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DAMASK_EICMD
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Merge branch 'Fortran-simplifications' into development

This commit is contained in:
Sharan Roongta 2020-09-16 16:03:01 +02:00
parent 7c2f7ff5e3 1ff098d004
commit 3e9904894b
61 changed files with 928 additions and 1446 deletions
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15
src/CPFEM.f90
View File

@ -74,6 +74,7 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine CPFEM_initAll subroutine CPFEM_initAll
call parallelization_init
call DAMASK_interface_init call DAMASK_interface_init
call prec_init call prec_init
call IO_init call IO_init
@ -81,7 +82,7 @@ subroutine CPFEM_initAll
call math_init call math_init
call rotations_init call rotations_init
call YAML_types_init call YAML_types_init
call YAML_init call YAML_parse_init
call HDF5_utilities_init call HDF5_utilities_init
call results_init(.false.) call results_init(.false.)
call discretization_marc_init call discretization_marc_init
@ -114,19 +115,19 @@ subroutine CPFEM_init
!------------------------------------------------------------------------------ !------------------------------------------------------------------------------
! read numerical parameters and do sanity check ! read numerical parameters and do sanity check
num_commercialFEM => numerics_root%get('commercialFEM',defaultVal=emptyDict) num_commercialFEM => config_numerics%get('commercialFEM',defaultVal=emptyDict)
num%iJacoStiffness = num_commercialFEM%get_asInt('ijacostiffness',defaultVal=1) num%iJacoStiffness = num_commercialFEM%get_asInt('ijacostiffness',defaultVal=1)
if (num%iJacoStiffness < 1) call IO_error(301,ext_msg='iJacoStiffness') if (num%iJacoStiffness < 1) call IO_error(301,ext_msg='iJacoStiffness')
!------------------------------------------------------------------------------ !------------------------------------------------------------------------------
! read debug options ! read debug options
debug_CPFEM => debug_root%get('cpfem',defaultVal=emptyList) debug_CPFEM => config_debug%get('cpfem',defaultVal=emptyList)
debugCPFEM%basic = debug_CPFEM%contains('basic') debugCPFEM%basic = debug_CPFEM%contains('basic')
debugCPFEM%extensive = debug_CPFEM%contains('extensive') debugCPFEM%extensive = debug_CPFEM%contains('extensive')
debugCPFEM%selective = debug_CPFEM%contains('selective') debugCPFEM%selective = debug_CPFEM%contains('selective')
debugCPFEM%element = debug_root%get_asInt('element',defaultVal = 1) debugCPFEM%element = config_debug%get_asInt('element',defaultVal = 1)
debugCPFEM%ip = debug_root%get_asInt('integrationpoint',defaultVal = 1) debugCPFEM%ip = config_debug%get_asInt('integrationpoint',defaultVal = 1)
if(debugCPFEM%basic) then if(debugCPFEM%basic) then
write(6,'(a32,1x,6(i8,1x))') 'CPFEM_cs: ', shape(CPFEM_cs) write(6,'(a32,1x,6(i8,1x))') 'CPFEM_cs: ', shape(CPFEM_cs)
@ -201,7 +202,7 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
call random_number(rnd) call random_number(rnd)
if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal
CPFEM_cs(1:6,ip,elCP) = ODD_STRESS * rnd CPFEM_cs(1:6,ip,elCP) = ODD_STRESS * rnd
CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_identity2nd(6) CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
else validCalculation else validCalculation
updateJaco = mod(cycleCounter,num%iJacoStiffness) == 0 updateJaco = mod(cycleCounter,num%iJacoStiffness) == 0
@ -216,7 +217,7 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
call random_number(rnd) call random_number(rnd)
if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal
CPFEM_cs(1:6,ip,elCP) = ODD_STRESS * rnd CPFEM_cs(1:6,ip,elCP) = ODD_STRESS * rnd
CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_identity2nd(6) CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
else terminalIllness else terminalIllness

3
src/CPFEM2.f90
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@ -40,6 +40,7 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine CPFEM_initAll subroutine CPFEM_initAll
call parallelization_init
call DAMASK_interface_init ! Spectral and FEM interface to commandline call DAMASK_interface_init ! Spectral and FEM interface to commandline
call prec_init call prec_init
call IO_init call IO_init
@ -51,7 +52,7 @@ subroutine CPFEM_initAll
call math_init call math_init
call rotations_init call rotations_init
call YAML_types_init call YAML_types_init
call YAML_init call YAML_parse_init
call lattice_init call lattice_init
call HDF5_utilities_init call HDF5_utilities_init
call results_init(restart=interface_restartInc>0) call results_init(restart=interface_restartInc>0)

296
src/DAMASK_interface.f90
View File

@ -19,26 +19,27 @@ module DAMASK_interface
use PETScSys use PETScSys
use prec use prec
use parallelization
use system_routines use system_routines
implicit none implicit none
private private
logical, volatile, public, protected :: & logical, volatile, public, protected :: &
SIGTERM, & !< termination signal interface_SIGTERM, & !< termination signal
SIGUSR1, & !< 1. user-defined signal interface_SIGUSR1, & !< 1. user-defined signal
SIGUSR2 !< 2. user-defined signal interface_SIGUSR2 !< 2. user-defined signal
integer, public, protected :: & integer, public, protected :: &
interface_restartInc = 0 !< Increment at which calculation starts interface_restartInc = 0 !< Increment at which calculation starts
character(len=:), allocatable, public, protected :: & character(len=:), allocatable, public, protected :: &
geometryFile, & !< parameter given for geometry file interface_geomFile, & !< parameter given for geometry file
loadCaseFile !< parameter given for load case file interface_loadFile !< parameter given for load case file
public :: & public :: &
getSolverJobName, & getSolverJobName, &
DAMASK_interface_init, & DAMASK_interface_init, &
setSIGTERM, & interface_setSIGTERM, &
setSIGUSR1, & interface_setSIGUSR1, &
setSIGUSR2 interface_setSIGUSR2
contains contains
@ -72,144 +73,94 @@ subroutine DAMASK_interface_init
userName !< name of user calling the executable userName !< name of user calling the executable
integer :: & integer :: &
stat, & stat, &
i, & i
#ifdef _OPENMP
threadLevel, &
#endif
worldrank = 0, &
worldsize = 0, &
typeSize
integer, dimension(8) :: & integer, dimension(8) :: &
dateAndTime dateAndTime
integer :: err integer :: err
PetscErrorCode :: petsc_err
external :: & external :: &
quit quit
print'(/,a)', ' <<<+- DAMASK_interface init -+>>>'
open(6, encoding='UTF-8') ! for special characters in output open(6, encoding='UTF-8') ! for special characters in output
!-------------------------------------------------------------------------------------------------- ! http://patorjk.com/software/taag/#p=display&f=Lean&t=DAMASK%203
! PETSc Init #ifdef DEBUG
#ifdef _OPENMP print*, achar(27)//'[31m'
! If openMP is enabled, check if the MPI libary supports it and initialize accordingly. print'(a,/)', ' debug version - debug version - debug version - debug version - debug version'
! Otherwise, the first call to PETSc will do the initialization. #else
call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,err) print*, achar(27)//'[94m'
if (err /= 0) call quit(1)
if (threadLevel<MPI_THREAD_FUNNELED) then
write(6,'(/,a)') ' ERROR: MPI library does not support OpenMP'
call quit(1)
endif
#endif #endif
call PETScInitializeNoArguments(petsc_err) ! according to PETSc manual, that should be the first line in the code print*, ' _/_/_/ _/_/ _/ _/ _/_/ _/_/_/ _/ _/ _/_/_/'
CHKERRQ(petsc_err) ! this is a macro definition, it is case sensitive print*, ' _/ _/ _/ _/ _/_/ _/_/ _/ _/ _/ _/ _/ _/'
print*, ' _/ _/ _/_/_/_/ _/ _/ _/ _/_/_/_/ _/_/ _/_/ _/_/'
print*, ' _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/'
print*, ' _/_/_/ _/ _/ _/ _/ _/ _/ _/_/_/ _/ _/ _/_/_/'
#ifdef DEBUG
print'(/,a)', ' debug version - debug version - debug version - debug version - debug version'
#endif
print*, achar(27)//'[0m'
call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,err) print'(a)', ' Roters et al., Computational Materials Science 158:420–478, 2019'
if (err /= 0) call quit(1) print'(a)', ' https://doi.org/10.1016/j.commatsci.2018.04.030'
call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,err)
if (err /= 0) call quit(1)
mainProcess: if (worldrank == 0) then print'(/,a)', ' Version: '//DAMASKVERSION
if (output_unit /= 6) then
write(output_unit,'(/,a)') ' ERROR: STDOUT != 6'
call quit(1)
endif
if (error_unit /= 0) then
write(output_unit,'(/,a)') ' ERROR: STDERR != 0'
call quit(1)
endif
else mainProcess
close(6) ! disable output for non-master processes (open 6 to rank specific file for debug)
open(6,file='/dev/null',status='replace') ! close(6) alone will leave some temp files in cwd
endif mainProcess
write(6,'(/,a)') ' <<<+- DAMASK_interface init -+>>>'
! http://patorjk.com/software/taag/#p=display&f=Lean&t=DAMASK
write(6,*) achar(27)//'[94m'
write(6,*) ' _/_/_/ _/_/ _/ _/ _/_/ _/_/_/ _/ _/'
write(6,*) ' _/ _/ _/ _/ _/_/ _/_/ _/ _/ _/ _/ _/'
write(6,*) ' _/ _/ _/_/_/_/ _/ _/ _/ _/_/_/_/ _/_/ _/_/'
write(6,*) ' _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/'
write(6,*) ' _/_/_/ _/ _/ _/ _/ _/ _/ _/_/_/ _/ _/'
write(6,*) achar(27)//'[0m'
write(6,'(/,a)') ' Roters et al., Computational Materials Science 158:420–478, 2019'
write(6,'(a)') ' https://doi.org/10.1016/j.commatsci.2018.04.030'
write(6,'(/,a)') ' Version: '//DAMASKVERSION
! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md ! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800 #if defined(__PGI)
write(6,'(/,a)') ' Compiled with: '//compiler_version() print'(/,a,i4.4,a,i8.8)', ' Compiled with PGI fortran version :', __PGIC__,&
write(6,'(a)') ' Compiler options: '//compiler_options()
#elif defined(__INTEL_COMPILER)
write(6,'(/,a,i4.4,a,i8.8)') ' Compiled with Intel fortran version :', __INTEL_COMPILER,&
', build date :', __INTEL_COMPILER_BUILD_DATE
#elif defined(__PGI)
write(6,'(a,i4.4,a,i8.8)') ' Compiled with PGI fortran version :', __PGIC__,&
'.', __PGIC_MINOR__ '.', __PGIC_MINOR__
#else
print'(/,a)', ' Compiled with: '//compiler_version()
print'(a)', ' Compiler options: '//compiler_options()
#endif #endif
write(6,'(/,a)') ' Compiled on: '//__DATE__//' at '//__TIME__ print'(/,a)', ' Compiled on: '//__DATE__//' at '//__TIME__
call date_and_time(values = dateAndTime) call date_and_time(values = dateAndTime)
write(6,'(/,a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',dateAndTime(2),'/', dateAndTime(1) print'(/,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) print'(a,2(i2.2,a),i2.2)', ' Time: ',dateAndTime(5),':', dateAndTime(6),':', dateAndTime(7)
call MPI_Type_size(MPI_INTEGER,typeSize,err)
if (err /= 0) call quit(1)
if (typeSize*8 /= bit_size(0)) then
write(6,'(a)') ' Mismatch between MPI and DAMASK integer'
call quit(1)
endif
call MPI_Type_size(MPI_DOUBLE,typeSize,err)
if (err /= 0) call quit(1)
if (typeSize*8 /= storage_size(0.0_pReal)) then
write(6,'(a)') ' Mismatch between MPI and DAMASK real'
call quit(1)
endif
do i = 1, command_argument_count() do i = 1, command_argument_count()
call get_command_argument(i,arg,status=err) call get_command_argument(i,arg,status=err)
if (err /= 0) call quit(1) if (err /= 0) call quit(1)
select case(trim(arg)) ! extract key select case(trim(arg)) ! extract key
case ('-h','--help') case ('-h','--help')
write(6,'(a)') ' #######################################################################' print'(a)', ' #######################################################################'
write(6,'(a)') ' DAMASK Command Line Interface:' print'(a)', ' DAMASK Command Line Interface:'
write(6,'(a)') ' For PETSc-based solvers for the Düsseldorf Advanced Material Simulation Kit' print'(a)', ' For PETSc-based solvers for the Düsseldorf Advanced Material Simulation Kit'
write(6,'(a,/)')' #######################################################################' print'(a,/)',' #######################################################################'
write(6,'(a,/)')' Valid command line switches:' print'(a,/)',' Valid command line switches:'
write(6,'(a)') ' --geom (-g, --geometry)' print'(a)', ' --geom (-g, --geometry)'
write(6,'(a)') ' --load (-l, --loadcase)' print'(a)', ' --load (-l, --loadcase)'
write(6,'(a)') ' --workingdir (-w, --wd, --workingdirectory)' print'(a)', ' --workingdir (-w, --wd, --workingdirectory)'
write(6,'(a)') ' --restart (-r, --rs)' print'(a)', ' --restart (-r, --rs)'
write(6,'(a)') ' --help (-h)' print'(a)', ' --help (-h)'
write(6,'(/,a)')' -----------------------------------------------------------------------' print'(/,a)',' -----------------------------------------------------------------------'
write(6,'(a)') ' Mandatory arguments:' print'(a)', ' Mandatory arguments:'
write(6,'(/,a)')' --geom PathToGeomFile/NameOfGeom' print'(/,a)',' --geom PathToGeomFile/NameOfGeom'
write(6,'(a)') ' Specifies the location of the geometry definition file.' print'(a)', ' Specifies the location of the geometry definition file.'
write(6,'(/,a)')' --load PathToLoadFile/NameOfLoadFile' print'(/,a)',' --load PathToLoadFile/NameOfLoadFile'
write(6,'(a)') ' Specifies the location of the load case definition file.' print'(a)', ' Specifies the location of the load case definition file.'
write(6,'(/,a)')' -----------------------------------------------------------------------' print'(/,a)',' -----------------------------------------------------------------------'
write(6,'(a)') ' Optional arguments:' print'(a)', ' Optional arguments:'
write(6,'(/,a)')' --workingdirectory PathToWorkingDirectory' print'(/,a)',' --workingdirectory PathToWorkingDirectory'
write(6,'(a)') ' Specifies the working directory and overwrites the default ./' print'(a)', ' Specifies the working directory and overwrites the default ./'
write(6,'(a)') ' Make sure the file "material.config" exists in the working' print'(a)', ' Make sure the file "material.config" exists in the working'
write(6,'(a)') ' directory.' print'(a)', ' directory.'
write(6,'(a)') ' For further configuration place "numerics.config"' print'(a)', ' For further configuration place "numerics.config"'
write(6,'(a)')' and "debug.config" in that directory.' print'(a)',' and "debug.config" in that directory.'
write(6,'(/,a)')' --restart N' print'(/,a)',' --restart N'
write(6,'(a)') ' Reads in increment N and continues with calculating' print'(a)', ' Reads in increment N and continues with calculating'
write(6,'(a)') ' increment N+1 based on this.' print'(a)', ' increment N+1 based on this.'
write(6,'(a)') ' Appends to existing results file' print'(a)', ' Appends to existing results file'
write(6,'(a)') ' "NameOfGeom_NameOfLoadFile.hdf5".' print'(a)', ' "NameOfGeom_NameOfLoadFile.hdf5".'
write(6,'(a)') ' Works only if the restart information for increment N' print'(a)', ' Works only if the restart information for increment N'
write(6,'(a)') ' is available in the working directory.' print'(a)', ' is available in the working directory.'
write(6,'(/,a)')' -----------------------------------------------------------------------' print'(/,a)',' -----------------------------------------------------------------------'
write(6,'(a)') ' Help:' print'(a)', ' Help:'
write(6,'(/,a)')' --help' print'(/,a)',' --help'
write(6,'(a,/)')' Prints this message and exits' print'(a,/)',' Prints this message and exits'
call quit(0) ! normal Termination call quit(0) ! normal Termination
case ('-l', '--load', '--loadcase') case ('-l', '--load', '--loadcase')
call get_command_argument(i+1,loadCaseArg,status=err) call get_command_argument(i+1,loadCaseArg,status=err)
@ -221,7 +172,7 @@ subroutine DAMASK_interface_init
call get_command_argument(i+1,arg,status=err) call get_command_argument(i+1,arg,status=err)
read(arg,*,iostat=stat) interface_restartInc read(arg,*,iostat=stat) interface_restartInc
if (interface_restartInc < 0 .or. stat /=0) then if (interface_restartInc < 0 .or. stat /=0) then
write(6,'(/,a)') ' ERROR: Could not parse restart increment: '//trim(arg) print'(/,a)', ' ERROR: Could not parse restart increment: '//trim(arg)
call quit(1) call quit(1)
endif endif
end select end select
@ -229,40 +180,38 @@ subroutine DAMASK_interface_init
enddo enddo
if (len_trim(loadcaseArg) == 0 .or. len_trim(geometryArg) == 0) then if (len_trim(loadcaseArg) == 0 .or. len_trim(geometryArg) == 0) then
write(6,'(/,a)') ' ERROR: Please specify geometry AND load case (-h for help)' print'(/,a)', ' ERROR: Please specify geometry AND load case (-h for help)'
call quit(1) call quit(1)
endif endif
if (len_trim(workingDirArg) > 0) call setWorkingDirectory(trim(workingDirArg)) if (len_trim(workingDirArg) > 0) call setWorkingDirectory(trim(workingDirArg))
geometryFile = getGeometryFile(geometryArg) interface_geomFile = getGeometryFile(geometryArg)
loadCaseFile = getLoadCaseFile(loadCaseArg) interface_loadFile = getLoadCaseFile(loadCaseArg)
call get_command(commandLine) call get_command(commandLine)
call get_environment_variable('USER',userName) call get_environment_variable('USER',userName)
! ToDo: https://stackoverflow.com/questions/8953424/how-to-get-the-username-in-c-c-in-linux ! ToDo: https://stackoverflow.com/questions/8953424/how-to-get-the-username-in-c-c-in-linux
write(6,'(/,a,i4.1)') ' MPI processes: ',worldsize print'(a)', ' Host name: '//trim(getHostName())
write(6,'(a,a)') ' Host name: ', trim(getHostName()) print'(a)', ' User name: '//trim(userName)
write(6,'(a,a)') ' User name: ', trim(userName)
write(6,'(/a,a)') ' Command line call: ', trim(commandLine) print'(/a)', ' Command line call: '//trim(commandLine)
if (len_trim(workingDirArg) > 0) & if (len_trim(workingDirArg) > 0) &
write(6,'(a,a)') ' Working dir argument: ', trim(workingDirArg) print'(a)', ' Working dir argument: '//trim(workingDirArg)
write(6,'(a,a)') ' Geometry argument: ', trim(geometryArg) print'(a)', ' Geometry argument: '//trim(geometryArg)
write(6,'(a,a)') ' Load case argument: ', trim(loadcaseArg) print'(a)', ' Load case argument: '//trim(loadcaseArg)
write(6,'(a,a)') ' Working directory: ', getCWD() print'(a)', ' Working directory: '//getCWD()
write(6,'(a,a)') ' Geometry file: ', geometryFile print'(a)', ' Geometry file: '//interface_geomFile
write(6,'(a,a)') ' Loadcase file: ', loadCaseFile print'(a)', ' Loadcase file: '//interface_loadFile
write(6,'(a,a)') ' Solver job name: ', getSolverJobName() print'(a)', ' Solver job name: '//getSolverJobName()
if (interface_restartInc > 0) & if (interface_restartInc > 0) &
write(6,'(a,i6.6)') ' Restart from increment: ', interface_restartInc print'(a,i6.6)', ' Restart from increment: ', interface_restartInc
!call signalterm_c(c_funloc(catchSIGTERM)) !call signalterm_c(c_funloc(catchSIGTERM))
call signalusr1_c(c_funloc(catchSIGUSR1)) call signalusr1_c(c_funloc(catchSIGUSR1))
call signalusr2_c(c_funloc(catchSIGUSR2)) call signalusr2_c(c_funloc(catchSIGUSR2))
call setSIGTERM(.false.) call interface_setSIGTERM(.false.)
call setSIGUSR1(.false.) call interface_setSIGUSR1(.false.)
call setSIGUSR2(.false.) call interface_setSIGUSR2(.false.)
end subroutine DAMASK_interface_init end subroutine DAMASK_interface_init
@ -288,7 +237,7 @@ subroutine setWorkingDirectory(workingDirectoryArg)
workingDirectory = trim(rectifyPath(workingDirectory)) workingDirectory = trim(rectifyPath(workingDirectory))
error = setCWD(trim(workingDirectory)) error = setCWD(trim(workingDirectory))
if(error) then if(error) then
write(6,'(/,a)') ' ERROR: Invalid Working directory: '//trim(workingDirectory) print*, 'ERROR: Invalid Working directory: '//trim(workingDirectory)
call quit(1) call quit(1)
endif endif
@ -303,15 +252,15 @@ function getSolverJobName()
character(len=:), allocatable :: getSolverJobName character(len=:), allocatable :: getSolverJobName
integer :: posExt,posSep integer :: posExt,posSep
posExt = scan(geometryFile,'.',back=.true.) posExt = scan(interface_geomFile,'.',back=.true.)
posSep = scan(geometryFile,'/',back=.true.) posSep = scan(interface_geomFile,'/',back=.true.)
getSolverJobName = geometryFile(posSep+1:posExt-1) getSolverJobName = interface_geomFile(posSep+1:posExt-1)
posExt = scan(loadCaseFile,'.',back=.true.) posExt = scan(interface_loadFile,'.',back=.true.)
posSep = scan(loadCaseFile,'/',back=.true.) posSep = scan(interface_loadFile,'/',back=.true.)
getSolverJobName = getSolverJobName//'_'//loadCaseFile(posSep+1:posExt-1) getSolverJobName = getSolverJobName//'_'//interface_loadFile(posSep+1:posExt-1)
end function getSolverJobName end function getSolverJobName
@ -332,7 +281,7 @@ function getGeometryFile(geometryParameter)
inquire(file=getGeometryFile, exist=file_exists) inquire(file=getGeometryFile, exist=file_exists)
if (.not. file_exists) then if (.not. file_exists) then
write(6,'(/,a)') ' ERROR: Geometry file does not exists ('//trim(getGeometryFile)//')' print*, 'ERROR: Geometry file does not exists: '//trim(getGeometryFile)
call quit(1) call quit(1)
endif endif
@ -355,7 +304,7 @@ function getLoadCaseFile(loadCaseParameter)
inquire(file=getLoadCaseFile, exist=file_exists) inquire(file=getLoadCaseFile, exist=file_exists)
if (.not. file_exists) then if (.not. file_exists) then
write(6,'(/,a)') ' ERROR: Load case file does not exists ('//trim(getLoadCaseFile)//')' print*, 'ERROR: Load case file does not exists: '//trim(getLoadCaseFile)
call quit(1) call quit(1)
endif endif
@ -438,75 +387,78 @@ end function makeRelativePath
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGTERM to .true. !> @brief Set global variable interface_SIGTERM to .true.
!> @details This function can be registered to catch signals send to the executable.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine catchSIGTERM(signal) bind(C) subroutine catchSIGTERM(signal) bind(C)
integer(C_INT), value :: signal integer(C_INT), value :: signal
SIGTERM = .true. interface_SIGTERM = .true.
write(6,'(a,i2.2,a)') ' received signal ',signal, ', set SIGTERM' print'(a,i2.2,a)', ' received signal ',signal, ', set SIGTERM=TRUE'
end subroutine catchSIGTERM end subroutine catchSIGTERM
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGTERM !> @brief Set global variable interface_SIGTERM.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine setSIGTERM(state) subroutine interface_setSIGTERM(state)
logical, intent(in) :: state logical, intent(in) :: state
SIGTERM = state interface_SIGTERM = state
end subroutine setSIGTERM end subroutine interface_setSIGTERM
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGUSR1 to .true. !> @brief Set global variable interface_SIGUSR1 to .true.
!> @details This function can be registered to catch signals send to the executable.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine catchSIGUSR1(signal) bind(C) subroutine catchSIGUSR1(signal) bind(C)
integer(C_INT), value :: signal integer(C_INT), value :: signal
SIGUSR1 = .true. interface_SIGUSR1 = .true.
write(6,'(a,i2.2,a)') ' received signal ',signal, ', set SIGUSR1' print'(a,i2.2,a)', ' received signal ',signal, ', set SIGUSR1=TRUE'
end subroutine catchSIGUSR1 end subroutine catchSIGUSR1
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGUSR1 !> @brief Set global variable interface_SIGUSR.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine setSIGUSR1(state) subroutine interface_setSIGUSR1(state)
logical, intent(in) :: state logical, intent(in) :: state
SIGUSR1 = state interface_SIGUSR1 = state
end subroutine setSIGUSR1 end subroutine interface_setSIGUSR1
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGUSR2 to .true. if program receives SIGUSR2 !> @brief Set global variable interface_SIGUSR2 to .true.
!> @details This function can be registered to catch signals send to the executable.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine catchSIGUSR2(signal) bind(C) subroutine catchSIGUSR2(signal) bind(C)
integer(C_INT), value :: signal integer(C_INT), value :: signal
SIGUSR2 = .true. interface_SIGUSR2 = .true.
write(6,'(a,i2.2,a)') ' received signal ',signal, ', set SIGUSR2' print'(a,i2.2,a)', ' received signal ',signal, ', set SIGUSR2=TRUE'
end subroutine catchSIGUSR2 end subroutine catchSIGUSR2
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGUSR2 !> @brief Set global variable interface_SIGUSR2.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine setSIGUSR2(state) subroutine interface_setSIGUSR2(state)
logical, intent(in) :: state logical, intent(in) :: state
SIGUSR2 = state interface_SIGUSR2 = state
end subroutine setSIGUSR2 end subroutine interface_setSIGUSR2
end module end module

