr)
call SNESSetDM(damage_snes,damage_grid,ierr); CHKERRQ(ierr) !< connect snes to da
call DMCreateGlobalVector(damage_grid,solution,ierr); CHKERRQ(ierr) !< global solution vector (grid x 1, i.e. every def grad tensor)
call DMDASNESSetFunctionLocal(damage_grid,INSERT_VALUES,spectral_damage_formResidual,dummy,ierr) !< residual vector of same shape as solution vector
CHKERRQ(ierr)
call SNESSetFromOptions(damage_snes,ierr); CHKERRQ(ierr) !< pull it all together with additional cli arguments
call SNESGetType(damage_snes,snes_type,ierr); CHKERRQ(ierr)
if (trim(snes_type) == 'vinewtonrsls' .or. &
trim(snes_type) == 'vinewtonssls') then
call DMGetGlobalVector(damage_grid,lBound,ierr); CHKERRQ(ierr)
call DMGetGlobalVector(damage_grid,uBound,ierr); CHKERRQ(ierr)
call VecSet(lBound,0.0,ierr); CHKERRQ(ierr)
call VecSet(uBound,1.0,ierr); CHKERRQ(ierr)
call SNESVISetVariableBounds(damage_snes,lBound,uBound,ierr) !< variable bounds for variational inequalities like contact mechanics, damage etc.
call DMRestoreGlobalVector(damage_grid,lBound,ierr); CHKERRQ(ierr)
call DMRestoreGlobalVector(damage_grid,uBound,ierr); CHKERRQ(ierr)
endif
!--------------------------------------------------------------------------------------------------
! init fields
call DMDAGetCorners(damage_grid,xstart,ystart,zstart,xend,yend,zend,ierr)
CHKERRQ(ierr)
xend = xstart + xend - 1
yend = ystart + yend - 1
zend = zstart + zend - 1
call VecSet(solution,1.0,ierr); CHKERRQ(ierr)
allocate(damage_current(grid(1),grid(2),grid3), source=1.0_pReal)
allocate(damage_lastInc(grid(1),grid(2),grid3), source=1.0_pReal)
allocate(damage_stagInc(grid(1),grid(2),grid3), source=1.0_pReal)
!--------------------------------------------------------------------------------------------------
! damage reference diffusion update
cell = 0_pInt
D_ref = 0.0_pReal
mobility_ref = 0.0_pReal
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt
D_ref = D_ref + damage_nonlocal_getDiffusion33(1,cell)
mobility_ref = mobility_ref + damage_nonlocal_getMobility(1,cell)
enddo; enddo; enddo
D_ref = D_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,D_ref,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
mobility_ref = mobility_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,mobility_ref,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
end subroutine spectral_damage_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the spectral damage scheme with internal iterations
!--------------------------------------------------------------------------------------------------
type(tSolutionState) function spectral_damage_solution(guess,timeinc,timeinc_old,loadCaseTime)
use numerics, only: &
itmax, &
err_damage_tolAbs, &
err_damage_tolRel
use spectral_utilities, only: &
tBoundaryCondition, &
Utilities_maskedCompliance, &
Utilities_updateGamma
use mesh, only: &
grid, &
grid3
use damage_nonlocal, only: &
damage_nonlocal_putNonLocalDamage
implicit none
!--------------------------------------------------------------------------------------------------
! input data for solution
real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution
timeinc_old, & !< increment in time of last increment
loadCaseTime !< remaining time of current load case
logical, intent(in) :: guess
integer(pInt) :: i, j, k, cell
PetscInt ::position
PetscReal :: minDamage, maxDamage, stagNorm, solnNorm
!--------------------------------------------------------------------------------------------------
! PETSc Data
PetscErrorCode :: ierr
SNESConvergedReason :: reason
spectral_damage_solution%converged =.false.
!--------------------------------------------------------------------------------------------------
! set module wide availabe data
params%timeinc = timeinc
params%timeincOld = timeinc_old
call SNESSolve(damage_snes,PETSC_NULL_OBJECT,solution,ierr); CHKERRQ(ierr)
call SNESGetConvergedReason(damage_snes,reason,ierr); CHKERRQ(ierr)
if (reason < 1) then
spectral_damage_solution%converged = .false.
spectral_damage_solution%iterationsNeeded = itmax
else
spectral_damage_solution%converged = .true.
spectral_damage_solution%iterationsNeeded = totalIter
endif
stagNorm = maxval(abs(damage_current - damage_stagInc))
solnNorm = maxval(abs(damage_current))
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr)
call MPI_Allreduce(MPI_IN_PLACE,solnNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr)
damage_stagInc = damage_current
spectral_damage_solution%stagConverged = stagNorm < err_damage_tolAbs &
.or. stagNorm < err_damage_tolRel*solnNorm
!--------------------------------------------------------------------------------------------------
! updating damage state
cell = 0_pInt !< material point = 0
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt !< material point increase
call damage_nonlocal_putNonLocalDamage(damage_current(i,j,k),1,cell)
enddo; enddo; enddo
call VecMin(solution,position,minDamage,ierr); CHKERRQ(ierr)
call VecMax(solution,position,maxDamage,ierr); CHKERRQ(ierr)
if (worldrank == 0) then
if (spectral_damage_solution%converged) &
write(6,'(/,a)') ' ... nonlocal damage converged .....................................'
write(6,'(/,a,f8.6,2x,f8.6,2x,f8.6,/)',advance='no') ' Minimum|Maximum|Delta Damage = ',&
minDamage, maxDamage, stagNorm
write(6,'(/,a)') ' ==========================================================================='
flush(6)
endif
end function spectral_damage_solution
!--------------------------------------------------------------------------------------------------
!> @brief forms the spectral damage residual vector
!--------------------------------------------------------------------------------------------------
subroutine spectral_damage_formResidual(in,x_scal,f_scal,dummy,ierr)
use numerics, only: &
residualStiffness
use mesh, only: &
grid, &
grid3
use math, only: &
math_mul33x3
use spectral_utilities, only: &
scalarField_real, &
vectorField_real, &
utilities_FFTvectorForward, &
utilities_FFTvectorBackward, &
utilities_FFTscalarForward, &
utilities_FFTscalarBackward, &
utilities_fourierGreenConvolution, &
utilities_fourierScalarGradient, &
utilities_fourierVectorDivergence
use damage_nonlocal, only: &
damage_nonlocal_getSourceAndItsTangent,&
damage_nonlocal_getDiffusion33, &
damage_nonlocal_getMobility
implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
in
PetscScalar, dimension( &
XG_RANGE,YG_RANGE,ZG_RANGE) :: &
x_scal
PetscScalar, dimension( &
X_RANGE,Y_RANGE,Z_RANGE) :: &
f_scal
PetscObject :: dummy
PetscErrorCode :: ierr
integer(pInt) :: i, j, k, cell
real(pReal) :: phiDot, dPhiDot_dPhi, mobility
damage_current = x_scal
!--------------------------------------------------------------------------------------------------
! evaluate polarization field
scalarField_real = 0.0_pReal
scalarField_real(1:grid(1),1:grid(2),1:grid3) = damage_current
call utilities_FFTscalarForward()
call utilities_fourierScalarGradient() !< calculate gradient of damage field
call utilities_FFTvectorBackward()
cell = 0_pInt
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt
vectorField_real(1:3,i,j,k) = math_mul33x3(damage_nonlocal_getDiffusion33(1,cell) - D_ref, &
vectorField_real(1:3,i,j,k))
enddo; enddo; enddo
call utilities_FFTvectorForward()
call utilities_fourierVectorDivergence() !< calculate damage divergence in fourier field
call utilities_FFTscalarBackward()
cell = 0_pInt
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt
call damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, damage_current(i,j,k), 1, cell)
mobility = damage_nonlocal_getMobility(1,cell)
scalarField_real(i,j,k) = params%timeinc*scalarField_real(i,j,k) + &
params%timeinc*phiDot + &
mobility*damage_lastInc(i,j,k) - &
mobility*damage_current(i,j,k) + &
mobility_ref*damage_current(i,j,k)
enddo; enddo; enddo
!--------------------------------------------------------------------------------------------------
! convolution of damage field with green operator
call utilities_FFTscalarForward()
call utilities_fourierGreenConvolution(D_ref, mobility_ref, params%timeinc)
call utilities_FFTscalarBackward()
where(scalarField_real(1:grid(1),1:grid(2),1:grid3) > damage_lastInc) &
scalarField_real(1:grid(1),1:grid(2),1:grid3) = damage_lastInc
where(scalarField_real(1:grid(1),1:grid(2),1:grid3) < residualStiffness) &
scalarField_real(1:grid(1),1:grid(2),1:grid3) = residualStiffness
!--------------------------------------------------------------------------------------------------
! constructing residual
f_scal = scalarField_real(1:grid(1),1:grid(2),1:grid3) - damage_current
end subroutine spectral_damage_formResidual
!--------------------------------------------------------------------------------------------------
!> @brief spectral damage forwarding routine
!--------------------------------------------------------------------------------------------------
subroutine spectral_damage_forward(guess,timeinc,timeinc_old,loadCaseTime)
use mesh, only: &
grid, &
grid3
use spectral_utilities, only: &
cutBack, &
wgt
use damage_nonlocal, only: &
damage_nonlocal_putNonLocalDamage, &
damage_nonlocal_getDiffusion33, &
damage_nonlocal_getMobility
implicit none
real(pReal), intent(in) :: &
timeinc_old, &
timeinc, &
loadCaseTime !< remaining time of current load case
logical, intent(in) :: guess
PetscErrorCode :: ierr
integer(pInt) :: i, j, k, cell
DM :: dm_local
PetscScalar, dimension(:,:,:), pointer :: x_scal
if (cutBack) then
damage_current = damage_lastInc
damage_stagInc = damage_lastInc
!--------------------------------------------------------------------------------------------------
! reverting damage field state
cell = 0_pInt
call SNESGetDM(damage_snes,dm_local,ierr); CHKERRQ(ierr)
call DMDAVecGetArrayF90(dm_local,solution,x_scal,ierr); CHKERRQ(ierr) !< get the data out of PETSc to work with
x_scal(xstart:xend,ystart:yend,zstart:zend) = damage_current
call DMDAVecRestoreArrayF90(dm_local,solution,x_scal,ierr); CHKERRQ(ierr)
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt
call damage_nonlocal_putNonLocalDamage(damage_current(i,j,k),1,cell)
enddo; enddo; enddo
else
!--------------------------------------------------------------------------------------------------
! update rate and forward last inc
damage_lastInc = damage_current
cell = 0_pInt
D_ref = 0.0_pReal
mobility_ref = 0.0_pReal
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt
D_ref = D_ref + damage_nonlocal_getDiffusion33(1,cell)
mobility_ref = mobility_ref + damage_nonlocal_getMobility(1,cell)
enddo; enddo; enddo
D_ref = D_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,D_ref,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
mobility_ref = mobility_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,mobility_ref,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
endif
end subroutine spectral_damage_forward
!--------------------------------------------------------------------------------------------------
!> @brief destroy routine
!--------------------------------------------------------------------------------------------------
subroutine spectral_damage_destroy()
implicit none
PetscErrorCode :: ierr
call VecDestroy(solution,ierr); CHKERRQ(ierr)
call SNESDestroy(damage_snes,ierr); CHKERRQ(ierr)
end subroutine spectral_damage_destroy
end module spectral_damage

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!--------------------------------------------------------------------------------------------------
! $Id$
!--------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Interfacing between the spectral solver and the material subroutines provided
!! by DAMASK
!> @details Interfacing between the spectral solver and the material subroutines provided
!> by DAMASK. Interpretating the command line arguments or, in case of called from f2py,
!> the arguments parsed to the init routine to get load case, geometry file, working
!> directory, etc.
!--------------------------------------------------------------------------------------------------
module DAMASK_interface
use prec, only: &
pInt
implicit none
private
#ifdef PETSc
#include <petsc/finclude/petscsys.h>
#endif
logical, public, protected :: appendToOutFile = .false. !< Append to existing spectralOut file (in case of restart, not in case of regridding)
integer(pInt), public, protected :: spectralRestartInc = 1_pInt !< Increment at which calculation starts
character(len=1024), public, protected :: &
geometryFile = '', & !< parameter given for geometry file
loadCaseFile = '' !< parameter given for load case file
character(len=1024), private :: workingDirectory !< accessed by getSolverWorkingDirectoryName for compatibility reasons
public :: &
getSolverWorkingDirectoryName, &
getSolverJobName, &
DAMASK_interface_init
private :: &
storeWorkingDirectory, &
getGeometryFile, &
getLoadCaseFile, &
rectifyPath, &
makeRelativePath, &
getPathSep, &
IIO_stringValue, &
IIO_intValue, &
IIO_lc, &
IIO_stringPos
contains
!--------------------------------------------------------------------------------------------------
!> @brief initializes the solver by interpreting the command line arguments. Also writes
!! information on computation to screen
!--------------------------------------------------------------------------------------------------
subroutine DAMASK_interface_init(loadCaseParameterIn,geometryParameterIn)
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
implicit none
character(len=1024), optional, intent(in) :: &
loadCaseParameterIn, & !< if using the f2py variant, the -l argument of DAMASK_spectral.exe
geometryParameterIn !< if using the f2py variant, the -g argument of DAMASK_spectral.exe
character(len=1024) :: &
commandLine, & !< command line call as string
loadCaseArg ='', & !< -l argument given to DAMASK_spectral.exe
geometryArg ='', & !< -g argument given to DAMASK_spectral.exe
workingDirArg ='', & !< -w argument given to DAMASK_spectral.exe
hostName, & !< name of machine on which DAMASK_spectral.exe is execute (might require export HOSTNAME)
userName, & !< name of user calling DAMASK_spectral.exe
tag
integer :: &
i, &
worldrank = 0
integer, allocatable, dimension(:) :: &
chunkPos
integer, dimension(8) :: &
dateAndTime ! type default integer
#ifdef PETSc
PetscErrorCode :: ierr
#endif
external :: &
quit,&
MPI_Comm_rank,&
PETScInitialize, &
MPI_abort
!--------------------------------------------------------------------------------------------------
! PETSc Init
#ifdef PETSc
call PetscInitialize(PETSC_NULL_CHARACTER,ierr) ! according to PETSc manual, that should be the first line in the code
CHKERRQ(ierr) ! this is a macro definition, it is case sensitive
open(6, encoding='UTF-8') ! modern fortran compilers (gfortran >4.4, ifort >11 support it)
call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,ierr);CHKERRQ(ierr)
#endif
mainProcess: if (worldrank == 0) then
call date_and_time(values = dateAndTime)
write(6,'(/,a)') ' <<<+- DAMASK_spectral -+>>>'
write(6,'(/,a)') ' Version: '//DAMASKVERSION
write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',&
dateAndTime(2),'/',&
dateAndTime(1)
write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':',&
dateAndTime(6),':',&
dateAndTime(7)
write(6,'(/,a)') ' <<<+- DAMASK_interface init -+>>>'
#include "compilation_info.f90"
endif mainProcess
if ( present(loadcaseParameterIn) .and. present(geometryParameterIn)) then ! both mandatory parameters given in function call
geometryArg = geometryParameterIn
loadcaseArg = loadcaseParameterIn
commandLine = 'n/a'
else if ( .not.( present(loadcaseParameterIn) .and. present(geometryParameterIn))) then ! none parameters given in function call, trying to get them from command line
call get_command(commandLine)
chunkPos = IIO_stringPos(commandLine)
do i = 1, chunkPos(1)
tag = IIO_lc(IIO_stringValue(commandLine,chunkPos,i)) ! extract key
select case(tag)
case ('-h','--help')
mainProcess2: if (worldrank == 0) then
write(6,'(a)') ' #######################################################################'
write(6,'(a)') ' DAMASK_spectral:'
write(6,'(a)') ' The spectral method boundary value problem solver for'
write(6,'(a)') ' the Düsseldorf Advanced Material Simulation Kit'
write(6,'(a,/)')' #######################################################################'
write(6,'(a,/)')' Valid command line switches:'
write(6,'(a)') ' --geom (-g, --geometry)'
write(6,'(a)') ' --load (-l, --loadcase)'
write(6,'(a)') ' --workingdir (-w, --wd, --workingdirectory, -d, --directory)'
write(6,'(a)') ' --restart (-r, --rs)'
write(6,'(a)') ' --regrid (--rg)'
write(6,'(a)') ' --help (-h)'
write(6,'(/,a)')' -----------------------------------------------------------------------'
write(6,'(a)') ' Mandatory arguments:'
write(6,'(/,a)')' --geom PathToGeomFile/NameOfGeom.geom'
write(6,'(a)') ' Specifies the location of the geometry definition file,'
write(6,'(a)') ' if no extension is given, .geom will be appended.'
write(6,'(a)') ' "PathToGeomFile" will be the working directory if not specified'
write(6,'(a)') ' via --workingdir.'
write(6,'(a)') ' Make sure the file "material.config" exists in the working'
write(6,'(a)') ' directory.'
write(6,'(a)') ' For further configuration place "numerics.config"'
write(6,'(a)')' and "numerics.config" in that directory.'
write(6,'(/,a)')' --load PathToLoadFile/NameOfLoadFile.load'
write(6,'(a)') ' Specifies the location of the load case definition file,'
write(6,'(a)') ' if no extension is given, .load will be appended.'
write(6,'(/,a)')' -----------------------------------------------------------------------'
write(6,'(a)') ' Optional arguments:'
write(6,'(/,a)')' --workingdirectory PathToWorkingDirectory'
write(6,'(a)') ' Specifies the working directory and overwrites the default'
write(6,'(a)') ' "PathToGeomFile".'
write(6,'(a)') ' Make sure the file "material.config" exists in the working'
write(6,'(a)') ' directory.'
write(6,'(a)') ' For further configuration place "numerics.config"'
write(6,'(a)')' and "numerics.config" in that directory.'
write(6,'(/,a)')' --restart XX'
write(6,'(a)') ' Reads in total increment No. XX-1 and continues to'
write(6,'(a)') ' calculate total increment No. XX.'
write(6,'(a)') ' Appends to existing results file '
write(6,'(a)') ' "NameOfGeom_NameOfLoadFile.spectralOut".'
write(6,'(a)') ' Works only if the restart information for total increment'
write(6,'(a)') ' No. XX-1 is available in the working directory.'
write(6,'(/,a)')' --regrid XX'
write(6,'(a)') ' Reads in total increment No. XX-1 and continues to'
write(6,'(a)') ' calculate total increment No. XX.'
write(6,'(a)') ' Attention: Overwrites existing results file '
write(6,'(a)') ' "NameOfGeom_NameOfLoadFile.spectralOut".'
write(6,'(a)') ' Works only if the restart information for total increment'
write(6,'(a)') ' No. XX-1 is available in the working directory.'
write(6,'(/,a)')' -----------------------------------------------------------------------'
write(6,'(a)') ' Help:'
write(6,'(/,a)')' --help'
write(6,'(a,/)')' Prints this message and exits'
call quit(0_pInt) ! normal Termination
endif mainProcess2
case ('-l', '--load', '--loadcase')
loadcaseArg = IIO_stringValue(commandLine,chunkPos,i+1_pInt)
case ('-g', '--geom', '--geometry')
geometryArg = IIO_stringValue(commandLine,chunkPos,i+1_pInt)
case ('-w', '-d', '--wd', '--directory', '--workingdir', '--workingdirectory')
workingDirArg = IIO_stringValue(commandLine,chunkPos,i+1_pInt)
case ('-r', '--rs', '--restart')
spectralRestartInc = IIO_IntValue(commandLine,chunkPos,i+1_pInt)
appendToOutFile = .true.
case ('--rg', '--regrid')
spectralRestartInc = IIO_IntValue(commandLine,chunkPos,i+1_pInt)
appendToOutFile = .false.
end select
enddo
endif
if (len(trim(loadcaseArg)) == 0 .or. len(trim(geometryArg)) == 0) then
write(6,'(a)') ' Please specify geometry AND load case (-h for help)'
call quit(1_pInt)
endif
workingDirectory = storeWorkingDirectory(trim(workingDirArg),trim(geometryArg))
geometryFile = getGeometryFile(geometryArg)
loadCaseFile = getLoadCaseFile(loadCaseArg)
call get_environment_variable('HOSTNAME',hostName)
call get_environment_variable('USER',userName)
mainProcess3: if (worldrank == 0) then
write(6,'(a,a)') ' Host name: ', trim(hostName)
write(6,'(a,a)') ' User name: ', trim(userName)
write(6,'(a,a)') ' Path separator: ', getPathSep()
write(6,'(a,a)') ' Command line call: ', trim(commandLine)
if (len(trim(workingDirArg))>0) &
write(6,'(a,a)') ' Working dir argument: ', trim(workingDirArg)
write(6,'(a,a)') ' Geometry argument: ', trim(geometryArg)
write(6,'(a,a)') ' Loadcase argument: ', trim(loadcaseArg)
write(6,'(a,a)') ' Working directory: ', trim(getSolverWorkingDirectoryName())
write(6,'(a,a)') ' Geometry file: ', trim(geometryFile)
write(6,'(a,a)') ' Loadcase file: ', trim(loadCaseFile)
write(6,'(a,a)') ' Solver job name: ', trim(getSolverJobName())
if (SpectralRestartInc > 1_pInt) &
write(6,'(a,i6.6)') ' Restart at increment: ', spectralRestartInc
write(6,'(a,l1,/)') ' Append to result file: ', appendToOutFile
endif mainProcess3
end subroutine DAMASK_interface_init
!--------------------------------------------------------------------------------------------------
!> @brief extract working directory from given argument or from location of geometry file,
!! possibly converting relative arguments to absolut path
!> @todo change working directory with call chdir(storeWorkingDirectory)?
