DAMASK_EICMD/code/DAMASK_spectral_solverAL.f90

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!--------------------------------------------------------------------------------------------------
! $Id: DAMASK_spectral_solverAL.f90 1654 2012-08-03 09:25:48Z MPIE\m.diehl $
!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief AL scheme solver
!--------------------------------------------------------------------------------------------------
module DAMASK_spectral_solverAL
use prec, only: &
pInt, &
pReal
use math, only: &
math_I3
use DAMASK_spectral_utilities, only: &
tSolutionState
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implicit none
#include <finclude/petscsys.h>
#include <finclude/petscdmda.h>
#include <finclude/petscsnes.h>
character (len=*), parameter, public :: &
DAMASK_spectral_SolverAL_label = 'al'
!--------------------------------------------------------------------------------------------------
! derived types ToDo: use here the type definition for a full loadcase including mask
type tSolutionParams
real(pReal), dimension(3,3) :: P_BC, rotation_BC
real(pReal) :: timeinc
real(pReal) :: temperature
end type tSolutionParams
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type(tSolutionParams), private :: params
real(pReal), private, dimension(3,3) :: mask_stress = 0.0_pReal
!--------------------------------------------------------------------------------------------------
! PETSc data
DM, private :: da
SNES, private :: snes
Vec, private :: solution_vec
!--------------------------------------------------------------------------------------------------
! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: &
F_lastInc, & !< field of previous compatible deformation gradients
F_lambda_lastInc, & !< field of previous incompatible deformation gradient
Fdot, & !< field of assumed rate of compatible deformation gradient
F_lambdaDot !< field of assumed rate of incopatible deformation gradient
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
real(pReal), private, dimension(3,3) :: &
F_aimDot, & !< assumed rate of average deformation gradient
F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastInc = math_I3, & !< previous average deformation gradient
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress
character(len=1024), private :: incInfo !< time and increment information
real(pReal), private, dimension(3,3,3,3) :: &
C = 0.0_pReal, & !< current average stiffness
C_lastInc = 0.0_pReal, & !< previous average stiffness
S = 0.0_pReal, & !< current compliance (filled up with zeros)
C_scale = 0.0_pReal, &
S_scale = 0.0_pReal
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real(pReal), private :: &
err_stress, & !< deviation from stress BC
err_f, & !< difference between compatible and incompatible deformation gradient
err_p !< difference of stress resulting from compatible and incompatible F
logical, private :: ForwardData
integer(pInt), private :: reportIter = 0_pInt
contains
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!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
subroutine AL_init(temperature)
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
use IO, only: &
IO_read_JobBinaryFile, &
IO_write_JobBinaryFile, &
IO_timeStamp
use FEsolving, only: &
restartInc
use DAMASK_interface, only: &
getSolverJobName
use DAMASK_spectral_Utilities, only: &
Utilities_init, &
Utilities_constitutiveResponse, &
Utilities_updateGamma, &
debugRestart
use numerics, only: &
petsc_options
use mesh, only: &
res, &
geomdim, &
wgt, &
mesh_NcpElems, &
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mesh_ipCoordinates, &
mesh_deformedCoordsFFT
use math, only: &
math_invSym3333
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implicit none
real(pReal), intent(inout) :: &
temperature
#include <finclude/petscdmda.h90>
#include <finclude/petscsnes.h90>
real(pReal), dimension(3,3, res(1), res(2),res(3)) :: P
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