3
src/DAMASK_marc.f90
View File

@ -43,7 +43,6 @@ module DAMASK_interface
logical, protected, public :: symmetricSolver logical, protected, public :: symmetricSolver
character(len=*), parameter, public :: INPUTFILEEXTENSION = '.dat' character(len=*), parameter, public :: INPUTFILEEXTENSION = '.dat'
public :: & public :: &
DAMASK_interface_init, & DAMASK_interface_init, &
getSolverJobName getSolverJobName
@ -278,7 +277,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
if (.not. CPFEM_init_done) then if (.not. CPFEM_init_done) then
CPFEM_init_done = .true. CPFEM_init_done = .true.
call CPFEM_initAll call CPFEM_initAll
debug_Marc => debug_root%get('marc',defaultVal=emptyList) debug_Marc => config_debug%get('marc',defaultVal=emptyList)
debug_basic = debug_Marc%contains('basic') debug_basic = debug_Marc%contains('basic')
endif endif

6
src/HDF5_utilities.f90
View File

@ -11,9 +11,9 @@ module HDF5_utilities
#endif #endif
use prec use prec
use parallelization
use IO use IO
use rotations use rotations
use config
implicit none implicit none
public public
@ -98,12 +98,12 @@ subroutine HDF5_utilities_init
call h5tget_size_f(H5T_NATIVE_INTEGER,typeSize, hdferr) call h5tget_size_f(H5T_NATIVE_INTEGER,typeSize, hdferr)
if (hdferr < 0) call IO_error(1,ext_msg='HDF5_Utilities_init: h5tget_size_f (int)') if (hdferr < 0) call IO_error(1,ext_msg='HDF5_Utilities_init: h5tget_size_f (int)')
if (int(bit_size(0),SIZE_T)/=typeSize*8) & if (int(bit_size(0),SIZE_T)/=typeSize*8) &
call IO_error(0,ext_msg='Default integer size does not match H5T_NATIVE_INTEGER') error stop 'Default integer size does not match H5T_NATIVE_INTEGER'
call h5tget_size_f(H5T_NATIVE_DOUBLE,typeSize, hdferr) call h5tget_size_f(H5T_NATIVE_DOUBLE,typeSize, hdferr)
if (hdferr < 0) call IO_error(1,ext_msg='HDF5_Utilities_init: h5tget_size_f (double)') if (hdferr < 0) call IO_error(1,ext_msg='HDF5_Utilities_init: h5tget_size_f (double)')
if (int(storage_size(0.0_pReal),SIZE_T)/=typeSize*8) & if (int(storage_size(0.0_pReal),SIZE_T)/=typeSize*8) &
call IO_error(0,ext_msg='pReal does not match H5T_NATIVE_DOUBLE') error stop 'pReal does not match H5T_NATIVE_DOUBLE'
end subroutine HDF5_utilities_init end subroutine HDF5_utilities_init

151
src/IO.f90
View File

@ -22,19 +22,11 @@ module IO
'───────────────────'//& '───────────────────'//&
'────────────' '────────────'
! Obsolete alias
interface IO_read_ASCII
module procedure IO_readlines
end interface IO_read_ASCII
public :: & public :: &
IO_init, & IO_init, &
IO_read, & IO_read, &
IO_readlines, & IO_readlines, &
IO_read_ASCII, &
IO_open_binary, &
IO_isBlank, & IO_isBlank, &
IO_getTag, &
IO_stringPos, & IO_stringPos, &
IO_stringValue, & IO_stringValue, &
IO_intValue, & IO_intValue, &
@ -51,7 +43,7 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief do self test !> @brief Do self test.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine IO_init subroutine IO_init
@ -63,7 +55,7 @@ end subroutine IO_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief read ASCII file and split at EOL !> @brief Read ASCII file and split at EOL.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function IO_readlines(fileName) result(fileContent) function IO_readlines(fileName) result(fileContent)
@ -114,7 +106,7 @@ end function IO_readlines
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief read ASCII file into a string !> @brief Read whole file.
!> @details ensures that the string ends with a new line (expected UNIX behavior) !> @details ensures that the string ends with a new line (expected UNIX behavior)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function IO_read(fileName) result(fileContent) function IO_read(fileName) result(fileContent)
@ -146,40 +138,7 @@ end function IO_read
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief opens an existing file for reading or a new file for writing. !> @brief Identifiy strings without content.
!> @details replaces an existing file when writing
!--------------------------------------------------------------------------------------------------
integer function IO_open_binary(fileName,mode)
character(len=*), intent(in) :: fileName
character, intent(in), optional :: mode
character :: m
integer :: ierr
if (present(mode)) then
m = mode
else
m = 'r'
endif
if (m == 'w') then
open(newunit=IO_open_binary, file=trim(fileName),&
status='replace',access='stream',action='write',iostat=ierr)
if (ierr /= 0) call IO_error(100,ext_msg='could not open file (w): '//trim(fileName))
elseif(m == 'r') then
open(newunit=IO_open_binary, file=trim(fileName),&
status='old', access='stream',action='read', iostat=ierr)
if (ierr /= 0) call IO_error(100,ext_msg='could not open file (r): '//trim(fileName))
else
call IO_error(100,ext_msg='unknown access mode: '//m)
endif
end function IO_open_binary
!--------------------------------------------------------------------------------------------------
!> @brief identifies strings without content
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
logical pure function IO_isBlank(string) logical pure function IO_isBlank(string)
@ -194,34 +153,8 @@ end function IO_isBlank
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief get tagged content of string !> @brief Locate all whitespace-separated chunks in given string and returns array containing
!-------------------------------------------------------------------------------------------------- !! number them and the left/right position to be used by IO_xxxVal.
pure function IO_getTag(string,openChar,closeChar)
character(len=*), intent(in) :: string !< string to check for tag
character, intent(in) :: openChar, & !< indicates beginning of tag
closeChar !< indicates end of tag
character(len=:), allocatable :: IO_getTag
integer :: left,right
left = scan(string,openChar)
right = merge(scan(string,closeChar), &
left + merge(scan(string(left+1:),openChar),0,len(string) > left), &
openChar /= closeChar)
foundTag: if (left == verify(string,IO_WHITESPACE) .and. right > left) then
IO_getTag = string(left+1:right-1)
else foundTag
IO_getTag = ''
endif foundTag
end function IO_getTag
!--------------------------------------------------------------------------------------------------
!> @brief locates all whitespace-separated chunks in given string and returns array containing
!! number them and the left/right position to be used by IO_xxxVal
!! Array size is dynamically adjusted to number of chunks found in string !! Array size is dynamically adjusted to number of chunks found in string
!! IMPORTANT: first element contains number of chunks! !! IMPORTANT: first element contains number of chunks!
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -251,7 +184,7 @@ end function IO_stringPos
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief reads string value at myChunk from string !> @brief Read string value at myChunk from string.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function IO_stringValue(string,chunkPos,myChunk) function IO_stringValue(string,chunkPos,myChunk)
@ -271,7 +204,7 @@ end function IO_stringValue
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief reads integer value at myChunk from string !> @brief Read integer value at myChunk from string.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
integer function IO_intValue(string,chunkPos,myChunk) integer function IO_intValue(string,chunkPos,myChunk)
@ -285,7 +218,7 @@ end function IO_intValue
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief reads float value at myChunk from string !> @brief Read float value at myChunk from string.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
real(pReal) function IO_floatValue(string,chunkPos,myChunk) real(pReal) function IO_floatValue(string,chunkPos,myChunk)
@ -299,7 +232,7 @@ end function IO_floatValue
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief changes characters in string to lower case !> @brief Convert characters in string to lower case.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function IO_lc(string) pure function IO_lc(string)
@ -324,7 +257,7 @@ end function IO_lc
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! @brief Remove comments (characters beyond '#') and trailing space ! @brief Remove comments (characters beyond '#') and trailing space.
! ToDo: Discuss name (the trim aspect is not clear) ! ToDo: Discuss name (the trim aspect is not clear)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function IO_rmComment(line) function IO_rmComment(line)
@ -345,7 +278,7 @@ end function IO_rmComment
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief return verified integer value in given string !> @brief Return integer value from given string.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
integer function IO_stringAsInt(string) integer function IO_stringAsInt(string)
@ -366,7 +299,7 @@ end function IO_stringAsInt
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief return verified float value in given string !> @brief Return float value from given string.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
real(pReal) function IO_stringAsFloat(string) real(pReal) function IO_stringAsFloat(string)
@ -387,7 +320,7 @@ end function IO_stringAsFloat
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief return verified logical value in given string !> @brief Return logical value from given string.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
logical function IO_stringAsBool(string) logical function IO_stringAsBool(string)
@ -406,7 +339,7 @@ end function IO_stringAsBool
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief write error statements to standard out and terminate the Marc/spectral run with exit #9xxx !> @brief Write error statements to standard out and terminate the run with exit #9xxx
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine IO_error(error_ID,el,ip,g,instance,ext_msg) subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
@ -635,7 +568,7 @@ end subroutine IO_error
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief writes warning statement to standard out !> @brief Write warning statement to standard out.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine IO_warning(warning_ID,el,ip,g,ext_msg) subroutine IO_warning(warning_ID,el,ip,g,ext_msg)
@ -717,56 +650,56 @@ end subroutine IO_warning
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief check correctness of some IO functions !> @brief Check correctness of some IO functions.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine selfTest subroutine selfTest
integer, dimension(:), allocatable :: chunkPos integer, dimension(:), allocatable :: chunkPos
character(len=:), allocatable :: str character(len=:), allocatable :: str
if(dNeq(1.0_pReal, IO_stringAsFloat('1.0'))) call IO_error(0,ext_msg='IO_stringAsFloat') if(dNeq(1.0_pReal, IO_stringAsFloat('1.0'))) error stop 'IO_stringAsFloat'
if(dNeq(1.0_pReal, IO_stringAsFloat('1e0'))) call IO_error(0,ext_msg='IO_stringAsFloat') if(dNeq(1.0_pReal, IO_stringAsFloat('1e0'))) error stop 'IO_stringAsFloat'
if(dNeq(0.1_pReal, IO_stringAsFloat('1e-1'))) call IO_error(0,ext_msg='IO_stringAsFloat') if(dNeq(0.1_pReal, IO_stringAsFloat('1e-1'))) error stop 'IO_stringAsFloat'
if(3112019 /= IO_stringAsInt( '3112019')) call IO_error(0,ext_msg='IO_stringAsInt') if(3112019 /= IO_stringAsInt( '3112019')) error stop 'IO_stringAsInt'
if(3112019 /= IO_stringAsInt(' 3112019')) call IO_error(0,ext_msg='IO_stringAsInt') if(3112019 /= IO_stringAsInt(' 3112019')) error stop 'IO_stringAsInt'
if(-3112019 /= IO_stringAsInt('-3112019')) call IO_error(0,ext_msg='IO_stringAsInt') if(-3112019 /= IO_stringAsInt('-3112019')) error stop 'IO_stringAsInt'
if(3112019 /= IO_stringAsInt('+3112019 ')) call IO_error(0,ext_msg='IO_stringAsInt') if(3112019 /= IO_stringAsInt('+3112019 ')) error stop 'IO_stringAsInt'
if(.not. IO_stringAsBool(' true')) call IO_error(0,ext_msg='IO_stringAsBool') if(.not. IO_stringAsBool(' true')) error stop 'IO_stringAsBool'
if(.not. IO_stringAsBool(' True ')) call IO_error(0,ext_msg='IO_stringAsBool') if(.not. IO_stringAsBool(' True ')) error stop 'IO_stringAsBool'
if( IO_stringAsBool(' false')) call IO_error(0,ext_msg='IO_stringAsBool') if( IO_stringAsBool(' false')) error stop 'IO_stringAsBool'
if( IO_stringAsBool('False')) call IO_error(0,ext_msg='IO_stringAsBool') if( IO_stringAsBool('False')) error stop 'IO_stringAsBool'
if(any([1,1,1] /= IO_stringPos('a'))) call IO_error(0,ext_msg='IO_stringPos') if(any([1,1,1] /= IO_stringPos('a'))) error stop 'IO_stringPos'
if(any([2,2,3,5,5] /= IO_stringPos(' aa b'))) call IO_error(0,ext_msg='IO_stringPos') if(any([2,2,3,5,5] /= IO_stringPos(' aa b'))) error stop 'IO_stringPos'
str=' 1.0 xxx' str=' 1.0 xxx'
chunkPos = IO_stringPos(str) chunkPos = IO_stringPos(str)
if(dNeq(1.0_pReal,IO_floatValue(str,chunkPos,1))) call IO_error(0,ext_msg='IO_floatValue') if(dNeq(1.0_pReal,IO_floatValue(str,chunkPos,1))) error stop 'IO_floatValue'
str='M 3112019 F' str='M 3112019 F'
chunkPos = IO_stringPos(str) chunkPos = IO_stringPos(str)
if(3112019 /= IO_intValue(str,chunkPos,2)) call IO_error(0,ext_msg='IO_intValue') if(3112019 /= IO_intValue(str,chunkPos,2)) error stop 'IO_intValue'
if(.not. IO_isBlank(' ')) call IO_error(0,ext_msg='IO_isBlank/1') if(.not. IO_isBlank(' ')) error stop 'IO_isBlank/1'
if(.not. IO_isBlank(' #isBlank')) call IO_error(0,ext_msg='IO_isBlank/2') if(.not. IO_isBlank(' #isBlank')) error stop 'IO_isBlank/2'
if( IO_isBlank(' i#s')) call IO_error(0,ext_msg='IO_isBlank/3') if( IO_isBlank(' i#s')) error stop 'IO_isBlank/3'
str = IO_rmComment('#') str = IO_rmComment('#')
if (str /= '' .or. len(str) /= 0) call IO_error(0,ext_msg='IO_rmComment/1') if (str /= '' .or. len(str) /= 0) error stop 'IO_rmComment/1'
str = IO_rmComment(' #') str = IO_rmComment(' #')
if (str /= '' .or. len(str) /= 0) call IO_error(0,ext_msg='IO_rmComment/2') if (str /= '' .or. len(str) /= 0) error stop 'IO_rmComment/2'
str = IO_rmComment(' # ') str = IO_rmComment(' # ')
if (str /= '' .or. len(str) /= 0) call IO_error(0,ext_msg='IO_rmComment/3') if (str /= '' .or. len(str) /= 0) error stop 'IO_rmComment/3'
str = IO_rmComment(' # a') str = IO_rmComment(' # a')
if (str /= '' .or. len(str) /= 0) call IO_error(0,ext_msg='IO_rmComment/4') if (str /= '' .or. len(str) /= 0) error stop 'IO_rmComment/4'
str = IO_rmComment(' # a') str = IO_rmComment(' # a')
if (str /= '' .or. len(str) /= 0) call IO_error(0,ext_msg='IO_rmComment/5') if (str /= '' .or. len(str) /= 0) error stop 'IO_rmComment/5'
str = IO_rmComment(' a#') str = IO_rmComment(' a#')
if (str /= ' a' .or. len(str) /= 2) call IO_error(0,ext_msg='IO_rmComment/6') if (str /= ' a' .or. len(str) /= 2) error stop 'IO_rmComment/6'
str = IO_rmComment(' ab #') str = IO_rmComment(' ab #')
if (str /= ' ab'.or. len(str) /= 3) call IO_error(0,ext_msg='IO_rmComment/7') if (str /= ' ab'.or. len(str) /= 3) error stop 'IO_rmComment/7'
end subroutine selfTest end subroutine selfTest

90
src/YAML_parse.f90
View File

@ -13,20 +13,32 @@ module YAML_parse
private private
public :: & public :: &
YAML_init, & YAML_parse_init, &
parse_flow, & YAML_parse_file
to_flow
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief do sanity checks !> @brief Do sanity checks.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine YAML_init subroutine YAML_parse_init
call selfTest call selfTest
end subroutine YAML_init end subroutine YAML_parse_init
!--------------------------------------------------------------------------------------------------
!> @brief Parse a YAML file into a a structure of nodes.
!--------------------------------------------------------------------------------------------------
function YAML_parse_file(fname) result(node)
character(len=*), intent(in) :: fname
class (tNode), pointer :: node
node => parse_flow(to_flow(IO_read(fname)))
end function YAML_parse_file
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -558,37 +570,39 @@ end function to_flow
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine selfTest() !> @brief Check correctness of some YAML functions.
!--------------------------------------------------------------------------------------------------
subroutine selfTest
if (indentDepth(' a') /= 1) call IO_error(0,ext_msg='indentDepth') if (indentDepth(' a') /= 1) error stop 'indentDepth'
if (indentDepth('a') /= 0) call IO_error(0,ext_msg='indentDepth') if (indentDepth('a') /= 0) error stop 'indentDepth'
if (indentDepth('x ') /= 0) call IO_error(0,ext_msg='indentDepth') if (indentDepth('x ') /= 0) error stop 'indentDepth'
if ( isFlow(' a')) call IO_error(0,ext_msg='isFLow') if ( isFlow(' a')) error stop 'isFLow'
if (.not. isFlow('{')) call IO_error(0,ext_msg='isFlow') if (.not. isFlow('{')) error stop 'isFlow'
if (.not. isFlow(' [')) call IO_error(0,ext_msg='isFlow') if (.not. isFlow(' [')) error stop 'isFlow'
if ( isListItem(' a')) call IO_error(0,ext_msg='isListItem') if ( isListItem(' a')) error stop 'isListItem'
if ( isListItem(' -b')) call IO_error(0,ext_msg='isListItem') if ( isListItem(' -b')) error stop 'isListItem'
if (.not. isListItem('- a ')) call IO_error(0,ext_msg='isListItem') if (.not. isListItem('- a ')) error stop 'isListItem'
if (.not. isListItem('- -a ')) call IO_error(0,ext_msg='isListItem') if (.not. isListItem('- -a ')) error stop 'isListItem'
if ( isKeyValue(' a')) call IO_error(0,ext_msg='isKeyValue') if ( isKeyValue(' a')) error stop 'isKeyValue'
if ( isKeyValue(' a: ')) call IO_error(0,ext_msg='isKeyValue') if ( isKeyValue(' a: ')) error stop 'isKeyValue'
if (.not. isKeyValue(' a: b')) call IO_error(0,ext_msg='isKeyValue') if (.not. isKeyValue(' a: b')) error stop 'isKeyValue'
if ( isKey(' a')) call IO_error(0,ext_msg='isKey') if ( isKey(' a')) error stop 'isKey'
if ( isKey('{a:b}')) call IO_error(0,ext_msg='isKey') if ( isKey('{a:b}')) error stop 'isKey'
if ( isKey(' a:b')) call IO_error(0,ext_msg='isKey') if ( isKey(' a:b')) error stop 'isKey'
if (.not. isKey(' a: ')) call IO_error(0,ext_msg='isKey') if (.not. isKey(' a: ')) error stop 'isKey'
if (.not. isKey(' a:')) call IO_error(0,ext_msg='isKey') if (.not. isKey(' a:')) error stop 'isKey'
if (.not. isKey(' a: #')) call IO_error(0,ext_msg='isKey') if (.not. isKey(' a: #')) error stop 'isKey'
if( isScalar('a: ')) call IO_error(0,ext_msg='isScalar') if( isScalar('a: ')) error stop 'isScalar'
if( isScalar('a: b')) call IO_error(0,ext_msg='isScalar') if( isScalar('a: b')) error stop 'isScalar'
if( isScalar('{a:b}')) call IO_error(0,ext_msg='isScalar') if( isScalar('{a:b}')) error stop 'isScalar'
if( isScalar('- a:')) call IO_error(0,ext_msg='isScalar') if( isScalar('- a:')) error stop 'isScalar'
if(.not. isScalar(' a')) call IO_error(0,ext_msg='isScalar') if(.not. isScalar(' a')) error stop 'isScalar'
basic_list: block basic_list: block
character(len=*), parameter :: block_list = & character(len=*), parameter :: block_list = &
@ -602,8 +616,8 @@ subroutine selfTest()
character(len=*), parameter :: flow_list = & character(len=*), parameter :: flow_list = &
"[Casablanca, North by Northwest]" "[Casablanca, North by Northwest]"
if (.not. to_flow(block_list) == flow_list) call IO_error(0,ext_msg='to_flow') if (.not. to_flow(block_list) == flow_list) error stop 'to_flow'
if (.not. to_flow(block_list_newline) == flow_list) call IO_error(0,ext_msg='to_flow') if (.not. to_flow(block_list_newline) == flow_list) error stop 'to_flow'
end block basic_list end block basic_list
basic_dict: block basic_dict: block
@ -618,8 +632,8 @@ subroutine selfTest()
character(len=*), parameter :: flow_dict = & character(len=*), parameter :: flow_dict = &
"{aa: Casablanca, bb: North by Northwest}" "{aa: Casablanca, bb: North by Northwest}"
if (.not. to_flow(block_dict) == flow_dict) call IO_error(0,ext_msg='to_flow') if (.not. to_flow(block_dict) == flow_dict) error stop 'to_flow'
if (.not. to_flow(block_dict_newline) == flow_dict) call IO_error(0,ext_msg='to_flow') if (.not. to_flow(block_dict_newline) == flow_dict) error stop 'to_flow'
end block basic_dict end block basic_dict
basic_flow: block basic_flow: block
@ -630,8 +644,8 @@ subroutine selfTest()
character(len=*), parameter :: flow = & character(len=*), parameter :: flow = &
"{source: [{param: 1}, {param: 2}, {param: 3}, {param: 4}]}" "{source: [{param: 1}, {param: 2}, {param: 3}, {param: 4}]}"
if (.not. to_flow(flow_braces) == flow) call IO_error(0,ext_msg='to_flow') if (.not. to_flow(flow_braces) == flow) error stop 'to_flow'
if (.not. to_flow(flow_mixed_braces) == flow) call IO_error(0,ext_msg='to_flow') if (.not. to_flow(flow_mixed_braces) == flow) error stop 'to_flow'
end block basic_flow end block basic_flow
basic_mixed: block basic_mixed: block
@ -645,7 +659,7 @@ subroutine selfTest()
character(len=*), parameter :: mixed_flow = & character(len=*), parameter :: mixed_flow = &
"{aa: [{param_1: [{a: b}, c, {d: {e: [{f: g}, h]}}]}, {c: d}], bb: [{param_1: [{a: b}, c, {d: {e: [{f: g}, h]}}]}]}" "{aa: [{param_1: [{a: b}, c, {d: {e: [{f: g}, h]}}]}, {c: d}], bb: [{param_1: [{a: b}, c, {d: {e: [{f: g}, h]}}]}]}"
if(.not. to_flow(block_flow) == mixed_flow) call IO_error(0,ext_msg='to_flow') if(.not. to_flow(block_flow) == mixed_flow) error stop 'to_flow'
end block basic_mixed end block basic_mixed
end subroutine selfTest end subroutine selfTest

32
src/YAML_types.f90
View File

@ -185,7 +185,7 @@ module YAML_types
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief do sanity checks !> @brief Do sanity checks.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine YAML_types_init subroutine YAML_types_init
@ -197,7 +197,7 @@ end subroutine YAML_types_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief check correctness of some type bound procedures !> @brief Check correctness of some type bound procedures.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine selfTest subroutine selfTest
@ -207,11 +207,11 @@ subroutine selfTest
select type(s1) select type(s1)
class is(tScalar) class is(tScalar)
s1 = '1' s1 = '1'
if(s1%asInt() /= 1) call IO_error(0,ext_msg='tScalar_asInt') if(s1%asInt() /= 1) error stop 'tScalar_asInt'
if(dNeq(s1%asFloat(),1.0_pReal)) call IO_error(0,ext_msg='tScalar_asFloat') if(dNeq(s1%asFloat(),1.0_pReal)) error stop 'tScalar_asFloat'
s1 = 'true' s1 = 'true'
if(.not. s1%asBool()) call IO_error(0,ext_msg='tScalar_asBool') if(.not. s1%asBool()) error stop 'tScalar_asBool'
if(s1%asString() /= 'true') call IO_error(0,ext_msg='tScalar_asString') if(s1%asString() /= 'true') error stop 'tScalar_asString'
end select end select
block block
@ -232,18 +232,18 @@ subroutine selfTest
call l1%append(s1) call l1%append(s1)
call l1%append(s2) call l1%append(s2)
n => l1 n => l1
if(any(l1%asInts() /= [2,3])) call IO_error(0,ext_msg='tList_asInts') if(any(l1%asInts() /= [2,3])) error stop 'tList_asInts'
if(any(dNeq(l1%asFloats(),[2.0_pReal,3.0_pReal]))) call IO_error(0,ext_msg='tList_asFloats') if(any(dNeq(l1%asFloats(),[2.0_pReal,3.0_pReal]))) error stop 'tList_asFloats'
if(n%get_asInt(1) /= 2) call IO_error(0,ext_msg='byIndex_asInt') if(n%get_asInt(1) /= 2) error stop 'byIndex_asInt'
if(dNeq(n%get_asFloat(2),3.0_pReal)) call IO_error(0,ext_msg='byIndex_asFloat') if(dNeq(n%get_asFloat(2),3.0_pReal)) error stop 'byIndex_asFloat'
endselect endselect
allocate(tList::l2) allocate(tList::l2)
select type(l2) select type(l2)
class is(tList) class is(tList)
call l2%append(l1) call l2%append(l1)
if(any(l2%get_asInts(1) /= [2,3])) call IO_error(0,ext_msg='byIndex_asInts') if(any(l2%get_asInts(1) /= [2,3])) error stop 'byIndex_asInts'
if(any(dNeq(l2%get_asFloats(1),[2.0_pReal,3.0_pReal]))) call IO_error(0,ext_msg='byIndex_asFloats') if(any(dNeq(l2%get_asFloats(1),[2.0_pReal,3.0_pReal]))) error stop 'byIndex_asFloats'
n => l2 n => l2
end select end select
deallocate(n) deallocate(n)
@ -265,10 +265,10 @@ subroutine selfTest
call l1%append(s2) call l1%append(s2)
n => l1 n => l1
if(any(l1%asBools() .neqv. [.true., .false.])) call IO_error(0,ext_msg='tList_asBools') if(any(l1%asBools() .neqv. [.true., .false.])) error stop 'tList_asBools'
if(any(l1%asStrings() /= ['true ','False'])) call IO_error(0,ext_msg='tList_asStrings') if(any(l1%asStrings() /= ['true ','False'])) error stop 'tList_asStrings'
if(n%get_asBool(2)) call IO_error(0,ext_msg='byIndex_asBool') if(n%get_asBool(2)) error stop 'byIndex_asBool'
if(n%get_asString(1) /= 'true') call IO_error(0,ext_msg='byIndex_asString') if(n%get_asString(1) /= 'true') error stop 'byIndex_asString'
end block end block
end subroutine selfTest end subroutine selfTest