!--------------------------------------------------------------------------------------------------
character(len=1024) function storeWorkingDirectory(workingDirectoryArg,geometryArg)
#ifdef __INTEL_COMPILER
use IFPORT
#endif
implicit none
character(len=*), intent(in) :: workingDirectoryArg !< working directory argument
character(len=*), intent(in) :: geometryArg !< geometry argument
character(len=1024) :: cwd
character :: pathSep
logical :: dirExists
external :: quit
integer :: error
pathSep = getPathSep()
if (len(workingDirectoryArg)>0) then ! got working directory as input
if (workingDirectoryArg(1:1) == pathSep) then ! absolute path given as command line argument
storeWorkingDirectory = workingDirectoryArg
else
error = getcwd(cwd) ! relative path given as command line argument
storeWorkingDirectory = trim(cwd)//pathSep//workingDirectoryArg
endif
if (storeWorkingDirectory(len(trim(storeWorkingDirectory)):len(trim(storeWorkingDirectory))) & ! if path seperator is not given, append it
/= pathSep) storeWorkingDirectory = trim(storeWorkingDirectory)//pathSep
#ifdef __INTEL_COMPILER
inquire(directory = trim(storeWorkingDirectory)//'.', exist=dirExists)
#else
inquire(file = trim(storeWorkingDirectory), exist=dirExists)
#endif
if(.not. dirExists) then ! check if the directory exists
write(6,'(a20,a,a16)') ' working directory "',trim(storeWorkingDirectory),'" does not exist'
call quit(1_pInt)
endif
else ! using path to geometry file as working dir
if (geometryArg(1:1) == pathSep) then ! absolute path given as command line argument
storeWorkingDirectory = geometryArg(1:scan(geometryArg,pathSep,back=.true.))
else
error = getcwd(cwd) ! relative path given as command line argument
storeWorkingDirectory = trim(cwd)//pathSep//&
geometryArg(1:scan(geometryArg,pathSep,back=.true.))
endif
endif
storeWorkingDirectory = rectifyPath(storeWorkingDirectory)
end function storeWorkingDirectory
!--------------------------------------------------------------------------------------------------
!> @brief simply returns the private string workingDir
!--------------------------------------------------------------------------------------------------
character(len=1024) function getSolverWorkingDirectoryName()
implicit none
getSolverWorkingDirectoryName = workingDirectory
end function getSolverWorkingDirectoryName
!--------------------------------------------------------------------------------------------------
!> @brief solver job name (no extension) as combination of geometry and load case name
!--------------------------------------------------------------------------------------------------
character(len=1024) function getSolverJobName()
implicit none
integer :: posExt,posSep
character :: pathSep
character(len=1024) :: tempString
pathSep = getPathSep()
tempString = geometryFile
posExt = scan(tempString,'.',back=.true.)
posSep = scan(tempString,pathSep,back=.true.)
getSolverJobName = tempString(posSep+1:posExt-1)
tempString = loadCaseFile
posExt = scan(tempString,'.',back=.true.)
posSep = scan(tempString,pathSep,back=.true.)
getSolverJobName = trim(getSolverJobName)//'_'//tempString(posSep+1:posExt-1)
end function getSolverJobName
!--------------------------------------------------------------------------------------------------
!> @brief basename of geometry file with extension from command line arguments
!--------------------------------------------------------------------------------------------------
character(len=1024) function getGeometryFile(geometryParameter)
#ifdef __INTEL_COMPILER
use IFPORT
#endif
implicit none
character(len=1024), intent(in) :: &
geometryParameter
character(len=1024) :: &
cwd
integer :: posExt, posSep
character :: pathSep
integer :: error
getGeometryFile = geometryParameter
pathSep = getPathSep()
posExt = scan(getGeometryFile,'.',back=.true.)
posSep = scan(getGeometryFile,pathSep,back=.true.)
if (posExt <= posSep) getGeometryFile = trim(getGeometryFile)//('.geom') ! no extension present
if (scan(getGeometryFile,pathSep) /= 1) then ! relative path given as command line argument
error = getcwd(cwd)
getGeometryFile = rectifyPath(trim(cwd)//pathSep//getGeometryFile)
else
getGeometryFile = rectifyPath(getGeometryFile)
endif
getGeometryFile = makeRelativePath(getSolverWorkingDirectoryName(), getGeometryFile)
end function getGeometryFile
!--------------------------------------------------------------------------------------------------
!> @brief relative path of loadcase from command line arguments
!--------------------------------------------------------------------------------------------------
character(len=1024) function getLoadCaseFile(loadCaseParameter)
#ifdef __INTEL_COMPILER
use IFPORT
#endif
implicit none
character(len=1024), intent(in) :: &
loadCaseParameter
character(len=1024) :: &
cwd
integer :: posExt, posSep, error
character :: pathSep
getLoadCaseFile = loadcaseParameter
pathSep = getPathSep()
posExt = scan(getLoadCaseFile,'.',back=.true.)
posSep = scan(getLoadCaseFile,pathSep,back=.true.)
if (posExt <= posSep) getLoadCaseFile = trim(getLoadCaseFile)//('.load') ! no extension present
if (scan(getLoadCaseFile,pathSep) /= 1) then ! relative path given as command line argument
error = getcwd(cwd)
getLoadCaseFile = rectifyPath(trim(cwd)//pathSep//getLoadCaseFile)
else
getLoadCaseFile = rectifyPath(getLoadCaseFile)
endif
getLoadCaseFile = makeRelativePath(getSolverWorkingDirectoryName(), getLoadCaseFile)
end function getLoadCaseFile
!--------------------------------------------------------------------------------------------------
!> @brief remove ../ and /./ from path
!--------------------------------------------------------------------------------------------------
function rectifyPath(path)
implicit none
character(len=*) :: path
character(len=len_trim(path)) :: rectifyPath
character :: pathSep
integer :: i,j,k,l ! no pInt
pathSep = getPathSep()
!--------------------------------------------------------------------------------------------------
! remove /./ from path
l = len_trim(path)
rectifyPath = path
do i = l,3,-1
if (rectifyPath(i-2:i) == pathSep//'.'//pathSep) &
rectifyPath(i-1:l) = rectifyPath(i+1:l)//' '
enddo
!--------------------------------------------------------------------------------------------------
! remove ../ and corresponding directory from rectifyPath
l = len_trim(rectifyPath)
i = index(rectifyPath(i:l),'..'//pathSep)
j = 0
do while (i > j)
j = scan(rectifyPath(1:i-2),pathSep,back=.true.)
rectifyPath(j+1:l) = rectifyPath(i+3:l)//repeat(' ',2+i-j)
if (rectifyPath(j+1:j+1) == pathSep) then !search for '//' that appear in case of XXX/../../XXX
k = len_trim(rectifyPath)
rectifyPath(j+1:k-1) = rectifyPath(j+2:k)
rectifyPath(k:k) = ' '
endif
i = j+index(rectifyPath(j+1:l),'..'//pathSep)
enddo
if(len_trim(rectifyPath) == 0) rectifyPath = pathSep
end function rectifyPath
!--------------------------------------------------------------------------------------------------
!> @brief relative path from absolute a to absolute b
!--------------------------------------------------------------------------------------------------
character(len=1024) function makeRelativePath(a,b)
implicit none
character (len=*) :: a,b
character :: pathSep
integer :: i,posLastCommonSlash,remainingSlashes !no pInt
pathSep = getPathSep()
posLastCommonSlash = 0
remainingSlashes = 0
do i = 1, min(1024,len_trim(a),len_trim(b))
if (a(i:i) /= b(i:i)) exit
if (a(i:i) == pathSep) posLastCommonSlash = i
enddo
do i = posLastCommonSlash+1,len_trim(a)
if (a(i:i) == pathSep) remainingSlashes = remainingSlashes + 1
enddo
makeRelativePath = repeat('..'//pathSep,remainingSlashes)//b(posLastCommonSlash+1:len_trim(b))
end function makeRelativePath
!--------------------------------------------------------------------------------------------------
!> @brief counting / and \ in $PATH System variable the character occuring more often is assumed
! to be the path separator
!--------------------------------------------------------------------------------------------------
character function getPathSep()
implicit none
character(len=2048) :: &
path
integer(pInt) :: &
backslash = 0_pInt, &
slash = 0_pInt
integer :: i
call get_environment_variable('PATH',path)
do i=1, len(trim(path))
if (path(i:i)=='/') slash = slash + 1_pInt
if (path(i:i)=='\') backslash = backslash + 1_pInt
enddo
if (backslash>slash) then
getPathSep = '\'
else
getPathSep = '/'
endif
end function getPathSep
!--------------------------------------------------------------------------------------------------
!> @brief taken from IO, check IO_stringValue for documentation
!--------------------------------------------------------------------------------------------------
pure function IIO_stringValue(string,chunkPos,myChunk)
implicit none
integer(pInt), dimension(:), intent(in) :: chunkPos !< positions of start and end of each tag/chunk in given string
integer(pInt), intent(in) :: myChunk !< position number of desired chunk
character(len=1+chunkPos(myChunk*2+1)-chunkPos(myChunk*2)) :: IIO_stringValue
character(len=*), intent(in) :: string !< raw input with known start and end of each chunk
valuePresent: if (myChunk > chunkPos(1) .or. myChunk < 1_pInt) then
IIO_stringValue = ''
else valuePresent
IIO_stringValue = string(chunkPos(myChunk*2):chunkPos(myChunk*2+1))
endif valuePresent
end function IIO_stringValue
!--------------------------------------------------------------------------------------------------
!> @brief taken from IO, check IO_intValue for documentation
!--------------------------------------------------------------------------------------------------
integer(pInt) pure function IIO_intValue(string,chunkPos,myChunk)
implicit none
character(len=*), intent(in) :: string !< raw input with known start and end of each chunk
integer(pInt), intent(in) :: myChunk !< position number of desired sub string
integer(pInt), dimension(:), intent(in) :: chunkPos !< positions of start and end of each tag/chunk in given string
valuePresent: if (myChunk > chunkPos(1) .or. myChunk < 1_pInt) then
IIO_intValue = 0_pInt
else valuePresent
read(UNIT=string(chunkPos(myChunk*2):chunkPos(myChunk*2+1)),ERR=100,FMT=*) IIO_intValue
endif valuePresent
return
100 IIO_intValue = huge(1_pInt)
end function IIO_intValue
!--------------------------------------------------------------------------------------------------
!> @brief taken from IO, check IO_lc for documentation
!--------------------------------------------------------------------------------------------------
pure function IIO_lc(string)
implicit none
character(len=*), intent(in) :: string !< string to convert
character(len=len(string)) :: IIO_lc
character(26), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz'
character(26), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
integer :: i,n ! no pInt (len returns default integer)
IIO_lc = string
do i=1,len(string)
n = index(UPPER,IIO_lc(i:i))
if (n/=0) IIO_lc(i:i) = LOWER(n:n)
enddo
end function IIO_lc
!--------------------------------------------------------------------------------------------------
!> @brief taken from IO, check IO_stringPos for documentation
!--------------------------------------------------------------------------------------------------
pure function IIO_stringPos(string)
implicit none
integer(pInt), dimension(:), allocatable :: IIO_stringPos
character(len=*), intent(in) :: string !< string in which chunks are searched for
character(len=*), parameter :: SEP=achar(44)//achar(32)//achar(9)//achar(10)//achar(13) ! comma and whitespaces
integer :: left, right ! no pInt (verify and scan return default integer)
allocate(IIO_stringPos(1), source=0_pInt)
right = 0
do while (verify(string(right+1:),SEP)>0)
left = right + verify(string(right+1:),SEP)
right = left + scan(string(left:),SEP) - 2
if ( string(left:left) == '#' ) exit
IIO_stringPos = [IIO_stringPos,int(left, pInt), int(right, pInt)]
IIO_stringPos(1) = IIO_stringPos(1)+1_pInt
enddo
end function IIO_stringPos
end module

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!--------------------------------------------------------------------------------------------------
! $Id$
!--------------------------------------------------------------------------------------------------
!> @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 AL scheme solver
!--------------------------------------------------------------------------------------------------
module spectral_mech_AL
use prec, only: &
pInt, &
pReal
use math, only: &
math_I3
use spectral_utilities, only: &
tSolutionState, &
tSolutionParams
implicit none
private
#include <petsc/finclude/petsc.h90>
character (len=*), parameter, public :: &
DAMASK_spectral_solverAL_label = 'al'
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams), private :: params
real(pReal), private, dimension(3,3) :: mask_stress = 0.0_pReal
!--------------------------------------------------------------------------------------------------
! 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_lambda_lastInc, & !< field of previous incompatible deformation gradient
Fdot, & !< field of assumed rate of compatible deformation gradient
F_lambdaDot !< field of assumed rate of incopatible deformation gradient
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
real(pReal), private, dimension(3,3) :: &
F_aimDot, & !< 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
P_avLastEval = 0.0_pReal !< average 1st Piola--Kirchhoff stress last call of CPFEM_general
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
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
logical, private :: ForwardData
integer(pInt), private :: &
totalIter = 0_pInt !< total iteration in current increment
public :: &
AL_init, &
AL_solution, &
AL_forward, &
AL_destroy
external :: &
VecDestroy, &
DMDestroy, &
DMDACreate3D, &
DMCreateGlobalVector, &
DMDASNESSetFunctionLocal, &
PETScFinalize, &
SNESDestroy, &
SNESGetNumberFunctionEvals, &
SNESGetIterationNumber, &
SNESSolve, &
SNESSetDM, &
SNESGetConvergedReason, &
SNESSetConvergenceTest, &
SNESSetFromOptions, &
SNESCreate, &
MPI_Abort, &
MPI_Bcast, &
MPI_Allreduce
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields and fills them with data, potentially from restart info
!> @todo use sourced allocation, e.g. allocate(Fdot,source = F_lastInc)
!--------------------------------------------------------------------------------------------------
subroutine AL_init
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
use IO, only: &
IO_intOut, &
IO_read_realFile, &
IO_timeStamp
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRestart
use FEsolving, only: &
restartInc
use numerics, only: &
worldrank, &
worldsize
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
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
PetscObject :: dummy
PetscScalar, pointer, dimension(:,:,:,:) :: xx_psc, F, F_lambda
integer(pInt), dimension(:), allocatable :: localK
integer(pInt) :: proc
character(len=1024) :: rankStr
if (worldrank == 0_pInt) then
write(6,'(/,a)') ' <<<+- DAMASK_spectral_solverAL init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif
!--------------------------------------------------------------------------------------------------
! 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_lambda_lastInc(3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate (F_lambdaDot (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
!--------------------------------------------------------------------------------------------------
! PETSc Init
call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
allocate(localK(worldsize), source = 0); localK(worldrank+1) = grid3
do proc = 1, worldsize
call MPI_Bcast(localK(proc),1,MPI_INTEGER,proc-1,PETSC_COMM_WORLD,ierr)
enddo
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)
call DMCreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)
call DMDASNESSetFunctionLocal(da,INSERT_VALUES,AL_formResidual,dummy,ierr)
CHKERRQ(ierr)
call SNESSetConvergenceTest(snes,AL_converged,dummy,PETSC_NULL_FUNCTION,ierr)
CHKERRQ(ierr)
call SNESSetFromOptions(snes,ierr); CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! init fields
call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! places pointer xx_psc on PETSc data
F => xx_psc(0:8,:,:,:)
F_lambda => xx_psc(9:17,:,:,:)
restart: if (restartInc > 1_pInt) then
if (iand(debug_level(debug_spectral),debug_spectralRestart)/= 0 .and. worldrank == 0_pInt) &
write(6,'(/,a,'//IO_intOut(restartInc-1_pInt)//',a)') &
'reading values of increment ', restartInc - 1_pInt, ' from file'
flush(6)
write(rankStr,'(a1,i0)')'_',worldrank
call IO_read_realFile(777,'F'//trim(rankStr), trim(getSolverJobName()),size(F))
read (777,rec=1) F
close (777)
call IO_read_realFile(777,'F_lastInc'//trim(rankStr), trim(getSolverJobName()),size(F_lastInc))
read (777,rec=1) F_lastInc
close (777)
call IO_read_realFile(777,'F_lambda'//trim(rankStr),trim(getSolverJobName()),size(F_lambda))
read (777,rec=1) F_lambda
close (777)
call IO_read_realFile(777,'F_lambda_lastInc'//trim(rankStr),&
trim(getSolverJobName()),size(F_lambda_lastInc))
read (777,rec=1) F_lambda_lastInc
close (777)
call IO_read_realFile(777,'F_aim', trim(getSolverJobName()),size(F_aim))
read (777,rec=1) F_aim
close (777)
call IO_read_realFile(777,'F_aim_lastInc', trim(getSolverJobName()),size(F_aim_lastInc))
read (777,rec=1) F_aim_lastInc
close (777)
call IO_read_realFile(777,'F_aimDot',trim(getSolverJobName()),size(f_aimDot))
read (777,rec=1) f_aimDot
close (777)
elseif (restartInc == 1_pInt) 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_lambda = F
F_lambda_lastInc = F_lastInc
endif restart
call Utilities_updateIPcoords(reshape(F,shape(F_lastInc)))
call Utilities_constitutiveResponse(F_lastInc, reshape(F,shape(F_lastInc)), &
0.0_pReal,P,C_volAvg,C_minMaxAvg,temp33_Real,.false.,math_I3)
nullify(F)
nullify(F_lambda)
call DMDAVecRestoreArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! write data back to PETSc
readRestart: if (restartInc > 1_pInt) then
if (iand(debug_level(debug_spectral),debug_spectralRestart)/= 0 .and. worldrank == 0_pInt) &
write(6,'(/,a,'//IO_intOut(restartInc-1_pInt)//',a)') &
'reading more values of increment', restartInc - 1_pInt, 'from file'
flush(6)
call IO_read_realFile(777,'C_volAvg',trim(getSolverJobName()),size(C_volAvg))
read (777,rec=1) C_volAvg
close (777)
call IO_read_realFile(777,'C_volAvgLastInc',trim(getSolverJobName()),size(C_volAvgLastInc))
read (777,rec=1) C_volAvgLastInc
close (777)
call IO_read_realFile(777,'C_ref',trim(getSolverJobName()),size(C_minMaxAvg))
read (777,rec=1) C_minMaxAvg
close (777)
endif readRestart
call Utilities_updateGamma(C_minMaxAvg,.True.)
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
end subroutine AL_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the AL scheme with internal iterations
!--------------------------------------------------------------------------------------------------
type(tSolutionState) function &
AL_solution(incInfoIn,guess,timeinc,timeinc_old,loadCaseTime,P_BC,F_BC,rotation_BC)
use IO, only: &
IO_error
use numerics, only: &
update_gamma
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
real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution
timeinc_old, & !< increment in time of last increment
loadCaseTime !< remaining time of current load case
logical, intent(in) :: &
guess
type(tBoundaryCondition), intent(in) :: &
P_BC, &
F_BC
character(len=*), intent(in) :: &
incInfoIn
real(pReal), dimension(3,3), intent(in) :: rotation_BC
!--------------------------------------------------------------------------------------------------
! PETSc Data
PetscErrorCode :: ierr
SNESConvergedReason :: reason
incInfo = incInfoIn
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = Utilities_maskedCompliance(rotation_BC,P_BC%maskLogical,C_volAvg)
if (update_gamma) then
call Utilities_updateGamma(C_minMaxAvg,restartWrite)
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
endif
!--------------------------------------------------------------------------------------------------
! set module wide availabe data
mask_stress = P_BC%maskFloat
params%P_BC = P_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!--------------------------------------------------------------------------------------------------
! solve BVP
call SNESSolve(snes,PETSC_NULL_OBJECT,solution_vec,ierr)
CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! check convergence
call SNESGetConvergedReason(snes,reason,ierr)
CHKERRQ(ierr)
AL_solution%termIll = terminallyIll
terminallyIll = .false.
if (reason == -4) call IO_error(893_pInt)
if (reason < 1) AL_solution%converged = .false.