real(pReal), dimension(3,3,3,3) :: &
temp3333_Real = 0.0_pReal, &
temp3333_Real2 = 0.0_pReal
PetscErrorCode :: ierr
PetscObject :: dummy
PetscScalar, pointer, dimension(:,:,:,:) :: xx_psc, F, F_lambda
call Utilities_init()
write(6,'(/,a)') ' <<<+- DAMASK_spectral_solverAL init -+>>>'
write(6,'(a)') ' $Id: DAMASK_spectral_SolverAL.f90 1654 2012-08-03 09:25:48Z MPIE\m.diehl $'
write(6,'(a16,a)') ' Current time : ',IO_timeStamp()
#include "compilation_info.f90"
allocate (F_lastInc (3,3, res(1), res(2),res(3)), source = 0.0_pReal)
allocate (Fdot (3,3, res(1), res(2),res(3)), source = 0.0_pReal)
! allocate (Fdot,source = F_lastInc) somethin like that should be possible
allocate (F_lambda_lastInc(3,3, res(1), res(2),res(3)), source = 0.0_pReal)
allocate (F_lambdaDot(3,3, res(1), res(2),res(3)), source = 0.0_pReal)
!--------------------------------------------------------------------------------------------------
! PETSc Init
call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
call DMDACreate3d(PETSC_COMM_WORLD, &
DMDA_BOUNDARY_NONE, DMDA_BOUNDARY_NONE, DMDA_BOUNDARY_NONE, &
DMDA_STENCIL_BOX,res(1),res(2),res(3),PETSC_DECIDE,PETSC_DECIDE,PETSC_DECIDE, &
18,1,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,da,ierr)
CHKERRQ(ierr)
call DMCreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)
call DMDASetLocalFunction(da,AL_formResidual,ierr); CHKERRQ(ierr)
call SNESSetDM(snes,da,ierr); CHKERRQ(ierr)
call SNESSetConvergenceTest(snes,AL_converged,dummy,PETSC_NULL_FUNCTION,ierr)
CHKERRQ(ierr)
call SNESSetFromOptions(snes,ierr); CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! init fields
call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! places pointer xx_psc on PETSc data
F => xx_psc(0:8,:,:,:)
F_lambda => xx_psc(9:17,:,:,:)
if (restartInc == 1_pInt) then ! no deformation (no restart)
F_lastInc = spread(spread(spread(math_I3,3,res(1)),4,res(2)),5,res(3)) ! initialize to identity
F_lambda_lastInc = F_lastInc
F = reshape(F_lastInc,[9,res(1),res(2),res(3)])
F_lambda = F
elseif (restartInc > 1_pInt) then ! using old values from file
if (debugRestart) write(6,'(/,a,i6,a)') ' reading values of increment ',&
restartInc - 1_pInt,' from file'
flush(6)
call IO_read_jobBinaryFile(777,'F',&
trim(getSolverJobName()),size(F))
read (777,rec=1) F
close (777)
call IO_read_jobBinaryFile(777,'F_lastInc',&
trim(getSolverJobName()),size(F_lastInc))
read (777,rec=1) F_lastInc
close (777)
F_aim = reshape(sum(sum(sum(F,dim=4),dim=3),dim=2) * wgt, [3,3]) ! average of F
F_aim_lastInc = sum(sum(sum(F_lastInc,dim=5),dim=4),dim=3) * wgt ! average of F_lastInc
call IO_read_jobBinaryFile(777,'F_lambda',&
trim(getSolverJobName()),size(F_lambda))
read (777,rec=1) F_lambda
close (777)
call IO_read_jobBinaryFile(777,'F_lambda_lastInc',&
trim(getSolverJobName()),size(F_lambda_lastInc))
read (777,rec=1) F_lambda_lastInc
close (777)
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call IO_read_jobBinaryFile(777,'F_aimDot',trim(getSolverJobName()),size(f_aimDot))
read (777,rec=1) f_aimDot
close (777)
call IO_read_jobBinaryFile(777,'C',trim(getSolverJobName()),size(C))
read (777,rec=1) C
close (777)
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call IO_read_jobBinaryFile(777,'C_lastInc',trim(getSolverJobName()),size(C_lastInc))
read (777,rec=1) C_lastInc
close (777)
call IO_read_jobBinaryFile(777,'C_ref',trim(getSolverJobName()),size(temp3333_Real))
read (777,rec=1) temp3333_Real
close (777)
endif
mesh_ipCoordinates = reshape(mesh_deformedCoordsFFT(geomdim,reshape(&
F,[3,3,res(1),res(2),res(3)])),[3,1,mesh_NcpElems])
call Utilities_constitutiveResponse(F,F,temperature,0.0_pReal,P,temp3333_Real2,&
temp33_Real,.false.,math_I3)
call DMDAVecRestoreArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! reference stiffness
if (restartInc == 1_pInt) then ! use initial stiffness as reference stiffness
temp3333_Real = temp3333_Real2
C = temp3333_Real2
endif
call Utilities_updateGamma(temp3333_Real,.True.)