52
src/base64.f90
View File

@ -167,59 +167,59 @@ subroutine selfTest
character(len=*), parameter :: zero_to_three = 'AAECAw==' character(len=*), parameter :: zero_to_three = 'AAECAw=='
! https://en.wikipedia.org/wiki/Base64#Output_padding ! https://en.wikipedia.org/wiki/Base64#Output_padding
if(base64_nChar(20_pI64) /= 28_pI64) call IO_error(0,ext_msg='base64_nChar/20/28') if(base64_nChar(20_pI64) /= 28_pI64) error stop 'base64_nChar/20/28'
if(base64_nChar(19_pI64) /= 28_pI64) call IO_error(0,ext_msg='base64_nChar/19/28') if(base64_nChar(19_pI64) /= 28_pI64) error stop 'base64_nChar/19/28'
if(base64_nChar(18_pI64) /= 24_pI64) call IO_error(0,ext_msg='base64_nChar/18/24') if(base64_nChar(18_pI64) /= 24_pI64) error stop 'base64_nChar/18/24'
if(base64_nChar(17_pI64) /= 24_pI64) call IO_error(0,ext_msg='base64_nChar/17/24') if(base64_nChar(17_pI64) /= 24_pI64) error stop 'base64_nChar/17/24'
if(base64_nChar(16_pI64) /= 24_pI64) call IO_error(0,ext_msg='base64_nChar/16/24') if(base64_nChar(16_pI64) /= 24_pI64) error stop 'base64_nChar/16/24'
if(base64_nByte(4_pI64) /= 3_pI64) call IO_error(0,ext_msg='base64_nByte/4/3') if(base64_nByte(4_pI64) /= 3_pI64) error stop 'base64_nByte/4/3'
if(base64_nByte(8_pI64) /= 6_pI64) call IO_error(0,ext_msg='base64_nByte/8/6') if(base64_nByte(8_pI64) /= 6_pI64) error stop 'base64_nByte/8/6'
bytes = base64_to_bytes(zero_to_three) bytes = base64_to_bytes(zero_to_three)
if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) call IO_error(0,ext_msg='base64_to_bytes//') if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) error stop 'base64_to_bytes//'
bytes = base64_to_bytes(zero_to_three,e=1_pI64) bytes = base64_to_bytes(zero_to_three,e=1_pI64)
if(any(bytes /= int([0],C_SIGNED_CHAR)) .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes//1') if(any(bytes /= int([0],C_SIGNED_CHAR)) .or. size(bytes) /= 1) error stop 'base64_to_bytes//1'
bytes = base64_to_bytes(zero_to_three,e=2_pI64) bytes = base64_to_bytes(zero_to_three,e=2_pI64)
if(any(bytes /= int([0,1],C_SIGNED_CHAR)) .or. size(bytes) /= 2) call IO_error(0,ext_msg='base64_to_bytes//2') if(any(bytes /= int([0,1],C_SIGNED_CHAR)) .or. size(bytes) /= 2) error stop 'base64_to_bytes//2'
bytes = base64_to_bytes(zero_to_three,e=3_pI64) bytes = base64_to_bytes(zero_to_three,e=3_pI64)
if(any(bytes /= int([0,1,2],C_SIGNED_CHAR)) .or. size(bytes) /= 3) call IO_error(0,ext_msg='base64_to_bytes//3') if(any(bytes /= int([0,1,2],C_SIGNED_CHAR)) .or. size(bytes) /= 3) error stop 'base64_to_bytes//3'
bytes = base64_to_bytes(zero_to_three,e=4_pI64) bytes = base64_to_bytes(zero_to_three,e=4_pI64)
if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) call IO_error(0,ext_msg='base64_to_bytes//4') if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) error stop 'base64_to_bytes//4'
bytes = base64_to_bytes(zero_to_three,s=1_pI64) bytes = base64_to_bytes(zero_to_three,s=1_pI64)
if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) call IO_error(0,ext_msg='base64_to_bytes/1/') if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) error stop 'base64_to_bytes/1/'
bytes = base64_to_bytes(zero_to_three,s=2_pI64) bytes = base64_to_bytes(zero_to_three,s=2_pI64)
if(any(bytes /= int([1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 3) call IO_error(0,ext_msg='base64_to_bytes/2/') if(any(bytes /= int([1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 3) error stop 'base64_to_bytes/2/'
bytes = base64_to_bytes(zero_to_three,s=3_pI64) bytes = base64_to_bytes(zero_to_three,s=3_pI64)
if(any(bytes /= int([2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 2) call IO_error(0,ext_msg='base64_to_bytes/3/') if(any(bytes /= int([2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 2) error stop 'base64_to_bytes/3/'
bytes = base64_to_bytes(zero_to_three,s=4_pI64) bytes = base64_to_bytes(zero_to_three,s=4_pI64)
if(any(bytes /= int([3],C_SIGNED_CHAR)) .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes/4/') if(any(bytes /= int([3],C_SIGNED_CHAR)) .or. size(bytes) /= 1) error stop 'base64_to_bytes/4/'
bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=1_pI64) bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=1_pI64)
if(any(bytes /= int([0],C_SIGNED_CHAR)) .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes/1/1') if(any(bytes /= int([0],C_SIGNED_CHAR)) .or. size(bytes) /= 1) error stop 'base64_to_bytes/1/1'
bytes = base64_to_bytes(zero_to_three,s=2_pI64,e=2_pI64) bytes = base64_to_bytes(zero_to_three,s=2_pI64,e=2_pI64)
if(any(bytes /= int([1],C_SIGNED_CHAR)) .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes/2/2') if(any(bytes /= int([1],C_SIGNED_CHAR)) .or. size(bytes) /= 1) error stop 'base64_to_bytes/2/2'
bytes = base64_to_bytes(zero_to_three,s=3_pI64,e=3_pI64) bytes = base64_to_bytes(zero_to_three,s=3_pI64,e=3_pI64)
if(any(bytes /= int([2],C_SIGNED_CHAR)) .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes/3/3') if(any(bytes /= int([2],C_SIGNED_CHAR)) .or. size(bytes) /= 1) error stop 'base64_to_bytes/3/3'
bytes = base64_to_bytes(zero_to_three,s=4_pI64,e=4_pI64) bytes = base64_to_bytes(zero_to_three,s=4_pI64,e=4_pI64)
if(any(bytes /= int([3],C_SIGNED_CHAR)) .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes/4/4') if(any(bytes /= int([3],C_SIGNED_CHAR)) .or. size(bytes) /= 1) error stop 'base64_to_bytes/4/4'
bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=2_pI64) bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=2_pI64)
if(any(bytes /= int([0,1],C_SIGNED_CHAR)) .or. size(bytes) /= 2) call IO_error(0,ext_msg='base64_to_bytes/1/2') if(any(bytes /= int([0,1],C_SIGNED_CHAR)) .or. size(bytes) /= 2) error stop 'base64_to_bytes/1/2'
bytes = base64_to_bytes(zero_to_three,s=2_pI64,e=3_pI64) bytes = base64_to_bytes(zero_to_three,s=2_pI64,e=3_pI64)
if(any(bytes /= int([1,2],C_SIGNED_CHAR)) .or. size(bytes) /= 2) call IO_error(0,ext_msg='base64_to_bytes/2/3') if(any(bytes /= int([1,2],C_SIGNED_CHAR)) .or. size(bytes) /= 2) error stop 'base64_to_bytes/2/3'
bytes = base64_to_bytes(zero_to_three,s=3_pI64,e=4_pI64) bytes = base64_to_bytes(zero_to_three,s=3_pI64,e=4_pI64)
if(any(bytes /= int([2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 2) call IO_error(0,ext_msg='base64_to_bytes/3/4') if(any(bytes /= int([2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 2) error stop 'base64_to_bytes/3/4'
bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=3_pI64) bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=3_pI64)
if(any(bytes /= int([0,1,2],C_SIGNED_CHAR)) .or. size(bytes) /= 3) call IO_error(0,ext_msg='base64_to_bytes/1/3') if(any(bytes /= int([0,1,2],C_SIGNED_CHAR)) .or. size(bytes) /= 3) error stop 'base64_to_bytes/1/3'
bytes = base64_to_bytes(zero_to_three,s=2_pI64,e=4_pI64) bytes = base64_to_bytes(zero_to_three,s=2_pI64,e=4_pI64)
if(any(bytes /= int([1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 3) call IO_error(0,ext_msg='base64_to_bytes/2/4') if(any(bytes /= int([1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 3) error stop 'base64_to_bytes/2/4'
bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=4_pI64) bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=4_pI64)
if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) call IO_error(0,ext_msg='base64_to_bytes/1/4') if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) error stop 'base64_to_bytes/1/4'
end subroutine selfTest end subroutine selfTest

1
src/commercialFEM_fileList.f90
View File

@ -3,6 +3,7 @@
!> @brief all DAMASK files without solver !> @brief all DAMASK files without solver
!> @details List of files needed by MSC.Marc !> @details List of files needed by MSC.Marc
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
#include "parallelization.f90"
#include "IO.f90" #include "IO.f90"
#include "YAML_types.f90" #include "YAML_types.f90"
#include "YAML_parse.f90" #include "YAML_parse.f90"

83
src/config.f90
View File

@ -15,22 +15,14 @@ module config
#include <petsc/finclude/petscsys.h> #include <petsc/finclude/petscsys.h>
use petscsys use petscsys
#endif #endif
!$ use OMP_LIB
implicit none implicit none
private private
class(tNode), pointer, public :: & class(tNode), pointer, public :: &
material_root, & config_material, &
numerics_root, & config_numerics, &
debug_root config_debug
integer, protected, public :: &
worldrank = 0, & !< MPI worldrank (/=0 for MPI simulations only)
worldsize = 1 !< MPI worldsize (/=1 for MPI simulations only)
integer(4), protected, public :: &
DAMASK_NumThreadsInt = 0 !< value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive
public :: & public :: &
config_init, & config_init, &
@ -39,27 +31,26 @@ module config
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief calls subroutines that reads material, numerics and debug configuration files !> @brief Real *.yaml configuration files.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine config_init subroutine config_init
write(6,'(/,a)') ' <<<+- config init -+>>>'; flush(6) print'(/,a)', ' <<<+- config init -+>>>'; flush(6)
call parse_material call parse_material
call parse_numerics call parse_numerics
call parse_debug call parse_debug
end subroutine config_init end subroutine config_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief reads material.yaml !> @brief Read material.yaml or <jobname>.yaml.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine parse_material subroutine parse_material
logical :: fileExists logical :: fileExists
character(len=:), allocatable :: fname,flow character(len=:), allocatable :: fname
fname = getSolverJobName()//'.yaml' fname = getSolverJobName()//'.yaml'
inquire(file=fname,exist=fileExists) inquire(file=fname,exist=fileExists)
@ -68,87 +59,53 @@ subroutine parse_material
inquire(file=fname,exist=fileExists) inquire(file=fname,exist=fileExists)
if(.not. fileExists) call IO_error(100,ext_msg=fname) if(.not. fileExists) call IO_error(100,ext_msg=fname)
endif endif
print*, 'reading '//fname; flush(6)
write(6,'(/,a)') ' reading '//fname; flush(6) config_material => YAML_parse_file(fname)
flow = to_flow(IO_read(fname))
material_root => parse_flow(flow)
end subroutine parse_material end subroutine parse_material
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief reads in parameters from numerics.yaml and sets openMP related parameters. Also does !> @brief Read numerics.yaml.
! a sanity check
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine parse_numerics subroutine parse_numerics
!$ integer :: gotDAMASK_NUM_THREADS = 1
integer :: ierr
character(len=:), allocatable :: &
numerics_inFlow
logical :: fexist logical :: fexist
!$ character(len=6) DAMASK_NumThreadsString ! environment variable DAMASK_NUM_THREADS
#ifdef PETSc config_numerics => emptyDict
call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,ierr);CHKERRQ(ierr)
call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,ierr);CHKERRQ(ierr)
#endif
!$ call GET_ENVIRONMENT_VARIABLE(NAME='DAMASK_NUM_THREADS',VALUE=DAMASK_NumThreadsString,STATUS=gotDAMASK_NUM_THREADS) ! get environment variable DAMASK_NUM_THREADS...
!$ if(gotDAMASK_NUM_THREADS /= 0) then ! could not get number of threads, set it to 1
!$ call IO_warning(35,ext_msg='BEGIN:'//DAMASK_NumThreadsString//':END')
!$ DAMASK_NumThreadsInt = 1_4
!$ else
!$ read(DAMASK_NumThreadsString,'(i6)') DAMASK_NumThreadsInt ! read as integer
!$ if (DAMASK_NumThreadsInt < 1_4) DAMASK_NumThreadsInt = 1_4 ! in case of string conversion fails, set it to one
!$ endif
!$ call omp_set_num_threads(DAMASK_NumThreadsInt) ! set number of threads for parallel execution
numerics_root => emptyDict
inquire(file='numerics.yaml', exist=fexist) inquire(file='numerics.yaml', exist=fexist)
if (fexist) then if (fexist) then
write(6,'(a,/)') ' using values from config.yaml file' print*, 'reading numerics.yaml'; flush(6)
flush(6) config_numerics => YAML_parse_file('numerics.yaml')
numerics_inFlow = to_flow(IO_read('numerics.yaml'))
numerics_root => parse_flow(numerics_inFlow)
endif endif
!--------------------------------------------------------------------------------------------------
! openMP parameter
!$ write(6,'(a24,1x,i8,/)') ' number of threads: ',DAMASK_NumThreadsInt
end subroutine parse_numerics end subroutine parse_numerics
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief reads in parameters from debug.yaml !> @brief Read debug.yaml.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine parse_debug subroutine parse_debug
character(len=:), allocatable :: debug_inFlow
logical :: fexist logical :: fexist
#ifdef DEBUG config_debug => emptyDict
write(6,'(a)') achar(27)//'[31m <<<+- DEBUG version -+>>>'//achar(27)//'[0m'
#endif
debug_root => emptyDict
inquire(file='debug.yaml', exist=fexist) inquire(file='debug.yaml', exist=fexist)
fileExists: if (fexist) then fileExists: if (fexist) then
debug_inFlow = to_flow(IO_read('debug.yaml')) print*, 'reading debug.yaml'; flush(6)
debug_root => parse_flow(debug_inFlow) config_debug => YAML_parse_file('debug.yaml')
endif fileExists endif fileExists
end subroutine parse_debug end subroutine parse_debug
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief deallocates material.yaml structure !> @brief Deallocate config_material.
!ToDo: deallocation of numerics debug (optional)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine config_deallocate subroutine config_deallocate
deallocate(material_root) !ToDo: deallocation of numerics and debug (slightly different for optional files) deallocate(config_material)
end subroutine config_deallocate end subroutine config_deallocate

16
src/constitutive.f90
View File

@ -394,17 +394,17 @@ subroutine constitutive_init
elastic, & elastic, &
stiffDegradation stiffDegradation
debug_constitutive => debug_root%get('constitutive', defaultVal=emptyList) debug_constitutive => config_debug%get('constitutive', defaultVal=emptyList)
debugConstitutive%basic = debug_constitutive%contains('basic') debugConstitutive%basic = debug_constitutive%contains('basic')
debugConstitutive%extensive = debug_constitutive%contains('extensive') debugConstitutive%extensive = debug_constitutive%contains('extensive')
debugConstitutive%selective = debug_constitutive%contains('selective') debugConstitutive%selective = debug_constitutive%contains('selective')
debugConstitutive%element = debug_root%get_asInt('element',defaultVal = 1) debugConstitutive%element = config_debug%get_asInt('element',defaultVal = 1)
debugConstitutive%ip = debug_root%get_asInt('integrationpoint',defaultVal = 1) debugConstitutive%ip = config_debug%get_asInt('integrationpoint',defaultVal = 1)
debugConstitutive%grain = debug_root%get_asInt('grain',defaultVal = 1) debugConstitutive%grain = config_debug%get_asInt('grain',defaultVal = 1)
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! initialize elasticity (hooke) !ToDO: Maybe move to elastic submodule along with function homogenizedC? ! initialize elasticity (hooke) !ToDO: Maybe move to elastic submodule along with function homogenizedC?
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID) allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID)
allocate(phase_elasticityInstance(phases%length), source = 0) allocate(phase_elasticityInstance(phases%length), source = 0)
allocate(phase_NstiffnessDegradations(phases%length),source=0) allocate(phase_NstiffnessDegradations(phases%length),source=0)
@ -446,7 +446,7 @@ subroutine constitutive_init
call damage_init call damage_init
call thermal_init call thermal_init
write(6,'(/,a)') ' <<<+- constitutive init -+>>>'; flush(6) print'(/,a)', ' <<<+- constitutive init -+>>>'; flush(6)
constitutive_source_maxSizeDotState = 0 constitutive_source_maxSizeDotState = 0
PhaseLoop2:do p = 1,phases%length PhaseLoop2:do p = 1,phases%length
@ -483,7 +483,7 @@ module function source_active(source_label,src_length) result(active_source)
src src
integer :: p,s integer :: p,s
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(active_source(src_length,phases%length), source = .false. ) allocate(active_source(src_length,phases%length), source = .false. )
do p = 1, phases%length do p = 1, phases%length
phase => phases%get(p) phase => phases%get(p)
@ -515,7 +515,7 @@ module function kinematics_active(kinematics_label,kinematics_length) result(ac
kinematics_type kinematics_type
integer :: p,k integer :: p,k
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(active_kinematics(kinematics_length,phases%length), source = .false. ) allocate(active_kinematics(kinematics_length,phases%length), source = .false. )
do p = 1, phases%length do p = 1, phases%length
phase => phases%get(p) phase => phases%get(p)

2
src/constitutive_damage.f90
View File

@ -117,7 +117,7 @@ module subroutine damage_init
sources, & sources, &
kinematics kinematics
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(sourceState (phases%length)) allocate(sourceState (phases%length))
allocate(phase_Nsources(phases%length),source = 0) ! same for kinematics allocate(phase_Nsources(phases%length),source = 0) ! same for kinematics

6
src/constitutive_plastic.f90
View File

@ -198,7 +198,9 @@ module subroutine plastic_init
integer :: p integer :: p
class(tNode), pointer :: phases class(tNode), pointer :: phases
phases => material_root%get('phase') print'(/,a)', ' <<<+- constitutive_plastic init -+>>>'
phases => config_material%get('phase')
allocate(plasticState(phases%length)) allocate(plasticState(phases%length))
allocate(phase_plasticity(phases%length),source = PLASTICITY_undefined_ID) allocate(phase_plasticity(phases%length),source = PLASTICITY_undefined_ID)
@ -235,7 +237,7 @@ module function plastic_active(plastic_label) result(active_plastic)
pl pl
integer :: p integer :: p
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(active_plastic(phases%length), source = .false. ) allocate(active_plastic(phases%length), source = .false. )
do p = 1, phases%length do p = 1, phases%length
phase => phases%get(p) phase => phases%get(p)

13
src/constitutive_plastic_disloTungsten.f90
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@ -96,23 +96,22 @@ module function plastic_disloTungsten_init() result(myPlasticity)
phase, & phase, &
pl pl
write(6,'(/,a)') ' <<<+- plastic_disloTungsten init -+>>>' print'(/,a)', ' <<<+- plastic_dislotungsten init -+>>>'
write(6,'(/,a)') ' Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
write(6,'(a)') ' https://dx.doi.org/10.1016/j.ijplas.2015.09.002'
myPlasticity = plastic_active('disloTungsten') myPlasticity = plastic_active('disloTungsten')
Ninstance = count(myPlasticity) Ninstance = count(myPlasticity)
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) print'(a,i2)', ' # instances: ',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
print*, 'Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
print*, 'https://dx.doi.org/10.1016/j.ijplas.2015.09.002'
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(state(Ninstance)) allocate(state(Ninstance))
allocate(dotState(Ninstance)) allocate(dotState(Ninstance))
allocate(dependentState(Ninstance)) allocate(dependentState(Ninstance))
phases => material_root%get('phase') phases => config_material%get('phase')
i = 0 i = 0
do p = 1, phases%length do p = 1, phases%length
phase => phases%get(p) phase => phases%get(p)

25
src/constitutive_plastic_dislotwin.f90
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@ -143,29 +143,28 @@ module function plastic_dislotwin_init() result(myPlasticity)
phase, & phase, &
pl pl
write(6,'(/,a)') ' <<<+- constitutive_dislotwin init -+>>>' print'(/,a)', ' <<<+- plastic_dislotwin init -+>>>'
write(6,'(/,a)') ' Ma and Roters, Acta Materialia 52(12):3603–3612, 2004'
write(6,'(a)') ' https://doi.org/10.1016/j.actamat.2004.04.012'
write(6,'(/,a)') ' Roters et al., Computational Materials Science 39:91–95, 2007'
write(6,'(a)') ' https://doi.org/10.1016/j.commatsci.2006.04.014'
write(6,'(/,a)') ' Wong et al., Acta Materialia 118:140–151, 2016'
write(6,'(a,/)') ' https://doi.org/10.1016/j.actamat.2016.07.032'
myPlasticity = plastic_active('dislotwin') myPlasticity = plastic_active('dislotwin')
Ninstance = count(myPlasticity) Ninstance = count(myPlasticity)
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) print'(a,i2)', ' # instances: ',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
print*, 'Ma and Roters, Acta Materialia 52(12):3603–3612, 2004'
print*, 'https://doi.org/10.1016/j.actamat.2004.04.012'//IO_EOL
print*, 'Roters et al., Computational Materials Science 39:91–95, 2007'
print*, 'https://doi.org/10.1016/j.commatsci.2006.04.014'//IO_EOL
print*, 'Wong et al., Acta Materialia 118:140–151, 2016'
print*, 'https://doi.org/10.1016/j.actamat.2016.07.032'
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(state(Ninstance)) allocate(state(Ninstance))
allocate(dotState(Ninstance)) allocate(dotState(Ninstance))
allocate(dependentState(Ninstance)) allocate(dependentState(Ninstance))
phases => material_root%get('phase') phases => config_material%get('phase')
i = 0 i = 0
do p = 1, phases%length do p = 1, phases%length
phase => phases%get(p) phase => phases%get(p)

14
src/constitutive_plastic_isotropic.f90
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@ -67,23 +67,21 @@ module function plastic_isotropic_init() result(myPlasticity)
phase, & phase, &
pl pl
write(6,'(/,a)') ' <<<+- plastic_isotropic init -+>>>' print'(/,a)', ' <<<+- plastic_isotropic init -+>>>'
write(6,'(/,a)') ' Maiti and Eisenlohr, Scripta Materialia 145:37–40, 2018'
write(6,'(a)') ' https://doi.org/10.1016/j.scriptamat.2017.09.047'
myPlasticity = plastic_active('isotropic') myPlasticity = plastic_active('isotropic')
Ninstance = count(myPlasticity) Ninstance = count(myPlasticity)
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) print'(a,i2)', ' # instances: ',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
print*, 'Maiti and Eisenlohr, Scripta Materialia 145:37–40, 2018'
print*, 'https://doi.org/10.1016/j.scriptamat.2017.09.047'
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(state(Ninstance)) allocate(state(Ninstance))
allocate(dotState(Ninstance)) allocate(dotState(Ninstance))
phases => material_root%get('phase') phases => config_material%get('phase')
i = 0 i = 0
do p = 1, phases%length do p = 1, phases%length
phase => phases%get(p) phase => phases%get(p)