AL_solution%iterationsNeeded = totalIter
end function AL_solution
!--------------------------------------------------------------------------------------------------
!> @brief forms the AL residual vector
!--------------------------------------------------------------------------------------------------
subroutine AL_formResidual(in,x_scal,f_scal,dummy,ierr)
use numerics, only: &
itmax, &
itmin, &
polarAlpha, &
polarBeta, &
worldrank
use mesh, only: &
grid3, &
grid
use IO, only: &
IO_intOut
use math, only: &
math_rotate_backward33, &
math_transpose33, &
math_mul3333xx33, &
math_invSym3333, &
math_mul33x33
use spectral_utilities, only: &
wgt, &
tensorField_real, &
utilities_FFTtensorForward, &
utilities_fourierGammaConvolution, &
utilities_FFTtensorBackward, &
Utilities_constitutiveResponse, &
Utilities_divergenceRMS, &
Utilities_curlRMS
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRotation
use homogenization, only: &
materialpoint_dPdF
use FEsolving, only: &
terminallyIll
implicit none
!--------------------------------------------------------------------------------------------------
! strange syntax in the next line because otherwise macros expand beyond 132 character limit
DMDALocalInfo, dimension(&
DMDA_LOCAL_INFO_SIZE) :: &
in
PetscScalar, target, dimension(3,3,2, &
XG_RANGE,YG_RANGE,ZG_RANGE) :: &
x_scal
PetscScalar, target, dimension(3,3,2, &
X_RANGE,Y_RANGE,Z_RANGE) :: &
f_scal
PetscScalar, pointer, dimension(:,:,:,:,:) :: &
F, &
F_lambda, &
residual_F, &
residual_F_lambda
PetscInt :: &
PETScIter, &
nfuncs
PetscObject :: dummy
PetscErrorCode :: ierr
integer(pInt) :: &
i, j, k, e
F => x_scal(1:3,1:3,1,&
XG_RANGE,YG_RANGE,ZG_RANGE)
F_lambda => x_scal(1:3,1:3,2,&
XG_RANGE,YG_RANGE,ZG_RANGE)
residual_F => f_scal(1:3,1:3,1,&
X_RANGE,Y_RANGE,Z_RANGE)
residual_F_lambda => f_scal(1:3,1:3,2,&
X_RANGE,Y_RANGE,Z_RANGE)
call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
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)
if(nfuncs== 0 .and. PETScIter == 0) totalIter = -1_pInt ! new increment
newIteration: if(totalIter <= PETScIter) then
!--------------------------------------------------------------------------------------------------
! report begin of new iteration
totalIter = totalIter + 1_pInt
if (worldrank == 0_pInt) then
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) =', &
math_transpose33(math_rotate_backward33(F_aim,params%rotation_BC))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') ' deformation gradient aim =', &
math_transpose33(F_aim)
flush(6)
endif
endif newIteration
!--------------------------------------------------------------------------------------------------
!
tensorField_real = 0.0_pReal
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt, 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*math_mul33x33(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_lambda(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_lambda = polarBeta*F - tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3)
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
P_avLastEval = P_av
call Utilities_constitutiveResponse(F_lastInc,F - residual_F_lambda/polarBeta,params%timeinc, &
residual_F,C_volAvg,C_minMaxAvg,P_av,ForwardData,params%rotation_BC)
call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
ForwardData = .False.
!--------------------------------------------------------------------------------------------------
! calculate divergence
tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residual_F
call utilities_FFTtensorForward()
err_div = Utilities_divergenceRMS()
call utilities_FFTtensorBackward()
!--------------------------------------------------------------------------------------------------
! constructing residual
e = 0_pInt
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt, grid(1)
e = e + 1_pInt
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) - &
math_mul33x33(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_lambda(1:3,1:3,i,j,k) - math_I3))) &
+ residual_F_lambda(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()
call utilities_FFTtensorBackward()
end subroutine AL_formResidual
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
subroutine AL_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_tolAbs, &
err_stress_tolRel, &
worldrank
use math, only: &
math_mul3333xx33
use FEsolving, only: &
terminallyIll
implicit none
SNES :: snes_local
PetscInt :: PETScIter
PetscReal :: &
xnorm, &
snorm, &
fnorm
SNESConvergedReason :: reason
PetscObject :: dummy
PetscErrorCode ::ierr
real(pReal) :: &
curlTol, &
divTol, &
BC_tol
!--------------------------------------------------------------------------------------------------
! stress BC handling
F_aim = F_aim - math_mul3333xx33(S, ((P_av - params%P_BC))) ! S = 0.0 for no bc
err_BC = maxval(abs((-mask_stress+1.0_pReal)*math_mul3333xx33(C_scale,F_aim-F_av) + &
mask_stress *(P_av - params%P_BC))) ! mask = 0.0 for no bc
!--------------------------------------------------------------------------------------------------
! error calculation
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)
BC_tol = max(maxval(abs(P_av)) *err_stress_tolrel,err_stress_tolabs)
converged: if ((totalIter >= itmin .and. &
all([ err_div/divTol, &
err_curl/curlTol, &
err_BC/BC_tol ] < 1.0_pReal)) &
.or. terminallyIll) then
reason = 1
elseif (totalIter >= itmax) then converged
reason = -1
else converged
reason = 0
endif converged
!--------------------------------------------------------------------------------------------------
! report
if (worldrank == 0_pInt) then
write(6,'(1/,a)') ' ... reporting .............................................................'
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 divergence = ', &
err_div/divTol, ' (',err_div, ' / m, tol =',divTol,')'
write(6,' (a,f12.2,a,es8.2,a,es9.2,a)') ' error BC = ', &
err_BC/BC_tol, ' (',err_BC, ' Pa, tol =',BC_tol,')'
write(6,'(/,a)') ' ==========================================================================='
flush(6)
endif
end subroutine AL_converged
!--------------------------------------------------------------------------------------------------
!> @brief forwarding routine
!--------------------------------------------------------------------------------------------------
subroutine AL_forward(guess,timeinc,timeinc_old,loadCaseTime,F_BC,P_BC,rotation_BC)
use math, only: &
math_mul33x33, &
math_mul3333xx33, &
math_transpose33, &
math_rotate_backward33
use numerics, only: &
worldrank
use mesh, only: &
grid3, &
grid
use spectral_utilities, only: &
Utilities_calculateRate, &
Utilities_forwardField, &
Utilities_updateIPcoords, &
tBoundaryCondition, &
cutBack
use IO, only: &
IO_write_JobRealFile
use FEsolving, only: &
restartWrite
implicit none
real(pReal), intent(in) :: &
timeinc_old, &
timeinc, &
loadCaseTime !< remaining time of current load case
type(tBoundaryCondition), intent(in) :: &
P_BC, &
F_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
logical, intent(in) :: &
guess
PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: xx_psc, F, F_lambda
integer(pInt) :: i, j, k
real(pReal), dimension(3,3) :: F_lambda33
character(len=1024) :: rankStr
!--------------------------------------------------------------------------------------------------
! update coordinates and rate and forward last inc
call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr)
F => xx_psc(0:8,:,:,:)
F_lambda => xx_psc(9:17,:,:,:)
if (restartWrite) then
if (worldrank == 0_pInt) then
write(6,'(/,a)') ' writing converged results for restart'
flush(6)
endif
write(rankStr,'(a1,i0)')'_',worldrank
call IO_write_jobRealFile(777,'F'//trim(rankStr),size(F)) ! writing deformation gradient field to file
write (777,rec=1) F
close (777)
call IO_write_jobRealFile(777,'F_lastInc'//trim(rankStr),size(F_lastInc)) ! writing F_lastInc field to file
write (777,rec=1) F_lastInc
close (777)
call IO_write_jobRealFile(777,'F_lambda'//trim(rankStr),size(F_lambda)) ! writing deformation gradient field to file
write (777,rec=1) F_lambda
close (777)
call IO_write_jobRealFile(777,'F_lambda_lastInc'//trim(rankStr),size(F_lambda_lastInc)) ! writing F_lastInc field to file
write (777,rec=1) F_lambda_lastInc
close (777)
if (worldrank == 0_pInt) then
call IO_write_jobRealFile(777,'F_aim',size(F_aim))
write (777,rec=1) F_aim
close(777)
call IO_write_jobRealFile(777,'F_aim_lastInc',size(F_aim_lastInc))
write (777,rec=1) F_aim_lastInc
close(777)
call IO_write_jobRealFile(777,'F_aimDot',size(F_aimDot))
write (777,rec=1) F_aimDot
close(777)
call IO_write_jobRealFile(777,'C_volAvg',size(C_volAvg))
write (777,rec=1) C_volAvg
close(777)
call IO_write_jobRealFile(777,'C_volAvgLastInc',size(C_volAvgLastInc))
write (777,rec=1) C_volAvgLastInc
close(777)
endif
endif
call utilities_updateIPcoords(F)
if (cutBack) then
F_aim = F_aim_lastInc
F_lambda = reshape(F_lambda_lastInc,[9,grid(1),grid(2),grid3])
F = reshape(F_lastInc, [9,grid(1),grid(2),grid3])
C_volAvg = C_volAvgLastInc
else
ForwardData = .True.
C_volAvgLastInc = C_volAvg
!--------------------------------------------------------------------------------------------------
! calculate rate for aim
if (F_BC%myType=='l') then ! calculate f_aimDot from given L and current F
f_aimDot = F_BC%maskFloat * math_mul33x33(F_BC%values, F_aim)
elseif(F_BC%myType=='fdot') then ! f_aimDot is prescribed
f_aimDot = F_BC%maskFloat * F_BC%values
elseif(F_BC%myType=='f') then ! aim at end of load case is prescribed
f_aimDot = F_BC%maskFloat * (F_BC%values -F_aim)/loadCaseTime
endif
if (guess) f_aimDot = f_aimDot + P_BC%maskFloat * (F_aim - F_aim_lastInc)/timeinc_old
F_aim_lastInc = F_aim
!--------------------------------------------------------------------------------------------------
! update coordinates and rate and forward last inc
call utilities_updateIPcoords(F)
Fdot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,rotation_BC), &
timeinc_old,guess,F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]))
F_lambdaDot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,rotation_BC), &
timeinc_old,guess,F_lambda_lastInc,reshape(F_lambda,[3,3,grid(1),grid(2),grid3]))
F_lastInc = reshape(F, [3,3,grid(1),grid(2),grid3])
F_lambda_lastInc = reshape(F_lambda,[3,3,grid(1),grid(2),grid3])
endif
F_aim = F_aim + f_aimDot * timeinc
!--------------------------------------------------------------------------------------------------
! update local deformation gradient
F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot, & ! ensure that it matches rotated F_aim
math_rotate_backward33(F_aim,rotation_BC)), &
[9,grid(1),grid(2),grid3])
F_lambda = reshape(Utilities_forwardField(timeinc,F_lambda_lastInc,F_lambdadot), &
[9,grid(1),grid(2),grid3]) ! does not have any average value as boundary condition
if (.not. guess) then ! large strain forwarding
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt, grid(1)
F_lambda33 = reshape(F_lambda(1:9,i,j,k),[3,3])
F_lambda33 = math_mul3333xx33(S_scale,math_mul33x33(F_lambda33, &
math_mul3333xx33(C_scale,&
math_mul33x33(math_transpose33(F_lambda33),&
F_lambda33) -math_I3))*0.5_pReal)&
+ math_I3
F_lambda(1:9,i,j,k) = reshape(F_lambda33,[9])
enddo; enddo; enddo
endif
call DMDAVecRestoreArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr)
end subroutine AL_forward
!--------------------------------------------------------------------------------------------------
!> @brief destroy routine
!--------------------------------------------------------------------------------------------------
subroutine AL_destroy()
use spectral_utilities, only: &
Utilities_destroy
implicit none
PetscErrorCode :: ierr
call VecDestroy(solution_vec,ierr); CHKERRQ(ierr)
call SNESDestroy(snes,ierr); CHKERRQ(ierr)
call DMDestroy(da,ierr); CHKERRQ(ierr)
end subroutine AL_destroy
end module spectral_mech_AL

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!--------------------------------------------------------------------------------------------------
! $Id$
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Basic scheme PETSc solver
!--------------------------------------------------------------------------------------------------
module spectral_mech_basic
use prec, only: &
pInt, &
pReal
use math, only: &
math_I3
use spectral_utilities, only: &
tSolutionState, &
tSolutionParams
implicit none
private
#include <petsc/finclude/petsc.h90>
character (len=*), parameter, public :: &
DAMASK_spectral_SolverBasicPETSC_label = 'basicpetsc'
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams), private :: params
!--------------------------------------------------------------------------------------------------
! PETSc data
DM, private :: da
SNES, private :: snes
Vec, private :: solution_vec
!--------------------------------------------------------------------------------------------------
! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: F_lastInc, Fdot
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
real(pReal), private, dimension(3,3) :: &
F_aim = math_I3, &
F_aim_lastIter = math_I3, &
F_aim_lastInc = math_I3, &
P_av = 0.0_pReal, &
F_aimDot=0.0_pReal
character(len=1024), private :: incInfo
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
S = 0.0_pReal !< current compliance (filled up with zeros)
real(pReal), private :: err_stress, err_div
logical, private :: ForwardData
integer(pInt), private :: &
totalIter = 0_pInt !< total iteration in current increment
real(pReal), private, dimension(3,3) :: mask_stress = 0.0_pReal
public :: &
basicPETSc_init, &
basicPETSc_solution, &
BasicPETSc_forward, &
basicPETSc_destroy
external :: &
VecDestroy, &
DMDestroy, &
DMDACreate3D, &
DMCreateGlobalVector, &
DMDASNESSetFunctionLocal, &
PETScFinalize, &
SNESDestroy, &
SNESGetNumberFunctionEvals, &
SNESGetIterationNumber, &
SNESSolve, &
SNESSetDM, &
SNESGetConvergedReason, &
SNESSetConvergenceTest, &
SNESSetFromOptions, &
SNESCreate, &
MPI_Abort, &
MPI_Bcast, &
MPI_Allreduce
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
subroutine basicPETSc_init
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
use IO, only: &
IO_intOut, &
IO_read_realFile, &
IO_timeStamp
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRestart
use FEsolving, only: &
restartInc
use numerics, only: &
worldrank, &
worldsize
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
PetscScalar, dimension(:,:,:,:), pointer :: F
PetscErrorCode :: ierr
PetscObject :: dummy
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
integer(pInt), dimension(:), allocatable :: localK
integer(pInt) :: proc
character(len=1024) :: rankStr
mainProcess: if (worldrank == 0_pInt) then
write(6,'(/,a)') ' <<<+- DAMASK_spectral_solverBasicPETSc init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif mainProcess
!--------------------------------------------------------------------------------------------------
! 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)
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
allocate(localK(worldsize), source = 0); localK(worldrank+1) = grid3
do proc = 1, worldsize
call MPI_Bcast(localK(proc),1,MPI_INTEGER,proc-1,PETSC_COMM_WORLD,ierr)
enddo
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, &
9, 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)
call DMCreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 9, i.e. every def grad tensor)
call DMDASNESSetFunctionLocal(da,INSERT_VALUES,BasicPETSC_formResidual,dummy,ierr) ! residual vector of same shape as solution vector
CHKERRQ(ierr)
call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) ! connect snes to da
call SNESSetConvergenceTest(snes,BasicPETSC_converged,dummy,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,F,ierr); CHKERRQ(ierr) ! get the data out of PETSc to work with
restart: if (restartInc > 1_pInt) then
if (iand(debug_level(debug_spectral),debug_spectralRestart)/= 0 .and. worldrank == 0_pInt) &
write(6,'(/,a,'//IO_intOut(restartInc-1_pInt)//',a)') &
'reading values of increment ', restartInc - 1_pInt, ' from file'
flush(6)
write(rankStr,'(a1,i0)')'_',worldrank
call IO_read_realFile(777,'F'//trim(rankStr),trim(getSolverJobName()),size(F))
read (777,rec=1) F
close (777)
call IO_read_realFile(777,'F_lastInc'//trim(rankStr),trim(getSolverJobName()),size(F_lastInc))
read (777,rec=1) F_lastInc
close (777)
call IO_read_realFile(777,'F_aimDot',trim(getSolverJobName()),size(f_aimDot))
read (777,rec=1) f_aimDot
close (777)
F_aim = reshape(sum(sum(sum(F,dim=4),dim=3),dim=2) * wgt, [3,3]) ! average of F
F_aim_lastInc = sum(sum(sum(F_lastInc,dim=5),dim=4),dim=3) * wgt ! average of F_lastInc
elseif (restartInc == 1_pInt) 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])
endif restart
call Utilities_updateIPcoords(reshape(F,shape(F_lastInc)))
call Utilities_constitutiveResponse(F_lastInc, reshape(F,shape(F_lastInc)), &
0.0_pReal, &
P, &
C_volAvg,C_minMaxAvg, & ! global average of stiffness and (min+max)/2
temp33_Real, &
.false., &
math_I3)
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! write data back to PETSc
restartRead: if (restartInc > 1_pInt) then
if (iand(debug_level(debug_spectral),debug_spectralRestart)/= 0 .and. worldrank == 0_pInt) &
write(6,'(/,a,'//IO_intOut(restartInc-1_pInt)//',a)') &
'reading more values of increment', restartInc - 1_pInt, 'from file'
flush(6)
call IO_read_realFile(777,'C_volAvg',trim(getSolverJobName()),size(C_volAvg))
read (777,rec=1) C_volAvg
close (777)
call IO_read_realFile(777,'C_volAvgLastInc',trim(getSolverJobName()),size(C_volAvgLastInc))
read (777,rec=1) C_volAvgLastInc
close (777)
call IO_read_realFile(777,'C_ref',trim(getSolverJobName()),size(C_minMaxAvg))
read (777,rec=1) C_minMaxAvg
close (777)
endif restartRead
call Utilities_updateGamma(C_minmaxAvg,.True.)
end subroutine basicPETSc_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the Basic PETSC scheme with internal iterations
!--------------------------------------------------------------------------------------------------
type(tSolutionState) function &
basicPETSc_solution(incInfoIn,guess,timeinc,timeinc_old,loadCaseTime,P_BC,F_BC,rotation_BC)
use IO, only: &
IO_error
use numerics, only: &
update_gamma
use spectral_utilities, only: &
tBoundaryCondition, &
Utilities_maskedCompliance, &
Utilities_updateGamma
use FEsolving, only: &
restartWrite, &
terminallyIll
implicit none
!--------------------------------------------------------------------------------------------------
! input data for solution
real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution
timeinc_old, & !< increment in time of last increment
loadCaseTime !< remaining time of current load case
type(tBoundaryCondition), intent(in) :: &
P_BC, &
F_BC
character(len=*), intent(in) :: &
incInfoIn
real(pReal), dimension(3,3), intent(in) :: rotation_BC
logical, intent(in) :: &
guess
!--------------------------------------------------------------------------------------------------
! PETSc Data
PetscErrorCode :: ierr
SNESConvergedReason :: reason
incInfo = incInfoIn
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = Utilities_maskedCompliance(rotation_BC,P_BC%maskLogical,C_volAvg)
if (update_gamma) call Utilities_updateGamma(C_minmaxAvg,restartWrite)
!--------------------------------------------------------------------------------------------------
! set module wide availabe data
mask_stress = P_BC%maskFloat
params%P_BC = P_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!--------------------------------------------------------------------------------------------------
! solve BVP
call SNESSolve(snes,PETSC_NULL_OBJECT,solution_vec,ierr)
CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! check convergence
call SNESGetConvergedReason(snes,reason,ierr)
CHKERRQ(ierr)
basicPETSc_solution%termIll = terminallyIll
terminallyIll = .false.
BasicPETSc_solution%converged =.true.
if (reason == -4) call IO_error(893_pInt)
if (reason < 1) basicPETSC_solution%converged = .false.
basicPETSC_solution%iterationsNeeded = totalIter
end function BasicPETSc_solution
!--------------------------------------------------------------------------------------------------
!> @brief forms the AL residual vector
!--------------------------------------------------------------------------------------------------
subroutine BasicPETSC_formResidual(in,x_scal,f_scal,dummy,ierr)
use numerics, only: &
itmax, &
itmin
use numerics, only: &
worldrank
use mesh, only: &
grid, &
grid3
use math, only: &
math_rotate_backward33, &
math_transpose33, &
math_mul3333xx33
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRotation
use spectral_utilities, only: &
tensorField_real, &
utilities_FFTtensorForward, &
utilities_FFTtensorBackward, &
utilities_fourierGammaConvolution, &
Utilities_constitutiveResponse, &
Utilities_divergenceRMS
use IO, only: &
IO_intOut
use FEsolving, only: &
terminallyIll
implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
in
PetscScalar, dimension(3,3, &
XG_RANGE,YG_RANGE,ZG_RANGE) :: &
x_scal
PetscScalar, dimension(3,3, &
X_RANGE,Y_RANGE,Z_RANGE) :: &
f_scal
PetscInt :: &
PETScIter, &
nfuncs
PetscObject :: dummy
PetscErrorCode :: ierr
call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
if(nfuncs== 0 .and. PETScIter == 0) totalIter = -1_pInt ! new increment
newIteration: if (totalIter <= PETScIter) then
!--------------------------------------------------------------------------------------------------
! report begin of new iteration
totalIter = totalIter + 1_pInt
if (worldrank == 0_pInt) then
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) =', &
math_transpose33(math_rotate_backward33(F_aim,params%rotation_BC))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') ' deformation gradient aim =', &
math_transpose33(F_aim)
flush(6)
endif
endif newIteration
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
call Utilities_constitutiveResponse(F_lastInc,x_scal,params%timeinc, &
f_scal,C_volAvg,C_minmaxAvg,P_av,ForwardData,params%rotation_BC)
call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
ForwardData = .false.
