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Merge branch 'development' into MiscImprovements

This commit is contained in:
Martin Diehl 2019-05-04 18:16:09 +02:00
parent 21a36b5a7d ced3a13b1c
commit d5f80c7f6d
7 changed files with 967 additions and 1032 deletions
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2
VERSION
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@ -1 +1 @@
v2.0.3-138-g7b04b761 v2.0.3-198-g1c762860

2
src/CPFEM2.f90
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@ -257,7 +257,7 @@ subroutine CPFEM_age()
write(6,'(a)') '<< CPFEM >> writing restart variables of last converged step to hdf5 file' write(6,'(a)') '<< CPFEM >> writing restart variables of last converged step to hdf5 file'
write(rankStr,'(a1,i0)')'_',worldrank write(rankStr,'(a1,i0)')'_',worldrank
fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5','w') fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5','a')
call HDF5_write(fileHandle,material_phase, 'recordedPhase') call HDF5_write(fileHandle,material_phase, 'recordedPhase')
call HDF5_write(fileHandle,crystallite_F0, 'convergedF') call HDF5_write(fileHandle,crystallite_F0, 'convergedF')

4
src/grid/grid_damage_spectral.f90
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@ -64,7 +64,6 @@ subroutine grid_damage_spectral_init
worldsize, & worldsize, &
petsc_options petsc_options
implicit none
PetscInt, dimension(worldsize) :: localK PetscInt, dimension(worldsize) :: localK
integer :: i, j, k, cell integer :: i, j, k, cell
DM :: damage_grid DM :: damage_grid
@ -164,7 +163,6 @@ function grid_damage_spectral_solution(timeinc,timeinc_old,loadCaseTime) result(
use damage_nonlocal, only: & use damage_nonlocal, only: &
damage_nonlocal_putNonLocalDamage damage_nonlocal_putNonLocalDamage
implicit none
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution timeinc, & !< increment in time for current solution
timeinc_old, & !< increment in time of last increment timeinc_old, & !< increment in time of last increment
@ -236,7 +234,6 @@ subroutine grid_damage_spectral_forward
damage_nonlocal_getDiffusion33, & damage_nonlocal_getDiffusion33, &
damage_nonlocal_getMobility damage_nonlocal_getMobility
implicit none
integer :: i, j, k, cell integer :: i, j, k, cell
DM :: dm_local DM :: dm_local
PetscScalar, dimension(:,:,:), pointer :: x_scal PetscScalar, dimension(:,:,:), pointer :: x_scal
@ -301,7 +298,6 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
damage_nonlocal_getDiffusion33, & damage_nonlocal_getDiffusion33, &
damage_nonlocal_getMobility damage_nonlocal_getMobility
implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: & DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
in in
PetscScalar, dimension( & PetscScalar, dimension( &

1017
src/grid/grid_mech_FEM.f90
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File diff suppressed because it is too large Load Diff