7
src/constitutive_plastic_kinehardening.f90
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@ -79,12 +79,11 @@ module function plastic_kinehardening_init() result(myPlasticity)
phase, & phase, &
pl pl
write(6,'(/,a)') ' <<<+- plastic_kinehardening init -+>>>' print'(/,a)', ' <<<+- plastic_kinehardening init -+>>>'
myPlasticity = plastic_active('kinehardening') myPlasticity = plastic_active('kinehardening')
Ninstance = count(myPlasticity) Ninstance = count(myPlasticity)
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) print'(a,i2)', ' # instances: ',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
allocate(param(Ninstance)) allocate(param(Ninstance))
@ -92,7 +91,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
allocate(dotState(Ninstance)) allocate(dotState(Ninstance))
allocate(deltaState(Ninstance)) allocate(deltaState(Ninstance))
phases => material_root%get('phase') phases => config_material%get('phase')
i = 0 i = 0
do p = 1, phases%length do p = 1, phases%length
phase => phases%get(p) phase => phases%get(p)

8
src/constitutive_plastic_none.f90
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@ -9,7 +9,7 @@ submodule(constitutive:constitutive_plastic) plastic_none
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief module initialization !> @brief Perform module initialization.
!> @details reads in material parameters, allocates arrays, and does sanity checks !> @details reads in material parameters, allocates arrays, and does sanity checks
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module function plastic_none_init() result(myPlasticity) module function plastic_none_init() result(myPlasticity)
@ -24,9 +24,9 @@ module function plastic_none_init() result(myPlasticity)
phase, & phase, &
pl pl
write(6,'(/,a)') ' <<<+- plastic_none init -+>>>' print'(/,a)', ' <<<+- plastic_none init -+>>>'
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(myPlasticity(phases%length), source = .false.) allocate(myPlasticity(phases%length), source = .false.)
do p = 1, phases%length do p = 1, phases%length
phase => phases%get(p) phase => phases%get(p)
@ -35,7 +35,7 @@ module function plastic_none_init() result(myPlasticity)
enddo enddo
Ninstance = count(myPlasticity) Ninstance = count(myPlasticity)
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) print'(a,i2)', ' # instances: ',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
do p = 1, phases%length do p = 1, phases%length

21
src/constitutive_plastic_nonlocal.f90
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@ -159,8 +159,9 @@ submodule(constitutive:constitutive_plastic) plastic_nonlocal
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief module initialization !> @brief Perform module initialization.
!> @details reads in material parameters, allocates arrays, and does sanity checks !> @details reads in material parameters, allocates arrays, and does sanity checks
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module function plastic_nonlocal_init() result(myPlasticity) module function plastic_nonlocal_init() result(myPlasticity)
@ -184,23 +185,21 @@ module function plastic_nonlocal_init() result(myPlasticity)
phase, & phase, &
pl pl
write(6,'(/,a)') ' <<<+- plastic_nonlocal init -+>>>' print'(/,a)', ' <<<+- plastic_nonlocal init -+>>>'
write(6,'(/,a)') ' Reuber et al., Acta Materialia 71:333–348, 2014'
write(6,'(a)') ' https://doi.org/10.1016/j.actamat.2014.03.012'
write(6,'(/,a)') ' Kords, Dissertation RWTH Aachen, 2014'
write(6,'(a)') ' http://publications.rwth-aachen.de/record/229993'
myPlasticity = plastic_active('nonlocal') myPlasticity = plastic_active('nonlocal')
Ninstance = count(myPlasticity) Ninstance = count(myPlasticity)
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) print'(a,i2)', ' # instances: ',Ninstance; flush(6)
if(Ninstance == 0) then if(Ninstance == 0) then
call geometry_plastic_nonlocal_disable call geometry_plastic_nonlocal_disable
return return
endif endif
print*, 'Reuber et al., Acta Materialia 71:333–348, 2014'
print*, 'https://doi.org/10.1016/j.actamat.2014.03.012'//IO_EOL
print*, 'Kords, Dissertation RWTH Aachen, 2014'
print*, 'http://publications.rwth-aachen.de/record/229993'//IO_EOL
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(state(Ninstance)) allocate(state(Ninstance))
@ -209,7 +208,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
allocate(deltaState(Ninstance)) allocate(deltaState(Ninstance))
allocate(microstructure(Ninstance)) allocate(microstructure(Ninstance))
phases => material_root%get('phase') phases => config_material%get('phase')
i = 0 i = 0
do p = 1, phases%length do p = 1, phases%length
phase => phases%get(p) phase => phases%get(p)

8
src/constitutive_plastic_phenopowerlaw.f90
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@ -88,20 +88,18 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
phase, & phase, &
pl pl
write(6,'(/,a)') ' <<<+- plastic_phenopowerlaw init -+>>>' print'(/,a)', ' <<<+- plastic_phenopowerlaw init -+>>>'
myPlasticity = plastic_active('phenopowerlaw') myPlasticity = plastic_active('phenopowerlaw')
Ninstance = count(myPlasticity) Ninstance = count(myPlasticity)
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) print'(a,i2)', ' # instances: ',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(state(Ninstance)) allocate(state(Ninstance))
allocate(dotState(Ninstance)) allocate(dotState(Ninstance))
phases => material_root%get('phase') phases => config_material%get('phase')
i = 0 i = 0
do p = 1, phases%length do p = 1, phases%length
phase => phases%get(p) phase => phases%get(p)

25
src/crystallite.f90
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@ -10,6 +10,7 @@
module crystallite module crystallite
use prec use prec
use parallelization
use IO use IO
use HDF5_utilities use HDF5_utilities
use DAMASK_interface use DAMASK_interface
@ -81,8 +82,6 @@ module crystallite
iJacoLpresiduum, & !< frequency of Jacobian update of residuum in Lp iJacoLpresiduum, & !< frequency of Jacobian update of residuum in Lp
nState, & !< state loop limit nState, & !< state loop limit
nStress !< stress loop limit nStress !< stress loop limit
character(len=:), allocatable :: &
integrator !< integration scheme
real(pReal) :: & real(pReal) :: &
subStepMinCryst, & !< minimum (relative) size of sub-step allowed during cutback subStepMinCryst, & !< minimum (relative) size of sub-step allowed during cutback
subStepSizeCryst, & !< size of first substep when cutback subStepSizeCryst, & !< size of first substep when cutback
@ -149,13 +148,13 @@ subroutine crystallite_init
write(6,'(/,a)') ' <<<+- crystallite init -+>>>' write(6,'(/,a)') ' <<<+- crystallite init -+>>>'
debug_crystallite => debug_root%get('crystallite', defaultVal=emptyList) debug_crystallite => config_debug%get('crystallite', defaultVal=emptyList)
debugCrystallite%basic = debug_crystallite%contains('basic') debugCrystallite%basic = debug_crystallite%contains('basic')
debugCrystallite%extensive = debug_crystallite%contains('extensive') debugCrystallite%extensive = debug_crystallite%contains('extensive')
debugCrystallite%selective = debug_crystallite%contains('selective') debugCrystallite%selective = debug_crystallite%contains('selective')
debugCrystallite%element = debug_root%get_asInt('element', defaultVal=1) debugCrystallite%element = config_debug%get_asInt('element', defaultVal=1)
debugCrystallite%ip = debug_root%get_asInt('integrationpoint', defaultVal=1) debugCrystallite%ip = config_debug%get_asInt('integrationpoint', defaultVal=1)
debugCrystallite%grain = debug_root%get_asInt('grain', defaultVal=1) debugCrystallite%grain = config_debug%get_asInt('grain', defaultVal=1)
cMax = homogenization_maxNgrains cMax = homogenization_maxNgrains
iMax = discretization_nIP iMax = discretization_nIP
@ -188,7 +187,7 @@ subroutine crystallite_init
allocate(crystallite_requested(cMax,iMax,eMax), source=.false.) allocate(crystallite_requested(cMax,iMax,eMax), source=.false.)
allocate(crystallite_converged(cMax,iMax,eMax), source=.true.) allocate(crystallite_converged(cMax,iMax,eMax), source=.true.)
num_crystallite => numerics_root%get('crystallite',defaultVal=emptyDict) num_crystallite => config_numerics%get('crystallite',defaultVal=emptyDict)
num%subStepMinCryst = num_crystallite%get_asFloat ('subStepMin', defaultVal=1.0e-3_pReal) num%subStepMinCryst = num_crystallite%get_asFloat ('subStepMin', defaultVal=1.0e-3_pReal)
num%subStepSizeCryst = num_crystallite%get_asFloat ('subStepSize', defaultVal=0.25_pReal) num%subStepSizeCryst = num_crystallite%get_asFloat ('subStepSize', defaultVal=0.25_pReal)
@ -199,7 +198,6 @@ subroutine crystallite_init
num%rtol_crystalliteStress = num_crystallite%get_asFloat ('rtol_Stress', defaultVal=1.0e-6_pReal) num%rtol_crystalliteStress = num_crystallite%get_asFloat ('rtol_Stress', defaultVal=1.0e-6_pReal)
num%atol_crystalliteStress = num_crystallite%get_asFloat ('atol_Stress', defaultVal=1.0e-8_pReal) num%atol_crystalliteStress = num_crystallite%get_asFloat ('atol_Stress', defaultVal=1.0e-8_pReal)
num%iJacoLpresiduum = num_crystallite%get_asInt ('iJacoLpresiduum', defaultVal=1) num%iJacoLpresiduum = num_crystallite%get_asInt ('iJacoLpresiduum', defaultVal=1)
num%integrator = num_crystallite%get_asString('integrator', defaultVal='FPI')
num%nState = num_crystallite%get_asInt ('nState', defaultVal=20) num%nState = num_crystallite%get_asInt ('nState', defaultVal=20)
num%nStress = num_crystallite%get_asInt ('nStress', defaultVal=40) num%nStress = num_crystallite%get_asInt ('nStress', defaultVal=40)
@ -219,8 +217,7 @@ subroutine crystallite_init
if(num%nState < 1) call IO_error(301,ext_msg='nState') if(num%nState < 1) call IO_error(301,ext_msg='nState')
if(num%nStress< 1) call IO_error(301,ext_msg='nStress') if(num%nStress< 1) call IO_error(301,ext_msg='nStress')
select case(num_crystallite%get_asString('integrator',defaultVal='FPI'))
select case(num%integrator)
case('FPI') case('FPI')
integrateState => integrateStateFPI integrateState => integrateStateFPI
case('Euler') case('Euler')
@ -235,7 +232,7 @@ subroutine crystallite_init
call IO_error(301,ext_msg='integrator') call IO_error(301,ext_msg='integrator')
end select end select
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(output_constituent(phases%length)) allocate(output_constituent(phases%length))
do c = 1, phases%length do c = 1, phases%length
@ -575,7 +572,7 @@ subroutine crystallite_stressTangent
lhs_3333 = crystallite_subdt(c,i,e)*math_mul3333xx3333(dSdFe,temp_3333) & lhs_3333 = crystallite_subdt(c,i,e)*math_mul3333xx3333(dSdFe,temp_3333) &
+ math_mul3333xx3333(dSdFi,dFidS) + math_mul3333xx3333(dSdFi,dFidS)
call math_invert(temp_99,error,math_identity2nd(9)+math_3333to99(lhs_3333)) call math_invert(temp_99,error,math_eye(9)+math_3333to99(lhs_3333))
if (error) then if (error) then
call IO_warning(warning_ID=600,el=e,ip=i,g=c, & call IO_warning(warning_ID=600,el=e,ip=i,g=c, &
ext_msg='inversion error in analytic tangent calculation') ext_msg='inversion error in analytic tangent calculation')
@ -946,7 +943,7 @@ function integrateStress(ipc,ip,el,timeFraction) result(broken)
do o=1,3; do p=1,3 do o=1,3; do p=1,3
dFe_dLp(o,1:3,p,1:3) = - dt * A(o,p)*transpose(invFi_new) ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j) dFe_dLp(o,1:3,p,1:3) = - dt * A(o,p)*transpose(invFi_new) ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j)
enddo; enddo enddo; enddo
dRLp_dLp = math_identity2nd(9) & dRLp_dLp = math_eye(9) &
- math_3333to99(math_mul3333xx3333(math_mul3333xx3333(dLp_dS,dS_dFe),dFe_dLp)) - math_3333to99(math_mul3333xx3333(math_mul3333xx3333(dLp_dS,dS_dFe),dFe_dLp))
temp_9 = math_33to9(residuumLp) temp_9 = math_33to9(residuumLp)
call dgesv(9,1,dRLp_dLp,9,devNull_9,temp_9,9,ierr) ! solve dRLp/dLp * delta Lp = -res for delta Lp call dgesv(9,1,dRLp_dLp,9,devNull_9,temp_9,9,ierr) ! solve dRLp/dLp * delta Lp = -res for delta Lp
@ -991,7 +988,7 @@ function integrateStress(ipc,ip,el,timeFraction) result(broken)
do o=1,3; do p=1,3 do o=1,3; do p=1,3
dFi_dLi(1:3,1:3,o,p) = matmul(matmul(Fi_new,dFi_dLi(1:3,1:3,o,p)),Fi_new) dFi_dLi(1:3,1:3,o,p) = matmul(matmul(Fi_new,dFi_dLi(1:3,1:3,o,p)),Fi_new)
enddo; enddo enddo; enddo
dRLi_dLi = math_identity2nd(9) & dRLi_dLi = math_eye(9) &
- math_3333to99(math_mul3333xx3333(dLi_dS, math_mul3333xx3333(dS_dFe, dFe_dLi) & - math_3333to99(math_mul3333xx3333(dLi_dS, math_mul3333xx3333(dS_dFe, dFe_dLi) &
+ math_mul3333xx3333(dS_dFi, dFi_dLi))) & + math_mul3333xx3333(dS_dFi, dFi_dLi))) &
- math_3333to99(math_mul3333xx3333(dLi_dFi, dFi_dLi)) - math_3333to99(math_mul3333xx3333(dLi_dFi, dFi_dLi))

4
src/damage_local.f90
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@ -53,14 +53,14 @@ subroutine damage_local_init
!---------------------------------------------------------------------------------------------- !----------------------------------------------------------------------------------------------
! read numerics parameter and do sanity check ! read numerics parameter and do sanity check
num_generic => numerics_root%get('generic',defaultVal=emptyDict) num_generic => config_numerics%get('generic',defaultVal=emptyDict)
num%residualStiffness = num_generic%get_asFloat('residualStiffness', defaultVal=1.0e-6_pReal) num%residualStiffness = num_generic%get_asFloat('residualStiffness', defaultVal=1.0e-6_pReal)
if (num%residualStiffness < 0.0_pReal) call IO_error(301,ext_msg='residualStiffness') if (num%residualStiffness < 0.0_pReal) call IO_error(301,ext_msg='residualStiffness')
Ninstance = count(damage_type == DAMAGE_local_ID) Ninstance = count(damage_type == DAMAGE_local_ID)
allocate(param(Ninstance)) allocate(param(Ninstance))
material_homogenization => material_root%get('homogenization') material_homogenization => config_material%get('homogenization')
do h = 1, material_homogenization%length do h = 1, material_homogenization%length
if (damage_type(h) /= DAMAGE_LOCAL_ID) cycle if (damage_type(h) /= DAMAGE_LOCAL_ID) cycle
homog => material_homogenization%get(h) homog => material_homogenization%get(h)

4
src/damage_nonlocal.f90
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@ -57,13 +57,13 @@ subroutine damage_nonlocal_init
!------------------------------------------------------------------------------------ !------------------------------------------------------------------------------------
! read numerics parameter ! read numerics parameter
num_generic => numerics_root%get('generic',defaultVal= emptyDict) num_generic => config_numerics%get('generic',defaultVal= emptyDict)
num%charLength = num_generic%get_asFloat('charLength',defaultVal=1.0_pReal) num%charLength = num_generic%get_asFloat('charLength',defaultVal=1.0_pReal)
Ninstance = count(damage_type == DAMAGE_nonlocal_ID) Ninstance = count(damage_type == DAMAGE_nonlocal_ID)
allocate(param(Ninstance)) allocate(param(Ninstance))
material_homogenization => material_root%get('homogenization') material_homogenization => config_material%get('homogenization')
do h = 1, material_homogenization%length do h = 1, material_homogenization%length
if (damage_type(h) /= DAMAGE_NONLOCAL_ID) cycle if (damage_type(h) /= DAMAGE_NONLOCAL_ID) cycle
homog => material_homogenization%get(h) homog => material_homogenization%get(h)

16
src/element.f90
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@ -924,14 +924,14 @@ subroutine tElement_init(self,elemType)
write(6,'(/,a)') ' <<<+- element_init -+>>>'; flush(6) write(6,'(/,a)') ' <<<+- element_init -+>>>'; flush(6)
write(6,*) ' element type: ',self%elemType print*, 'element type: ',self%elemType
write(6,*) ' geom type: ',self%geomType print*, ' geom type: ',self%geomType
write(6,*) ' cell type: ',self%cellType print*, ' cell type: ',self%cellType
write(6,*) ' # node: ',self%Nnodes print*, ' # node: ',self%Nnodes
write(6,*) ' # IP: ',self%nIPs print*, ' # IP: ',self%nIPs
write(6,*) ' # cellnode: ',self%Ncellnodes print*, ' # cellnode: ',self%Ncellnodes
write(6,*) ' # cellnode/cell: ',self%NcellnodesPerCell print*, ' # cellnode/cell: ',self%NcellnodesPerCell
write(6,*) ' # IP neighbor: ',self%nIPneighbors print*, ' # IP neighbor: ',self%nIPneighbors
end subroutine tElement_init end subroutine tElement_init

9
src/grid/DAMASK_grid.f90
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@ -10,6 +10,7 @@ program DAMASK_grid
#include <petsc/finclude/petscsys.h> #include <petsc/finclude/petscsys.h>
use PETScsys use PETScsys
use prec use prec
use parallelization
use DAMASK_interface use DAMASK_interface
use IO use IO
use config use config
@ -113,7 +114,7 @@ program DAMASK_grid
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! reading field paramters from numerics file and do sanity checks ! reading field paramters from numerics file and do sanity checks
num_grid => numerics_root%get('grid', defaultVal=emptyDict) num_grid => config_numerics%get('grid', defaultVal=emptyDict)
stagItMax = num_grid%get_asInt('maxStaggeredIter',defaultVal=10) stagItMax = num_grid%get_asInt('maxStaggeredIter',defaultVal=10)
maxCutBack = num_grid%get_asInt('maxCutBack',defaultVal=3) maxCutBack = num_grid%get_asInt('maxCutBack',defaultVal=3)
@ -123,7 +124,7 @@ program DAMASK_grid
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! assign mechanics solver depending on selected type ! assign mechanics solver depending on selected type
debug_grid => debug_root%get('grid',defaultVal=emptyList) debug_grid => config_debug%get('grid',defaultVal=emptyList)
select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic'))) select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic')))
case ('Basic') case ('Basic')
mech_init => grid_mech_spectral_basic_init mech_init => grid_mech_spectral_basic_init
@ -158,7 +159,7 @@ program DAMASK_grid
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! reading information from load case file and to sanity checks ! reading information from load case file and to sanity checks
fileContent = IO_readlines(trim(loadCaseFile)) fileContent = IO_readlines(trim(interface_loadFile))
if(size(fileContent) == 0) call IO_error(307,ext_msg='No load case specified') if(size(fileContent) == 0) call IO_error(307,ext_msg='No load case specified')
allocate (loadCases(0)) ! array of load cases allocate (loadCases(0)) ! array of load cases
@ -178,7 +179,7 @@ program DAMASK_grid
end select end select
enddo enddo
if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1) & ! sanity check if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1) & ! sanity check
call IO_error(error_ID=837,el=currentLoadCase,ext_msg = trim(loadCaseFile)) ! error message for incomplete loadcase call IO_error(error_ID=837,el=currentLoadCase,ext_msg = trim(interface_loadFile)) ! error message for incomplete loadcase
newLoadCase%stress%myType='stress' newLoadCase%stress%myType='stress'
field = 1 field = 1

51
src/grid/discretization_grid.f90
View File

@ -9,6 +9,7 @@ module discretization_grid
use PETScsys use PETScsys
use prec use prec
use parallelization
use system_routines use system_routines
use base64 use base64
use zlib use zlib
@ -66,12 +67,16 @@ subroutine discretization_grid_init(restart)
write(6,'(/,a)') ' <<<+- discretization_grid init -+>>>'; flush(6) write(6,'(/,a)') ' <<<+- discretization_grid init -+>>>'; flush(6)
if(index(geometryFile,'.vtr') /= 0) then if(index(interface_geomFile,'.vtr') /= 0) then
call readVTR(grid,geomSize,origin,microstructureAt) call readVTR(grid,geomSize,origin,microstructureAt)
else else
call readGeom(grid,geomSize,origin,microstructureAt) call readGeom(grid,geomSize,origin,microstructureAt)
endif endif
print'(/,a,3(i12 ))', ' grid a b c: ', grid
print'(a,3(es12.5))', ' size x y z: ', geomSize
print'(a,3(es12.5))', ' origin x y z: ', origin
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! grid solver specific quantities ! grid solver specific quantities
if(worldsize>grid(3)) call IO_error(894, ext_msg='number of processes exceeds grid(3)') if(worldsize>grid(3)) call IO_error(894, ext_msg='number of processes exceeds grid(3)')
@ -92,8 +97,8 @@ subroutine discretization_grid_init(restart)
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! debug parameters ! debug parameters
debug_element = debug_root%get_asInt('element',defaultVal=1) debug_element = config_debug%get_asInt('element',defaultVal=1)
debug_ip = debug_root%get_asInt('integrationpoint',defaultVal=1) debug_ip = config_debug%get_asInt('integrationpoint',defaultVal=1)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! general discretization ! general discretization
@ -172,10 +177,10 @@ subroutine readGeom(grid,geomSize,origin,microstructure)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! read raw data as stream ! read raw data as stream
inquire(file = trim(geometryFile), size=fileLength) inquire(file = trim(interface_geomFile), size=fileLength)
open(newunit=fileUnit, file=trim(geometryFile), access='stream',& open(newunit=fileUnit, file=trim(interface_geomFile), access='stream',&
status='old', position='rewind', action='read',iostat=myStat) status='old', position='rewind', action='read',iostat=myStat)
if(myStat /= 0) call IO_error(100,ext_msg=trim(geometryFile)) if(myStat /= 0) call IO_error(100,ext_msg=trim(interface_geomFile))
allocate(character(len=fileLength)::rawData) allocate(character(len=fileLength)::rawData)
read(fileUnit) rawData read(fileUnit) rawData
close(fileUnit) close(fileUnit)
@ -326,10 +331,10 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! read raw data as stream ! read raw data as stream
inquire(file = trim(geometryFile), size=fileLength) inquire(file = trim(interface_geomFile), size=fileLength)
open(newunit=fileUnit, file=trim(geometryFile), access='stream',& open(newunit=fileUnit, file=trim(interface_geomFile), access='stream',&
status='old', position='rewind', action='read',iostat=myStat) status='old', position='rewind', action='read',iostat=myStat)
if(myStat /= 0) call IO_error(100,ext_msg=trim(geometryFile)) if(myStat /= 0) call IO_error(100,ext_msg=trim(interface_geomFile))
allocate(character(len=fileLength)::fileContent) allocate(character(len=fileLength)::fileContent)
read(fileUnit) fileContent read(fileUnit) fileContent
close(fileUnit) close(fileUnit)
@ -457,13 +462,13 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
select case(dataType) select case(dataType)
case('Int32') case('Int32')
as_Int = int(bytes_to_C_INT32_T(asBytes(base64_str,headerType,compressed))) as_Int = int(prec_bytesToC_INT32_T(asBytes(base64_str,headerType,compressed)))
case('Int64') case('Int64')
as_Int = int(bytes_to_C_INT64_T(asBytes(base64_str,headerType,compressed))) as_Int = int(prec_bytesToC_INT64_T(asBytes(base64_str,headerType,compressed)))
case('Float32') case('Float32')
as_Int = int(bytes_to_C_FLOAT (asBytes(base64_str,headerType,compressed))) as_Int = int(prec_bytesToC_FLOAT (asBytes(base64_str,headerType,compressed)))
case('Float64') case('Float64')
as_Int = int(bytes_to_C_DOUBLE (asBytes(base64_str,headerType,compressed))) as_Int = int(prec_bytesToC_DOUBLE (asBytes(base64_str,headerType,compressed)))
case default case default
call IO_error(844_pInt,ext_msg='unknown data type: '//trim(dataType)) call IO_error(844_pInt,ext_msg='unknown data type: '//trim(dataType))
end select end select
@ -485,13 +490,13 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
select case(dataType) select case(dataType)
case('Int32') case('Int32')
as_pReal = real(bytes_to_C_INT32_T(asBytes(base64_str,headerType,compressed)),pReal) as_pReal = real(prec_bytesToC_INT32_T(asBytes(base64_str,headerType,compressed)),pReal)
case('Int64') case('Int64')
as_pReal = real(bytes_to_C_INT64_T(asBytes(base64_str,headerType,compressed)),pReal) as_pReal = real(prec_bytesToC_INT64_T(asBytes(base64_str,headerType,compressed)),pReal)
case('Float32') case('Float32')
as_pReal = real(bytes_to_C_FLOAT (asBytes(base64_str,headerType,compressed)),pReal) as_pReal = real(prec_bytesToC_FLOAT (asBytes(base64_str,headerType,compressed)),pReal)
case('Float64') case('Float64')
as_pReal = real(bytes_to_C_DOUBLE (asBytes(base64_str,headerType,compressed)),pReal) as_pReal = real(prec_bytesToC_DOUBLE (asBytes(base64_str,headerType,compressed)),pReal)
case default case default
call IO_error(844_pInt,ext_msg='unknown data type: '//trim(dataType)) call IO_error(844_pInt,ext_msg='unknown data type: '//trim(dataType))
end select end select
@ -538,15 +543,15 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
integer(pI64) :: headerLen, nBlock, b,s,e integer(pI64) :: headerLen, nBlock, b,s,e
if (headerType == 'UInt32') then if (headerType == 'UInt32') then
temp = int(bytes_to_C_INT32_T(base64_to_bytes(base64_str(:base64_nChar(4_pI64)))),pI64) temp = int(prec_bytesToC_INT32_T(base64_to_bytes(base64_str(:base64_nChar(4_pI64)))),pI64)
nBlock = int(temp(1),pI64) nBlock = int(temp(1),pI64)
headerLen = 4_pI64 * (3_pI64 + nBlock) headerLen = 4_pI64 * (3_pI64 + nBlock)
temp = int(bytes_to_C_INT32_T(base64_to_bytes(base64_str(:base64_nChar(headerLen)))),pI64) temp = int(prec_bytesToC_INT32_T(base64_to_bytes(base64_str(:base64_nChar(headerLen)))),pI64)
elseif(headerType == 'UInt64') then elseif(headerType == 'UInt64') then
temp = int(bytes_to_C_INT64_T(base64_to_bytes(base64_str(:base64_nChar(8_pI64)))),pI64) temp = int(prec_bytesToC_INT64_T(base64_to_bytes(base64_str(:base64_nChar(8_pI64)))),pI64)
nBlock = int(temp(1),pI64) nBlock = int(temp(1),pI64)
headerLen = 8_pI64 * (3_pI64 + nBlock) headerLen = 8_pI64 * (3_pI64 + nBlock)
temp = int(bytes_to_C_INT64_T(base64_to_bytes(base64_str(:base64_nChar(headerLen)))),pI64) temp = int(prec_bytesToC_INT64_T(base64_to_bytes(base64_str(:base64_nChar(headerLen)))),pI64)
endif endif
allocate(size_inflated(nBlock),source=temp(2)) allocate(size_inflated(nBlock),source=temp(2))
@ -584,13 +589,13 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
s=0_pI64 s=0_pI64
if (headerType == 'UInt32') then if (headerType == 'UInt32') then
do while(s+base64_nChar(4_pI64)<(len(base64_str,pI64))) do while(s+base64_nChar(4_pI64)<(len(base64_str,pI64)))
nByte = int(bytes_to_C_INT32_T(base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(4_pI64)))),pI64) nByte = int(prec_bytesToC_INT32_T(base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(4_pI64)))),pI64)
bytes = [bytes,base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(4_pI64+nByte(1))),5_pI64)] bytes = [bytes,base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(4_pI64+nByte(1))),5_pI64)]
s = s + base64_nChar(4_pI64+nByte(1)) s = s + base64_nChar(4_pI64+nByte(1))
enddo enddo
elseif(headerType == 'UInt64') then elseif(headerType == 'UInt64') then
do while(s+base64_nChar(8_pI64)<(len(base64_str,pI64))) do while(s+base64_nChar(8_pI64)<(len(base64_str,pI64)))
nByte = int(bytes_to_C_INT64_T(base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(8_pI64)))),pI64) nByte = int(prec_bytesToC_INT64_T(base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(8_pI64)))),pI64)
bytes = [bytes,base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(8_pI64+nByte(1))),9_pI64)] bytes = [bytes,base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(8_pI64+nByte(1))),9_pI64)]
s = s + base64_nChar(8_pI64+nByte(1)) s = s + base64_nChar(8_pI64+nByte(1))
enddo enddo