!--------------------------------------------------------------------------------------------------
! stress BC handling
F_aim_lastIter = F_aim
F_aim = F_aim - math_mul3333xx33(S, ((P_av - params%P_BC))) ! S = 0.0 for no bc
err_stress = maxval(abs(mask_stress * (P_av - params%P_BC))) ! mask = 0.0 for no bc
!--------------------------------------------------------------------------------------------------
! updated deformation gradient using fix point algorithm of basic scheme
tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = f_scal
call utilities_FFTtensorForward()
err_div = Utilities_divergenceRMS()
call utilities_fourierGammaConvolution(math_rotate_backward33(F_aim_lastIter-F_aim,params%rotation_BC))
call utilities_FFTtensorBackward()
!--------------------------------------------------------------------------------------------------
! constructing residual
f_scal = tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3)
end subroutine BasicPETSc_formResidual
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
subroutine BasicPETSc_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr)
use numerics, only: &
itmax, &
itmin, &
err_div_tolRel, &
err_div_tolAbs, &
err_stress_tolRel, &
err_stress_tolAbs, &
worldrank
use FEsolving, only: &
terminallyIll
implicit none
SNES :: snes_local
PetscInt :: PETScIter
PetscReal :: &
xnorm, &
snorm, &
fnorm
SNESConvergedReason :: reason
PetscObject :: dummy
PetscErrorCode :: ierr
real(pReal) :: &
divTol, &
stressTol
divTol = max(maxval(abs(P_av))*err_div_tolRel,err_div_tolAbs)
stressTol = max(maxval(abs(P_av))*err_stress_tolrel,err_stress_tolabs)
converged: if ((totalIter >= itmin .and. &
all([ err_div/divTol, &
err_stress/stressTol ] < 1.0_pReal)) &
.or. terminallyIll) then
reason = 1
elseif (totalIter >= itmax) then converged
reason = -1
else converged
reason = 0
endif converged
!--------------------------------------------------------------------------------------------------
! report
if (worldrank == 0_pInt) then
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_stress/stressTol, ' (',err_stress, ' Pa, tol =',stressTol,')'
write(6,'(/,a)') ' ==========================================================================='
flush(6)
endif
end subroutine BasicPETSc_converged
!--------------------------------------------------------------------------------------------------
!> @brief forwarding routine
!--------------------------------------------------------------------------------------------------
subroutine BasicPETSc_forward(guess,timeinc,timeinc_old,loadCaseTime,F_BC,P_BC,rotation_BC)
use math, only: &
math_mul33x33 ,&
math_rotate_backward33
use mesh, only: &
grid, &
grid3
use spectral_utilities, only: &
Utilities_calculateRate, &
Utilities_forwardField, &
utilities_updateIPcoords, &
tBoundaryCondition, &
cutBack
use IO, only: &
IO_write_JobRealFile
use FEsolving, only: &
restartWrite
use numerics, only: &
worldrank
implicit none
real(pReal), intent(in) :: &
timeinc_old, &
timeinc, &
loadCaseTime !< remaining time of current load case
type(tBoundaryCondition), intent(in) :: &
P_BC, &
F_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
logical, intent(in) :: &
guess
PetscScalar, pointer :: F(:,:,:,:)
PetscErrorCode :: ierr
character(len=1024) :: rankStr
call DMDAVecGetArrayF90(da,solution_vec,F,ierr)
!--------------------------------------------------------------------------------------------------
! restart information for spectral solver
if (restartWrite) then
if (worldrank == 0_pInt) then
write(6,'(/,a)') ' writing converged results for restart'
flush(6)
endif
write(rankStr,'(a1,i0)')'_',worldrank
call IO_write_jobRealFile(777,'F'//trim(rankStr),size(F)) ! writing deformation gradient field to file
write (777,rec=1) F
close (777)
call IO_write_jobRealFile(777,'F_lastInc'//trim(rankStr),size(F_lastInc)) ! writing F_lastInc field to file
write (777,rec=1) F_lastInc
close (777)
if (worldrank == 0_pInt) then
call IO_write_jobRealFile(777,'F_aimDot',size(F_aimDot))
write (777,rec=1) F_aimDot
close(777)
call IO_write_jobRealFile(777,'C_volAvg',size(C_volAvg))
write (777,rec=1) C_volAvg
close(777)
call IO_write_jobRealFile(777,'C_volAvgLastInc',size(C_volAvgLastInc))
write (777,rec=1) C_volAvgLastInc
close(777)
endif
endif
call utilities_updateIPcoords(F)
if (cutBack) then
F_aim = F_aim_lastInc
F = reshape(F_lastInc, [9,grid(1),grid(2),grid3])
C_volAvg = C_volAvgLastInc
else
ForwardData = .True.
C_volAvgLastInc = C_volAvg
!--------------------------------------------------------------------------------------------------
! calculate rate for aim
if (F_BC%myType=='l') then ! calculate f_aimDot from given L and current F
f_aimDot = F_BC%maskFloat * math_mul33x33(F_BC%values, F_aim)
elseif(F_BC%myType=='fdot') then ! f_aimDot is prescribed
f_aimDot = F_BC%maskFloat * F_BC%values
elseif(F_BC%myType=='f') then ! aim at end of load case is prescribed
f_aimDot = F_BC%maskFloat * (F_BC%values -F_aim)/loadCaseTime
endif
if (guess) f_aimDot = f_aimDot + P_BC%maskFloat * (F_aim - F_aim_lastInc)/timeinc_old
F_aim_lastInc = F_aim
!--------------------------------------------------------------------------------------------------
! update coordinates and rate and forward last inc
call utilities_updateIPcoords(F)
Fdot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,rotation_BC), &
timeinc_old,guess,F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]))
F_lastInc = reshape(F, [3,3,grid(1),grid(2),grid3])
endif
F_aim = F_aim + f_aimDot * timeinc
!--------------------------------------------------------------------------------------------------
! update local deformation gradient
F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot, & ! ensure that it matches rotated F_aim
math_rotate_backward33(F_aim,rotation_BC)),[9,grid(1),grid(2),grid3])
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
end subroutine BasicPETSc_forward
!--------------------------------------------------------------------------------------------------
!> @brief destroy routine
!--------------------------------------------------------------------------------------------------
subroutine BasicPETSc_destroy()
use spectral_utilities, only: &
Utilities_destroy
implicit none
PetscErrorCode :: ierr
call VecDestroy(solution_vec,ierr); CHKERRQ(ierr)
call SNESDestroy(snes,ierr); CHKERRQ(ierr)
call DMDestroy(da,ierr); CHKERRQ(ierr)
end subroutine BasicPETSc_destroy
end module spectral_mech_basic

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!--------------------------------------------------------------------------------------------------
! $Id$
!--------------------------------------------------------------------------------------------------
!> @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 Polarisation scheme solver
!--------------------------------------------------------------------------------------------------
module spectral_mech_Polarisation
use prec, only: &
pInt, &
pReal
use math, only: &
math_I3
use spectral_utilities, only: &
tSolutionState, &
tSolutionParams
implicit none
private
#include <petsc/finclude/petsc.h90>
character (len=*), parameter, public :: &
DAMASK_spectral_solverPolarisation_label = 'polarisation'
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams), private :: params
real(pReal), private, dimension(3,3) :: mask_stress = 0.0_pReal
!--------------------------------------------------------------------------------------------------
! 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, & !< 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
P_avLastEval = 0.0_pReal !< average 1st Piola--Kirchhoff stress last call of CPFEM_general
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
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
logical, private :: ForwardData
integer(pInt), private :: &
totalIter = 0_pInt !< total iteration in current increment
public :: &
Polarisation_init, &
Polarisation_solution, &
Polarisation_forward, &
Polarisation_destroy
external :: &
VecDestroy, &
DMDestroy, &
DMDACreate3D, &
DMCreateGlobalVector, &
DMDASNESSetFunctionLocal, &
PETScFinalize, &
SNESDestroy, &
SNESGetNumberFunctionEvals, &
SNESGetIterationNumber, &
SNESSolve, &
SNESSetDM, &
SNESGetConvergedReason, &
SNESSetConvergenceTest, &
SNESSetFromOptions, &
SNESCreate, &
MPI_Abort, &
MPI_Bcast, &
MPI_Allreduce
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields and fills them with data, potentially from restart info
!> @todo use sourced allocation, e.g. allocate(Fdot,source = F_lastInc)
!--------------------------------------------------------------------------------------------------
subroutine Polarisation_init
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
use IO, only: &
IO_intOut, &
IO_read_realFile, &
IO_timeStamp
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRestart
use FEsolving, only: &
restartInc
use numerics, only: &
worldrank, &
worldsize
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
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
PetscObject :: dummy
PetscScalar, pointer, dimension(:,:,:,:) :: xx_psc, F, F_tau
integer(pInt), dimension(:), allocatable :: localK
integer(pInt) :: proc
character(len=1024) :: rankStr
if (worldrank == 0_pInt) then
write(6,'(/,a)') ' <<<+- DAMASK_spectral_solverPolarisation init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif
!--------------------------------------------------------------------------------------------------
! 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)
!--------------------------------------------------------------------------------------------------
! PETSc Init
call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
allocate(localK(worldsize), source = 0); localK(worldrank+1) = grid3
do proc = 1, worldsize
call MPI_Bcast(localK(proc),1,MPI_INTEGER,proc-1,PETSC_COMM_WORLD,ierr)
enddo
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)
call DMCreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)
call DMDASNESSetFunctionLocal(da,INSERT_VALUES,Polarisation_formResidual,dummy,ierr)
CHKERRQ(ierr)
call SNESSetConvergenceTest(snes,Polarisation_converged,dummy,PETSC_NULL_FUNCTION,ierr)
CHKERRQ(ierr)
call SNESSetFromOptions(snes,ierr); CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! init fields
call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! places pointer xx_psc on PETSc data
F => xx_psc(0:8,:,:,:)
F_tau => xx_psc(9:17,:,:,:)
restart: if (restartInc > 1_pInt) then
if (iand(debug_level(debug_spectral),debug_spectralRestart)/= 0 .and. worldrank == 0_pInt) &
write(6,'(/,a,'//IO_intOut(restartInc-1_pInt)//',a)') &
'reading values of increment', restartInc - 1_pInt, 'from file'
flush(6)
write(rankStr,'(a1,i0)')'_',worldrank
call IO_read_realFile(777,'F'//trim(rankStr),trim(getSolverJobName()),size(F))
read (777,rec=1) F
close (777)
call IO_read_realFile(777,'F_lastInc'//trim(rankStr),trim(getSolverJobName()),size(F_lastInc))
read (777,rec=1) F_lastInc
close (777)
call IO_read_realFile(777,'F_tau'//trim(rankStr),trim(getSolverJobName()),size(F_tau))
read (777,rec=1) F_tau
close (777)
call IO_read_realFile(777,'F_tau_lastInc'//trim(rankStr),&
trim(getSolverJobName()),size(F_tau_lastInc))
read (777,rec=1) F_tau_lastInc
close (777)
call IO_read_realFile(777,'F_aim', trim(getSolverJobName()),size(F_aim))
read (777,rec=1) F_aim
close (777)
call IO_read_realFile(777,'F_aim_lastInc', trim(getSolverJobName()),size(F_aim_lastInc))
read (777,rec=1) F_aim_lastInc
close (777)
call IO_read_realFile(777,'F_aimDot',trim(getSolverJobName()),size(f_aimDot))
read (777,rec=1) f_aimDot
close (777)
elseif (restartInc == 1_pInt) 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
call Utilities_updateIPcoords(reshape(F,shape(F_lastInc)))
call Utilities_constitutiveResponse(F_lastInc, reshape(F,shape(F_lastInc)), &
0.0_pReal,P,C_volAvg,C_minMaxAvg,temp33_Real,.false.,math_I3)
nullify(F)
nullify(F_tau)
call DMDAVecRestoreArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! write data back to PETSc
readRestart: if (restartInc > 1_pInt) then
if (iand(debug_level(debug_spectral),debug_spectralRestart)/= 0 .and. worldrank == 0_pInt) &
write(6,'(/,a,'//IO_intOut(restartInc-1_pInt)//',a)') &
'reading more values of increment', restartInc - 1_pInt, 'from file'
flush(6)
call IO_read_realFile(777,'C_volAvg',trim(getSolverJobName()),size(C_volAvg))
read (777,rec=1) C_volAvg
close (777)
call IO_read_realFile(777,'C_volAvgLastInc',trim(getSolverJobName()),size(C_volAvgLastInc))
read (777,rec=1) C_volAvgLastInc
close (777)
call IO_read_realFile(777,'C_ref',trim(getSolverJobName()),size(C_minMaxAvg))
read (777,rec=1) C_minMaxAvg
close (777)
endif readRestart
call Utilities_updateGamma(C_minMaxAvg,.True.)
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
end subroutine Polarisation_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the Polarisation scheme with internal iterations
!--------------------------------------------------------------------------------------------------
type(tSolutionState) function &
Polarisation_solution(incInfoIn,guess,timeinc,timeinc_old,loadCaseTime,P_BC,F_BC,rotation_BC)
use IO, only: &
IO_error
use numerics, only: &
update_gamma
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
real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution
timeinc_old, & !< increment in time of last increment
loadCaseTime !< remaining time of current load case
logical, intent(in) :: &
guess
type(tBoundaryCondition), intent(in) :: &
P_BC, &
F_BC
character(len=*), intent(in) :: &
incInfoIn
real(pReal), dimension(3,3), intent(in) :: rotation_BC
!--------------------------------------------------------------------------------------------------
! PETSc Data
PetscErrorCode :: ierr
SNESConvergedReason :: reason
incInfo = incInfoIn
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = Utilities_maskedCompliance(rotation_BC,P_BC%maskLogical,C_volAvg)
if (update_gamma) then
call Utilities_updateGamma(C_minMaxAvg,restartWrite)
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
endif
!--------------------------------------------------------------------------------------------------
! set module wide availabe data
mask_stress = P_BC%maskFloat
params%P_BC = P_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!--------------------------------------------------------------------------------------------------
! solve BVP
call SNESSolve(snes,PETSC_NULL_OBJECT,solution_vec,ierr)
CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! check convergence
call SNESGetConvergedReason(snes,reason,ierr)
CHKERRQ(ierr)
Polarisation_solution%termIll = terminallyIll
terminallyIll = .false.
if (reason == -4) call IO_error(893_pInt)
if (reason < 1) Polarisation_solution%converged = .false.
Polarisation_solution%iterationsNeeded = totalIter
end function Polarisation_solution
!--------------------------------------------------------------------------------------------------
!> @brief forms the Polarisation residual vector
!--------------------------------------------------------------------------------------------------
subroutine Polarisation_formResidual(in,x_scal,f_scal,dummy,ierr)
use numerics, only: &
itmax, &
itmin, &
polarAlpha, &
polarBeta, &
worldrank
use mesh, only: &
grid3, &
grid
use IO, only: &
IO_intOut
use math, only: &
math_rotate_backward33, &
math_transpose33, &
math_mul3333xx33, &
math_invSym3333, &
math_mul33x33
use spectral_utilities, only: &
wgt, &
tensorField_real, &
utilities_FFTtensorForward, &
utilities_fourierGammaConvolution, &
utilities_FFTtensorBackward, &
Utilities_constitutiveResponse, &
Utilities_divergenceRMS, &
Utilities_curlRMS
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRotation
use homogenization, only: &
materialpoint_dPdF
use FEsolving, only: &
terminallyIll
implicit none
!--------------------------------------------------------------------------------------------------
! strange syntax in the next line because otherwise macros expand beyond 132 character limit
DMDALocalInfo, dimension(&
DMDA_LOCAL_INFO_SIZE) :: &
in
PetscScalar, target, dimension(3,3,2, &
XG_RANGE,YG_RANGE,ZG_RANGE) :: &
x_scal
PetscScalar, target, dimension(3,3,2, &
X_RANGE,Y_RANGE,Z_RANGE) :: &
f_scal
PetscScalar, pointer, dimension(:,:,:,:,:) :: &
F, &
F_tau, &
residual_F, &
residual_F_tau
PetscInt :: &
PETScIter, &
nfuncs
PetscObject :: dummy
PetscErrorCode :: ierr
integer(pInt) :: &
i, j, k, e
F => x_scal(1:3,1:3,1,&
XG_RANGE,YG_RANGE,ZG_RANGE)
F_tau => x_scal(1:3,1:3,2,&
XG_RANGE,YG_RANGE,ZG_RANGE)
residual_F => f_scal(1:3,1:3,1,&
X_RANGE,Y_RANGE,Z_RANGE)
residual_F_tau => f_scal(1:3,1:3,2,&
X_RANGE,Y_RANGE,Z_RANGE)
call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
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)
if(nfuncs== 0 .and. PETScIter == 0) totalIter = -1_pInt ! new increment
newIteration: if(totalIter <= PETScIter) then
!--------------------------------------------------------------------------------------------------
! report begin of new iteration
totalIter = totalIter + 1_pInt
if (worldrank == 0_pInt) then
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) =', &
math_transpose33(math_rotate_backward33(F_aim,params%rotation_BC))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') ' deformation gradient aim =', &
math_transpose33(F_aim)
flush(6)
endif
endif newIteration
!--------------------------------------------------------------------------------------------------
!
tensorField_real = 0.0_pReal
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt, 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*math_mul33x33(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
P_avLastEval = P_av
call Utilities_constitutiveResponse(F_lastInc,F - residual_F_tau/polarBeta,params%timeinc, &
residual_F,C_volAvg,C_minMaxAvg,P_av,ForwardData,params%rotation_BC)
call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
ForwardData = .False.
!--------------------------------------------------------------------------------------------------
! calculate divergence
tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residual_F
call utilities_FFTtensorForward()
err_div = Utilities_divergenceRMS()
call utilities_FFTtensorBackward()
!--------------------------------------------------------------------------------------------------
! constructing residual
e = 0_pInt
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt, grid(1)
e = e + 1_pInt
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) - math_mul33x33(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()
call utilities_FFTtensorBackward()
end subroutine Polarisation_formResidual
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
subroutine Polarisation_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_tolAbs, &
err_stress_tolRel, &
worldrank
use math, only: &
math_mul3333xx33
use FEsolving, only: &
terminallyIll
implicit none
SNES :: snes_local
PetscInt :: PETScIter
PetscReal :: &
xnorm, &
snorm, &
fnorm
SNESConvergedReason :: reason
PetscObject :: dummy
PetscErrorCode ::ierr
real(pReal) :: &
curlTol, &
divTol, &
BC_tol
!--------------------------------------------------------------------------------------------------
! stress BC handling
F_aim = F_aim - math_mul3333xx33(S, ((P_av - params%P_BC))) ! S = 0.0 for no bc
err_BC = maxval(abs((-mask_stress+1.0_pReal)*math_mul3333xx33(C_scale,F_aim-F_av) + &
mask_stress *(P_av - params%P_BC))) ! mask = 0.0 for no bc
!--------------------------------------------------------------------------------------------------
! error calculation
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)
BC_tol = max(maxval(abs(P_av)) *err_stress_tolrel,err_stress_tolabs)
converged: if ((totalIter >= itmin .and. &
all([ err_div/divTol, &
err_curl/curlTol, &
err_BC/BC_tol ] < 1.0_pReal)) &
.or. terminallyIll) then
reason = 1
elseif (totalIter >= itmax) then converged
reason = -1
else converged
reason = 0
endif converged
!--------------------------------------------------------------------------------------------------
! report
if (worldrank == 0_pInt) then
write(6,'(1/,a)') ' ... reporting .............................................................'