111
src/grid/grid_mech_spectral_basic.f90
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@ -7,6 +7,8 @@
module grid_mech_spectral_basic module grid_mech_spectral_basic
#include <petsc/finclude/petscsnes.h> #include <petsc/finclude/petscsnes.h>
#include <petsc/finclude/petscdmda.h> #include <petsc/finclude/petscdmda.h>
use DAMASK_interface
use HDF5_utilities
use PETScdmda use PETScdmda
use PETScsnes use PETScsnes
use prec, only: & use prec, only: &
@ -25,8 +27,7 @@ module grid_mech_spectral_basic
type(tSolutionParams), private :: params type(tSolutionParams), private :: params
type, private :: tNumerics type, private :: tNumerics
logical :: & logical :: update_gamma !< update gamma operator with current stiffness
update_gamma !< update gamma operator with current stiffness
end type tNumerics end type tNumerics
type(tNumerics) :: num ! numerics parameters. Better name? type(tNumerics) :: num ! numerics parameters. Better name?
@ -40,8 +41,8 @@ module grid_mech_spectral_basic
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! common pointwise data ! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: & real(pReal), private, dimension(:,:,:,:,:), allocatable :: &
F_lastInc, & F_lastInc, & !< field of previous compatible deformation gradients
Fdot Fdot !< field of assumed rate of compatible deformation gradient
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc. ! stress, stiffness and compliance average etc.
@ -99,23 +100,22 @@ subroutine grid_mech_spectral_basic_init
use spectral_utilities, only: & use spectral_utilities, only: &
utilities_constitutiveResponse, & utilities_constitutiveResponse, &
utilities_updateGamma, & utilities_updateGamma, &
utilities_updateIPcoords, & utilities_updateIPcoords
wgt
use mesh, only: & use mesh, only: &
grid, & grid, &
grid3 grid3
use math, only: & use math, only: &
math_invSym3333 math_invSym3333
implicit none
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
real(pReal), dimension(3,3) :: & real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal temp33_Real = 0.0_pReal
PetscErrorCode :: ierr PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: & PetscScalar, pointer, dimension(:,:,:,:) :: &
F ! pointer to solution data F ! pointer to solution data
PetscInt, dimension(worldsize) :: localK PetscInt, dimension(worldsize) :: localK
integer(HID_T) :: fileHandle
integer :: fileUnit integer :: fileUnit
character(len=1024) :: rankStr character(len=1024) :: rankStr
@ -163,7 +163,7 @@ subroutine grid_mech_spectral_basic_init
call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 9, i.e. every def grad tensor) call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 9, i.e. every def grad tensor)
call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector
CHKERRQ(ierr) CHKERRQ(ierr)
call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)! specify custom convergence check function "converged" call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "converged"
CHKERRQ(ierr) CHKERRQ(ierr)
call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
@ -174,19 +174,14 @@ subroutine grid_mech_spectral_basic_init
restart: if (restartInc > 0) then restart: if (restartInc > 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') ' reading values of increment ', restartInc, ' from file' write(6,'(/,a,'//IO_intOut(restartInc)//',a)') ' reading values of increment ', restartInc, ' from file'
fileUnit = IO_open_jobFile_binary('F_aim')
read(fileUnit) F_aim; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim_lastInc')
read(fileUnit) F_aim_lastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aimDot')
read(fileUnit) F_aimDot; close(fileUnit)
write(rankStr,'(a1,i0)')'_',worldrank write(rankStr,'(a1,i0)')'_',worldrank
fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5')
fileUnit = IO_open_jobFile_binary('F'//trim(rankStr)) call HDF5_read(fileHandle,F_aim, 'F_aim')
read(fileUnit) F; close (fileUnit) call HDF5_read(fileHandle,F_aim_lastInc,'F_aim_lastInc')
fileUnit = IO_open_jobFile_binary('F_lastInc'//trim(rankStr)) call HDF5_read(fileHandle,F_aimDot, 'F_aimDot')
read(fileUnit) F_lastInc; close (fileUnit) call HDF5_read(fileHandle,F, 'F')
call HDF5_read(fileHandle,F_lastInc, 'F_lastInc')
elseif (restartInc == 0) then restart elseif (restartInc == 0) then restart
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
@ -203,15 +198,15 @@ subroutine grid_mech_spectral_basic_init
restartRead: if (restartInc > 0) then restartRead: if (restartInc > 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') 'reading more values of increment ', restartInc, ' from file' write(6,'(/,a,'//IO_intOut(restartInc)//',a)') 'reading more values of increment ', restartInc, ' from file'
fileUnit = IO_open_jobFile_binary('C_volAvg') call HDF5_read(fileHandle,C_volAvg, 'C_volAvg')
read(fileUnit) C_volAvg; close(fileUnit) call HDF5_read(fileHandle,C_volAvgLastInc,'C_volAvgLastInc')
fileUnit = IO_open_jobFile_binary('C_volAvgLastInv') call HDF5_closeFile(fileHandle)
read(fileUnit) C_volAvgLastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_ref') fileUnit = IO_open_jobFile_binary('C_ref')
read(fileUnit) C_minMaxAvg; close(fileUnit) read(fileUnit) C_minMaxAvg; close(fileUnit)
endif restartRead endif restartRead
call Utilities_updateGamma(C_minMaxAvg,.true.) call utilities_updateGamma(C_minMaxAvg,.true.)
end subroutine grid_mech_spectral_basic_init end subroutine grid_mech_spectral_basic_init
@ -228,8 +223,6 @@ function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_
restartWrite, & restartWrite, &
terminallyIll terminallyIll
implicit none
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! input data for solution ! input data for solution