7
src/grid/grid_damage_spectral.f90
View File

@ -11,12 +11,13 @@ module grid_damage_spectral
use PETScsnes use PETScsnes
use prec use prec
use parallelization
use IO use IO
use spectral_utilities use spectral_utilities
use discretization_grid use discretization_grid
use damage_nonlocal use damage_nonlocal
use config
use YAML_types use YAML_types
use config
implicit none implicit none
private private
@ -83,12 +84,12 @@ subroutine grid_damage_spectral_init
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks ! read numerical parameters and do sanity checks
num_grid => numerics_root%get('grid',defaultVal=emptyDict) num_grid => config_numerics%get('grid',defaultVal=emptyDict)
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250) num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
num%eps_damage_atol = num_grid%get_asFloat ('eps_damage_atol',defaultVal=1.0e-2_pReal) num%eps_damage_atol = num_grid%get_asFloat ('eps_damage_atol',defaultVal=1.0e-2_pReal)
num%eps_damage_rtol = num_grid%get_asFloat ('eps_damage_rtol',defaultVal=1.0e-6_pReal) num%eps_damage_rtol = num_grid%get_asFloat ('eps_damage_rtol',defaultVal=1.0e-6_pReal)
num_generic => numerics_root%get('generic',defaultVal=emptyDict) num_generic => config_numerics%get('generic',defaultVal=emptyDict)
num%residualStiffness = num_generic%get_asFloat('residualStiffness', defaultVal=1.0e-6_pReal) num%residualStiffness = num_generic%get_asFloat('residualStiffness', defaultVal=1.0e-6_pReal)
if (num%residualStiffness < 0.0_pReal) call IO_error(301,ext_msg='residualStiffness') if (num%residualStiffness < 0.0_pReal) call IO_error(301,ext_msg='residualStiffness')

5
src/grid/grid_mech_FEM.f90
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@ -11,6 +11,7 @@ module grid_mech_FEM
use PETScsnes use PETScsnes
use prec use prec
use parallelization
use DAMASK_interface use DAMASK_interface
use HDF5_utilities use HDF5_utilities
use math use math
@ -125,12 +126,12 @@ subroutine grid_mech_FEM_init
!----------------------------------------------------------------------------------------------- !-----------------------------------------------------------------------------------------------
! debugging options ! debugging options
debug_grid => debug_root%get('grid', defaultVal=emptyList) debug_grid => config_debug%get('grid', defaultVal=emptyList)
debugRotation = debug_grid%contains('rotation') debugRotation = debug_grid%contains('rotation')
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameter and do sanity checks ! read numerical parameter and do sanity checks
num_grid => numerics_root%get('grid',defaultVal=emptyDict) num_grid => config_numerics%get('grid',defaultVal=emptyDict)
num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal) num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal)
num%eps_div_rtol = num_grid%get_asFloat ('eps_div_rtol', defaultVal=5.0e-4_pReal) num%eps_div_rtol = num_grid%get_asFloat ('eps_div_rtol', defaultVal=5.0e-4_pReal)
num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol', defaultVal=1.0e3_pReal) num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol', defaultVal=1.0e3_pReal)

5
src/grid/grid_mech_spectral_basic.f90
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@ -11,6 +11,7 @@ module grid_mech_spectral_basic
use PETScsnes use PETScsnes
use prec use prec
use parallelization
use DAMASK_interface use DAMASK_interface
use HDF5_utilities use HDF5_utilities
use math use math
@ -119,12 +120,12 @@ subroutine grid_mech_spectral_basic_init
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! debugging options ! debugging options
debug_grid => debug_root%get('grid', defaultVal=emptyList) debug_grid => config_debug%get('grid', defaultVal=emptyList)
debugRotation = debug_grid%contains('rotation') debugRotation = debug_grid%contains('rotation')
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks ! read numerical parameters and do sanity checks
num_grid => numerics_root%get('grid',defaultVal=emptyDict) num_grid => config_numerics%get('grid',defaultVal=emptyDict)
num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.) num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.)
num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal) num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal)

5
src/grid/grid_mech_spectral_polarisation.f90
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@ -11,6 +11,7 @@ module grid_mech_spectral_polarisation
use PETScsnes use PETScsnes
use prec use prec
use parallelization
use DAMASK_interface use DAMASK_interface
use HDF5_utilities use HDF5_utilities
use math use math
@ -129,12 +130,12 @@ subroutine grid_mech_spectral_polarisation_init
!------------------------------------------------------------------------------------------------ !------------------------------------------------------------------------------------------------
! debugging options ! debugging options
debug_grid => debug_root%get('grid',defaultVal=emptyList) debug_grid => config_debug%get('grid',defaultVal=emptyList)
debugRotation = debug_grid%contains('rotation') debugRotation = debug_grid%contains('rotation')
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameters ! read numerical parameters
num_grid => numerics_root%get('grid',defaultVal=emptyDict) num_grid => config_numerics%get('grid',defaultVal=emptyDict)
num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.) num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.)
num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal) num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal)

3
src/grid/grid_thermal_spectral.f90
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@ -11,6 +11,7 @@ module grid_thermal_spectral
use PETScsnes use PETScsnes
use prec use prec
use parallelization
use IO use IO
use spectral_utilities use spectral_utilities
use discretization_grid use discretization_grid
@ -80,7 +81,7 @@ subroutine grid_thermal_spectral_init
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameter and do sanity checks ! read numerical parameter and do sanity checks
num_grid => numerics_root%get('grid',defaultVal=emptyDict) num_grid => config_numerics%get('grid',defaultVal=emptyDict)
num%itmax = num_grid%get_asInt ('itmax', defaultVal=250) num%itmax = num_grid%get_asInt ('itmax', defaultVal=250)
num%eps_thermal_atol = num_grid%get_asFloat ('eps_thermal_atol',defaultVal=1.0e-2_pReal) num%eps_thermal_atol = num_grid%get_asFloat ('eps_thermal_atol',defaultVal=1.0e-2_pReal)
num%eps_thermal_rtol = num_grid%get_asFloat ('eps_thermal_rtol',defaultVal=1.0e-6_pReal) num%eps_thermal_rtol = num_grid%get_asFloat ('eps_thermal_rtol',defaultVal=1.0e-6_pReal)

58
src/grid/spectral_utilities.f90
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@ -10,11 +10,11 @@ module spectral_utilities
use prec use prec
use DAMASK_interface use DAMASK_interface
use parallelization
use math use math
use rotations use rotations
use IO use IO
use discretization_grid use discretization_grid
use config
use discretization use discretization
use homogenization use homogenization
@ -109,15 +109,10 @@ module spectral_utilities
end type tSolutionParams end type tSolutionParams
type, private :: tNumerics type, private :: tNumerics
real(pReal) :: &
FFTW_timelimit !< timelimit for FFTW plan creation, see www.fftw.org
integer :: & integer :: &
divergence_correction !< scale divergence/curl calculation: [0: no correction, 1: size scaled to 1, 2: size scaled to Npoints] divergence_correction !< scale divergence/curl calculation: [0: no correction, 1: size scaled to 1, 2: size scaled to Npoints]
logical :: & logical :: &
memory_efficient !< calculate gamma operator on the fly memory_efficient !< calculate gamma operator on the fly
character(len=:), allocatable :: &
spectral_derivative, & !< approximation used for derivatives in Fourier space
FFTW_plan_mode !< FFTW plan mode, see www.fftw.org
end type tNumerics end type tNumerics
type(tNumerics), private :: num ! numerics parameters. Better name? type(tNumerics), private :: num ! numerics parameters. Better name?
@ -191,23 +186,23 @@ subroutine spectral_utilities_init
num_grid, & num_grid, &
debug_grid ! pointer to grid debug options debug_grid ! pointer to grid debug options
write(6,'(/,a)') ' <<<+- spectral_utilities init -+>>>' print'(/,a)', ' <<<+- spectral_utilities init -+>>>'
write(6,'(/,a)') ' Diehl, Diploma Thesis TU München, 2010' print*, 'Diehl, Diploma Thesis TU München, 2010'
write(6,'(a)') ' https://doi.org/10.13140/2.1.3234.3840' print*, 'https://doi.org/10.13140/2.1.3234.3840'//IO_EOL
write(6,'(/,a)') ' Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013' print*, 'Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
write(6,'(a)') ' https://doi.org/10.1016/j.ijplas.2012.09.012' print*, 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015' print*, 'Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
write(6,'(a)') ' https://doi.org/10.1016/j.ijplas.2014.02.006' print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'//IO_EOL
write(6,'(/,a)') ' Shanthraj et al., Handbook of Mechanics of Materials, 2019' print*, 'Shanthraj et al., Handbook of Mechanics of Materials, 2019'
write(6,'(a)') ' https://doi.org/10.1007/978-981-10-6855-3_80' print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! set debugging parameters ! set debugging parameters
debug_grid => debug_root%get('grid',defaultVal=emptyList) debug_grid => config_debug%get('grid',defaultVal=emptyList)
debugGeneral = debug_grid%contains('basic') debugGeneral = debug_grid%contains('basic')
debugRotation = debug_grid%contains('rotation') debugRotation = debug_grid%contains('rotation')
debugPETSc = debug_grid%contains('petsc') debugPETSc = debug_grid%contains('petsc')
@ -218,7 +213,7 @@ subroutine spectral_utilities_init
trim(PETScDebug), & trim(PETScDebug), &
' add more using the PETSc_Options keyword in numerics.yaml '; flush(6) ' add more using the PETSc_Options keyword in numerics.yaml '; flush(6)
num_grid => numerics_root%get('grid',defaultVal=emptyDict) num_grid => config_numerics%get('grid',defaultVal=emptyDict)
call PETScOptionsClear(PETSC_NULL_OPTIONS,ierr) call PETScOptionsClear(PETSC_NULL_OPTIONS,ierr)
CHKERRQ(ierr) CHKERRQ(ierr)
@ -231,19 +226,13 @@ subroutine spectral_utilities_init
grid1Red = grid(1)/2 + 1 grid1Red = grid(1)/2 + 1
wgt = 1.0/real(product(grid),pReal) wgt = 1.0/real(product(grid),pReal)
write(6,'(/,a,3(i12 ))') ' grid a b c: ', grid num%memory_efficient = num_grid%get_asInt('memory_efficient', defaultVal=1) > 0 ! ToDo: should be logical in YAML file
write(6,'(a,3(es12.5))') ' size x y z: ', geomSize
num%memory_efficient = num_grid%get_asInt ('memory_efficient', defaultVal=1) > 0
num%FFTW_timelimit = num_grid%get_asFloat ('fftw_timelimit', defaultVal=-1.0_pReal)
num%divergence_correction = num_grid%get_asInt('divergence_correction', defaultVal=2) num%divergence_correction = num_grid%get_asInt('divergence_correction', defaultVal=2)
num%spectral_derivative = num_grid%get_asString('derivative', defaultVal='continuous')
num%FFTW_plan_mode = num_grid%get_asString('fftw_plan_mode', defaultVal='FFTW_MEASURE')
if (num%divergence_correction < 0 .or. num%divergence_correction > 2) & if (num%divergence_correction < 0 .or. num%divergence_correction > 2) &
call IO_error(301,ext_msg='divergence_correction') call IO_error(301,ext_msg='divergence_correction')
select case (num%spectral_derivative) select case (num_grid%get_asString('derivative',defaultVal='continuous'))
case ('continuous') case ('continuous')
spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID
case ('central_difference') case ('central_difference')
@ -251,7 +240,7 @@ subroutine spectral_utilities_init
case ('FWBW_difference') case ('FWBW_difference')
spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID
case default case default
call IO_error(892,ext_msg=trim(num%spectral_derivative)) call IO_error(892,ext_msg=trim(num_grid%get_asString('derivative')))
end select end select
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -272,8 +261,7 @@ subroutine spectral_utilities_init
scaledGeomSize = geomSize scaledGeomSize = geomSize
endif endif
select case(IO_lc(num_grid%get_asString('fftw_plan_mode',defaultVal='FFTW_MEASURE')))
select case(IO_lc(num%FFTW_plan_mode)) ! setting parameters for the plan creation of FFTW. Basically a translation from fftw3.f
case('fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution case('fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution
FFTW_planner_flag = FFTW_ESTIMATE FFTW_planner_flag = FFTW_ESTIMATE
case('fftw_measure') case('fftw_measure')
@ -283,14 +271,14 @@ subroutine spectral_utilities_init
case('fftw_exhaustive') case('fftw_exhaustive')
FFTW_planner_flag = FFTW_EXHAUSTIVE FFTW_planner_flag = FFTW_EXHAUSTIVE
case default case default
call IO_warning(warning_ID=47,ext_msg=trim(IO_lc(num%FFTW_plan_mode))) call IO_warning(warning_ID=47,ext_msg=trim(IO_lc(num_grid%get_asString('fftw_plan_mode'))))
FFTW_planner_flag = FFTW_MEASURE FFTW_planner_flag = FFTW_MEASURE
end select end select
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! general initialization of FFTW (see manual on fftw.org for more details) ! general initialization of FFTW (see manual on fftw.org for more details)
if (pReal /= C_DOUBLE .or. kind(1) /= C_INT) call IO_error(0,ext_msg='Fortran to C') ! check for correct precision in C if (pReal /= C_DOUBLE .or. kind(1) /= C_INT) error stop 'C and Fortran datatypes do not match'
call fftw_set_timelimit(num%FFTW_timelimit) ! set timelimit for plan creation call fftw_set_timelimit(num_grid%get_asFloat('fftw_timelimit',defaultVal=-1.0_pReal))
if (debugGeneral) write(6,'(/,a)') ' FFTW initialized'; flush(6) if (debugGeneral) write(6,'(/,a)') ' FFTW initialized'; flush(6)
@ -731,7 +719,7 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! check if inversion was successful ! check if inversion was successful
sTimesC = matmul(c_reduced,s_reduced) sTimesC = matmul(c_reduced,s_reduced)
errmatinv = errmatinv .or. any(dNeq(sTimesC,math_identity2nd(size_reduced),1.0e-12_pReal)) errmatinv = errmatinv .or. any(dNeq(sTimesC,math_eye(size_reduced),1.0e-12_pReal))
if (debugGeneral .or. errmatinv) then if (debugGeneral .or. errmatinv) then
write(formatString, '(i2)') size_reduced write(formatString, '(i2)') size_reduced
formatString = '(/,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))' formatString = '(/,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))'
@ -1104,11 +1092,13 @@ end subroutine utilities_updateCoords
subroutine utilities_saveReferenceStiffness subroutine utilities_saveReferenceStiffness
integer :: & integer :: &
fileUnit fileUnit,ierr
if (worldrank == 0) then if (worldrank == 0) then
write(6,'(a)') ' writing reference stiffness data required for restart to file'; flush(6) write(6,'(a)') ' writing reference stiffness data required for restart to file'; flush(6)
fileUnit = IO_open_binary(trim(getSolverJobName())//'.C_ref','w') open(newunit=fileUnit, file=getSolverJobName()//'.C_ref',&
status='replace',access='stream',action='write',iostat=ierr)
if(ierr /=0) call IO_error(100,ext_msg='could not open file '//getSolverJobName()//'.C_ref')
write(fileUnit) C_ref write(fileUnit) C_ref
close(fileUnit) close(fileUnit)
endif endif

10
src/homogenization.f90
View File

@ -149,20 +149,20 @@ subroutine homogenization_init
num_homogGeneric, & num_homogGeneric, &
debug_homogenization debug_homogenization
debug_homogenization => debug_root%get('homogenization', defaultVal=emptyList) debug_homogenization => config_debug%get('homogenization', defaultVal=emptyList)
debugHomog%basic = debug_homogenization%contains('basic') debugHomog%basic = debug_homogenization%contains('basic')
debugHomog%extensive = debug_homogenization%contains('extensive') debugHomog%extensive = debug_homogenization%contains('extensive')
debugHomog%selective = debug_homogenization%contains('selective') debugHomog%selective = debug_homogenization%contains('selective')
debugHomog%element = debug_root%get_asInt('element',defaultVal = 1) debugHomog%element = config_debug%get_asInt('element',defaultVal = 1)
debugHomog%ip = debug_root%get_asInt('integrationpoint',defaultVal = 1) debugHomog%ip = config_debug%get_asInt('integrationpoint',defaultVal = 1)
debugHomog%grain = debug_root%get_asInt('grain',defaultVal = 1) debugHomog%grain = config_debug%get_asInt('grain',defaultVal = 1)
if (debugHomog%grain < 1 & if (debugHomog%grain < 1 &
.or. debugHomog%grain > homogenization_Ngrains(material_homogenizationAt(debugHomog%element))) & .or. debugHomog%grain > homogenization_Ngrains(material_homogenizationAt(debugHomog%element))) &
call IO_error(602,ext_msg='constituent', el=debugHomog%element, g=debugHomog%grain) call IO_error(602,ext_msg='constituent', el=debugHomog%element, g=debugHomog%grain)
num_homog => numerics_root%get('homogenization',defaultVal=emptyDict) num_homog => config_numerics%get('homogenization',defaultVal=emptyDict)
num_homogMech => num_homog%get('mech',defaultVal=emptyDict) num_homogMech => num_homog%get('mech',defaultVal=emptyDict)
num_homogGeneric => num_homog%get('generic',defaultVal=emptyDict) num_homogGeneric => num_homog%get('generic',defaultVal=emptyDict)

30
src/homogenization_mech_RGC.f90
View File

@ -139,7 +139,7 @@ module subroutine mech_RGC_init(num_homogMech)
if (num%volDiscrPow <= 0.0_pReal) call IO_error(301,ext_msg='volDiscrPw_RGC') if (num%volDiscrPow <= 0.0_pReal) call IO_error(301,ext_msg='volDiscrPw_RGC')
material_homogenization => material_root%get('homogenization') material_homogenization => config_material%get('homogenization')
do h = 1, size(homogenization_type) do h = 1, size(homogenization_type)
if (homogenization_type(h) /= HOMOGENIZATION_RGC_ID) cycle if (homogenization_type(h) /= HOMOGENIZATION_RGC_ID) cycle
homog => material_homogenization%get(h) homog => material_homogenization%get(h)
@ -244,7 +244,7 @@ module subroutine mech_RGC_partitionDeformation(F,avgF,instance,of)
do i = 1,3 do i = 1,3
write(6,'(1x,3(e15.8,1x))')(F(i,j,iGrain), j = 1,3) write(6,'(1x,3(e15.8,1x))')(F(i,j,iGrain), j = 1,3)
enddo enddo
write(6,*)' ' print*,' '
flush(6) flush(6)
endif endif
#endif #endif
@ -307,7 +307,7 @@ module procedure mech_RGC_updateState
do i = 1,size(stt%relaxationVector(:,of)) do i = 1,size(stt%relaxationVector(:,of))
write(6,'(1x,2(e15.8,1x))') stt%relaxationVector(i,of) write(6,'(1x,2(e15.8,1x))') stt%relaxationVector(i,of)
enddo enddo
write(6,*)' ' print*,' '
endif endif
#endif #endif
@ -330,7 +330,7 @@ module procedure mech_RGC_updateState
(R(i,j,iGrain), j = 1,3), & (R(i,j,iGrain), j = 1,3), &
(D(i,j,iGrain), j = 1,3) (D(i,j,iGrain), j = 1,3)
enddo enddo
write(6,*)' ' print*,' '
enddo enddo
endif endif
#endif #endif
@ -371,7 +371,7 @@ module procedure mech_RGC_updateState
if (debugHomog%extensive) then if (debugHomog%extensive) then
write(6,'(1x,a30,1x,i3)')'Traction at interface: ',iNum write(6,'(1x,a30,1x,i3)')'Traction at interface: ',iNum
write(6,'(1x,3(e15.8,1x))')(tract(iNum,j), j = 1,3) write(6,'(1x,3(e15.8,1x))')(tract(iNum,j), j = 1,3)
write(6,*)' ' print*,' '
endif endif
#endif #endif
enddo enddo
@ -513,7 +513,7 @@ module procedure mech_RGC_updateState
do i = 1,3*nIntFaceTot do i = 1,3*nIntFaceTot
write(6,'(1x,100(e11.4,1x))')(smatrix(i,j), j = 1,3*nIntFaceTot) write(6,'(1x,100(e11.4,1x))')(smatrix(i,j), j = 1,3*nIntFaceTot)
enddo enddo
write(6,*)' ' print*,' '
flush(6) flush(6)
endif endif
#endif #endif
@ -573,7 +573,7 @@ module procedure mech_RGC_updateState
do i = 1,3*nIntFaceTot do i = 1,3*nIntFaceTot
write(6,'(1x,100(e11.4,1x))')(pmatrix(i,j), j = 1,3*nIntFaceTot) write(6,'(1x,100(e11.4,1x))')(pmatrix(i,j), j = 1,3*nIntFaceTot)
enddo enddo
write(6,*)' ' print*,' '
flush(6) flush(6)
endif endif
#endif #endif
@ -592,7 +592,7 @@ module procedure mech_RGC_updateState
do i = 1,3*nIntFaceTot do i = 1,3*nIntFaceTot
write(6,'(1x,100(e11.4,1x))')(rmatrix(i,j), j = 1,3*nIntFaceTot) write(6,'(1x,100(e11.4,1x))')(rmatrix(i,j), j = 1,3*nIntFaceTot)
enddo enddo
write(6,*)' ' print*,' '
flush(6) flush(6)
endif endif
#endif #endif
@ -607,7 +607,7 @@ module procedure mech_RGC_updateState
do i = 1,3*nIntFaceTot do i = 1,3*nIntFaceTot
write(6,'(1x,100(e11.4,1x))')(jmatrix(i,j), j = 1,3*nIntFaceTot) write(6,'(1x,100(e11.4,1x))')(jmatrix(i,j), j = 1,3*nIntFaceTot)
enddo enddo
write(6,*)' ' print*,' '
flush(6) flush(6)
endif endif
#endif #endif
@ -623,7 +623,7 @@ module procedure mech_RGC_updateState
do i = 1,3*nIntFaceTot do i = 1,3*nIntFaceTot
write(6,'(1x,100(e11.4,1x))')(jnverse(i,j), j = 1,3*nIntFaceTot) write(6,'(1x,100(e11.4,1x))')(jnverse(i,j), j = 1,3*nIntFaceTot)
enddo enddo
write(6,*)' ' print*,' '
flush(6) flush(6)
endif endif
#endif #endif
@ -650,7 +650,7 @@ module procedure mech_RGC_updateState
do i = 1,size(stt%relaxationVector(:,of)) do i = 1,size(stt%relaxationVector(:,of))
write(6,'(1x,2(e15.8,1x))') stt%relaxationVector(i,of) write(6,'(1x,2(e15.8,1x))') stt%relaxationVector(i,of)
enddo enddo
write(6,*)' ' print*,' '
flush(6) flush(6)
endif endif
#endif #endif
@ -699,7 +699,7 @@ module procedure mech_RGC_updateState
if (debugActive) then if (debugActive) then
write(6,'(1x,a20,2(1x,i3))')'Correction factor: ',ip,el write(6,'(1x,a20,2(1x,i3))')'Correction factor: ',ip,el
write(6,*) surfCorr print*, surfCorr
endif endif
#endif #endif
@ -740,7 +740,7 @@ module procedure mech_RGC_updateState
#ifdef DEBUG #ifdef DEBUG
if (debugActive) then if (debugActive) then
write(6,'(1x,a20,i2,1x,a20,1x,i3)')'Mismatch to face: ',intFace(1),'neighbor grain: ',iGNghb write(6,'(1x,a20,i2,1x,a20,1x,i3)')'Mismatch to face: ',intFace(1),'neighbor grain: ',iGNghb
write(6,*) transpose(nDef) print*, transpose(nDef)
write(6,'(1x,a20,e11.4)')'with magnitude: ',nDefNorm write(6,'(1x,a20,e11.4)')'with magnitude: ',nDefNorm
endif endif
#endif #endif
@ -758,7 +758,7 @@ module procedure mech_RGC_updateState
#ifdef DEBUG #ifdef DEBUG
if (debugActive) then if (debugActive) then
write(6,'(1x,a20,i2)')'Penalty of grain: ',iGrain write(6,'(1x,a20,i2)')'Penalty of grain: ',iGrain
write(6,*) transpose(rPen(1:3,1:3,iGrain)) print*, transpose(rPen(1:3,1:3,iGrain))
endif endif
#endif #endif
@ -808,7 +808,7 @@ module procedure mech_RGC_updateState
if (debugHomog%extensive & if (debugHomog%extensive &
.and. param(instance)%of_debug == of) then .and. param(instance)%of_debug == of) then
write(6,'(1x,a30,i2)')'Volume penalty of grain: ',i write(6,'(1x,a30,i2)')'Volume penalty of grain: ',i
write(6,*) transpose(vPen(:,:,i)) print*, transpose(vPen(:,:,i))
endif endif
#endif #endif
enddo enddo