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 divergence = ', &
err_div/divTol, ' (',err_div, ' / m, tol =',divTol,')'
write(6,' (a,f12.2,a,es8.2,a,es9.2,a)') ' error BC = ', &
err_BC/BC_tol, ' (',err_BC, ' Pa, tol =',BC_tol,')'
write(6,'(/,a)') ' ==========================================================================='
flush(6)
endif
end subroutine Polarisation_converged
!--------------------------------------------------------------------------------------------------
!> @brief forwarding routine
!--------------------------------------------------------------------------------------------------
subroutine Polarisation_forward(guess,timeinc,timeinc_old,loadCaseTime,F_BC,P_BC,rotation_BC)
use math, only: &
math_mul33x33, &
math_mul3333xx33, &
math_transpose33, &
math_rotate_backward33
use numerics, only: &
worldrank
use mesh, only: &
grid3, &
grid
use spectral_utilities, only: &
Utilities_calculateRate, &
Utilities_forwardField, &
Utilities_updateIPcoords, &
tBoundaryCondition, &
cutBack
use IO, only: &
IO_write_JobRealFile
use FEsolving, only: &
restartWrite
implicit none
real(pReal), intent(in) :: &
timeinc_old, &
timeinc, &
loadCaseTime !< remaining time of current load case
type(tBoundaryCondition), intent(in) :: &
P_BC, &
F_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
logical, intent(in) :: &
guess
PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: xx_psc, F, F_tau
integer(pInt) :: i, j, k
real(pReal), dimension(3,3) :: F_lambda33
character(len=1024) :: rankStr
!--------------------------------------------------------------------------------------------------
! update coordinates and rate and forward last inc
call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr)
F => xx_psc(0:8,:,:,:)
F_tau => xx_psc(9:17,:,:,:)
if (restartWrite) then
if (worldrank == 0_pInt) write(6,'(/,a)') ' writing converged results for restart'
flush(6)
write(rankStr,'(a1,i0)')'_',worldrank
call IO_write_jobRealFile(777,'F'//trim(rankStr),size(F)) ! writing deformation gradient field to file
write (777,rec=1) F
close (777)
call IO_write_jobRealFile(777,'F_lastInc'//trim(rankStr),size(F_lastInc)) ! writing F_lastInc field to file
write (777,rec=1) F_lastInc
close (777)
call IO_write_jobRealFile(777,'F_tau'//trim(rankStr),size(F_tau)) ! writing deformation gradient field to file
write (777,rec=1) F_tau
close (777)
call IO_write_jobRealFile(777,'F_tau_lastInc'//trim(rankStr),size(F_tau_lastInc)) ! writing F_lastInc field to file
write (777,rec=1) F_tau_lastInc
close (777)
if (worldrank == 0_pInt) then
call IO_write_jobRealFile(777,'F_aim',size(F_aim))
write (777,rec=1) F_aim
close(777)
call IO_write_jobRealFile(777,'F_aim_lastInc',size(F_aim_lastInc))
write (777,rec=1) F_aim_lastInc
close (777)
call IO_write_jobRealFile(777,'F_aimDot',size(F_aimDot))
write (777,rec=1) F_aimDot
close(777)
call IO_write_jobRealFile(777,'C_volAvg',size(C_volAvg))
write (777,rec=1) C_volAvg
close(777)
call IO_write_jobRealFile(777,'C_volAvgLastInc',size(C_volAvgLastInc))
write (777,rec=1) C_volAvgLastInc
close(777)
endif
endif
call utilities_updateIPcoords(F)
if (cutBack) then
F_aim = F_aim_lastInc
F_tau= reshape(F_tau_lastInc,[9,grid(1),grid(2),grid3])
F = reshape(F_lastInc, [9,grid(1),grid(2),grid3])
C_volAvg = C_volAvgLastInc
else
ForwardData = .True.
C_volAvgLastInc = C_volAvg
!--------------------------------------------------------------------------------------------------
! calculate rate for aim
if (F_BC%myType=='l') then ! calculate f_aimDot from given L and current F
f_aimDot = F_BC%maskFloat * math_mul33x33(F_BC%values, F_aim)
elseif(F_BC%myType=='fdot') then ! f_aimDot is prescribed
f_aimDot = F_BC%maskFloat * F_BC%values
elseif(F_BC%myType=='f') then ! aim at end of load case is prescribed
f_aimDot = F_BC%maskFloat * (F_BC%values -F_aim)/loadCaseTime
endif
if (guess) f_aimDot = f_aimDot + P_BC%maskFloat * (F_aim - F_aim_lastInc)/timeinc_old
F_aim_lastInc = F_aim
!--------------------------------------------------------------------------------------------------
! update coordinates and rate and forward last inc
call utilities_updateIPcoords(F)
Fdot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,rotation_BC), &
timeinc_old,guess,F_lastInc, &
reshape(F,[3,3,grid(1),grid(2),grid3]))
F_tauDot = Utilities_calculateRate(math_rotate_backward33(2.0_pReal*f_aimDot,rotation_BC), &
timeinc_old,guess,F_tau_lastInc, &
reshape(F_tau,[3,3,grid(1),grid(2),grid3]))
F_lastInc = reshape(F, [3,3,grid(1),grid(2),grid3])
F_tau_lastInc = reshape(F_tau,[3,3,grid(1),grid(2),grid3])
endif
F_aim = F_aim + f_aimDot * timeinc
!--------------------------------------------------------------------------------------------------
! update local deformation gradient
F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot, & ! ensure that it matches rotated F_aim
math_rotate_backward33(F_aim,rotation_BC)), &
[9,grid(1),grid(2),grid3])
F_tau = reshape(Utilities_forwardField(timeinc,F_tau_lastInc,F_taudot), & ! does not have any average value as boundary condition
[9,grid(1),grid(2),grid3])
if (.not. guess) then ! large strain forwarding
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt, 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,math_mul33x33(F_lambda33, &
math_mul3333xx33(C_scale,&
math_mul33x33(math_transpose33(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,xx_psc,ierr); CHKERRQ(ierr)
end subroutine Polarisation_forward
!--------------------------------------------------------------------------------------------------
!> @brief destroy routine
!--------------------------------------------------------------------------------------------------
subroutine Polarisation_destroy()
use spectral_utilities, only: &
Utilities_destroy
implicit none
PetscErrorCode :: ierr
call VecDestroy(solution_vec,ierr); CHKERRQ(ierr)
call SNESDestroy(snes,ierr); CHKERRQ(ierr)
call DMDestroy(da,ierr); CHKERRQ(ierr)
end subroutine Polarisation_destroy
end module spectral_mech_Polarisation

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!--------------------------------------------------------------------------------------------------
! $Id: spectral_thermal.f90 4082 2015-04-11 20:28:07Z MPIE\m.diehl $
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @author Shaokang Zhang, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Spectral solver for thermal conduction
!--------------------------------------------------------------------------------------------------
module spectral_thermal
use prec, only: &
pInt, &
pReal
use math, only: &
math_I3
use spectral_utilities, only: &
tSolutionState, &
tSolutionParams
use numerics, only: &
worldrank, &
worldsize
implicit none
private
#include <petsc/finclude/petsc.h90>
character (len=*), parameter, public :: &
spectral_thermal_label = 'spectralthermal'
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams), private :: params
!--------------------------------------------------------------------------------------------------
! PETSc data
SNES, private :: thermal_snes
Vec, private :: solution
PetscInt, private :: xstart, xend, ystart, yend, zstart, zend
real(pReal), private, dimension(:,:,:), allocatable :: &
temperature_current, & !< field of current temperature
temperature_lastInc, & !< field of previous temperature
temperature_stagInc !< field of staggered temperature
!--------------------------------------------------------------------------------------------------
! reference diffusion tensor, mobility etc.
integer(pInt), private :: totalIter = 0_pInt !< total iteration in current increment
real(pReal), dimension(3,3), private :: D_ref
real(pReal), private :: mobility_ref
character(len=1024), private :: incInfo
public :: &
spectral_thermal_init, &
spectral_thermal_solution, &
spectral_thermal_forward, &
spectral_thermal_destroy
external :: &
VecDestroy, &
DMDestroy, &
DMDACreate3D, &
DMCreateGlobalVector, &
DMDASNESSetFunctionLocal, &
PETScFinalize, &
SNESDestroy, &
SNESGetNumberFunctionEvals, &
SNESGetIterationNumber, &
SNESSolve, &
SNESSetDM, &
SNESGetConvergedReason, &
SNESSetConvergenceTest, &
SNESSetFromOptions, &
SNESCreate, &
MPI_Abort, &
MPI_Bcast, &
MPI_Allreduce
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
subroutine spectral_thermal_init
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
use IO, only: &
IO_intOut, &
IO_read_realFile, &
IO_timeStamp
use spectral_utilities, only: &
wgt
use mesh, only: &
grid, &
grid3
use thermal_conduction, only: &
thermal_conduction_getConductivity33, &
thermal_conduction_getMassDensity, &
thermal_conduction_getSpecificHeat
use material, only: &
mappingHomogenization, &
temperature, &
thermalMapping
implicit none
integer(pInt), dimension(:), allocatable :: localK
integer(pInt) :: proc
integer(pInt) :: i, j, k, cell
DM :: thermal_grid
PetscScalar, pointer :: x_scal(:,:,:)
PetscErrorCode :: ierr
PetscObject :: dummy
mainProcess: if (worldrank == 0_pInt) then
write(6,'(/,a)') ' <<<+- spectral_thermal init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif mainProcess
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
call SNESCreate(PETSC_COMM_WORLD,thermal_snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(thermal_snes,'thermal_',ierr);CHKERRQ(ierr)
allocate(localK(worldsize), source = 0); localK(worldrank+1) = grid3
do proc = 1, worldsize
call MPI_Bcast(localK(proc),1,MPI_INTEGER,proc-1,PETSC_COMM_WORLD,ierr)
enddo
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, &
1, 0, & ! #dof (temperature field), ghost boundary width (domain overlap)
grid (1),grid(2),localK, & ! local grid
thermal_grid,ierr) ! handle, error
CHKERRQ(ierr)
call SNESSetDM(thermal_snes,thermal_grid,ierr); CHKERRQ(ierr) ! connect snes to da
call DMCreateGlobalVector(thermal_grid,solution ,ierr); CHKERRQ(ierr) ! global solution vector (grid x 1, i.e. every def grad tensor)
call DMDASNESSetFunctionLocal(thermal_grid,INSERT_VALUES,spectral_thermal_formResidual,dummy,ierr) ! residual vector of same shape as solution vector
CHKERRQ(ierr)
call SNESSetFromOptions(thermal_snes,ierr); CHKERRQ(ierr) ! pull it all together with additional cli arguments
!--------------------------------------------------------------------------------------------------
! init fields
call DMDAGetCorners(thermal_grid,xstart,ystart,zstart,xend,yend,zend,ierr)
CHKERRQ(ierr)
xend = xstart + xend - 1
yend = ystart + yend - 1
zend = zstart + zend - 1
allocate(temperature_current(grid(1),grid(2),grid3), source=0.0_pReal)
allocate(temperature_lastInc(grid(1),grid(2),grid3), source=0.0_pReal)
allocate(temperature_stagInc(grid(1),grid(2),grid3), source=0.0_pReal)
cell = 0_pInt
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt
temperature_current(i,j,k) = temperature(mappingHomogenization(2,1,cell))% &
p(thermalMapping(mappingHomogenization(2,1,cell))%p(1,cell))
temperature_lastInc(i,j,k) = temperature_current(i,j,k)
temperature_stagInc(i,j,k) = temperature_current(i,j,k)
enddo; enddo; enddo
call DMDAVecGetArrayF90(thermal_grid,solution,x_scal,ierr); CHKERRQ(ierr) !< get the data out of PETSc to work with
x_scal(xstart:xend,ystart:yend,zstart:zend) = temperature_current
call DMDAVecRestoreArrayF90(thermal_grid,solution,x_scal,ierr); CHKERRQ(ierr)
cell = 0_pInt
D_ref = 0.0_pReal
mobility_ref = 0.0_pReal
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt
D_ref = D_ref + thermal_conduction_getConductivity33(1,cell)
mobility_ref = mobility_ref + thermal_conduction_getMassDensity(1,cell)* &
thermal_conduction_getSpecificHeat(1,cell)
enddo; enddo; enddo
D_ref = D_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,D_ref,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
mobility_ref = mobility_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,mobility_ref,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
end subroutine spectral_thermal_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the Basic PETSC scheme with internal iterations
!--------------------------------------------------------------------------------------------------
type(tSolutionState) function spectral_thermal_solution(guess,timeinc,timeinc_old,loadCaseTime)
use numerics, only: &
itmax, &
err_thermal_tolAbs, &
err_thermal_tolRel
use spectral_utilities, only: &
tBoundaryCondition, &
Utilities_maskedCompliance, &
Utilities_updateGamma
use mesh, only: &
grid, &
grid3
use thermal_conduction, only: &
thermal_conduction_putTemperatureAndItsRate
implicit none
!--------------------------------------------------------------------------------------------------
! input data for solution
real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution
timeinc_old, & !< increment in time of last increment
loadCaseTime !< remaining time of current load case
logical, intent(in) :: guess
integer(pInt) :: i, j, k, cell
PetscInt :: position
PetscReal :: minTemperature, maxTemperature, stagNorm, solnNorm
!--------------------------------------------------------------------------------------------------
! PETSc Data
PetscErrorCode :: ierr
SNESConvergedReason :: reason
spectral_thermal_solution%converged =.false.
!--------------------------------------------------------------------------------------------------
! set module wide availabe data
params%timeinc = timeinc
params%timeincOld = timeinc_old
call SNESSolve(thermal_snes,PETSC_NULL_OBJECT,solution,ierr); CHKERRQ(ierr)
call SNESGetConvergedReason(thermal_snes,reason,ierr); CHKERRQ(ierr)
if (reason < 1) then
spectral_thermal_solution%converged = .false.
spectral_thermal_solution%iterationsNeeded = itmax
else
spectral_thermal_solution%converged = .true.
spectral_thermal_solution%iterationsNeeded = totalIter
endif
stagNorm = maxval(abs(temperature_current - temperature_stagInc))
solnNorm = maxval(abs(temperature_current))
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr)
call MPI_Allreduce(MPI_IN_PLACE,solnNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr)
temperature_stagInc = temperature_current
spectral_thermal_solution%stagConverged = stagNorm < err_thermal_tolAbs &
.or. stagNorm < err_thermal_tolRel*solnNorm
!--------------------------------------------------------------------------------------------------
! updating thermal state
cell = 0_pInt !< material point = 0
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt !< material point increase
call thermal_conduction_putTemperatureAndItsRate(temperature_current(i,j,k), &
(temperature_current(i,j,k)-temperature_lastInc(i,j,k))/params%timeinc, &
1,cell)
enddo; enddo; enddo
call VecMin(solution,position,minTemperature,ierr); CHKERRQ(ierr)
call VecMax(solution,position,maxTemperature,ierr); CHKERRQ(ierr)
if (worldrank == 0) then
if (spectral_thermal_solution%converged) &
write(6,'(/,a)') ' ... thermal conduction converged ..................................'