character(len=*), intent(in) :: & character(len=*), intent(in) :: &
@ -251,8 +244,8 @@ function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator) ! update stiffness (and gamma operator)
S = Utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg) S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
if (num%update_gamma) call Utilities_updateGamma(C_minMaxAvg,restartWrite) if (num%update_gamma) call utilities_updateGamma(C_minMaxAvg,restartWrite)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! set module wide available data ! set module wide available data
@ -306,7 +299,6 @@ subroutine grid_mech_spectral_basic_forward(guess,timeinc,timeinc_old,loadCaseTi
use FEsolving, only: & use FEsolving, only: &
restartWrite restartWrite
implicit none
logical, intent(in) :: & logical, intent(in) :: &
guess guess
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
@ -321,7 +313,7 @@ subroutine grid_mech_spectral_basic_forward(guess,timeinc,timeinc_old,loadCaseTi
PetscErrorCode :: ierr PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: F PetscScalar, dimension(:,:,:,:), pointer :: F
integer :: fileUnit integer(HID_T) :: fileHandle
character(len=32) :: rankStr character(len=32) :: rankStr
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
@ -331,29 +323,24 @@ subroutine grid_mech_spectral_basic_forward(guess,timeinc,timeinc_old,loadCaseTi
C_minMaxAvg = C_minMaxAvgLastInc ! QUESTION: where is this required? C_minMaxAvg = C_minMaxAvgLastInc ! QUESTION: where is this required?
else else
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! restart information for spectral solver ! restart information for spectral solver
if (restartWrite) then ! QUESTION: where is this logical properly set? if (restartWrite) then
write(6,'(/,a)') ' writing converged results for restart' write(6,'(/,a)') ' writing converged results for restart';flush(6)
flush(6)
if (worldrank == 0) then
fileUnit = IO_open_jobFile_binary('C_volAvg','w')
write(fileUnit) C_volAvg; close(fileUnit)
fileUnit = IO_open_jobFile_binary('C_volAvgLastInv','w')
write(fileUnit) C_volAvgLastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim','w')
write(fileUnit) F_aim; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aim_lastInc','w')
write(fileUnit) F_aim_lastInc; close(fileUnit)
fileUnit = IO_open_jobFile_binary('F_aimDot','w')
write(fileUnit) F_aimDot; close(fileUnit)
endif
write(rankStr,'(a1,i0)')'_',worldrank write(rankStr,'(a1,i0)')'_',worldrank
fileUnit = IO_open_jobFile_binary('F'//trim(rankStr),'w') fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5','w')
write(fileUnit) F; close (fileUnit)
fileUnit = IO_open_jobFile_binary('F_lastInc'//trim(rankStr),'w') call HDF5_write(fileHandle,F_aim, 'F_aim')
write(fileUnit) F_lastInc; close (fileUnit) call HDF5_write(fileHandle,F_aim_lastInc,'F_aim_lastInc')
call HDF5_write(fileHandle,F_aimDot, 'F_aimDot')
call HDF5_write(fileHandle,F, 'F')
call HDF5_write(fileHandle,F_lastInc, 'F_lastInc')
call HDF5_write(fileHandle,C_volAvg, 'C_volAvg')
call HDF5_write(fileHandle,C_volAvgLastInc,'C_volAvgLastInc')
call HDF5_write(fileHandle,C_minMaxAvg, 'C_minMaxAvg')
call HDF5_closeFile(fileHandle)
endif endif
call CPFEM_age ! age state and kinematics call CPFEM_age ! age state and kinematics
@ -399,7 +386,7 @@ end subroutine grid_mech_spectral_basic_forward
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief convergence check !> @brief convergence check
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr) subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,ierr)
use numerics, only: & use numerics, only: &
itmax, & itmax, &
itmin, & itmin, &
@ -410,13 +397,12 @@ subroutine converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr)
use FEsolving, only: & use FEsolving, only: &
terminallyIll terminallyIll
implicit none
SNES :: snes_local SNES :: snes_local
PetscInt :: PETScIter PetscInt, intent(in) :: PETScIter
PetscReal :: & PetscReal, intent(in) :: &
xnorm, & ! not used devNull1, &
snorm, & ! not used devNull2, &
fnorm ! not used devNull3
SNESConvergedReason :: reason SNESConvergedReason :: reason
PetscObject :: dummy PetscObject :: dummy
PetscErrorCode :: ierr PetscErrorCode :: ierr
@ -452,7 +438,7 @@ end subroutine converged
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief forms the basic residual vector !> @brief forms the residual vector
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine formResidual(in, F, & subroutine formResidual(in, F, &
residuum, dummy, ierr) residuum, dummy, ierr)
@ -481,7 +467,6 @@ subroutine formResidual(in, F, &
use FEsolving, only: & use FEsolving, only: &
terminallyIll terminallyIll
implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: in !< DMDA info (needs to be named "in" for macros like XRANGE to work) DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: in !< DMDA info (needs to be named "in" for macros like XRANGE to work)
PetscScalar, dimension(3,3,XG_RANGE,YG_RANGE,ZG_RANGE), & PetscScalar, dimension(3,3,XG_RANGE,YG_RANGE,ZG_RANGE), &
intent(in) :: F !< deformation gradient field intent(in) :: F !< deformation gradient field
@ -515,7 +500,7 @@ subroutine formResidual(in, F, &
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! evaluate constitutive response ! evaluate constitutive response
call Utilities_constitutiveResponse(residuum, & ! "residuum" gets field of first PK stress (to save memory) call utilities_constitutiveResponse(residuum, & ! "residuum" gets field of first PK stress (to save memory)
P_av,C_volAvg,C_minMaxAvg, & P_av,C_volAvg,C_minMaxAvg, &
F,params%timeinc,params%rotation_BC) F,params%timeinc,params%rotation_BC)
call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)