2
src/homogenization_mech_isostrain.f90
View File

@ -44,7 +44,7 @@ module subroutine mech_isostrain_init
allocate(param(Ninstance)) ! one container of parameters per instance allocate(param(Ninstance)) ! one container of parameters per instance
material_homogenization => material_root%get('homogenization') material_homogenization => config_material%get('homogenization')
do h = 1, size(homogenization_type) do h = 1, size(homogenization_type)
if (homogenization_type(h) /= HOMOGENIZATION_ISOSTRAIN_ID) cycle if (homogenization_type(h) /= HOMOGENIZATION_ISOSTRAIN_ID) cycle
homog => material_homogenization%get(h) homog => material_homogenization%get(h)

2
src/kinematics_cleavage_opening.f90
View File

@ -53,7 +53,7 @@ module function kinematics_cleavage_opening_init(kinematics_length) result(myKin
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(kinematics_cleavage_opening_instance(phases%length), source=0) allocate(kinematics_cleavage_opening_instance(phases%length), source=0)

2
src/kinematics_slipplane_opening.f90
View File

@ -56,7 +56,7 @@ module function kinematics_slipplane_opening_init(kinematics_length) result(myKi
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(kinematics_slipplane_opening_instance(phases%length), source=0) allocate(kinematics_slipplane_opening_instance(phases%length), source=0)
allocate(param(Ninstance)) allocate(param(Ninstance))

2
src/kinematics_thermal_expansion.f90
View File

@ -46,7 +46,7 @@ module function kinematics_thermal_expansion_init(kinematics_length) result(myKi
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(kinematics_thermal_expansion_instance(phases%length), source=0) allocate(kinematics_thermal_expansion_instance(phases%length), source=0)

20
src/lattice.f90
View File

@ -459,7 +459,7 @@ subroutine lattice_init
write(6,'(/,a)') ' <<<+- lattice init -+>>>'; flush(6) write(6,'(/,a)') ' <<<+- lattice init -+>>>'; flush(6)
phases => material_root%get('phase') phases => config_material%get('phase')
Nphases = phases%length Nphases = phases%length
allocate(lattice_structure(Nphases),source = lattice_UNDEFINED_ID) allocate(lattice_structure(Nphases),source = lattice_UNDEFINED_ID)
@ -738,7 +738,7 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
type(rotation) :: R type(rotation) :: R
integer :: i integer :: i
if (abs(sense) /= 1) call IO_error(0,ext_msg='lattice_nonSchmidMatrix') if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
coordinateSystem = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,& coordinateSystem = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,&
'bcc',0.0_pReal) 'bcc',0.0_pReal)
@ -2299,7 +2299,7 @@ end function equivalent_mu
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief check correctness of some lattice functions !> @brief Check correctness of some lattice functions.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine selfTest subroutine selfTest
@ -2314,21 +2314,19 @@ subroutine selfTest
system = reshape([1.0_pReal+r(1),0.0_pReal,0.0_pReal, 0.0_pReal,1.0_pReal+r(2),0.0_pReal],[6,1]) system = reshape([1.0_pReal+r(1),0.0_pReal,0.0_pReal, 0.0_pReal,1.0_pReal+r(2),0.0_pReal],[6,1])
CoSy = buildCoordinateSystem([1],[1],system,'fcc',0.0_pReal) CoSy = buildCoordinateSystem([1],[1],system,'fcc',0.0_pReal)
if(any(dNeq(CoSy(1:3,1:3,1),math_I3))) & if(any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem'
call IO_error(0)
call random_number(C) call random_number(C)
C(1,1) = C(1,1) + 1.0_pReal C(1,1) = C(1,1) + 1.0_pReal
C = applyLatticeSymmetryC66(C,'iso') C = applyLatticeSymmetryC66(C,'iso')
if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) & if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt'
call IO_error(0,ext_msg='equivalent_mu/voigt') if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss'
if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) &
call IO_error(0,ext_msg='equivalent_mu/reuss')
lambda = C(1,2) lambda = C(1,2)
if(dNeq(lambda*0.5_pReal/(lambda+equivalent_mu(C,'voigt')),equivalent_nu(C,'voigt'),1.0e-12_pReal)) & if(dNeq(lambda*0.5_pReal/(lambda+equivalent_mu(C,'voigt')),equivalent_nu(C,'voigt'),1.0e-12_pReal)) &
call IO_error(0,ext_msg='equivalent_nu/voigt') error stop 'equivalent_nu/voigt'
if(dNeq(lambda*0.5_pReal/(lambda+equivalent_mu(C,'reuss')),equivalent_nu(C,'reuss'),1.0e-12_pReal)) & if(dNeq(lambda*0.5_pReal/(lambda+equivalent_mu(C,'reuss')),equivalent_nu(C,'reuss'),1.0e-12_pReal)) &
call IO_error(0,ext_msg='equivalent_nu/reuss') error stop 'equivalent_nu/reuss'
end subroutine selfTest end subroutine selfTest

453
src/list.f90
View File

@ -1,453 +0,0 @@
!-------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Linked list
!--------------------------------------------------------------------------------------------------
module list
use prec
use IO
implicit none
private
type, private :: tPartitionedString
character(len=:), allocatable :: val
integer, dimension(:), allocatable :: pos
end type tPartitionedString
type, public :: tPartitionedStringList
type(tPartitionedString) :: string
type(tPartitionedStringList), pointer :: next => null()
contains
procedure :: add => add
procedure :: show => show
procedure :: free => free
! currently, a finalize is needed for all shapes of tPartitionedStringList.
! with Fortran 2015, we can define one recursive elemental function
! https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/543326
final :: finalize, &
finalizeArray
procedure :: keyExists => keyExists
procedure :: countKeys => countKeys
procedure :: getFloat => getFloat
procedure :: getInt => getInt
procedure :: getString => getString
procedure :: getFloats => getFloats
procedure :: getInts => getInts
procedure :: getStrings => getStrings
end type tPartitionedStringList
contains
!--------------------------------------------------------------------------------------------------
!> @brief add element
!> @details Adds a string together with the start/end position of chunks in this string. The new
!! element is added at the end of the list. Empty strings are not added. All strings are converted
!! to lower case. The data is not stored in the new element but in the current.
!--------------------------------------------------------------------------------------------------
subroutine add(this,string)
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: string
type(tPartitionedStringList), pointer :: new, temp
if (IO_isBlank(string)) return
allocate(new)
temp => this
do while (associated(temp%next))
temp => temp%next
enddo
temp%string%val = IO_lc (trim(string))
temp%string%pos = IO_stringPos(trim(string))
temp%next => new
end subroutine add
!--------------------------------------------------------------------------------------------------
!> @brief prints all elements
!> @details Strings are printed in order of insertion (FIFO)
!--------------------------------------------------------------------------------------------------
subroutine show(this)
class(tPartitionedStringList), target, intent(in) :: this
type(tPartitionedStringList), pointer :: item
item => this
do while (associated(item%next))
write(6,'(a)') ' '//trim(item%string%val)
item => item%next
enddo
end subroutine show
!--------------------------------------------------------------------------------------------------
!> @brief empties list and frees associated memory
!> @details explicit interface to reset list. Triggers final statement (and following chain reaction)
!--------------------------------------------------------------------------------------------------
subroutine free(this)
class(tPartitionedStringList), intent(inout) :: this
if(associated(this%next)) deallocate(this%next)
end subroutine free
!--------------------------------------------------------------------------------------------------
!> @brief empties list and frees associated memory
!> @details called when variable goes out of scope. Triggers chain reaction for list
!--------------------------------------------------------------------------------------------------
recursive subroutine finalize(this)
type(tPartitionedStringList), intent(inout) :: this
if(associated(this%next)) deallocate(this%next)
end subroutine finalize
!--------------------------------------------------------------------------------------------------
!> @brief cleans entire array of linke lists
!> @details called when variable goes out of scope and deallocates the list at each array entry
!--------------------------------------------------------------------------------------------------
subroutine finalizeArray(this)
integer :: i
type(tPartitionedStringList), intent(inout), dimension(:) :: this
type(tPartitionedStringList), pointer :: temp ! bug in Gfortran?
do i=1, size(this)
if (associated(this(i)%next)) then
temp => this(i)%next
!deallocate(this(i)) !internal compiler error: in gfc_build_final_call, at fortran/trans.c:975
deallocate(temp)
endif
enddo
end subroutine finalizeArray
!--------------------------------------------------------------------------------------------------
!> @brief reports wether a given key (string value at first position) exists in the list
!--------------------------------------------------------------------------------------------------
logical function keyExists(this,key)
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
type(tPartitionedStringList), pointer :: item
keyExists = .false.
item => this
do while (associated(item%next) .and. .not. keyExists)
keyExists = trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)
item => item%next
enddo
end function keyExists
!--------------------------------------------------------------------------------------------------
!> @brief count number of key appearances
!> @details traverses list and counts each occurrence of specified key
!--------------------------------------------------------------------------------------------------
integer function countKeys(this,key)
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
type(tPartitionedStringList), pointer :: item
countKeys = 0
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) &
countKeys = countKeys + 1
item => item%next
enddo
end function countKeys
!--------------------------------------------------------------------------------------------------
!> @brief gets float value of for a given key from a linked list
!> @details gets the last value if the key occurs more than once. If key is not found exits with
!! error unless default is given
!--------------------------------------------------------------------------------------------------
real(pReal) function getFloat(this,key,defaultVal)
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
real(pReal), intent(in), optional :: defaultVal
type(tPartitionedStringList), pointer :: item
logical :: found
getFloat = huge(1.0) ! suppress warning about unitialized value
found = present(defaultVal)
if (found) getFloat = defaultVal
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
getFloat = IO_FloatValue(item%string%val,item%string%pos,2)
endif
item => item%next
enddo
if (.not. found) call IO_error(140,ext_msg=key)
end function getFloat
!--------------------------------------------------------------------------------------------------
!> @brief gets integer value of for a given key from a linked list
!> @details gets the last value if the key occurs more than once. If key is not found exits with
!! error unless default is given
!--------------------------------------------------------------------------------------------------
integer function getInt(this,key,defaultVal)
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
integer, intent(in), optional :: defaultVal
type(tPartitionedStringList), pointer :: item
logical :: found
getInt = huge(1) ! suppress warning about unitialized value
found = present(defaultVal)
if (found) getInt = defaultVal
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
getInt = IO_IntValue(item%string%val,item%string%pos,2)
endif
item => item%next
enddo
if (.not. found) call IO_error(140,ext_msg=key)
end function getInt
!--------------------------------------------------------------------------------------------------
!> @brief gets string value of for a given key from a linked list
!> @details gets the last value if the key occurs more than once. If key is not found exits with
!! error unless default is given. If raw is true, the the complete string is returned, otherwise
!! the individual chunks are returned
!--------------------------------------------------------------------------------------------------
character(len=pStringLen) function getString(this,key,defaultVal,raw)
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
character(len=*), intent(in), optional :: defaultVal
logical, intent(in), optional :: raw
type(tPartitionedStringList), pointer :: item
logical :: found, &
whole
if (present(raw)) then
whole = raw
else
whole = .false.
endif
found = present(defaultVal)
if (found) then
if (len_trim(defaultVal) > len(getString)) call IO_error(0,ext_msg='getString')
getString = trim(defaultVal)
endif
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
if (whole) then
getString = trim(item%string%val(item%string%pos(4):)) ! raw string starting a second chunk
else
getString = IO_StringValue(item%string%val,item%string%pos,2)
endif
endif
item => item%next
enddo
if (.not. found) call IO_error(140,ext_msg=key)
end function getString
!--------------------------------------------------------------------------------------------------
!> @brief gets array of float values of for a given key from a linked list
!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
!! values from the last occurrence. If key is not found exits with error unless default is given.
!--------------------------------------------------------------------------------------------------
function getFloats(this,key,defaultVal,requiredSize)
real(pReal), dimension(:), allocatable :: getFloats
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
real(pReal), dimension(:), intent(in), optional :: defaultVal
integer, intent(in), optional :: requiredSize
type(tPartitionedStringList), pointer :: item
integer :: i
logical :: found, &
cumulative
cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
found = .false.
allocate(getFloats(0))
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (.not. cumulative) getFloats = [real(pReal)::]
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
do i = 2, item%string%pos(1)
getFloats = [getFloats,IO_FloatValue(item%string%val,item%string%pos,i)]
enddo
endif
item => item%next
enddo
if (.not. found) then
if (present(defaultVal)) then; getFloats = defaultVal; else; call IO_error(140,ext_msg=key); endif
endif
if (present(requiredSize)) then
if(requiredSize /= size(getFloats)) call IO_error(146,ext_msg=key)
endif
end function getFloats
!--------------------------------------------------------------------------------------------------
!> @brief gets array of integer values of for a given key from a linked list
!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
!! values from the last occurrence. If key is not found exits with error unless default is given.
!--------------------------------------------------------------------------------------------------
function getInts(this,key,defaultVal,requiredSize)
integer, dimension(:), allocatable :: getInts
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
integer, dimension(:), intent(in), optional :: defaultVal
integer, intent(in), optional :: requiredSize
type(tPartitionedStringList), pointer :: item
integer :: i
logical :: found, &
cumulative
cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
found = .false.
allocate(getInts(0))
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (.not. cumulative) getInts = [integer::]
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
do i = 2, item%string%pos(1)
getInts = [getInts,IO_IntValue(item%string%val,item%string%pos,i)]
enddo
endif
item => item%next
enddo
if (.not. found) then
if (present(defaultVal)) then; getInts = defaultVal; else; call IO_error(140,ext_msg=key); endif
endif
if (present(requiredSize)) then
if(requiredSize /= size(getInts)) call IO_error(146,ext_msg=key)
endif
end function getInts
!--------------------------------------------------------------------------------------------------
!> @brief gets array of string values of for a given key from a linked list
!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
!! values from the last occurrence. If key is not found exits with error unless default is given.
!! If raw is true, the the complete string is returned, otherwise the individual chunks are returned
!--------------------------------------------------------------------------------------------------
function getStrings(this,key,defaultVal,raw)
character(len=pStringLen),dimension(:), allocatable :: getStrings
class(tPartitionedStringList),target, intent(in) :: this
character(len=*), intent(in) :: key
character(len=*), dimension(:), intent(in), optional :: defaultVal
logical, intent(in), optional :: raw
type(tPartitionedStringList), pointer :: item
character(len=pStringLen) :: str
integer :: i
logical :: found, &
whole, &
cumulative
cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
if (present(raw)) then
whole = raw
else
whole = .false.
endif
found = .false.
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (allocated(getStrings) .and. .not. cumulative) deallocate(getStrings)
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
notAllocated: if (.not. allocated(getStrings)) then
if (whole) then
str = item%string%val(item%string%pos(4):)
getStrings = [str]
else
str = IO_StringValue(item%string%val,item%string%pos,2)
allocate(getStrings(1),source=str)
do i=3,item%string%pos(1)
str = IO_StringValue(item%string%val,item%string%pos,i)
getStrings = [getStrings,str]
enddo
endif
else notAllocated
if (whole) then
str = item%string%val(item%string%pos(4):)
getStrings = [getStrings,str]
else
do i=2,item%string%pos(1)
str = IO_StringValue(item%string%val,item%string%pos,i)
getStrings = [getStrings,str]
enddo
endif
endif notAllocated
endif
item => item%next
enddo
if (.not. found) then
if (present(defaultVal)) then
if (len(defaultVal) > len(getStrings)) call IO_error(0,ext_msg='getStrings')
getStrings = defaultVal
else
call IO_error(140,ext_msg=key)
endif
endif
end function getStrings
end module list

8
src/marc/discretization_marc.f90
View File

@ -74,12 +74,12 @@ subroutine discretization_marc_init
!--------------------------------------------------------------------------------- !---------------------------------------------------------------------------------
! read debug parameters ! read debug parameters
debug_e = debug_root%get_asInt('element',defaultVal=1) debug_e = config_debug%get_asInt('element',defaultVal=1)
debug_i = debug_root%get_asInt('integrationpoint',defaultVal=1) debug_i = config_debug%get_asInt('integrationpoint',defaultVal=1)
!-------------------------------------------------------------------------------- !--------------------------------------------------------------------------------
! read numerics parameter and do sanity check ! read numerics parameter and do sanity check
num_commercialFEM => numerics_root%get('commercialFEM',defaultVal = emptyDict) num_commercialFEM => config_numerics%get('commercialFEM',defaultVal = emptyDict)
mesh_unitlength = num_commercialFEM%get_asFloat('unitlength',defaultVal=1.0_pReal) ! set physical extent of a length unit in mesh mesh_unitlength = num_commercialFEM%get_asFloat('unitlength',defaultVal=1.0_pReal) ! set physical extent of a length unit in mesh
if (mesh_unitlength <= 0.0_pReal) call IO_error(301,ext_msg='unitlength') if (mesh_unitlength <= 0.0_pReal) call IO_error(301,ext_msg='unitlength')
@ -197,7 +197,7 @@ subroutine inputRead(elem,node0_elem,connectivity_elem,microstructureAt)
integer, dimension(:,:), allocatable :: & integer, dimension(:,:), allocatable :: &
mapElemSet !< list of elements in elementSet mapElemSet !< list of elements in elementSet
inputFile = IO_read_ASCII(trim(getSolverJobName())//trim(InputFileExtension)) inputFile = IO_readlines(trim(getSolverJobName())//trim(InputFileExtension))
call inputRead_fileFormat(fileFormatVersion, & call inputRead_fileFormat(fileFormatVersion, &
inputFile) inputFile)
call inputRead_tableStyles(initialcondTableStyle,hypoelasticTableStyle, & call inputRead_tableStyles(initialcondTableStyle,hypoelasticTableStyle, &

14
src/material.f90
View File

@ -167,21 +167,21 @@ subroutine material_init(restart)
write(6,'(/,a)') ' <<<+- material init -+>>>'; flush(6) write(6,'(/,a)') ' <<<+- material init -+>>>'; flush(6)
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(material_name_phase(phases%length)) allocate(material_name_phase(phases%length))
do ph = 1, phases%length do ph = 1, phases%length
write(sectionName,'(i0,a)') ph,'_' write(sectionName,'(i0,a)') ph,'_'
material_name_phase(ph) = trim(adjustl(sectionName))//phases%getKey(ph) !ToDO: No reason to do. Update damage tests material_name_phase(ph) = trim(adjustl(sectionName))//phases%getKey(ph) !ToDO: No reason to do. Update damage tests
enddo enddo
material_homogenization => material_root%get('homogenization') material_homogenization => config_material%get('homogenization')
allocate(material_name_homogenization(material_homogenization%length)) allocate(material_name_homogenization(material_homogenization%length))
do myHomog = 1, material_homogenization%length do myHomog = 1, material_homogenization%length
write(sectionName,'(i0,a)') myHomog,'_' write(sectionName,'(i0,a)') myHomog,'_'
material_name_homogenization(myHomog) = trim(adjustl(sectionName))//material_homogenization%getKey(myHomog) material_name_homogenization(myHomog) = trim(adjustl(sectionName))//material_homogenization%getKey(myHomog)
enddo enddo
debug_material => debug_root%get('material',defaultVal=emptyList) debug_material => config_debug%get('material',defaultVal=emptyList)
call material_parseMicrostructure() call material_parseMicrostructure()
if (debug_material%contains('basic')) write(6,'(a)') ' Microstructure parsed'; flush(6) if (debug_material%contains('basic')) write(6,'(a)') ' Microstructure parsed'; flush(6)
@ -242,7 +242,7 @@ subroutine material_parseHomogenization
integer :: h integer :: h
material_homogenization => material_root%get('homogenization') material_homogenization => config_material%get('homogenization')
material_Nhomogenization = material_homogenization%length material_Nhomogenization = material_homogenization%length
allocate(homogenization_type(material_Nhomogenization), source=HOMOGENIZATION_undefined_ID) allocate(homogenization_type(material_Nhomogenization), source=HOMOGENIZATION_undefined_ID)
@ -347,9 +347,9 @@ subroutine material_parseMicrostructure
real(pReal), dimension(4) :: phase_orientation real(pReal), dimension(4) :: phase_orientation
homogenization => material_root%get('homogenization') homogenization => config_material%get('homogenization')
phases => material_root%get('phase') phases => config_material%get('phase')
microstructure => material_root%get('microstructure') microstructure => config_material%get('microstructure')
allocate(microstructure_Nconstituents(microstructure%length), source = 0) allocate(microstructure_Nconstituents(microstructure%length), source = 0)
if(any(discretization_microstructureAt > microstructure%length)) & if(any(discretization_microstructureAt > microstructure%length)) &