write(6,'(/,a,f8.4,2x,f8.4,2x,f8.4,/)',advance='no') ' Minimum|Maximum|Delta Temperature = ',&
minTemperature, maxTemperature, stagNorm
write(6,'(/,a)') ' ==========================================================================='
flush(6)
endif
end function spectral_thermal_solution
!--------------------------------------------------------------------------------------------------
!> @brief forms the spectral thermal residual vector
!--------------------------------------------------------------------------------------------------
subroutine spectral_thermal_formResidual(in,x_scal,f_scal,dummy,ierr)
use mesh, only: &
grid, &
grid3
use math, only: &
math_mul33x3
use spectral_utilities, only: &
scalarField_real, &
vectorField_real, &
utilities_FFTvectorForward, &
utilities_FFTvectorBackward, &
utilities_FFTscalarForward, &
utilities_FFTscalarBackward, &
utilities_fourierGreenConvolution, &
utilities_fourierScalarGradient, &
utilities_fourierVectorDivergence
use thermal_conduction, only: &
thermal_conduction_getSourceAndItsTangent, &
thermal_conduction_getConductivity33, &
thermal_conduction_getMassDensity, &
thermal_conduction_getSpecificHeat
implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
in
PetscScalar, dimension( &
XG_RANGE,YG_RANGE,ZG_RANGE) :: &
x_scal
PetscScalar, dimension( &
X_RANGE,Y_RANGE,Z_RANGE) :: &
f_scal
PetscObject :: dummy
PetscErrorCode :: ierr
integer(pInt) :: i, j, k, cell
real(pReal) :: Tdot, dTdot_dT
temperature_current = x_scal
!--------------------------------------------------------------------------------------------------
! evaluate polarization field
scalarField_real = 0.0_pReal
scalarField_real(1:grid(1),1:grid(2),1:grid3) = temperature_current
call utilities_FFTscalarForward()
call utilities_fourierScalarGradient() !< calculate gradient of damage field
call utilities_FFTvectorBackward()
cell = 0_pInt
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt
vectorField_real(1:3,i,j,k) = math_mul33x3(thermal_conduction_getConductivity33(1,cell) - D_ref, &
vectorField_real(1:3,i,j,k))
enddo; enddo; enddo
call utilities_FFTvectorForward()
call utilities_fourierVectorDivergence() !< calculate damage divergence in fourier field
call utilities_FFTscalarBackward()
cell = 0_pInt
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt
call thermal_conduction_getSourceAndItsTangent(Tdot, dTdot_dT, temperature_current(i,j,k), 1, cell)
scalarField_real(i,j,k) = params%timeinc*scalarField_real(i,j,k) + &
params%timeinc*Tdot + &
thermal_conduction_getMassDensity (1,cell)* &
thermal_conduction_getSpecificHeat(1,cell)*(temperature_lastInc(i,j,k) - &
temperature_current(i,j,k)) + &
mobility_ref*temperature_current(i,j,k)
enddo; enddo; enddo
!--------------------------------------------------------------------------------------------------
! convolution of damage field with green operator
call utilities_FFTscalarForward()
call utilities_fourierGreenConvolution(D_ref, mobility_ref, params%timeinc)
call utilities_FFTscalarBackward()
!--------------------------------------------------------------------------------------------------
! constructing residual
f_scal = temperature_current - scalarField_real(1:grid(1),1:grid(2),1:grid3)
end subroutine spectral_thermal_formResidual
!--------------------------------------------------------------------------------------------------
!> @brief forwarding routine
!--------------------------------------------------------------------------------------------------
subroutine spectral_thermal_forward(guess,timeinc,timeinc_old,loadCaseTime)
use mesh, only: &
grid, &
grid3
use spectral_utilities, only: &
cutBack, &
wgt
use thermal_conduction, only: &
thermal_conduction_putTemperatureAndItsRate, &
thermal_conduction_getConductivity33, &
thermal_conduction_getMassDensity, &
thermal_conduction_getSpecificHeat
implicit none
real(pReal), intent(in) :: &
timeinc_old, &
timeinc, &
loadCaseTime !< remaining time of current load case
logical, intent(in) :: guess
integer(pInt) :: i, j, k, cell
DM :: dm_local
PetscScalar, pointer :: x_scal(:,:,:)
PetscErrorCode :: ierr
if (cutBack) then
temperature_current = temperature_lastInc
temperature_stagInc = temperature_lastInc
!--------------------------------------------------------------------------------------------------
! reverting thermal field state
cell = 0_pInt !< material point = 0
call SNESGetDM(thermal_snes,dm_local,ierr); CHKERRQ(ierr)
call DMDAVecGetArrayF90(dm_local,solution,x_scal,ierr); CHKERRQ(ierr) !< get the data out of PETSc to work with
x_scal(xstart:xend,ystart:yend,zstart:zend) = temperature_current
call DMDAVecRestoreArrayF90(dm_local,solution,x_scal,ierr); CHKERRQ(ierr)
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt !< material point increase
call thermal_conduction_putTemperatureAndItsRate(temperature_current(i,j,k), &
(temperature_current(i,j,k) - &
temperature_lastInc(i,j,k))/params%timeinc, &
1,cell)
enddo; enddo; enddo
else
!--------------------------------------------------------------------------------------------------
! update rate and forward last inc
temperature_lastInc = temperature_current
cell = 0_pInt
D_ref = 0.0_pReal
mobility_ref = 0.0_pReal
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid(1)
cell = cell + 1_pInt
D_ref = D_ref + thermal_conduction_getConductivity33(1,cell)
mobility_ref = mobility_ref + thermal_conduction_getMassDensity(1,cell)* &
thermal_conduction_getSpecificHeat(1,cell)
enddo; enddo; enddo
D_ref = D_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,D_ref,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
mobility_ref = mobility_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,mobility_ref,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
endif
end subroutine spectral_thermal_forward
!--------------------------------------------------------------------------------------------------
!> @brief destroy routine
!--------------------------------------------------------------------------------------------------
subroutine spectral_thermal_destroy()
implicit none
PetscErrorCode :: ierr
call VecDestroy(solution,ierr); CHKERRQ(ierr)
call SNESDestroy(thermal_snes,ierr); CHKERRQ(ierr)
end subroutine spectral_thermal_destroy
end module spectral_thermal

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# group source related themal module
set (THERMAL "thermal_isothermal"
"thermal_adiabatic"
"thermal_conduction"
)
# compiler theraml module
foreach (p ${THERMAL})
add_library (${p} MODULE "${p}.f90")
endforeach (p)

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!--------------------------------------------------------------------------------------------------
! $Id$
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @brief material subroutine for adiabatic temperature evolution
!> @details to be done
!--------------------------------------------------------------------------------------------------
module thermal_adiabatic
use prec, only: &
pReal, &
pInt
implicit none
private
integer(pInt), dimension(:), allocatable, public, protected :: &
thermal_adiabatic_sizePostResults !< cumulative size of post results
integer(pInt), dimension(:,:), allocatable, target, public :: &
thermal_adiabatic_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
thermal_adiabatic_output !< name of each post result output
integer(pInt), dimension(:), allocatable, target, public :: &
thermal_adiabatic_Noutput !< number of outputs per instance of this thermal model
enum, bind(c)
enumerator :: undefined_ID, &
temperature_ID
end enum
integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
thermal_adiabatic_outputID !< ID of each post result output
public :: &
thermal_adiabatic_init, &
thermal_adiabatic_updateState, &
thermal_adiabatic_getSourceAndItsTangent, &
thermal_adiabatic_getSpecificHeat, &
thermal_adiabatic_getMassDensity, &
thermal_adiabatic_postResults
contains
!--------------------------------------------------------------------------------------------------
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine thermal_adiabatic_init(fileUnit)
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
use IO, only: &
IO_read, &
IO_lc, &
IO_getTag, &
IO_isBlank, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue, &
IO_intValue, &
IO_warning, &
IO_error, &
IO_timeStamp, &
IO_EOF
use material, only: &
thermal_type, &
thermal_typeInstance, &
homogenization_Noutput, &
THERMAL_ADIABATIC_label, &
THERMAL_adiabatic_ID, &
material_homog, &
mappingHomogenization, &
thermalState, &
thermalMapping, &
thermal_initialT, &
temperature, &
temperatureRate, &
material_partHomogenization
use numerics,only: &
worldrank
implicit none
integer(pInt), intent(in) :: fileUnit
integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: maxNinstance,mySize=0_pInt,section,instance,o
integer(pInt) :: sizeState
integer(pInt) :: NofMyHomog
character(len=65536) :: &
tag = '', &
line = ''
mainProcess: if (worldrank == 0) then
write(6,'(/,a)') ' <<<+- thermal_'//THERMAL_ADIABATIC_label//' init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif mainProcess
maxNinstance = int(count(thermal_type == THERMAL_adiabatic_ID),pInt)
if (maxNinstance == 0_pInt) return
allocate(thermal_adiabatic_sizePostResults(maxNinstance), source=0_pInt)
allocate(thermal_adiabatic_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt)
allocate(thermal_adiabatic_output (maxval(homogenization_Noutput),maxNinstance))
thermal_adiabatic_output = ''
allocate(thermal_adiabatic_outputID (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
allocate(thermal_adiabatic_Noutput (maxNinstance), source=0_pInt)
rewind(fileUnit)
section = 0_pInt
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partHomogenization)! wind forward to <homogenization>
line = IO_read(fileUnit)
enddo
parsingFile: do while (trim(line) /= IO_EOF) ! read through sections of homog part
line = IO_read(fileUnit)
if (IO_isBlank(line)) cycle ! skip empty lines
if (IO_getTag(line,'<','>') /= '') then ! stop at next part
line = IO_read(fileUnit, .true.) ! reset IO_read
exit
endif
if (IO_getTag(line,'[',']') /= '') then ! next homog section
section = section + 1_pInt ! advance homog section counter
cycle ! skip to next line
endif
if (section > 0_pInt ) then; if (thermal_type(section) == THERMAL_adiabatic_ID) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
instance = thermal_typeInstance(section) ! which instance of my thermal is present homog
chunkPos = IO_stringPos(line)
tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key
select case(tag)
case ('(output)')
select case(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))
case ('temperature')
thermal_adiabatic_Noutput(instance) = thermal_adiabatic_Noutput(instance) + 1_pInt
thermal_adiabatic_outputID(thermal_adiabatic_Noutput(instance),instance) = temperature_ID
thermal_adiabatic_output(thermal_adiabatic_Noutput(instance),instance) = &
IO_lc(IO_stringValue(line,chunkPos,2_pInt))
end select
end select
endif; endif
enddo parsingFile
initializeInstances: do section = 1_pInt, size(thermal_type)
if (thermal_type(section) == THERMAL_adiabatic_ID) then
NofMyHomog=count(material_homog==section)
instance = thermal_typeInstance(section)
!--------------------------------------------------------------------------------------------------
! Determine size of postResults array
outputsLoop: do o = 1_pInt,thermal_adiabatic_Noutput(instance)
select case(thermal_adiabatic_outputID(o,instance))
case(temperature_ID)
mySize = 1_pInt
end select
if (mySize > 0_pInt) then ! any meaningful output found
thermal_adiabatic_sizePostResult(o,instance) = mySize
thermal_adiabatic_sizePostResults(instance) = thermal_adiabatic_sizePostResults(instance) + mySize
endif
enddo outputsLoop
! allocate state arrays
sizeState = 1_pInt
thermalState(section)%sizeState = sizeState
thermalState(section)%sizePostResults = thermal_adiabatic_sizePostResults(instance)
allocate(thermalState(section)%state0 (sizeState,NofMyHomog), source=thermal_initialT(section))
allocate(thermalState(section)%subState0(sizeState,NofMyHomog), source=thermal_initialT(section))
allocate(thermalState(section)%state (sizeState,NofMyHomog), source=thermal_initialT(section))
nullify(thermalMapping(section)%p)
thermalMapping(section)%p => mappingHomogenization(1,:,:)
deallocate(temperature(section)%p)
temperature(section)%p => thermalState(section)%state(1,:)
deallocate(temperatureRate(section)%p)
allocate (temperatureRate(section)%p(NofMyHomog), source=0.0_pReal)
endif
enddo initializeInstances
end subroutine thermal_adiabatic_init
!--------------------------------------------------------------------------------------------------
!> @brief calculates adiabatic change in temperature based on local heat generation model
!--------------------------------------------------------------------------------------------------
function thermal_adiabatic_updateState(subdt, ip, el)
use numerics, only: &
err_thermal_tolAbs, &
err_thermal_tolRel
use material, only: &
mappingHomogenization, &
thermalState, &
temperature, &
temperatureRate, &
thermalMapping
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
subdt
logical, dimension(2) :: &
thermal_adiabatic_updateState
integer(pInt) :: &
homog, &
offset
real(pReal) :: &
T, Tdot, dTdot_dT
homog = mappingHomogenization(2,ip,el)
offset = mappingHomogenization(1,ip,el)
T = thermalState(homog)%subState0(1,offset)
call thermal_adiabatic_getSourceAndItsTangent(Tdot, dTdot_dT, T, ip, el)
T = T + subdt*Tdot/(thermal_adiabatic_getSpecificHeat(ip,el)*thermal_adiabatic_getMassDensity(ip,el))
thermal_adiabatic_updateState = [ abs(T - thermalState(homog)%state(1,offset)) &
<= err_thermal_tolAbs &
.or. abs(T - thermalState(homog)%state(1,offset)) &
<= err_thermal_tolRel*abs(thermalState(homog)%state(1,offset)), &
.true.]
temperature (homog)%p(thermalMapping(homog)%p(ip,el)) = T
temperatureRate(homog)%p(thermalMapping(homog)%p(ip,el)) = &
(thermalState(homog)%state(1,offset) - thermalState(homog)%subState0(1,offset))/(subdt+tiny(0.0_pReal))
end function thermal_adiabatic_updateState
!--------------------------------------------------------------------------------------------------
!> @brief returns heat generation rate
!--------------------------------------------------------------------------------------------------
subroutine thermal_adiabatic_getSourceAndItsTangent(Tdot, dTdot_dT, T, ip, el)
use math, only: &
math_Mandel6to33
use material, only: &
homogenization_Ngrains, &
mappingHomogenization, &
phaseAt, phasememberAt, &
thermal_typeInstance, &
phase_Nsources, &
phase_source, &
SOURCE_thermal_dissipation_ID, &
SOURCE_thermal_externalheat_ID
use source_thermal_dissipation, only: &
source_thermal_dissipation_getRateAndItsTangent
use source_thermal_externalheat, only: &
source_thermal_externalheat_getRateAndItsTangent
use crystallite, only: &
crystallite_Tstar_v, &
crystallite_Lp
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
T
real(pReal), intent(out) :: &
Tdot, dTdot_dT
real(pReal) :: &
my_Tdot, my_dTdot_dT
integer(pInt) :: &
phase, &
homog, &
offset, &
instance, &
grain, &
source
homog = mappingHomogenization(2,ip,el)
offset = mappingHomogenization(1,ip,el)
instance = thermal_typeInstance(homog)
Tdot = 0.0_pReal
dTdot_dT = 0.0_pReal
do grain = 1, homogenization_Ngrains(homog)
phase = phaseAt(grain,ip,el)
do source = 1, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_thermal_dissipation_ID)
call source_thermal_dissipation_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
crystallite_Tstar_v(1:6,grain,ip,el), &
crystallite_Lp(1:3,1:3,grain,ip,el), &
grain, ip, el)
case (SOURCE_thermal_externalheat_ID)
call source_thermal_externalheat_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
grain, ip, el)
case default
my_Tdot = 0.0_pReal
my_dTdot_dT = 0.0_pReal
end select
Tdot = Tdot + my_Tdot
dTdot_dT = dTdot_dT + my_dTdot_dT
enddo
enddo
Tdot = Tdot/homogenization_Ngrains(homog)
dTdot_dT = dTdot_dT/homogenization_Ngrains(homog)
end subroutine thermal_adiabatic_getSourceAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized specific heat capacity
!--------------------------------------------------------------------------------------------------
function thermal_adiabatic_getSpecificHeat(ip,el)
use lattice, only: &
lattice_specificHeat
use material, only: &
homogenization_Ngrains, &
mappingHomogenization, &
material_phase
use mesh, only: &
mesh_element
use crystallite, only: &
crystallite_push33ToRef
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal) :: &
thermal_adiabatic_getSpecificHeat
integer(pInt) :: &
homog, grain
thermal_adiabatic_getSpecificHeat = 0.0_pReal
homog = mappingHomogenization(2,ip,el)
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
thermal_adiabatic_getSpecificHeat = thermal_adiabatic_getSpecificHeat + &
lattice_specificHeat(material_phase(grain,ip,el))
enddo
thermal_adiabatic_getSpecificHeat = &
thermal_adiabatic_getSpecificHeat/ &
homogenization_Ngrains(mesh_element(3,el))
end function thermal_adiabatic_getSpecificHeat
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized mass density
!--------------------------------------------------------------------------------------------------
function thermal_adiabatic_getMassDensity(ip,el)
use lattice, only: &
lattice_massDensity
use material, only: &
homogenization_Ngrains, &
mappingHomogenization, &
material_phase
use mesh, only: &
mesh_element
use crystallite, only: &
crystallite_push33ToRef
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal) :: &
thermal_adiabatic_getMassDensity
integer(pInt) :: &
homog, grain
thermal_adiabatic_getMassDensity = 0.0_pReal
homog = mappingHomogenization(2,ip,el)
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
thermal_adiabatic_getMassDensity = thermal_adiabatic_getMassDensity + &
lattice_massDensity(material_phase(grain,ip,el))
enddo
thermal_adiabatic_getMassDensity = &
thermal_adiabatic_getMassDensity/ &
homogenization_Ngrains(mesh_element(3,el))
end function thermal_adiabatic_getMassDensity
!--------------------------------------------------------------------------------------------------
!> @brief return array of thermal results
!--------------------------------------------------------------------------------------------------
function thermal_adiabatic_postResults(ip,el)
use material, only: &
mappingHomogenization, &
thermal_typeInstance, &
thermalMapping, &
temperature
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point
el !< element
real(pReal), dimension(thermal_adiabatic_sizePostResults(thermal_typeInstance(mappingHomogenization(2,ip,el)))) :: &
thermal_adiabatic_postResults
integer(pInt) :: &
instance, homog, offset, o, c
homog = mappingHomogenization(2,ip,el)
offset = thermalMapping(homog)%p(ip,el)
instance = thermal_typeInstance(homog)
c = 0_pInt
thermal_adiabatic_postResults = 0.0_pReal
do o = 1_pInt,thermal_adiabatic_Noutput(instance)
select case(thermal_adiabatic_outputID(o,instance))
case (temperature_ID)
thermal_adiabatic_postResults(c+1_pInt) = temperature(homog)%p(offset)
c = c + 1
end select
enddo
end function thermal_adiabatic_postResults
end module thermal_adiabatic

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!--------------------------------------------------------------------------------------------------
! $Id$
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @brief material subroutine for temperature evolution from heat conduction
!> @details to be done
!--------------------------------------------------------------------------------------------------
module thermal_conduction
use prec, only: &
pReal, &
pInt
implicit none
private
integer(pInt), dimension(:), allocatable, public, protected :: &
thermal_conduction_sizePostResults !< cumulative size of post results
integer(pInt), dimension(:,:), allocatable, target, public :: &
thermal_conduction_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
thermal_conduction_output !< name of each post result output
integer(pInt), dimension(:), allocatable, target, public :: &
thermal_conduction_Noutput !< number of outputs per instance of this damage
enum, bind(c)
enumerator :: undefined_ID, &
temperature_ID
end enum
integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
thermal_conduction_outputID !< ID of each post result output
public :: &
thermal_conduction_init, &
thermal_conduction_getSourceAndItsTangent, &
thermal_conduction_getConductivity33, &
thermal_conduction_getSpecificHeat, &
thermal_conduction_getMassDensity, &
thermal_conduction_putTemperatureAndItsRate, &
thermal_conduction_postResults
contains
!--------------------------------------------------------------------------------------------------
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine thermal_conduction_init(fileUnit)
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
use IO, only: &
IO_read, &
IO_lc, &
IO_getTag, &
IO_isBlank, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue, &
IO_intValue, &
IO_warning, &
IO_error, &
IO_timeStamp, &
IO_EOF
use material, only: &
thermal_type, &
thermal_typeInstance, &
homogenization_Noutput, &
THERMAL_conduction_label, &
THERMAL_conduction_ID, &
material_homog, &
mappingHomogenization, &
thermalState, &
thermalMapping, &
thermal_initialT, &
temperature, &
temperatureRate, &
material_partHomogenization
use numerics,only: &
worldrank
implicit none
integer(pInt), intent(in) :: fileUnit
integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: maxNinstance,mySize=0_pInt,section,instance,o
integer(pInt) :: sizeState
integer(pInt) :: NofMyHomog
character(len=65536) :: &
tag = '', &
line = ''
mainProcess: if (worldrank == 0) then
write(6,'(/,a)') ' <<<+- thermal_'//THERMAL_CONDUCTION_label//' init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif mainProcess
maxNinstance = int(count(thermal_type == THERMAL_conduction_ID),pInt)
if (maxNinstance == 0_pInt) return
allocate(thermal_conduction_sizePostResults(maxNinstance), source=0_pInt)
allocate(thermal_conduction_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt)
allocate(thermal_conduction_output (maxval(homogenization_Noutput),maxNinstance))
thermal_conduction_output = ''
allocate(thermal_conduction_outputID (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
allocate(thermal_conduction_Noutput (maxNinstance), source=0_pInt)
rewind(fileUnit)
section = 0_pInt