859
src/grid/grid_mech_spectral_polarisation.f90
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File diff suppressed because it is too large Load Diff

4
src/grid/grid_thermal_spectral.f90
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@ -69,7 +69,6 @@ subroutine grid_thermal_spectral_init
worldsize, & worldsize, &
petsc_options petsc_options
implicit none
PetscInt, dimension(worldsize) :: localK PetscInt, dimension(worldsize) :: localK
integer :: i, j, k, cell integer :: i, j, k, cell
DM :: thermal_grid DM :: thermal_grid
@ -167,7 +166,6 @@ function grid_thermal_spectral_solution(timeinc,timeinc_old,loadCaseTime) result
use thermal_conduction, only: & use thermal_conduction, only: &
thermal_conduction_putTemperatureAndItsRate thermal_conduction_putTemperatureAndItsRate
implicit none
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution timeinc, & !< increment in time for current solution
timeinc_old, & !< increment in time of last increment timeinc_old, & !< increment in time of last increment
@ -242,7 +240,6 @@ subroutine grid_thermal_spectral_forward
thermal_conduction_getMassDensity, & thermal_conduction_getMassDensity, &
thermal_conduction_getSpecificHeat thermal_conduction_getSpecificHeat
implicit none
integer :: i, j, k, cell integer :: i, j, k, cell
DM :: dm_local DM :: dm_local
PetscScalar, dimension(:,:,:), pointer :: x_scal PetscScalar, dimension(:,:,:), pointer :: x_scal
@ -311,7 +308,6 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
thermal_conduction_getMassDensity, & thermal_conduction_getMassDensity, &
thermal_conduction_getSpecificHeat thermal_conduction_getSpecificHeat
implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: & DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
in in
PetscScalar, dimension( & PetscScalar, dimension( &