88
src/math.f90
View File

@ -72,10 +72,6 @@ module math
3,3 & 3,3 &
],shape(MAPPLAIN)) !< arrangement in Plain notation ],shape(MAPPLAIN)) !< arrangement in Plain notation
interface math_eye
module procedure math_identity2nd
end interface math_eye
!--------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------
private :: & private :: &
selfTest selfTest
@ -97,7 +93,7 @@ subroutine math_init
write(6,'(/,a)') ' <<<+- math init -+>>>'; flush(6) write(6,'(/,a)') ' <<<+- math init -+>>>'; flush(6)
num_generic => numerics_root%get('generic',defaultVal=emptyDict) num_generic => config_numerics%get('generic',defaultVal=emptyDict)
randomSeed = num_generic%get_asInt('random_seed', defaultVal = 0) randomSeed = num_generic%get_asInt('random_seed', defaultVal = 0)
call random_seed(size=randSize) call random_seed(size=randSize)
@ -239,18 +235,18 @@ end function math_range
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief second rank identity tensor of specified dimension !> @brief second rank identity tensor of specified dimension
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function math_identity2nd(d) pure function math_eye(d)
integer, intent(in) :: d !< tensor dimension integer, intent(in) :: d !< tensor dimension
integer :: i integer :: i
real(pReal), dimension(d,d) :: math_identity2nd real(pReal), dimension(d,d) :: math_eye
math_identity2nd = 0.0_pReal math_eye = 0.0_pReal
do i=1,d do i=1,d
math_identity2nd(i,i) = 1.0_pReal math_eye(i,i) = 1.0_pReal
enddo enddo
end function math_identity2nd end function math_eye
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -264,7 +260,7 @@ pure function math_identity4th(d)
real(pReal), dimension(d,d,d,d) :: math_identity4th real(pReal), dimension(d,d,d,d) :: math_identity4th
real(pReal), dimension(d,d) :: identity2nd real(pReal), dimension(d,d) :: identity2nd
identity2nd = math_identity2nd(d) identity2nd = math_eye(d)
do i=1,d; do j=1,d; do k=1,d; do l=1,d do i=1,d; do j=1,d; do k=1,d; do l=1,d
math_identity4th(i,j,k,l) = 0.5_pReal & math_identity4th(i,j,k,l) = 0.5_pReal &
*(identity2nd(i,k)*identity2nd(j,l)+identity2nd(i,l)*identity2nd(j,k)) *(identity2nd(i,k)*identity2nd(j,l)+identity2nd(i,l)*identity2nd(j,k))
@ -1158,7 +1154,7 @@ end function math_clip
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief check correctness of some math functions !> @brief Check correctness of some math functions.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine selfTest subroutine selfTest
@ -1185,47 +1181,47 @@ subroutine selfTest
if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal,3.0_pReal,3.0_pReal,3.0_pReal] - & if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal,3.0_pReal,3.0_pReal,3.0_pReal] - &
math_expand([1.0_pReal,2.0_pReal,3.0_pReal],[1,2,3,0])) > tol_math_check)) & math_expand([1.0_pReal,2.0_pReal,3.0_pReal],[1,2,3,0])) > tol_math_check)) &
call IO_error(0,ext_msg='math_expand [1,2,3] by [1,2,3,0] => [1,2,2,3,3,3]') error stop 'math_expand [1,2,3] by [1,2,3,0] => [1,2,2,3,3,3]'
if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal] - & if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal] - &
math_expand([1.0_pReal,2.0_pReal,3.0_pReal],[1,2])) > tol_math_check)) & math_expand([1.0_pReal,2.0_pReal,3.0_pReal],[1,2])) > tol_math_check)) &
call IO_error(0,ext_msg='math_expand [1,2,3] by [1,2] => [1,2,2]') error stop 'math_expand [1,2,3] by [1,2] => [1,2,2]'
if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal,1.0_pReal,1.0_pReal,1.0_pReal] - & if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal,1.0_pReal,1.0_pReal,1.0_pReal] - &
math_expand([1.0_pReal,2.0_pReal],[1,2,3])) > tol_math_check)) & math_expand([1.0_pReal,2.0_pReal],[1,2,3])) > tol_math_check)) &
call IO_error(0,ext_msg='math_expand [1,2] by [1,2,3] => [1,2,2,1,1,1]') error stop 'math_expand [1,2] by [1,2,3] => [1,2,2,1,1,1]'
call math_sort(sort_in_,1,3,2) call math_sort(sort_in_,1,3,2)
if(any(sort_in_ /= sort_out_)) & if(any(sort_in_ /= sort_out_)) &
call IO_error(0,ext_msg='math_sort') error stop 'math_sort'
if(any(math_range(5) /= range_out_)) & if(any(math_range(5) /= range_out_)) &
call IO_error(0,ext_msg='math_range') error stop 'math_range'
if(any(dNeq(math_exp33(math_I3,0),math_I3))) & if(any(dNeq(math_exp33(math_I3,0),math_I3))) &
call IO_error(0,ext_msg='math_exp33(math_I3,1)') error stop 'math_exp33(math_I3,1)'
if(any(dNeq(math_exp33(math_I3,256),exp(1.0_pReal)*math_I3))) & if(any(dNeq(math_exp33(math_I3,256),exp(1.0_pReal)*math_I3))) &
call IO_error(0,ext_msg='math_exp33(math_I3,256)') error stop 'math_exp33(math_I3,256)'
call random_number(v9) call random_number(v9)
if(any(dNeq(math_33to9(math_9to33(v9)),v9))) & if(any(dNeq(math_33to9(math_9to33(v9)),v9))) &
call IO_error(0,ext_msg='math_33to9/math_9to33') error stop 'math_33to9/math_9to33'
call random_number(t99) call random_number(t99)
if(any(dNeq(math_3333to99(math_99to3333(t99)),t99))) & if(any(dNeq(math_3333to99(math_99to3333(t99)),t99))) &
call IO_error(0,ext_msg='math_3333to99/math_99to3333') error stop 'math_3333to99/math_99to3333'
call random_number(v6) call random_number(v6)
if(any(dNeq(math_sym33to6(math_6toSym33(v6)),v6))) & if(any(dNeq(math_sym33to6(math_6toSym33(v6)),v6))) &
call IO_error(0,ext_msg='math_sym33to6/math_6toSym33') error stop 'math_sym33to6/math_6toSym33'
call random_number(t66) call random_number(t66)
if(any(dNeq(math_sym3333to66(math_66toSym3333(t66)),t66))) & if(any(dNeq(math_sym3333to66(math_66toSym3333(t66)),t66))) &
call IO_error(0,ext_msg='math_sym3333to66/math_66toSym3333') error stop 'math_sym3333to66/math_66toSym3333'
call random_number(v6) call random_number(v6)
if(any(dNeq0(math_6toSym33(v6) - math_symmetric33(math_6toSym33(v6))))) & if(any(dNeq0(math_6toSym33(v6) - math_symmetric33(math_6toSym33(v6))))) &
call IO_error(0,ext_msg='math_symmetric33') error stop 'math_symmetric33'
call random_number(v3_1) call random_number(v3_1)
call random_number(v3_2) call random_number(v3_2)
@ -1234,30 +1230,30 @@ subroutine selfTest
if(dNeq(abs(dot_product(math_cross(v3_1-v3_4,v3_2-v3_4),v3_3-v3_4))/6.0, & if(dNeq(abs(dot_product(math_cross(v3_1-v3_4,v3_2-v3_4),v3_3-v3_4))/6.0, &
math_volTetrahedron(v3_1,v3_2,v3_3,v3_4),tol=1.0e-12_pReal)) & math_volTetrahedron(v3_1,v3_2,v3_3,v3_4),tol=1.0e-12_pReal)) &
call IO_error(0,ext_msg='math_volTetrahedron') error stop 'math_volTetrahedron'
call random_number(t33) call random_number(t33)
if(dNeq(math_det33(math_symmetric33(t33)),math_detSym33(math_symmetric33(t33)),tol=1.0e-12_pReal)) & if(dNeq(math_det33(math_symmetric33(t33)),math_detSym33(math_symmetric33(t33)),tol=1.0e-12_pReal)) &
call IO_error(0,ext_msg='math_det33/math_detSym33') error stop 'math_det33/math_detSym33'
if(any(dNeq0(math_identity2nd(3),math_inv33(math_I3)))) & if(any(dNeq0(math_eye(3),math_inv33(math_I3)))) &
call IO_error(0,ext_msg='math_inv33(math_I3)') error stop 'math_inv33(math_I3)'
do while(abs(math_det33(t33))<1.0e-9_pReal) do while(abs(math_det33(t33))<1.0e-9_pReal)
call random_number(t33) call random_number(t33)
enddo enddo
if(any(dNeq0(matmul(t33,math_inv33(t33)) - math_identity2nd(3),tol=1.0e-9_pReal))) & if(any(dNeq0(matmul(t33,math_inv33(t33)) - math_eye(3),tol=1.0e-9_pReal))) &
call IO_error(0,ext_msg='math_inv33') error stop 'math_inv33'
call math_invert33(t33_2,det,e,t33) call math_invert33(t33_2,det,e,t33)
if(any(dNeq0(matmul(t33,t33_2) - math_identity2nd(3),tol=1.0e-9_pReal)) .or. e) & if(any(dNeq0(matmul(t33,t33_2) - math_eye(3),tol=1.0e-9_pReal)) .or. e) &
call IO_error(0,ext_msg='math_invert33: T:T^-1 != I') error stop 'math_invert33: T:T^-1 != I'
if(dNeq(det,math_det33(t33),tol=1.0e-12_pReal)) & if(dNeq(det,math_det33(t33),tol=1.0e-12_pReal)) &
call IO_error(0,ext_msg='math_invert33 (determinant)') error stop 'math_invert33 (determinant)'
call math_invert(t33_2,e,t33) call math_invert(t33_2,e,t33)
if(any(dNeq0(matmul(t33,t33_2) - math_identity2nd(3),tol=1.0e-9_pReal)) .or. e) & if(any(dNeq0(matmul(t33,t33_2) - math_eye(3),tol=1.0e-9_pReal)) .or. e) &
call IO_error(0,ext_msg='math_invert t33') error stop 'math_invert t33'
do while(math_det33(t33)<1.0e-2_pReal) ! O(det(F)) = 1 do while(math_det33(t33)<1.0e-2_pReal) ! O(det(F)) = 1
call random_number(t33) call random_number(t33)
@ -1265,38 +1261,38 @@ subroutine selfTest
t33_2 = math_rotationalPart(transpose(t33)) t33_2 = math_rotationalPart(transpose(t33))
t33 = math_rotationalPart(t33) t33 = math_rotationalPart(t33)
if(any(dNeq0(matmul(t33_2,t33) - math_I3,tol=1.0e-10_pReal))) & if(any(dNeq0(matmul(t33_2,t33) - math_I3,tol=1.0e-10_pReal))) &
call IO_error(0,ext_msg='math_rotationalPart') error stop 'math_rotationalPart'
call random_number(r) call random_number(r)
d = int(r*5.0_pReal) + 1 d = int(r*5.0_pReal) + 1
txx = math_identity2nd(d) txx = math_eye(d)
allocate(txx_2(d,d)) allocate(txx_2(d,d))
call math_invert(txx_2,e,txx) call math_invert(txx_2,e,txx)
if(any(dNeq0(txx_2,txx) .or. e)) & if(any(dNeq0(txx_2,txx) .or. e)) &
call IO_error(0,ext_msg='math_invert(txx)/math_identity2nd') error stop 'math_invert(txx)/math_eye'
call math_invert(t99_2,e,t99) ! not sure how likely it is that we get a singular matrix call math_invert(t99_2,e,t99) ! not sure how likely it is that we get a singular matrix
if(any(dNeq0(matmul(t99_2,t99)-math_identity2nd(9),tol=1.0e-9_pReal)) .or. e) & if(any(dNeq0(matmul(t99_2,t99)-math_eye(9),tol=1.0e-9_pReal)) .or. e) &
call IO_error(0,ext_msg='math_invert(t99)') error stop 'math_invert(t99)'
if(any(dNeq(math_clip([4.0_pReal,9.0_pReal],5.0_pReal,6.5_pReal),[5.0_pReal,6.5_pReal]))) & if(any(dNeq(math_clip([4.0_pReal,9.0_pReal],5.0_pReal,6.5_pReal),[5.0_pReal,6.5_pReal]))) &
call IO_error(0,ext_msg='math_clip') error stop 'math_clip'
if(math_factorial(10) /= 3628800) & if(math_factorial(10) /= 3628800) &
call IO_error(0,ext_msg='math_factorial') error stop 'math_factorial'
if(math_binomial(49,6) /= 13983816) & if(math_binomial(49,6) /= 13983816) &
call IO_error(0,ext_msg='math_binomial') error stop 'math_binomial'
ijk = cshift([1,2,3],int(r*1.0e2_pReal)) ijk = cshift([1,2,3],int(r*1.0e2_pReal))
if(dNeq(math_LeviCivita(ijk(1),ijk(2),ijk(3)),+1.0_pReal)) & if(dNeq(math_LeviCivita(ijk(1),ijk(2),ijk(3)),+1.0_pReal)) &
call IO_error(0,ext_msg='math_LeviCivita(even)') error stop 'math_LeviCivita(even)'
ijk = cshift([3,2,1],int(r*2.0e2_pReal)) ijk = cshift([3,2,1],int(r*2.0e2_pReal))
if(dNeq(math_LeviCivita(ijk(1),ijk(2),ijk(3)),-1.0_pReal)) & if(dNeq(math_LeviCivita(ijk(1),ijk(2),ijk(3)),-1.0_pReal)) &
call IO_error(0,ext_msg='math_LeviCivita(odd)') error stop 'math_LeviCivita(odd)'
ijk = cshift([2,2,1],int(r*2.0e2_pReal)) ijk = cshift([2,2,1],int(r*2.0e2_pReal))
if(dNeq0(math_LeviCivita(ijk(1),ijk(2),ijk(3)))) & if(dNeq0(math_LeviCivita(ijk(1),ijk(2),ijk(3)))) &
call IO_error(0,ext_msg='math_LeviCivita') error stop 'math_LeviCivita'
end subroutine selfTest end subroutine selfTest

5
src/mesh/DAMASK_mesh.f90
View File

@ -11,6 +11,7 @@ program DAMASK_mesh
use PetscDM use PetscDM
use prec use prec
use DAMASK_interface use DAMASK_interface
use parallelization
use IO use IO
use math use math
use CPFEM2 use CPFEM2
@ -81,7 +82,7 @@ program DAMASK_mesh
!--------------------------------------------------------------------- !---------------------------------------------------------------------
! reading field information from numerics file and do sanity checks ! reading field information from numerics file and do sanity checks
num_mesh => numerics_root%get('mesh', defaultVal=emptyDict) num_mesh => config_numerics%get('mesh', defaultVal=emptyDict)
stagItMax = num_mesh%get_asInt('maxStaggeredIter',defaultVal=10) stagItMax = num_mesh%get_asInt('maxStaggeredIter',defaultVal=10)
maxCutBack = num_mesh%get_asInt('maxCutBack',defaultVal=3) maxCutBack = num_mesh%get_asInt('maxCutBack',defaultVal=3)
@ -95,7 +96,7 @@ program DAMASK_mesh
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! reading basic information from load case file and allocate data structure containing load cases ! reading basic information from load case file and allocate data structure containing load cases
fileContent = IO_read_ASCII(trim(loadCaseFile)) fileContent = IO_readlines(trim(interface_loadFile))
do l = 1, size(fileContent) do l = 1, size(fileContent)
line = fileContent(l) line = fileContent(l)
if (IO_isBlank(line)) cycle ! skip empty lines if (IO_isBlank(line)) cycle ! skip empty lines

8
src/mesh/FEM_utilities.f90
View File

@ -110,14 +110,12 @@ subroutine FEM_utilities_init
PetscErrorCode :: ierr PetscErrorCode :: ierr
write(6,'(/,a)') ' <<<+- DAMASK_FEM_utilities init -+>>>' write(6,'(/,a)') ' <<<+- FEM_utilities init -+>>>'
num_mesh => numerics_root%get('mesh',defaultVal=emptyDict) num_mesh => config_numerics%get('mesh',defaultVal=emptyDict)
structOrder = num_mesh%get_asInt('structOrder', defaultVal = 2) structOrder = num_mesh%get_asInt('structOrder', defaultVal = 2)
!-------------------------------------------------------------------------------------------------- debug_mesh => config_debug%get('mesh',defaultVal=emptyList)
! set debugging parameters
debug_mesh => debug_root%get('mesh',defaultVal=emptyList)
debugPETSc = debug_mesh%contains('petsc') debugPETSc = debug_mesh%contains('petsc')
if(debugPETSc) write(6,'(3(/,a),/)') & if(debugPETSc) write(6,'(3(/,a),/)') &

13
src/mesh/discretization_mesh.f90
View File

@ -13,6 +13,7 @@ module discretization_mesh
use PETScis use PETScis
use DAMASK_interface use DAMASK_interface
use parallelization
use IO use IO
use config use config
use discretization use discretization
@ -82,20 +83,20 @@ subroutine discretization_mesh_init(restart)
num_mesh num_mesh
integer :: integrationOrder !< order of quadrature rule required integer :: integrationOrder !< order of quadrature rule required
write(6,'(/,a)') ' <<<+- mesh init -+>>>' write(6,'(/,a)') ' <<<+- discretization_mesh init -+>>>'
!-------------------------------------------------------------------------------- !--------------------------------------------------------------------------------
! read numerics parameter ! read numerics parameter
num_mesh => numerics_root%get('mesh',defaultVal=emptyDict) num_mesh => config_numerics%get('mesh',defaultVal=emptyDict)
integrationOrder = num_mesh%get_asInt('integrationorder',defaultVal = 2) integrationOrder = num_mesh%get_asInt('integrationorder',defaultVal = 2)
!--------------------------------------------------------------------------------- !---------------------------------------------------------------------------------
! read debug parameters ! read debug parameters
debug_element = debug_root%get_asInt('element',defaultVal=1) debug_element = config_debug%get_asInt('element',defaultVal=1)
debug_ip = debug_root%get_asInt('integrationpoint',defaultVal=1) debug_ip = config_debug%get_asInt('integrationpoint',defaultVal=1)
call DMPlexCreateFromFile(PETSC_COMM_WORLD,geometryFile,PETSC_TRUE,globalMesh,ierr) call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,PETSC_TRUE,globalMesh,ierr)
CHKERRQ(ierr) CHKERRQ(ierr)
call DMGetDimension(globalMesh,dimPlex,ierr) call DMGetDimension(globalMesh,dimPlex,ierr)
CHKERRQ(ierr) CHKERRQ(ierr)
@ -123,7 +124,7 @@ subroutine discretization_mesh_init(restart)
call MPI_Bcast(mesh_boundaries,mesh_Nboundaries,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) call MPI_Bcast(mesh_boundaries,mesh_Nboundaries,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr)
if (worldrank == 0) then if (worldrank == 0) then
fileContent = IO_readlines(geometryFile) fileContent = IO_readlines(interface_geomFile)
l = 0 l = 0
do do
l = l + 1 l = l + 1

4
src/mesh/mesh_mech_FEM.f90
View File

@ -114,7 +114,7 @@ subroutine FEM_mech_init(fieldBC)
!----------------------------------------------------------------------------- !-----------------------------------------------------------------------------
! read numerical parametes and do sanity checks ! read numerical parametes and do sanity checks
num_mesh => numerics_root%get('mesh',defaultVal=emptyDict) num_mesh => config_numerics%get('mesh',defaultVal=emptyDict)
num%integrationOrder = num_mesh%get_asInt('integrationorder',defaultVal = 2) num%integrationOrder = num_mesh%get_asInt('integrationorder',defaultVal = 2)
num%itmax = num_mesh%get_asInt('itmax',defaultVal=250) num%itmax = num_mesh%get_asInt('itmax',defaultVal=250)
num%BBarStabilisation = num_mesh%get_asBool('bbarstabilisation',defaultVal = .false.) num%BBarStabilisation = num_mesh%get_asBool('bbarstabilisation',defaultVal = .false.)
@ -574,7 +574,7 @@ subroutine FEM_mech_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
else else
K_e = K_eA K_e = K_eA
endif endif
K_e = (K_e + eps*math_identity2nd(cellDof)) * abs(detJ) K_e = (K_e + eps*math_eye(cellDof)) * abs(detJ)
#ifndef __INTEL_COMPILER #ifndef __INTEL_COMPILER
pK_e(1:cellDOF**2) => K_e pK_e(1:cellDOF**2) => K_e
#else #else

97
src/parallelization.f90 Normal file
View File

@ -0,0 +1,97 @@
!--------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Inquires variables related to parallelization (openMP, MPI)
!--------------------------------------------------------------------------------------------------
module parallelization
use prec
use, intrinsic :: iso_fortran_env
#ifdef PETSc
#include <petsc/finclude/petscsys.h>
use petscsys
#endif
!$ use OMP_LIB
implicit none
private
integer, protected, public :: &
worldrank = 0, & !< MPI worldrank (/=0 for MPI simulations only)
worldsize = 1 !< MPI worldsize (/=1 for MPI simulations only)
public :: &
parallelization_init
contains
!--------------------------------------------------------------------------------------------------
!> @brief calls subroutines that reads material, numerics and debug configuration files
!--------------------------------------------------------------------------------------------------
subroutine parallelization_init
integer :: err, typeSize
!$ integer :: got_env, DAMASK_NUM_THREADS, threadLevel
!$ character(len=6) NumThreadsString
#ifdef PETSc
PetscErrorCode :: petsc_err
#else
print'(/,a)', ' <<<+- parallelization init -+>>>'; flush(6)
#endif
#ifdef PETSc
#ifdef _OPENMP
! If openMP is enabled, check if the MPI libary supports it and initialize accordingly.
! Otherwise, the first call to PETSc will do the initialization.
call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,err)
if (err /= 0) error stop 'MPI init failed'
if (threadLevel<MPI_THREAD_FUNNELED) error stop 'MPI library does not support OpenMP'
#endif
call PETScInitializeNoArguments(petsc_err) ! first line in the code according to PETSc manual
CHKERRQ(petsc_err)
call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,err)
if (err /= 0) error stop 'Could not determine worldrank'
if (worldrank == 0) print'(/,a)', ' <<<+- parallelization init -+>>>'
if (worldrank == 0) print'(a,i3)', ' MPI processes: ',worldsize
call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,err)
if (err /= 0) error stop 'Could not determine worldsize'
call MPI_Type_size(MPI_INTEGER,typeSize,err)
if (err /= 0) error stop 'Could not determine MPI integer size'
if (typeSize*8 /= bit_size(0)) error stop 'Mismatch between MPI and DAMASK integer'
call MPI_Type_size(MPI_DOUBLE,typeSize,err)
if (err /= 0) error stop 'Could not determine MPI real size'
if (typeSize*8 /= storage_size(0.0_pReal)) error stop 'Mismatch between MPI and DAMASK real'
#endif
mainProcess: if (worldrank == 0) then
if (output_unit /= 6) error stop 'STDOUT != 6'
if (error_unit /= 0) error stop 'STDERR != 0'
else mainProcess
close(6) ! disable output for non-master processes (open 6 to rank specific file for debug)
open(6,file='/dev/null',status='replace') ! close(6) alone will leave some temp files in cwd
endif mainProcess
!$ call get_environment_variable(name='DAMASK_NUM_THREADS',value=NumThreadsString,STATUS=got_env)
!$ if(got_env /= 0) then
!$ print*, 'Could not determine value of $DAMASK_NUM_THREADS'
!$ DAMASK_NUM_THREADS = 1_pI32
!$ else
!$ read(NumThreadsString,'(i6)') DAMASK_NUM_THREADS
!$ if (DAMASK_NUM_THREADS < 1_pI32) then
!$ print*, 'Invalid DAMASK_NUM_THREADS: '//trim(NumThreadsString)
!$ DAMASK_NUM_THREADS = 1_pI32
!$ endif
!$ endif
!$ print'(a,i2)', ' DAMASK_NUM_THREADS: ',DAMASK_NUM_THREADS
!$ call omp_set_num_threads(DAMASK_NUM_THREADS)
end subroutine parallelization_init
end module parallelization