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partHomogenization)! wind forward to <homogenization>
line = IO_read(fileUnit)
enddo
parsingFile: do while (trim(line) /= IO_EOF) ! read through sections of homog part
line = IO_read(fileUnit)
if (IO_isBlank(line)) cycle ! skip empty lines
if (IO_getTag(line,'<','>') /= '') then ! stop at next part
line = IO_read(fileUnit, .true.) ! reset IO_read
exit
endif
if (IO_getTag(line,'[',']') /= '') then ! next homog section
section = section + 1_pInt ! advance homog section counter
cycle ! skip to next line
endif
if (section > 0_pInt ) then; if (thermal_type(section) == THERMAL_conduction_ID) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
instance = thermal_typeInstance(section) ! which instance of my thermal is present homog
chunkPos = IO_stringPos(line)
tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key
select case(tag)
case ('(output)')
select case(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))
case ('temperature')
thermal_conduction_Noutput(instance) = thermal_conduction_Noutput(instance) + 1_pInt
thermal_conduction_outputID(thermal_conduction_Noutput(instance),instance) = temperature_ID
thermal_conduction_output(thermal_conduction_Noutput(instance),instance) = &
IO_lc(IO_stringValue(line,chunkPos,2_pInt))
end select
end select
endif; endif
enddo parsingFile
initializeInstances: do section = 1_pInt, size(thermal_type)
if (thermal_type(section) == THERMAL_conduction_ID) then
NofMyHomog=count(material_homog==section)
instance = thermal_typeInstance(section)
!--------------------------------------------------------------------------------------------------
! Determine size of postResults array
outputsLoop: do o = 1_pInt,thermal_conduction_Noutput(instance)
select case(thermal_conduction_outputID(o,instance))
case(temperature_ID)
mySize = 1_pInt
end select
if (mySize > 0_pInt) then ! any meaningful output found
thermal_conduction_sizePostResult(o,instance) = mySize
thermal_conduction_sizePostResults(instance) = thermal_conduction_sizePostResults(instance) + mySize
endif
enddo outputsLoop
! allocate state arrays
sizeState = 0_pInt
thermalState(section)%sizeState = sizeState
thermalState(section)%sizePostResults = thermal_conduction_sizePostResults(instance)
allocate(thermalState(section)%state0 (sizeState,NofMyHomog))
allocate(thermalState(section)%subState0(sizeState,NofMyHomog))
allocate(thermalState(section)%state (sizeState,NofMyHomog))
nullify(thermalMapping(section)%p)
thermalMapping(section)%p => mappingHomogenization(1,:,:)
deallocate(temperature (section)%p)
allocate (temperature (section)%p(NofMyHomog), source=thermal_initialT(section))
deallocate(temperatureRate(section)%p)
allocate (temperatureRate(section)%p(NofMyHomog), source=0.0_pReal)
endif
enddo initializeInstances
end subroutine thermal_conduction_init
!--------------------------------------------------------------------------------------------------
!> @brief returns heat generation rate
!--------------------------------------------------------------------------------------------------
subroutine thermal_conduction_getSourceAndItsTangent(Tdot, dTdot_dT, T, ip, el)
use math, only: &
math_Mandel6to33
use material, only: &
homogenization_Ngrains, &
mappingHomogenization, &
phaseAt, phasememberAt, &
thermal_typeInstance, &
phase_Nsources, &
phase_source, &
SOURCE_thermal_dissipation_ID, &
SOURCE_thermal_externalheat_ID
use source_thermal_dissipation, only: &
source_thermal_dissipation_getRateAndItsTangent
use source_thermal_externalheat, only: &
source_thermal_externalheat_getRateAndItsTangent
use crystallite, only: &
crystallite_Tstar_v, &
crystallite_Lp
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
T
real(pReal), intent(out) :: &
Tdot, dTdot_dT
real(pReal) :: &
my_Tdot, my_dTdot_dT
integer(pInt) :: &
phase, &
homog, &
offset, &
instance, &
grain, &
source
homog = mappingHomogenization(2,ip,el)
offset = mappingHomogenization(1,ip,el)
instance = thermal_typeInstance(homog)
Tdot = 0.0_pReal
dTdot_dT = 0.0_pReal
do grain = 1, homogenization_Ngrains(homog)
phase = phaseAt(grain,ip,el)
do source = 1, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_thermal_dissipation_ID)
call source_thermal_dissipation_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
crystallite_Tstar_v(1:6,grain,ip,el), &
crystallite_Lp(1:3,1:3,grain,ip,el), &
grain, ip, el)
case (SOURCE_thermal_externalheat_ID)
call source_thermal_externalheat_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
grain, ip, el)
case default
my_Tdot = 0.0_pReal
my_dTdot_dT = 0.0_pReal
end select
Tdot = Tdot + my_Tdot
dTdot_dT = dTdot_dT + my_dTdot_dT
enddo
enddo
Tdot = Tdot/homogenization_Ngrains(homog)
dTdot_dT = dTdot_dT/homogenization_Ngrains(homog)
end subroutine thermal_conduction_getSourceAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized thermal conductivity in reference configuration
!--------------------------------------------------------------------------------------------------
function thermal_conduction_getConductivity33(ip,el)
use lattice, only: &
lattice_thermalConductivity33
use material, only: &
homogenization_Ngrains, &
mappingHomogenization, &
material_phase
use mesh, only: &
mesh_element
use crystallite, only: &
crystallite_push33ToRef
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), dimension(3,3) :: &
thermal_conduction_getConductivity33
integer(pInt) :: &
homog, &
grain
homog = mappingHomogenization(2,ip,el)
thermal_conduction_getConductivity33 = 0.0_pReal
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
thermal_conduction_getConductivity33 = thermal_conduction_getConductivity33 + &
crystallite_push33ToRef(grain,ip,el,lattice_thermalConductivity33(:,:,material_phase(grain,ip,el)))
enddo
thermal_conduction_getConductivity33 = &
thermal_conduction_getConductivity33/ &
homogenization_Ngrains(mesh_element(3,el))
end function thermal_conduction_getConductivity33
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized specific heat capacity
!--------------------------------------------------------------------------------------------------
function thermal_conduction_getSpecificHeat(ip,el)
use lattice, only: &
lattice_specificHeat
use material, only: &
homogenization_Ngrains, &
mappingHomogenization, &
material_phase
use mesh, only: &
mesh_element
use crystallite, only: &
crystallite_push33ToRef
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal) :: &
thermal_conduction_getSpecificHeat
integer(pInt) :: &
homog, grain
thermal_conduction_getSpecificHeat = 0.0_pReal
homog = mappingHomogenization(2,ip,el)
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
thermal_conduction_getSpecificHeat = thermal_conduction_getSpecificHeat + &
lattice_specificHeat(material_phase(grain,ip,el))
enddo
thermal_conduction_getSpecificHeat = &
thermal_conduction_getSpecificHeat/ &
homogenization_Ngrains(mesh_element(3,el))
end function thermal_conduction_getSpecificHeat
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized mass density
!--------------------------------------------------------------------------------------------------
function thermal_conduction_getMassDensity(ip,el)
use lattice, only: &
lattice_massDensity
use material, only: &
homogenization_Ngrains, &
mappingHomogenization, &
material_phase
use mesh, only: &
mesh_element
use crystallite, only: &
crystallite_push33ToRef
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal) :: &
thermal_conduction_getMassDensity
integer(pInt) :: &
homog, grain
thermal_conduction_getMassDensity = 0.0_pReal
homog = mappingHomogenization(2,ip,el)
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
thermal_conduction_getMassDensity = thermal_conduction_getMassDensity + &
lattice_massDensity(material_phase(grain,ip,el))
enddo
thermal_conduction_getMassDensity = &
thermal_conduction_getMassDensity/ &
homogenization_Ngrains(mesh_element(3,el))
end function thermal_conduction_getMassDensity
!--------------------------------------------------------------------------------------------------
!> @brief updates thermal state with solution from heat conduction PDE
!--------------------------------------------------------------------------------------------------
subroutine thermal_conduction_putTemperatureAndItsRate(T,Tdot,ip,el)
use material, only: &
mappingHomogenization, &
temperature, &
temperatureRate, &
thermalMapping
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
T, &
Tdot
integer(pInt) :: &
homog, &
offset
homog = mappingHomogenization(2,ip,el)
offset = thermalMapping(homog)%p(ip,el)
temperature (homog)%p(offset) = T
temperatureRate(homog)%p(offset) = Tdot
end subroutine thermal_conduction_putTemperatureAndItsRate
!--------------------------------------------------------------------------------------------------
!> @brief return array of thermal results
!--------------------------------------------------------------------------------------------------
function thermal_conduction_postResults(ip,el)
use material, only: &
mappingHomogenization, &
thermal_typeInstance, &
temperature, &
thermalMapping
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point
el !< element
real(pReal), dimension(thermal_conduction_sizePostResults(thermal_typeInstance(mappingHomogenization(2,ip,el)))) :: &
thermal_conduction_postResults
integer(pInt) :: &
instance, homog, offset, o, c
homog = mappingHomogenization(2,ip,el)
offset = thermalMapping(homog)%p(ip,el)
instance = thermal_typeInstance(homog)
c = 0_pInt
thermal_conduction_postResults = 0.0_pReal
do o = 1_pInt,thermal_conduction_Noutput(instance)
select case(thermal_conduction_outputID(o,instance))
case (temperature_ID)
thermal_conduction_postResults(c+1_pInt) = temperature(homog)%p(offset)
c = c + 1
end select
enddo
end function thermal_conduction_postResults
end module thermal_conduction

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!--------------------------------------------------------------------------------------------------
! $Id$
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @brief material subroutine for isothermal temperature field
!--------------------------------------------------------------------------------------------------
module thermal_isothermal
implicit none
private
public :: &
thermal_isothermal_init
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields, reads information from material configuration file
!--------------------------------------------------------------------------------------------------
subroutine thermal_isothermal_init()
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
use prec, only: &
pReal, &
pInt
use IO, only: &
IO_timeStamp
use material
use numerics, only: &
worldrank
implicit none
integer(pInt) :: &
homog, &
NofMyHomog, &
sizeState
mainProcess: if (worldrank == 0) then
write(6,'(/,a)') ' <<<+- thermal_'//THERMAL_isothermal_label//' init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif mainProcess
initializeInstances: do homog = 1_pInt, material_Nhomogenization
myhomog: if (thermal_type(homog) == THERMAL_isothermal_ID) then
NofMyHomog = count(material_homog == homog)
sizeState = 0_pInt
thermalState(homog)%sizeState = sizeState
thermalState(homog)%sizePostResults = sizeState
allocate(thermalState(homog)%state0 (sizeState,NofMyHomog), source=0.0_pReal)
allocate(thermalState(homog)%subState0(sizeState,NofMyHomog), source=0.0_pReal)
allocate(thermalState(homog)%state (sizeState,NofMyHomog), source=0.0_pReal)
deallocate(temperature (homog)%p)
allocate (temperature (homog)%p(1), source=thermal_initialT(homog))
deallocate(temperatureRate(homog)%p)
allocate (temperatureRate(homog)%p(1), source=0.0_pReal)
endif myhomog
enddo initializeInstances
end subroutine thermal_isothermal_init
end module thermal_isothermal

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# group source file
set (VACANCYFLUX "vacancyflux_isoconc"
"vacancyflux_isochempot"
"vacancyflux_cahnhilliard"
)
# compiler as module
foreach (p ${VACANCYFLUX})
add_library (${p} MODULE "${p}.f90")
endforeach (p)

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!--------------------------------------------------------------------------------------------------
! $Id$
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @brief material subroutine for conservative transport of vacancy concentration field
!> @details to be done
!--------------------------------------------------------------------------------------------------
module vacancyflux_cahnhilliard
use prec, only: &
pReal, &
pInt, &
p_vec
implicit none
private
integer(pInt), dimension(:), allocatable, public, protected :: &
vacancyflux_cahnhilliard_sizePostResults !< cumulative size of post results
integer(pInt), dimension(:,:), allocatable, target, public :: &
vacancyflux_cahnhilliard_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
vacancyflux_cahnhilliard_output !< name of each post result output
integer(pInt), dimension(:), allocatable, target, public :: &
vacancyflux_cahnhilliard_Noutput !< number of outputs per instance of this damage
real(pReal), dimension(:), allocatable, private :: &
vacancyflux_cahnhilliard_flucAmplitude
type(p_vec), dimension(:), allocatable, private :: &
vacancyflux_cahnhilliard_thermalFluc
real(pReal), parameter, private :: &
kB = 1.3806488e-23_pReal !< Boltzmann constant in J/Kelvin
enum, bind(c)
enumerator :: undefined_ID, &
vacancyConc_ID
end enum
integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
vacancyflux_cahnhilliard_outputID !< ID of each post result output
public :: &
vacancyflux_cahnhilliard_init, &
vacancyflux_cahnhilliard_getSourceAndItsTangent, &
vacancyflux_cahnhilliard_getMobility33, &
vacancyflux_cahnhilliard_getDiffusion33, &
vacancyflux_cahnhilliard_getChemPotAndItsTangent, &
vacancyflux_cahnhilliard_putVacancyConcAndItsRate, &
vacancyflux_cahnhilliard_postResults
private :: &
vacancyflux_cahnhilliard_getFormationEnergy, &
vacancyflux_cahnhilliard_getEntropicCoeff, &
vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent
contains
!--------------------------------------------------------------------------------------------------
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine vacancyflux_cahnhilliard_init(fileUnit)
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
use IO, only: &
IO_read, &
IO_lc, &
IO_getTag, &
IO_isBlank, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue, &
IO_intValue, &
IO_warning, &
IO_error, &
IO_timeStamp, &
IO_EOF
use material, only: &
vacancyflux_type, &
vacancyflux_typeInstance, &
homogenization_Noutput, &
VACANCYFLUX_cahnhilliard_label, &
VACANCYFLUX_cahnhilliard_ID, &
material_homog, &
mappingHomogenization, &
vacancyfluxState, &
vacancyfluxMapping, &
vacancyConc, &
vacancyConcRate, &
vacancyflux_initialCv, &
material_partHomogenization, &
material_partPhase
use numerics,only: &
worldrank
implicit none
integer(pInt), intent(in) :: fileUnit
integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: maxNinstance,mySize=0_pInt,section,instance,o,offset
integer(pInt) :: sizeState
integer(pInt) :: NofMyHomog
character(len=65536) :: &
tag = '', &
line = ''
mainProcess: if (worldrank == 0) then
write(6,'(/,a)') ' <<<+- vacancyflux_'//VACANCYFLUX_cahnhilliard_label//' init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif mainProcess
maxNinstance = int(count(vacancyflux_type == VACANCYFLUX_cahnhilliard_ID),pInt)
if (maxNinstance == 0_pInt) return
allocate(vacancyflux_cahnhilliard_sizePostResults(maxNinstance), source=0_pInt)
allocate(vacancyflux_cahnhilliard_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt)
allocate(vacancyflux_cahnhilliard_output (maxval(homogenization_Noutput),maxNinstance))
vacancyflux_cahnhilliard_output = ''
allocate(vacancyflux_cahnhilliard_outputID (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
allocate(vacancyflux_cahnhilliard_Noutput (maxNinstance), source=0_pInt)
allocate(vacancyflux_cahnhilliard_flucAmplitude (maxNinstance))
allocate(vacancyflux_cahnhilliard_thermalFluc (maxNinstance))
rewind(fileUnit)
section = 0_pInt
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partHomogenization)! wind forward to <homogenization>
line = IO_read(fileUnit)
enddo
parsingHomog: do while (trim(line) /= IO_EOF) ! read through sections of homog part
line = IO_read(fileUnit)
if (IO_isBlank(line)) cycle ! skip empty lines
if (IO_getTag(line,'<','>') /= '') then ! stop at next part
line = IO_read(fileUnit, .true.) ! reset IO_read
exit
endif
if (IO_getTag(line,'[',']') /= '') then ! next homog section
section = section + 1_pInt ! advance homog section counter
cycle ! skip to next line
endif
if (section > 0_pInt ) then; if (vacancyflux_type(section) == VACANCYFLUX_cahnhilliard_ID) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
instance = vacancyflux_typeInstance(section) ! which instance of my vacancyflux is present homog
chunkPos = IO_stringPos(line)
tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key
select case(tag)
case ('(output)')
select case(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))
case ('vacancyconc')
vacancyflux_cahnhilliard_Noutput(instance) = vacancyflux_cahnhilliard_Noutput(instance) + 1_pInt
vacancyflux_cahnhilliard_outputID(vacancyflux_cahnhilliard_Noutput(instance),instance) = vacancyConc_ID
vacancyflux_cahnhilliard_output(vacancyflux_cahnhilliard_Noutput(instance),instance) = &
IO_lc(IO_stringValue(line,chunkPos,2_pInt))
end select
case ('vacancyflux_flucamplitude')
vacancyflux_cahnhilliard_flucAmplitude(instance) = IO_floatValue(line,chunkPos,2_pInt)
end select
endif; endif
enddo parsingHomog
initializeInstances: do section = 1_pInt, size(vacancyflux_type)
if (vacancyflux_type(section) == VACANCYFLUX_cahnhilliard_ID) then
NofMyHomog=count(material_homog==section)
instance = vacancyflux_typeInstance(section)
!--------------------------------------------------------------------------------------------------
! Determine size of postResults array
outputsLoop: do o = 1_pInt,vacancyflux_cahnhilliard_Noutput(instance)
select case(vacancyflux_cahnhilliard_outputID(o,instance))
case(vacancyConc_ID)
mySize = 1_pInt
end select
if (mySize > 0_pInt) then ! any meaningful output found
vacancyflux_cahnhilliard_sizePostResult(o,instance) = mySize
vacancyflux_cahnhilliard_sizePostResults(instance) = vacancyflux_cahnhilliard_sizePostResults(instance) + mySize
endif
enddo outputsLoop
! allocate state arrays
sizeState = 0_pInt
vacancyfluxState(section)%sizeState = sizeState
vacancyfluxState(section)%sizePostResults = vacancyflux_cahnhilliard_sizePostResults(instance)
allocate(vacancyfluxState(section)%state0 (sizeState,NofMyHomog))
allocate(vacancyfluxState(section)%subState0(sizeState,NofMyHomog))
allocate(vacancyfluxState(section)%state (sizeState,NofMyHomog))
allocate(vacancyflux_cahnhilliard_thermalFluc(instance)%p(NofMyHomog))
do offset = 1_pInt, NofMyHomog
call random_number(vacancyflux_cahnhilliard_thermalFluc(instance)%p(offset))
vacancyflux_cahnhilliard_thermalFluc(instance)%p(offset) = &
1.0_pReal - &
vacancyflux_cahnhilliard_flucAmplitude(instance)* &
(vacancyflux_cahnhilliard_thermalFluc(instance)%p(offset) - 0.5_pReal)
enddo
nullify(vacancyfluxMapping(section)%p)
vacancyfluxMapping(section)%p => mappingHomogenization(1,:,:)
deallocate(vacancyConc (section)%p)
allocate (vacancyConc (section)%p(NofMyHomog), source=vacancyflux_initialCv(section))
deallocate(vacancyConcRate(section)%p)
allocate (vacancyConcRate(section)%p(NofMyHomog), source=0.0_pReal)
endif
enddo initializeInstances
end subroutine vacancyflux_cahnhilliard_init
!--------------------------------------------------------------------------------------------------
!> @brief calculates homogenized vacancy driving forces
!--------------------------------------------------------------------------------------------------
subroutine vacancyflux_cahnhilliard_getSourceAndItsTangent(CvDot, dCvDot_dCv, Cv, ip, el)
use material, only: &
homogenization_Ngrains, &
mappingHomogenization, &
phaseAt, phasememberAt, &
phase_source, &
phase_Nsources, &
SOURCE_vacancy_phenoplasticity_ID, &
SOURCE_vacancy_irradiation_ID, &
SOURCE_vacancy_thermalfluc_ID
use source_vacancy_phenoplasticity, only: &
source_vacancy_phenoplasticity_getRateAndItsTangent
use source_vacancy_irradiation, only: &
source_vacancy_irradiation_getRateAndItsTangent
use source_vacancy_thermalfluc, only: &
source_vacancy_thermalfluc_getRateAndItsTangent
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
Cv
integer(pInt) :: &
phase, &
grain, &
source
real(pReal) :: &
CvDot, dCvDot_dCv, localCvDot, dLocalCvDot_dCv
CvDot = 0.0_pReal
dCvDot_dCv = 0.0_pReal
do grain = 1, homogenization_Ngrains(mappingHomogenization(2,ip,el))
phase = phaseAt(grain,ip,el)
do source = 1_pInt, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_vacancy_phenoplasticity_ID)
call source_vacancy_phenoplasticity_getRateAndItsTangent (localCvDot, dLocalCvDot_dCv, grain, ip, el)
case (SOURCE_vacancy_irradiation_ID)
call source_vacancy_irradiation_getRateAndItsTangent (localCvDot, dLocalCvDot_dCv, grain, ip, el)
case (SOURCE_vacancy_thermalfluc_ID)
call source_vacancy_thermalfluc_getRateAndItsTangent(localCvDot, dLocalCvDot_dCv, grain, ip, el)
end select
CvDot = CvDot + localCvDot
dCvDot_dCv = dCvDot_dCv + dLocalCvDot_dCv
enddo
enddo
CvDot = CvDot/homogenization_Ngrains(mappingHomogenization(2,ip,el))
dCvDot_dCv = dCvDot_dCv/homogenization_Ngrains(mappingHomogenization(2,ip,el))
end subroutine vacancyflux_cahnhilliard_getSourceAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized vacancy mobility tensor in reference configuration
!--------------------------------------------------------------------------------------------------
function vacancyflux_cahnhilliard_getMobility33(ip,el)
use lattice, only: &
lattice_vacancyfluxMobility33
use material, only: &
homogenization_Ngrains, &
material_phase
use mesh, only: &
mesh_element
use crystallite, only: &
crystallite_push33ToRef
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), dimension(3,3) :: &
vacancyflux_cahnhilliard_getMobility33
integer(pInt) :: &
grain
vacancyflux_cahnhilliard_getMobility33 = 0.0_pReal
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
vacancyflux_cahnhilliard_getMobility33 = vacancyflux_cahnhilliard_getMobility33 + &
crystallite_push33ToRef(grain,ip,el,lattice_vacancyfluxMobility33(:,:,material_phase(grain,ip,el)))
enddo
vacancyflux_cahnhilliard_getMobility33 = &
vacancyflux_cahnhilliard_getMobility33/ &