C_scale = temp3333_Real
S_scale = math_invSym3333(temp3333_Real)
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end subroutine AL_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the AL scheme with internal iterations
!--------------------------------------------------------------------------------------------------
type(tSolutionState) function &
AL_solution(incInfoIn,guess,timeinc,timeinc_old,P_BC,F_BC,temperature_bc,rotation_BC)
use numerics, only: &
update_gamma, &
itmax
use math, only: &
math_mul33x33 ,&
math_rotate_backward33
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use mesh, only: &
res, &
geomdim, &
mesh_NcpElems, &
mesh_ipCoordinates, &
mesh_deformedCoordsFFT
use IO, only: &
IO_write_JobBinaryFile
use DAMASK_spectral_Utilities, only: &
tBoundaryCondition, &
Utilities_forwardField, &
Utilities_calculateRate, &
Utilities_maskedCompliance, &
Utilities_updateGamma, &
cutBack
use FEsolving, only: &
restartWrite, &
terminallyIll
implicit none
#include <finclude/petscdmda.h90>
#include <finclude/petscsnes.h90>
!--------------------------------------------------------------------------------------------------
! input data for solution
real(pReal), intent(in) :: &
timeinc, &
timeinc_old, &
temperature_bc
logical, intent(in) :: &
guess
type(tBoundaryCondition), intent(in) :: &
P_BC, &
F_BC
character(len=*), intent(in) :: &
incInfoIn
real(pReal), dimension(3,3), intent(in) :: rotation_BC
!--------------------------------------------------------------------------------------------------
! PETSc Data
PetscScalar, dimension(:,:,:,:), pointer :: xx_psc, F, F_lambda
PetscErrorCode :: ierr
SNESConvergedReason ::reason
incInfo = incInfoIn
call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr)
F => xx_psc(0:8,:,:,:)
F_lambda => xx_psc(9:17,:,:,:)
!--------------------------------------------------------------------------------------------------
! restart information for spectral solver
if (restartWrite) then
write(6,'(/,a)') ' writing converged results for restart'
flush(6)
call IO_write_jobBinaryFile(777,'F',size(F)) ! writing deformation gradient field to file
write (777,rec=1) F
close (777)
call IO_write_jobBinaryFile(777,'F_lastInc',size(F_lastInc)) ! writing F_lastInc field to file
write (777,rec=1) F_lastInc
close (777)
call IO_write_jobBinaryFile(777,'F_lambda',size(F_lambda)) ! writing deformation gradient field to file
write (777,rec=1) F_lambda
close (777)
call IO_write_jobBinaryFile(777,'F_lambda_lastInc',size(F_lambda_lastInc)) ! writing F_lastInc field to file
write (777,rec=1) F_lambda_lastInc
close (777)
call IO_write_jobBinaryFile(777,'F_aimDot',size(F_aimDot))
write (777,rec=1) F_aimDot
close(777)
call IO_write_jobBinaryFile(777,'C',size(C))
write (777,rec=1) C
close(777)
call IO_write_jobBinaryFile(777,'C_lastInc',size(C_lastInc))
write (777,rec=1) C_lastInc
close(777)
endif
AL_solution%converged =.false.