58
src/prec.f90
View File

@ -235,57 +235,57 @@ end function cNeq
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Decode byte array (C_SIGNED_CHAR) as C_FLOAT array (4 byte float). !> @brief Decode byte array (C_SIGNED_CHAR) as C_FLOAT array (4 byte float).
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function bytes_to_C_FLOAT(bytes) pure function prec_bytesToC_FLOAT(bytes)
integer(C_SIGNED_CHAR), dimension(:), intent(in) :: bytes !< byte-wise representation of a C_FLOAT array integer(C_SIGNED_CHAR), dimension(:), intent(in) :: bytes !< byte-wise representation of a C_FLOAT array
real(C_FLOAT), dimension(size(bytes,kind=pI64)/(storage_size(0._C_FLOAT,pI64)/8_pI64)) :: & real(C_FLOAT), dimension(size(bytes,kind=pI64)/(storage_size(0._C_FLOAT,pI64)/8_pI64)) :: &
bytes_to_C_FLOAT prec_bytesToC_FLOAT
bytes_to_C_FLOAT = transfer(bytes,bytes_to_C_FLOAT,size(bytes_to_C_FLOAT)) prec_bytesToC_FLOAT = transfer(bytes,prec_bytesToC_FLOAT,size(prec_bytesToC_FLOAT))
end function bytes_to_C_FLOAT end function prec_bytesToC_FLOAT
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Decode byte array (C_SIGNED_CHAR) as C_DOUBLE array (8 byte float). !> @brief Decode byte array (C_SIGNED_CHAR) as C_DOUBLE array (8 byte float).
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function bytes_to_C_DOUBLE(bytes) pure function prec_bytesToC_DOUBLE(bytes)
integer(C_SIGNED_CHAR), dimension(:), intent(in) :: bytes !< byte-wise representation of a C_DOUBLE array integer(C_SIGNED_CHAR), dimension(:), intent(in) :: bytes !< byte-wise representation of a C_DOUBLE array
real(C_DOUBLE), dimension(size(bytes,kind=pI64)/(storage_size(0._C_DOUBLE,pI64)/8_pI64)) :: & real(C_DOUBLE), dimension(size(bytes,kind=pI64)/(storage_size(0._C_DOUBLE,pI64)/8_pI64)) :: &
bytes_to_C_DOUBLE prec_bytesToC_DOUBLE
bytes_to_C_DOUBLE = transfer(bytes,bytes_to_C_DOUBLE,size(bytes_to_C_DOUBLE)) prec_bytesToC_DOUBLE = transfer(bytes,prec_bytesToC_DOUBLE,size(prec_bytesToC_DOUBLE))
end function bytes_to_C_DOUBLE end function prec_bytesToC_DOUBLE
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Decode byte array (C_SIGNED_CHAR) as C_INT32_T array (4 byte signed integer). !> @brief Decode byte array (C_SIGNED_CHAR) as C_INT32_T array (4 byte signed integer).
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function bytes_to_C_INT32_T(bytes) pure function prec_bytesToC_INT32_T(bytes)
integer(C_SIGNED_CHAR), dimension(:), intent(in) :: bytes !< byte-wise representation of a C_INT32_T array integer(C_SIGNED_CHAR), dimension(:), intent(in) :: bytes !< byte-wise representation of a C_INT32_T array
integer(C_INT32_T), dimension(size(bytes,kind=pI64)/(storage_size(0_C_INT32_T,pI64)/8_pI64)) :: & integer(C_INT32_T), dimension(size(bytes,kind=pI64)/(storage_size(0_C_INT32_T,pI64)/8_pI64)) :: &
bytes_to_C_INT32_T prec_bytesToC_INT32_T
bytes_to_C_INT32_T = transfer(bytes,bytes_to_C_INT32_T,size(bytes_to_C_INT32_T)) prec_bytesToC_INT32_T = transfer(bytes,prec_bytesToC_INT32_T,size(prec_bytesToC_INT32_T))
end function bytes_to_C_INT32_T end function prec_bytesToC_INT32_T
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Decode byte array (C_SIGNED_CHAR) as C_INT64_T array (8 byte signed integer). !> @brief Decode byte array (C_SIGNED_CHAR) as C_INT64_T array (8 byte signed integer).
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function bytes_to_C_INT64_T(bytes) pure function prec_bytesToC_INT64_T(bytes)
integer(C_SIGNED_CHAR), dimension(:), intent(in) :: bytes !< byte-wise representation of a C_INT64_T array integer(C_SIGNED_CHAR), dimension(:), intent(in) :: bytes !< byte-wise representation of a C_INT64_T array
integer(C_INT64_T), dimension(size(bytes,kind=pI64)/(storage_size(0_C_INT64_T,pI64)/8_pI64)) :: & integer(C_INT64_T), dimension(size(bytes,kind=pI64)/(storage_size(0_C_INT64_T,pI64)/8_pI64)) :: &
bytes_to_C_INT64_T prec_bytesToC_INT64_T
bytes_to_C_INT64_T = transfer(bytes,bytes_to_C_INT64_T,size(bytes_to_C_INT64_T)) prec_bytesToC_INT64_T = transfer(bytes,prec_bytesToC_INT64_T,size(prec_bytesToC_INT64_T))
end function bytes_to_C_INT64_T end function prec_bytesToC_INT64_T
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -297,31 +297,29 @@ subroutine selfTest
real(pReal), dimension(1) :: f real(pReal), dimension(1) :: f
integer(pInt), dimension(1) :: i integer(pInt), dimension(1) :: i
real(pReal), dimension(2) :: r real(pReal), dimension(2) :: r
external :: &
quit
realloc_lhs_test = [1,2] realloc_lhs_test = [1,2]
if (any(realloc_lhs_test/=[1,2])) call quit(9000) if (any(realloc_lhs_test/=[1,2])) error stop 'LHS allocation'
call random_number(r) call random_number(r)
r = r/minval(r) r = r/minval(r)
if(.not. all(dEq(r,r+PREAL_EPSILON))) call quit(9000) if(.not. all(dEq(r,r+PREAL_EPSILON))) error stop 'dEq'
if(dEq(r(1),r(2)) .and. dNeq(r(1),r(2))) call quit(9000) if(dEq(r(1),r(2)) .and. dNeq(r(1),r(2))) error stop 'dNeq'
if(.not. all(dEq0(r-(r+PREAL_MIN)))) call quit(9000) if(.not. all(dEq0(r-(r+PREAL_MIN)))) error stop 'dEq0'
! https://www.binaryconvert.com ! https://www.binaryconvert.com
! https://www.rapidtables.com/convert/number/binary-to-decimal.html ! https://www.rapidtables.com/convert/number/binary-to-decimal.html
f = real(bytes_to_C_FLOAT(int([-65,+11,-102,+75],C_SIGNED_CHAR)),pReal) f = real(prec_bytesToC_FLOAT(int([-65,+11,-102,+75],C_SIGNED_CHAR)),pReal)
if(dNeq(f(1),20191102.0_pReal,0.0_pReal)) call quit(9000) if(dNeq(f(1),20191102.0_pReal,0.0_pReal)) error stop 'prec_bytesToC_FLOAT'
f = real(bytes_to_C_DOUBLE(int([0,0,0,-32,+119,+65,+115,65],C_SIGNED_CHAR)),pReal) f = real(prec_bytesToC_DOUBLE(int([0,0,0,-32,+119,+65,+115,65],C_SIGNED_CHAR)),pReal)
if(dNeq(f(1),20191102.0_pReal,0.0_pReal)) call quit(9000) if(dNeq(f(1),20191102.0_pReal,0.0_pReal)) error stop 'prec_bytesToC_DOUBLE'
i = int(bytes_to_C_INT32_T(int([+126,+23,+52,+1],C_SIGNED_CHAR)),pInt) i = int(prec_bytesToC_INT32_T(int([+126,+23,+52,+1],C_SIGNED_CHAR)),pInt)
if(i(1) /= 20191102_pInt) call quit(9000) if(i(1) /= 20191102_pInt) error stop 'prec_bytesToC_INT32_T'
i = int(bytes_to_C_INT64_T(int([+126,+23,+52,+1,0,0,0,0],C_SIGNED_CHAR)),pInt) i = int(prec_bytesToC_INT64_T(int([+126,+23,+52,+1,0,0,0,0],C_SIGNED_CHAR)),pInt)
if(i(1) /= 20191102_pInt) call quit(9000) if(i(1) /= 20191102_pInt) error stop 'prec_bytesToC_INT64_T'
end subroutine selfTest end subroutine selfTest

58
src/quaternions.f90
View File

@ -7,7 +7,6 @@
!--------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------
module quaternions module quaternions
use prec use prec
use IO
implicit none implicit none
private private
@ -109,11 +108,12 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief do self test !> @brief Do self test.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine quaternions_init subroutine quaternions_init
write(6,'(/,a)') ' <<<+- quaternions init -+>>>'; flush(6) print'(/,a)', ' <<<+- quaternions init -+>>>'; flush(6)
call selfTest call selfTest
end subroutine quaternions_init end subroutine quaternions_init
@ -464,67 +464,67 @@ subroutine selfTest
real(pReal), dimension(4) :: qu real(pReal), dimension(4) :: qu
type(quaternion) :: q, q_2 type(quaternion) :: q, q_2
if(dNeq(abs(P),1.0_pReal)) call IO_error(0,ext_msg='P not in {-1,+1}') if(dNeq(abs(P),1.0_pReal)) error stop 'P not in {-1,+1}'
call random_number(qu) call random_number(qu)
qu = (qu-0.5_pReal) * 2.0_pReal qu = (qu-0.5_pReal) * 2.0_pReal
q = quaternion(qu) q = quaternion(qu)
q_2= qu q_2= qu
if(any(dNeq(q%asArray(),q_2%asArray()))) call IO_error(0,ext_msg='assign_vec__') if(any(dNeq(q%asArray(),q_2%asArray()))) error stop 'assign_vec__'
q_2 = q + q q_2 = q + q
if(any(dNeq(q_2%asArray(),2.0_pReal*qu))) call IO_error(0,ext_msg='add__') if(any(dNeq(q_2%asArray(),2.0_pReal*qu))) error stop 'add__'
q_2 = q - q q_2 = q - q
if(any(dNeq0(q_2%asArray()))) call IO_error(0,ext_msg='sub__') if(any(dNeq0(q_2%asArray()))) error stop 'sub__'
q_2 = q * 5.0_pReal q_2 = q * 5.0_pReal
if(any(dNeq(q_2%asArray(),5.0_pReal*qu))) call IO_error(0,ext_msg='mul__') if(any(dNeq(q_2%asArray(),5.0_pReal*qu))) error stop 'mul__'
q_2 = q / 0.5_pReal q_2 = q / 0.5_pReal
if(any(dNeq(q_2%asArray(),2.0_pReal*qu))) call IO_error(0,ext_msg='div__') if(any(dNeq(q_2%asArray(),2.0_pReal*qu))) error stop 'div__'
q_2 = q * 0.3_pReal q_2 = q * 0.3_pReal
if(dNeq0(abs(q)) .and. q_2 == q) call IO_error(0,ext_msg='eq__') if(dNeq0(abs(q)) .and. q_2 == q) error stop 'eq__'
q_2 = q q_2 = q
if(q_2 /= q) call IO_error(0,ext_msg='neq__') if(q_2 /= q) error stop 'neq__'
if(dNeq(abs(q),norm2(qu))) call IO_error(0,ext_msg='abs__') if(dNeq(abs(q),norm2(qu))) error stop 'abs__'
if(dNeq(abs(q)**2.0_pReal, real(q*q%conjg()),1.0e-14_pReal)) & if(dNeq(abs(q)**2.0_pReal, real(q*q%conjg()),1.0e-14_pReal)) &
call IO_error(0,ext_msg='abs__/*conjg') error stop 'abs__/*conjg'
if(any(dNeq(q%asArray(),qu))) call IO_error(0,ext_msg='eq__') if(any(dNeq(q%asArray(),qu))) error stop 'eq__'
if(dNeq(q%real(), qu(1))) call IO_error(0,ext_msg='real()') if(dNeq(q%real(), qu(1))) error stop 'real()'
if(any(dNeq(q%aimag(), qu(2:4)))) call IO_error(0,ext_msg='aimag()') if(any(dNeq(q%aimag(), qu(2:4)))) error stop 'aimag()'
q_2 = q%homomorphed() q_2 = q%homomorphed()
if(q /= q_2* (-1.0_pReal)) call IO_error(0,ext_msg='homomorphed') if(q /= q_2* (-1.0_pReal)) error stop 'homomorphed'
if(dNeq(q_2%real(), qu(1)* (-1.0_pReal))) call IO_error(0,ext_msg='homomorphed/real') if(dNeq(q_2%real(), qu(1)* (-1.0_pReal))) error stop 'homomorphed/real'
if(any(dNeq(q_2%aimag(),qu(2:4)*(-1.0_pReal)))) call IO_error(0,ext_msg='homomorphed/aimag') if(any(dNeq(q_2%aimag(),qu(2:4)*(-1.0_pReal)))) error stop 'homomorphed/aimag'
q_2 = conjg(q) q_2 = conjg(q)
if(dNeq(abs(q),abs(q_2))) call IO_error(0,ext_msg='conjg/abs') if(dNeq(abs(q),abs(q_2))) error stop 'conjg/abs'
if(q /= conjg(q_2)) call IO_error(0,ext_msg='conjg/involution') if(q /= conjg(q_2)) error stop 'conjg/involution'
if(dNeq(q_2%real(), q%real())) call IO_error(0,ext_msg='conjg/real') if(dNeq(q_2%real(), q%real())) error stop 'conjg/real'
if(any(dNeq(q_2%aimag(),q%aimag()*(-1.0_pReal)))) call IO_error(0,ext_msg='conjg/aimag') if(any(dNeq(q_2%aimag(),q%aimag()*(-1.0_pReal)))) error stop 'conjg/aimag'
if(abs(q) > 0.0_pReal) then if(abs(q) > 0.0_pReal) then
q_2 = q * q%inverse() q_2 = q * q%inverse()
if( dNeq(real(q_2), 1.0_pReal,1.0e-15_pReal)) call IO_error(0,ext_msg='inverse/real') if( dNeq(real(q_2), 1.0_pReal,1.0e-15_pReal)) error stop 'inverse/real'
if(any(dNeq0(aimag(q_2), 1.0e-15_pReal))) call IO_error(0,ext_msg='inverse/aimag') if(any(dNeq0(aimag(q_2), 1.0e-15_pReal))) error stop 'inverse/aimag'
q_2 = q/abs(q) q_2 = q/abs(q)
q_2 = conjg(q_2) - inverse(q_2) q_2 = conjg(q_2) - inverse(q_2)
if(any(dNeq0(q_2%asArray(),1.0e-15_pReal))) call IO_error(0,ext_msg='inverse/conjg') if(any(dNeq0(q_2%asArray(),1.0e-15_pReal))) error stop 'inverse/conjg'
endif endif
if(dNeq(dot_product(qu,qu),dot_product(q,q))) call IO_error(0,ext_msg='dot_product') if(dNeq(dot_product(qu,qu),dot_product(q,q))) error stop 'dot_product'
#if !(defined(__GFORTRAN__) && __GNUC__ < 9) #if !(defined(__GFORTRAN__) && __GNUC__ < 9)
if (norm2(aimag(q)) > 0.0_pReal) then if (norm2(aimag(q)) > 0.0_pReal) then
if (dNeq0(abs(q-exp(log(q))),1.0e-13_pReal)) call IO_error(0,ext_msg='exp/log') if (dNeq0(abs(q-exp(log(q))),1.0e-13_pReal)) error stop 'exp/log'
if (dNeq0(abs(q-log(exp(q))),1.0e-13_pReal)) call IO_error(0,ext_msg='log/exp') if (dNeq0(abs(q-log(exp(q))),1.0e-13_pReal)) error stop 'log/exp'
endif endif
#endif #endif

2
src/results.f90
View File

@ -6,8 +6,8 @@
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module results module results
use DAMASK_interface use DAMASK_interface
use parallelization
use rotations use rotations
use config
use HDF5_utilities use HDF5_utilities
#ifdef PETSc #ifdef PETSc
use PETSC use PETSC

62
src/rotations.f90
View File

@ -99,15 +99,15 @@ module rotations
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief do self test !> @brief Do self test.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine rotations_init subroutine rotations_init
call quaternions_init call quaternions_init
write(6,'(/,a)') ' <<<+- rotations init -+>>>'; flush(6) print'(/,a)', ' <<<+- rotations init -+>>>'; flush(6)
write(6,'(/,a)') ' Rowenhorst et al., Modelling and Simulation in Materials Science and Engineering 23:083501, 2015' print*, 'Rowenhorst et al., Modelling and Simulation in Materials Science and Engineering 23:083501, 2015'
write(6,'(a)') ' https://doi.org/10.1088/0965-0393/23/8/083501' print*, 'https://doi.org/10.1088/0965-0393/23/8/083501'
call selfTest call selfTest
@ -1371,14 +1371,11 @@ subroutine selfTest
real(pReal), dimension(3) :: x, eu, ho, v3 real(pReal), dimension(3) :: x, eu, ho, v3
real(pReal), dimension(3,3) :: om, t33 real(pReal), dimension(3,3) :: om, t33
real(pReal), dimension(3,3,3,3) :: t3333 real(pReal), dimension(3,3,3,3) :: t3333
character(len=pStringLen) :: msg
real :: A,B real :: A,B
integer :: i integer :: i
do i=1,10 do i=1,10
msg = ''
#if defined(__GFORTRAN__) && __GNUC__<9 #if defined(__GFORTRAN__) && __GNUC__<9
if(i<7) cycle if(i<7) cycle
#endif #endif
@ -1405,55 +1402,54 @@ subroutine selfTest
sin(2.0_pReal*PI*x(1))*A] sin(2.0_pReal*PI*x(1))*A]
if(qu(1)<0.0_pReal) qu = qu * (-1.0_pReal) if(qu(1)<0.0_pReal) qu = qu * (-1.0_pReal)
endif endif
if(.not. quaternion_equal(om2qu(qu2om(qu)),qu)) msg = trim(msg)//'om2qu/qu2om,' if(.not. quaternion_equal(om2qu(qu2om(qu)),qu)) error stop 'om2qu/qu2om'
if(.not. quaternion_equal(eu2qu(qu2eu(qu)),qu)) msg = trim(msg)//'eu2qu/qu2eu,' if(.not. quaternion_equal(eu2qu(qu2eu(qu)),qu)) error stop 'eu2qu/qu2eu'
if(.not. quaternion_equal(ax2qu(qu2ax(qu)),qu)) msg = trim(msg)//'ax2qu/qu2ax,' if(.not. quaternion_equal(ax2qu(qu2ax(qu)),qu)) error stop 'ax2qu/qu2ax'
if(.not. quaternion_equal(ro2qu(qu2ro(qu)),qu)) msg = trim(msg)//'ro2qu/qu2ro,' if(.not. quaternion_equal(ro2qu(qu2ro(qu)),qu)) error stop 'ro2qu/qu2ro'
if(.not. quaternion_equal(ho2qu(qu2ho(qu)),qu)) msg = trim(msg)//'ho2qu/qu2ho,' if(.not. quaternion_equal(ho2qu(qu2ho(qu)),qu)) error stop 'ho2qu/qu2ho'
if(.not. quaternion_equal(cu2qu(qu2cu(qu)),qu)) msg = trim(msg)//'cu2qu/qu2cu,' if(.not. quaternion_equal(cu2qu(qu2cu(qu)),qu)) error stop 'cu2qu/qu2cu'
om = qu2om(qu) om = qu2om(qu)
if(.not. quaternion_equal(om2qu(eu2om(om2eu(om))),qu)) msg = trim(msg)//'eu2om/om2eu,' if(.not. quaternion_equal(om2qu(eu2om(om2eu(om))),qu)) error stop 'eu2om/om2eu'
if(.not. quaternion_equal(om2qu(ax2om(om2ax(om))),qu)) msg = trim(msg)//'ax2om/om2ax,' if(.not. quaternion_equal(om2qu(ax2om(om2ax(om))),qu)) error stop 'ax2om/om2ax'
if(.not. quaternion_equal(om2qu(ro2om(om2ro(om))),qu)) msg = trim(msg)//'ro2om/om2ro,' if(.not. quaternion_equal(om2qu(ro2om(om2ro(om))),qu)) error stop 'ro2om/om2ro'
if(.not. quaternion_equal(om2qu(ho2om(om2ho(om))),qu)) msg = trim(msg)//'ho2om/om2ho,' if(.not. quaternion_equal(om2qu(ho2om(om2ho(om))),qu)) error stop 'ho2om/om2ho'
if(.not. quaternion_equal(om2qu(cu2om(om2cu(om))),qu)) msg = trim(msg)//'cu2om/om2cu,' if(.not. quaternion_equal(om2qu(cu2om(om2cu(om))),qu)) error stop 'cu2om/om2cu'
eu = qu2eu(qu) eu = qu2eu(qu)
if(.not. quaternion_equal(eu2qu(ax2eu(eu2ax(eu))),qu)) msg = trim(msg)//'ax2eu/eu2ax,' if(.not. quaternion_equal(eu2qu(ax2eu(eu2ax(eu))),qu)) error stop 'ax2eu/eu2ax'
if(.not. quaternion_equal(eu2qu(ro2eu(eu2ro(eu))),qu)) msg = trim(msg)//'ro2eu/eu2ro,' if(.not. quaternion_equal(eu2qu(ro2eu(eu2ro(eu))),qu)) error stop 'ro2eu/eu2ro'
if(.not. quaternion_equal(eu2qu(ho2eu(eu2ho(eu))),qu)) msg = trim(msg)//'ho2eu/eu2ho,' if(.not. quaternion_equal(eu2qu(ho2eu(eu2ho(eu))),qu)) error stop 'ho2eu/eu2ho'
if(.not. quaternion_equal(eu2qu(cu2eu(eu2cu(eu))),qu)) msg = trim(msg)//'cu2eu/eu2cu,' if(.not. quaternion_equal(eu2qu(cu2eu(eu2cu(eu))),qu)) error stop 'cu2eu/eu2cu'
ax = qu2ax(qu) ax = qu2ax(qu)
if(.not. quaternion_equal(ax2qu(ro2ax(ax2ro(ax))),qu)) msg = trim(msg)//'ro2ax/ax2ro,' if(.not. quaternion_equal(ax2qu(ro2ax(ax2ro(ax))),qu)) error stop 'ro2ax/ax2ro'
if(.not. quaternion_equal(ax2qu(ho2ax(ax2ho(ax))),qu)) msg = trim(msg)//'ho2ax/ax2ho,' if(.not. quaternion_equal(ax2qu(ho2ax(ax2ho(ax))),qu)) error stop 'ho2ax/ax2ho'
if(.not. quaternion_equal(ax2qu(cu2ax(ax2cu(ax))),qu)) msg = trim(msg)//'cu2ax/ax2cu,' if(.not. quaternion_equal(ax2qu(cu2ax(ax2cu(ax))),qu)) error stop 'cu2ax/ax2cu'
ro = qu2ro(qu) ro = qu2ro(qu)
if(.not. quaternion_equal(ro2qu(ho2ro(ro2ho(ro))),qu)) msg = trim(msg)//'ho2ro/ro2ho,' if(.not. quaternion_equal(ro2qu(ho2ro(ro2ho(ro))),qu)) error stop 'ho2ro/ro2ho'
if(.not. quaternion_equal(ro2qu(cu2ro(ro2cu(ro))),qu)) msg = trim(msg)//'cu2ro/ro2cu,' if(.not. quaternion_equal(ro2qu(cu2ro(ro2cu(ro))),qu)) error stop 'cu2ro/ro2cu'
ho = qu2ho(qu) ho = qu2ho(qu)
if(.not. quaternion_equal(ho2qu(cu2ho(ho2cu(ho))),qu)) msg = trim(msg)//'cu2ho/ho2cu,' if(.not. quaternion_equal(ho2qu(cu2ho(ho2cu(ho))),qu)) error stop 'cu2ho/ho2cu'
call R%fromMatrix(om) call R%fromMatrix(om)
call random_number(v3) call random_number(v3)
if(all(dNeq(R%rotVector(R%rotVector(v3),active=.true.),v3,1.0e-12_pReal))) & if(all(dNeq(R%rotVector(R%rotVector(v3),active=.true.),v3,1.0e-12_pReal))) &
msg = trim(msg)//'rotVector,' error stop 'rotVector'
call random_number(t33) call random_number(t33)
if(all(dNeq(R%rotTensor2(R%rotTensor2(t33),active=.true.),t33,1.0e-12_pReal))) & if(all(dNeq(R%rotTensor2(R%rotTensor2(t33),active=.true.),t33,1.0e-12_pReal))) &
msg = trim(msg)//'rotTensor2,' error stop 'rotTensor2'
call random_number(t3333) call random_number(t3333)
if(all(dNeq(R%rotTensor4(R%rotTensor4(t3333),active=.true.),t3333,1.0e-12_pReal))) & if(all(dNeq(R%rotTensor4(R%rotTensor4(t3333),active=.true.),t3333,1.0e-12_pReal))) &
msg = trim(msg)//'rotTensor4,' error stop 'rotTensor4'
if(len_trim(msg) /= 0) call IO_error(0,ext_msg=msg)
enddo enddo
contains contains
function quaternion_equal(qu1,qu2) result(ok) function quaternion_equal(qu1,qu2) result(ok)

2
src/source_damage_anisoBrittle.f90
View File

@ -57,7 +57,7 @@ module function source_damage_anisoBrittle_init(source_length) result(mySources)
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(source_damage_anisoBrittle_offset (phases%length), source=0) allocate(source_damage_anisoBrittle_offset (phases%length), source=0)
allocate(source_damage_anisoBrittle_instance(phases%length), source=0) allocate(source_damage_anisoBrittle_instance(phases%length), source=0)

2
src/source_damage_anisoDuctile.f90
View File

@ -52,7 +52,7 @@ module function source_damage_anisoDuctile_init(source_length) result(mySources)
if(Ninstance == 0) return if(Ninstance == 0) return
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(source_damage_anisoDuctile_offset (phases%length), source=0) allocate(source_damage_anisoDuctile_offset (phases%length), source=0)
allocate(source_damage_anisoDuctile_instance(phases%length), source=0) allocate(source_damage_anisoDuctile_instance(phases%length), source=0)

2
src/source_damage_isoBrittle.f90
View File

@ -47,7 +47,7 @@ module function source_damage_isoBrittle_init(source_length) result(mySources)
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(source_damage_isoBrittle_offset (phases%length), source=0) allocate(source_damage_isoBrittle_offset (phases%length), source=0)
allocate(source_damage_isoBrittle_instance(phases%length), source=0) allocate(source_damage_isoBrittle_instance(phases%length), source=0)

2
src/source_damage_isoDuctile.f90
View File

@ -49,7 +49,7 @@ module function source_damage_isoDuctile_init(source_length) result(mySources)
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(source_damage_isoDuctile_offset (phases%length), source=0) allocate(source_damage_isoDuctile_offset (phases%length), source=0)
allocate(source_damage_isoDuctile_instance(phases%length), source=0) allocate(source_damage_isoDuctile_instance(phases%length), source=0)

2
src/source_thermal_dissipation.f90
View File

@ -45,7 +45,7 @@ module function source_thermal_dissipation_init(source_length) result(mySources)
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(source_thermal_dissipation_offset (phases%length), source=0) allocate(source_thermal_dissipation_offset (phases%length), source=0)
allocate(source_thermal_dissipation_instance(phases%length), source=0) allocate(source_thermal_dissipation_instance(phases%length), source=0)

2
src/source_thermal_externalheat.f90
View File

@ -49,7 +49,7 @@ module function source_thermal_externalheat_init(source_length) result(mySources
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6) write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
if(Ninstance == 0) return if(Ninstance == 0) return
phases => material_root%get('phase') phases => config_material%get('phase')
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(source_thermal_externalheat_offset (phases%length), source=0) allocate(source_thermal_externalheat_offset (phases%length), source=0)
allocate(source_thermal_externalheat_instance(phases%length), source=0) allocate(source_thermal_externalheat_instance(phases%length), source=0)

2
src/thermal_adiabatic.f90
View File

@ -53,7 +53,7 @@ subroutine thermal_adiabatic_init
allocate(param(maxNinstance)) allocate(param(maxNinstance))
material_homogenization => material_root%get('homogenization') material_homogenization => config_material%get('homogenization')
do h = 1, material_Nhomogenization do h = 1, material_Nhomogenization
if (thermal_type(h) /= THERMAL_adiabatic_ID) cycle if (thermal_type(h) /= THERMAL_adiabatic_ID) cycle
homog => material_homogenization%get(h) homog => material_homogenization%get(h)

2
src/thermal_conduction.f90
View File

@ -52,7 +52,7 @@ subroutine thermal_conduction_init
Ninstance = count(thermal_type == THERMAL_conduction_ID) Ninstance = count(thermal_type == THERMAL_conduction_ID)
allocate(param(Ninstance)) allocate(param(Ninstance))
material_homogenization => material_root%get('homogenization') material_homogenization => config_material%get('homogenization')
do h = 1, material_Nhomogenization do h = 1, material_Nhomogenization
if (thermal_type(h) /= THERMAL_conduction_ID) cycle if (thermal_type(h) /= THERMAL_conduction_ID) cycle
homog => material_homogenization%get(h) homog => material_homogenization%get(h)