homogenization_Ngrains(mesh_element(3,el))
end function vacancyflux_cahnhilliard_getMobility33
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized vacancy diffusion tensor in reference configuration
!--------------------------------------------------------------------------------------------------
function vacancyflux_cahnhilliard_getDiffusion33(ip,el)
use lattice, only: &
lattice_vacancyfluxDiffusion33
use material, only: &
homogenization_Ngrains, &
material_phase
use mesh, only: &
mesh_element
use crystallite, only: &
crystallite_push33ToRef
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), dimension(3,3) :: &
vacancyflux_cahnhilliard_getDiffusion33
integer(pInt) :: &
grain
vacancyflux_cahnhilliard_getDiffusion33 = 0.0_pReal
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
vacancyflux_cahnhilliard_getDiffusion33 = vacancyflux_cahnhilliard_getDiffusion33 + &
crystallite_push33ToRef(grain,ip,el,lattice_vacancyfluxDiffusion33(:,:,material_phase(grain,ip,el)))
enddo
vacancyflux_cahnhilliard_getDiffusion33 = &
vacancyflux_cahnhilliard_getDiffusion33/ &
homogenization_Ngrains(mesh_element(3,el))
end function vacancyflux_cahnhilliard_getDiffusion33
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized vacancy formation energy
!--------------------------------------------------------------------------------------------------
real(pReal) function vacancyflux_cahnhilliard_getFormationEnergy(ip,el)
use lattice, only: &
lattice_vacancyFormationEnergy, &
lattice_vacancyVol, &
lattice_vacancySurfaceEnergy
use material, only: &
homogenization_Ngrains, &
material_phase
use mesh, only: &
mesh_element
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
integer(pInt) :: &
grain
vacancyflux_cahnhilliard_getFormationEnergy = 0.0_pReal
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
vacancyflux_cahnhilliard_getFormationEnergy = vacancyflux_cahnhilliard_getFormationEnergy + &
lattice_vacancyFormationEnergy(material_phase(grain,ip,el))/ &
lattice_vacancyVol(material_phase(grain,ip,el))/ &
lattice_vacancySurfaceEnergy(material_phase(grain,ip,el))
enddo
vacancyflux_cahnhilliard_getFormationEnergy = &
vacancyflux_cahnhilliard_getFormationEnergy/ &
homogenization_Ngrains(mesh_element(3,el))
end function vacancyflux_cahnhilliard_getFormationEnergy
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized vacancy entropy coefficient
!--------------------------------------------------------------------------------------------------
real(pReal) function vacancyflux_cahnhilliard_getEntropicCoeff(ip,el)
use lattice, only: &
lattice_vacancyVol, &
lattice_vacancySurfaceEnergy
use material, only: &
homogenization_Ngrains, &
material_homog, &
material_phase, &
temperature, &
thermalMapping
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
integer(pInt) :: &
grain
vacancyflux_cahnhilliard_getEntropicCoeff = 0.0_pReal
do grain = 1, homogenization_Ngrains(material_homog(ip,el))
vacancyflux_cahnhilliard_getEntropicCoeff = vacancyflux_cahnhilliard_getEntropicCoeff + &
kB/ &
lattice_vacancyVol(material_phase(grain,ip,el))/ &
lattice_vacancySurfaceEnergy(material_phase(grain,ip,el))
enddo
vacancyflux_cahnhilliard_getEntropicCoeff = &
vacancyflux_cahnhilliard_getEntropicCoeff* &
temperature(material_homog(ip,el))%p(thermalMapping(material_homog(ip,el))%p(ip,el))/ &
homogenization_Ngrains(material_homog(ip,el))
end function vacancyflux_cahnhilliard_getEntropicCoeff
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized kinematic contribution to chemical potential
!--------------------------------------------------------------------------------------------------
subroutine vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_dCv, Cv, ip, el)
use lattice, only: &
lattice_vacancySurfaceEnergy
use material, only: &
homogenization_Ngrains, &
material_homog, &
phase_kinematics, &
phase_Nkinematics, &
material_phase, &
KINEMATICS_vacancy_strain_ID
use crystallite, only: &
crystallite_Tstar_v, &
crystallite_Fi0, &
crystallite_Fi
use kinematics_vacancy_strain, only: &
kinematics_vacancy_strain_ChemPotAndItsTangent
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
Cv
real(pReal), intent(out) :: &
KPot, dKPot_dCv
real(pReal) :: &
my_KPot, my_dKPot_dCv
integer(pInt) :: &
grain, kinematics
KPot = 0.0_pReal
dKPot_dCv = 0.0_pReal
do grain = 1_pInt,homogenization_Ngrains(material_homog(ip,el))
do kinematics = 1_pInt, phase_Nkinematics(material_phase(grain,ip,el))
select case (phase_kinematics(kinematics,material_phase(grain,ip,el)))
case (KINEMATICS_vacancy_strain_ID)
call kinematics_vacancy_strain_ChemPotAndItsTangent(my_KPot, my_dKPot_dCv, &
crystallite_Tstar_v(1:6,grain,ip,el), &
crystallite_Fi0(1:3,1:3,grain,ip,el), &
crystallite_Fi (1:3,1:3,grain,ip,el), &
grain,ip, el)
case default
my_KPot = 0.0_pReal
my_dKPot_dCv = 0.0_pReal
end select
KPot = KPot + my_KPot/lattice_vacancySurfaceEnergy(material_phase(grain,ip,el))
dKPot_dCv = dKPot_dCv + my_dKPot_dCv/lattice_vacancySurfaceEnergy(material_phase(grain,ip,el))
enddo
enddo
KPot = KPot/homogenization_Ngrains(material_homog(ip,el))
dKPot_dCv = dKPot_dCv/homogenization_Ngrains(material_homog(ip,el))
end subroutine vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief returns homogenized chemical potential and its tangent
!--------------------------------------------------------------------------------------------------
subroutine vacancyflux_cahnhilliard_getChemPotAndItsTangent(ChemPot,dChemPot_dCv,Cv,ip,el)
use numerics, only: &
vacancyBoundPenalty, &
vacancyPolyOrder
use material, only: &
mappingHomogenization, &
vacancyflux_typeInstance, &
porosity, &
porosityMapping
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
Cv
real(pReal), intent(out) :: &
ChemPot, &
dChemPot_dCv
real(pReal) :: &
VoidPhaseFrac, kBT, KPot, dKPot_dCv
integer(pInt) :: &
homog, o
homog = mappingHomogenization(2,ip,el)
VoidPhaseFrac = porosity(homog)%p(porosityMapping(homog)%p(ip,el))
kBT = vacancyflux_cahnhilliard_getEntropicCoeff(ip,el)
ChemPot = vacancyflux_cahnhilliard_getFormationEnergy(ip,el)
dChemPot_dCv = 0.0_pReal
do o = 1_pInt, vacancyPolyOrder
ChemPot = ChemPot + kBT*((2.0_pReal*Cv - 1.0_pReal)**real(2_pInt*o-1_pInt,pReal))/ &
real(2_pInt*o-1_pInt,pReal)
dChemPot_dCv = dChemPot_dCv + 2.0_pReal*kBT*(2.0_pReal*Cv - 1.0_pReal)**real(2_pInt*o-2_pInt,pReal)
enddo
ChemPot = VoidPhaseFrac*VoidPhaseFrac*ChemPot &
- 2.0_pReal*(1.0_pReal - Cv)*(1.0_pReal - VoidPhaseFrac)*(1.0_pReal - VoidPhaseFrac)
dChemPot_dCv = VoidPhaseFrac*VoidPhaseFrac*dChemPot_dCv &
+ 2.0_pReal*(1.0_pReal - VoidPhaseFrac)*(1.0_pReal - VoidPhaseFrac)
call vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_dCv, Cv, ip, el)
ChemPot = ChemPot + KPot
dChemPot_dCv = dChemPot_dCv + dKPot_dCv
if (Cv < 0.0_pReal) then
ChemPot = ChemPot - 3.0_pReal*vacancyBoundPenalty*Cv*Cv
dChemPot_dCv = dChemPot_dCv - 6.0_pReal*vacancyBoundPenalty*Cv
elseif (Cv > 1.0_pReal) then
ChemPot = ChemPot + 3.0_pReal*vacancyBoundPenalty*(1.0_pReal - Cv)*(1.0_pReal - Cv)
dChemPot_dCv = dChemPot_dCv - 6.0_pReal*vacancyBoundPenalty*(1.0_pReal - Cv)
endif
ChemPot = ChemPot* &
vacancyflux_cahnhilliard_thermalFluc(vacancyflux_typeInstance(homog))%p(mappingHomogenization(1,ip,el))
dChemPot_dCv = dChemPot_dCv* &
vacancyflux_cahnhilliard_thermalFluc(vacancyflux_typeInstance(homog))%p(mappingHomogenization(1,ip,el))
end subroutine vacancyflux_cahnhilliard_getChemPotAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief updated vacancy concentration and its rate with solution from transport PDE
!--------------------------------------------------------------------------------------------------
subroutine vacancyflux_cahnhilliard_putVacancyConcAndItsRate(Cv,Cvdot,ip,el)
use material, only: &
mappingHomogenization, &
vacancyConc, &
vacancyConcRate, &
vacancyfluxMapping
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
Cv, &
Cvdot
integer(pInt) :: &
homog, &
offset
homog = mappingHomogenization(2,ip,el)
offset = vacancyfluxMapping(homog)%p(ip,el)
vacancyConc (homog)%p(offset) = Cv
vacancyConcRate(homog)%p(offset) = Cvdot
end subroutine vacancyflux_cahnhilliard_putVacancyConcAndItsRate
!--------------------------------------------------------------------------------------------------
!> @brief return array of vacancy transport results
!--------------------------------------------------------------------------------------------------
function vacancyflux_cahnhilliard_postResults(ip,el)
use material, only: &
mappingHomogenization, &
vacancyflux_typeInstance, &
vacancyConc, &
vacancyfluxMapping
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point
el !< element
real(pReal), dimension(vacancyflux_cahnhilliard_sizePostResults(vacancyflux_typeInstance(mappingHomogenization(2,ip,el)))) :: &
vacancyflux_cahnhilliard_postResults
integer(pInt) :: &
instance, homog, offset, o, c
homog = mappingHomogenization(2,ip,el)
offset = vacancyfluxMapping(homog)%p(ip,el)
instance = vacancyflux_typeInstance(homog)
c = 0_pInt
vacancyflux_cahnhilliard_postResults = 0.0_pReal
do o = 1_pInt,vacancyflux_cahnhilliard_Noutput(instance)
select case(vacancyflux_cahnhilliard_outputID(o,instance))
case (vacancyConc_ID)
vacancyflux_cahnhilliard_postResults(c+1_pInt) = vacancyConc(homog)%p(offset)
c = c + 1
end select
enddo
end function vacancyflux_cahnhilliard_postResults
end module vacancyflux_cahnhilliard

329
code/vacancyflux/vacancyflux_isochempot.f90 Normal file
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@ -0,0 +1,329 @@
!--------------------------------------------------------------------------------------------------
! $Id$
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @brief material subroutine for locally evolving vacancy concentration
!> @details to be done
!--------------------------------------------------------------------------------------------------
module vacancyflux_isochempot
use prec, only: &
pReal, &
pInt
implicit none
private
integer(pInt), dimension(:), allocatable, public, protected :: &
vacancyflux_isochempot_sizePostResults !< cumulative size of post results
integer(pInt), dimension(:,:), allocatable, target, public :: &
vacancyflux_isochempot_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
vacancyflux_isochempot_output !< name of each post result output
integer(pInt), dimension(:), allocatable, target, public :: &
vacancyflux_isochempot_Noutput !< number of outputs per instance of this damage
enum, bind(c)
enumerator :: undefined_ID, &
vacancyconc_ID
end enum
integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
vacancyflux_isochempot_outputID !< ID of each post result output
public :: &
vacancyflux_isochempot_init, &
vacancyflux_isochempot_updateState, &
vacancyflux_isochempot_getSourceAndItsTangent, &
vacancyflux_isochempot_postResults
contains
!--------------------------------------------------------------------------------------------------
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine vacancyflux_isochempot_init(fileUnit)
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
use IO, only: &
IO_read, &
IO_lc, &
IO_getTag, &
IO_isBlank, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue, &
IO_intValue, &
IO_warning, &
IO_error, &
IO_timeStamp, &
IO_EOF
use material, only: &
vacancyflux_type, &
vacancyflux_typeInstance, &
homogenization_Noutput, &
VACANCYFLUX_isochempot_label, &
VACANCYFLUX_isochempot_ID, &
material_homog, &
mappingHomogenization, &
vacancyfluxState, &
vacancyfluxMapping, &
vacancyConc, &
vacancyConcRate, &
vacancyflux_initialCv, &
material_partHomogenization
use numerics,only: &
worldrank
implicit none
integer(pInt), intent(in) :: fileUnit
integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: maxNinstance,mySize=0_pInt,section,instance,o
integer(pInt) :: sizeState
integer(pInt) :: NofMyHomog
character(len=65536) :: &
tag = '', &
line = ''
mainProcess: if (worldrank == 0) then
write(6,'(/,a)') ' <<<+- vacancyflux_'//VACANCYFLUX_isochempot_label//' init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif mainProcess
maxNinstance = int(count(vacancyflux_type == VACANCYFLUX_isochempot_ID),pInt)
if (maxNinstance == 0_pInt) return
allocate(vacancyflux_isochempot_sizePostResults(maxNinstance), source=0_pInt)
allocate(vacancyflux_isochempot_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt)
allocate(vacancyflux_isochempot_output (maxval(homogenization_Noutput),maxNinstance))
vacancyflux_isochempot_output = ''
allocate(vacancyflux_isochempot_outputID (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
allocate(vacancyflux_isochempot_Noutput (maxNinstance), source=0_pInt)
rewind(fileUnit)
section = 0_pInt
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partHomogenization)! wind forward to <homogenization>
line = IO_read(fileUnit)
enddo
parsingFile: do while (trim(line) /= IO_EOF) ! read through sections of homog part
line = IO_read(fileUnit)
if (IO_isBlank(line)) cycle ! skip empty lines
if (IO_getTag(line,'<','>') /= '') then ! stop at next part
line = IO_read(fileUnit, .true.) ! reset IO_read
exit
endif
if (IO_getTag(line,'[',']') /= '') then ! next homog section
section = section + 1_pInt ! advance homog section counter
cycle ! skip to next line
endif
if (section > 0_pInt ) then; if (vacancyflux_type(section) == VACANCYFLUX_isochempot_ID) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
instance = vacancyflux_typeInstance(section) ! which instance of my vacancyflux is present homog
chunkPos = IO_stringPos(line)
tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key
select case(tag)
case ('(output)')
select case(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))
case ('vacancyconc')
vacancyflux_isochempot_Noutput(instance) = vacancyflux_isochempot_Noutput(instance) + 1_pInt
vacancyflux_isochempot_outputID(vacancyflux_isochempot_Noutput(instance),instance) = vacancyconc_ID
vacancyflux_isochempot_output(vacancyflux_isochempot_Noutput(instance),instance) = &
IO_lc(IO_stringValue(line,chunkPos,2_pInt))
end select
end select
endif; endif
enddo parsingFile
initializeInstances: do section = 1_pInt, size(vacancyflux_type)
if (vacancyflux_type(section) == VACANCYFLUX_isochempot_ID) then
NofMyHomog=count(material_homog==section)
instance = vacancyflux_typeInstance(section)
!--------------------------------------------------------------------------------------------------
! Determine size of postResults array
outputsLoop: do o = 1_pInt,vacancyflux_isochempot_Noutput(instance)
select case(vacancyflux_isochempot_outputID(o,instance))
case(vacancyconc_ID)
mySize = 1_pInt
end select
if (mySize > 0_pInt) then ! any meaningful output found
vacancyflux_isochempot_sizePostResult(o,instance) = mySize
vacancyflux_isochempot_sizePostResults(instance) = vacancyflux_isochempot_sizePostResults(instance) + mySize
endif
enddo outputsLoop
! allocate state arrays
sizeState = 1_pInt
vacancyfluxState(section)%sizeState = sizeState
vacancyfluxState(section)%sizePostResults = vacancyflux_isochempot_sizePostResults(instance)
allocate(vacancyfluxState(section)%state0 (sizeState,NofMyHomog), source=vacancyflux_initialCv(section))
allocate(vacancyfluxState(section)%subState0(sizeState,NofMyHomog), source=vacancyflux_initialCv(section))
allocate(vacancyfluxState(section)%state (sizeState,NofMyHomog), source=vacancyflux_initialCv(section))
nullify(vacancyfluxMapping(section)%p)
vacancyfluxMapping(section)%p => mappingHomogenization(1,:,:)
deallocate(vacancyConc(section)%p)
vacancyConc(section)%p => vacancyfluxState(section)%state(1,:)
deallocate(vacancyConcRate(section)%p)
allocate(vacancyConcRate(section)%p(NofMyHomog), source=0.0_pReal)
endif
enddo initializeInstances
end subroutine vacancyflux_isochempot_init
!--------------------------------------------------------------------------------------------------
!> @brief calculates change in vacancy concentration based on local vacancy generation model
!--------------------------------------------------------------------------------------------------
function vacancyflux_isochempot_updateState(subdt, ip, el)
use numerics, only: &
err_vacancyflux_tolAbs, &
err_vacancyflux_tolRel
use material, only: &
mappingHomogenization, &
vacancyflux_typeInstance, &
vacancyfluxState, &
vacancyConc, &
vacancyConcRate, &
vacancyfluxMapping
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
subdt
logical, dimension(2) :: &
vacancyflux_isochempot_updateState
integer(pInt) :: &
homog, &
offset, &
instance
real(pReal) :: &
Cv, Cvdot, dCvDot_dCv
homog = mappingHomogenization(2,ip,el)
offset = mappingHomogenization(1,ip,el)
instance = vacancyflux_typeInstance(homog)
Cv = vacancyfluxState(homog)%subState0(1,offset)
call vacancyflux_isochempot_getSourceAndItsTangent(CvDot, dCvDot_dCv, Cv, ip, el)
Cv = Cv + subdt*Cvdot
vacancyflux_isochempot_updateState = [ abs(Cv - vacancyfluxState(homog)%state(1,offset)) &
<= err_vacancyflux_tolAbs &
.or. abs(Cv - vacancyfluxState(homog)%state(1,offset)) &
<= err_vacancyflux_tolRel*abs(vacancyfluxState(homog)%state(1,offset)), &
.true.]
vacancyConc (homog)%p(vacancyfluxMapping(homog)%p(ip,el)) = Cv
vacancyConcRate(homog)%p(vacancyfluxMapping(homog)%p(ip,el)) = &
(vacancyfluxState(homog)%state(1,offset) - vacancyfluxState(homog)%subState0(1,offset))/(subdt+tiny(0.0_pReal))
end function vacancyflux_isochempot_updateState
!--------------------------------------------------------------------------------------------------
!> @brief calculates homogenized vacancy driving forces
!--------------------------------------------------------------------------------------------------
subroutine vacancyflux_isochempot_getSourceAndItsTangent(CvDot, dCvDot_dCv, Cv, ip, el)
use material, only: &
homogenization_Ngrains, &
mappingHomogenization, &
phaseAt, phasememberAt, &
phase_source, &
phase_Nsources, &
SOURCE_vacancy_phenoplasticity_ID, &
SOURCE_vacancy_irradiation_ID, &
SOURCE_vacancy_thermalfluc_ID
use source_vacancy_phenoplasticity, only: &
source_vacancy_phenoplasticity_getRateAndItsTangent
use source_vacancy_irradiation, only: &
source_vacancy_irradiation_getRateAndItsTangent
use source_vacancy_thermalfluc, only: &
source_vacancy_thermalfluc_getRateAndItsTangent
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
Cv
integer(pInt) :: &
phase, &
grain, &
source
real(pReal) :: &
CvDot, dCvDot_dCv, localCvDot, dLocalCvDot_dCv
CvDot = 0.0_pReal
dCvDot_dCv = 0.0_pReal
do grain = 1, homogenization_Ngrains(mappingHomogenization(2,ip,el))
phase = phaseAt(grain,ip,el)
do source = 1_pInt, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_vacancy_phenoplasticity_ID)
call source_vacancy_phenoplasticity_getRateAndItsTangent (localCvDot, dLocalCvDot_dCv, grain, ip, el)
case (SOURCE_vacancy_irradiation_ID)
call source_vacancy_irradiation_getRateAndItsTangent (localCvDot, dLocalCvDot_dCv, grain, ip, el)
case (SOURCE_vacancy_thermalfluc_ID)
call source_vacancy_thermalfluc_getRateAndItsTangent(localCvDot, dLocalCvDot_dCv, grain, ip, el)
end select
CvDot = CvDot + localCvDot
dCvDot_dCv = dCvDot_dCv + dLocalCvDot_dCv
enddo
enddo
CvDot = CvDot/homogenization_Ngrains(mappingHomogenization(2,ip,el))
dCvDot_dCv = dCvDot_dCv/homogenization_Ngrains(mappingHomogenization(2,ip,el))
end subroutine vacancyflux_isochempot_getSourceAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief return array of vacancy transport results
!--------------------------------------------------------------------------------------------------
function vacancyflux_isochempot_postResults(ip,el)
use material, only: &
mappingHomogenization, &
vacancyflux_typeInstance, &
vacancyConc, &
vacancyfluxMapping
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point
el !< element
real(pReal), dimension(vacancyflux_isochempot_sizePostResults(vacancyflux_typeInstance(mappingHomogenization(2,ip,el)))) :: &
vacancyflux_isochempot_postResults
integer(pInt) :: &
instance, homog, offset, o, c
homog = mappingHomogenization(2,ip,el)
offset = vacancyfluxMapping(homog)%p(ip,el)
instance = vacancyflux_typeInstance(homog)
c = 0_pInt
vacancyflux_isochempot_postResults = 0.0_pReal
do o = 1_pInt,vacancyflux_isochempot_Noutput(instance)
select case(vacancyflux_isochempot_outputID(o,instance))
case (vacancyconc_ID)
vacancyflux_isochempot_postResults(c+1_pInt) = vacancyConc(homog)%p(offset)
c = c + 1
end select
enddo
end function vacancyflux_isochempot_postResults
end module vacancyflux_isochempot

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code/vacancyflux/vacancyflux_isoconc.f90 Normal file
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!--------------------------------------------------------------------------------------------------
! $Id$
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @brief material subroutine for constant vacancy concentration
!--------------------------------------------------------------------------------------------------
module vacancyflux_isoconc
implicit none
private
public :: &
vacancyflux_isoconc_init
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields, reads information from material configuration file
!--------------------------------------------------------------------------------------------------
subroutine vacancyflux_isoconc_init()
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
use prec, only: &
pReal, &
pInt
use IO, only: &
IO_timeStamp
use material
use numerics, only: &
worldrank
implicit none
integer(pInt) :: &
homog, &
NofMyHomog
mainProcess: if (worldrank == 0) then
write(6,'(/,a)') ' <<<+- vacancyflux_'//VACANCYFLUX_isoconc_label//' init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif mainProcess
initializeInstances: do homog = 1_pInt, material_Nhomogenization
myhomog: if (vacancyflux_type(homog) == VACANCYFLUX_isoconc_ID) then
NofMyHomog = count(material_homog == homog)
vacancyfluxState(homog)%sizeState = 0_pInt
vacancyfluxState(homog)%sizePostResults = 0_pInt
allocate(vacancyfluxState(homog)%state0 (0_pInt,NofMyHomog))
allocate(vacancyfluxState(homog)%subState0(0_pInt,NofMyHomog))
allocate(vacancyfluxState(homog)%state (0_pInt,NofMyHomog))
deallocate(vacancyConc (homog)%p)
allocate (vacancyConc (homog)%p(1), source=vacancyflux_initialCv(homog))
deallocate(vacancyConcRate(homog)%p)
allocate (vacancyConcRate(homog)%p(1), source=0.0_pReal)
endif myhomog
enddo initializeInstances
end subroutine vacancyflux_isoconc_init
end module vacancyflux_isoconc

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