if ( cutBack) then
F_aim = F_aim_lastInc
F_lambda= reshape(F_lambda_lastInc,[9,res(1),res(2),res(3)])
F = reshape(F_lastInc,[9,res(1),res(2),res(3)])
C = C_lastInc
else
C_lastInc = C
!--------------------------------------------------------------------------------------------------
! calculate rate for aim
if (F_BC%myType=='l') then ! calculate f_aimDot from given L and current F
f_aimDot = F_BC%maskFloat * math_mul33x33(F_BC%values, F_aim)
elseif(F_BC%myType=='fdot') then ! f_aimDot is prescribed
f_aimDot = F_BC%maskFloat * F_BC%values
endif
if (guess) f_aimDot = f_aimDot + P_BC%maskFloat * (F_aim - F_aim_lastInc)/timeinc_old
F_aim_lastInc = F_aim
!--------------------------------------------------------------------------------------------------
! update coordinates and rate and forward last inc
mesh_ipCoordinates = reshape(mesh_deformedCoordsFFT(geomdim,reshape(&
F,[3,3,res(1),res(2),res(3)])),[3,1,mesh_NcpElems])
Fdot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,rotation_BC), &
timeinc_old,guess,F_lastInc,reshape(F,[3,3,res(1),res(2),res(3)]))
F_lambdaDot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,rotation_BC), &
timeinc_old,guess,F_lambda_lastInc,reshape(F_lambda,[3,3,res(1),res(2),res(3)]))
F_lastInc = reshape(F, [3,3,res(1),res(2),res(3)])
F_lambda_lastInc = reshape(F_lambda,[3,3,res(1),res(2),res(3)])
endif
F_aim = F_aim + f_aimDot * timeinc
!--------------------------------------------------------------------------------------------------
! update local deformation gradient
F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot, & ! ensure that it matches rotated F_aim
math_rotate_backward33(F_aim,rotation_BC)),[9,res(1),res(2),res(3)])
F_lambda = reshape(Utilities_forwardField(timeinc,F_lambda_lastInc,F_lambdadot), & ! does not have any average value as boundary condition
[9,res(1),res(2),res(3)])
call DMDAVecRestoreArrayF90(da,solution_vec,xx_psc,ierr)
CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = Utilities_maskedCompliance(rotation_BC,P_BC%maskLogical,C)
if (update_gamma) call Utilities_updateGamma(C,restartWrite)
ForwardData = .True.
mask_stress = P_BC%maskFloat
params%P_BC = P_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%temperature = temperature_bc
call SNESSolve(snes,PETSC_NULL_OBJECT,solution_vec,ierr)
CHKERRQ(ierr)
call SNESGetConvergedReason(snes,reason,ierr)
CHKERRQ(ierr)
AL_solution%termIll = terminallyIll
terminallyIll = .false.
if (reason < 1 ) then
AL_solution%converged = .false.
AL_solution%iterationsNeeded = itmax
else
AL_solution%converged = .true.
AL_solution%iterationsNeeded = reportIter - 1_pInt
endif
end function AL_solution
!--------------------------------------------------------------------------------------------------
!> @brief forms the AL residual vector
!--------------------------------------------------------------------------------------------------
subroutine AL_formResidual(in,x_scal,f_scal,dummy,ierr)
use numerics, only: &
itmax, &
itmin, &
polarAlpha, &
polarBeta
use math, only: &
math_rotate_backward33, &
math_transpose33, &
math_mul3333xx33
use mesh, only: &
res, &
wgt
use DAMASK_spectral_Utilities, only: &
field_real, &
Utilities_FFTforward, &
Utilities_fourierConvolution, &
Utilities_FFTbackward, &
Utilities_constitutiveResponse, &
debugRotation
use IO, only: IO_intOut
implicit none
integer(pInt), save :: callNo = 3_pInt
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!--------------------------------------------------------------------------------------------------
! strange syntax in the next line because otherwise macros expand beyond 132 character limit
DMDALocalInfo, dimension(&
DMDA_LOCAL_INFO_SIZE) :: &
in
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PetscScalar, target, dimension(3,3,2, &
XG_RANGE,YG_RANGE,ZG_RANGE) :: &
x_scal
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PetscScalar, target, dimension(3,3,2, &
X_RANGE,Y_RANGE,Z_RANGE) :: &
f_scal
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PetscScalar, pointer, dimension(:,:,:,:,:) :: &
F, &
F_lambda, &
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residual_F, &
residual_F_lambda
PetscInt :: &
iter, &
nfuncs
PetscObject :: dummy
PetscErrorCode :: ierr
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integer(pInt) :: &
i, j, k
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F => x_scal(1:3,1:3,1,&
XG_RANGE,YG_RANGE,ZG_RANGE)
F_lambda => x_scal(1:3,1:3,2,&
XG_RANGE,YG_RANGE,ZG_RANGE)
residual_F => f_scal(1:3,1:3,1,&
X_RANGE,Y_RANGE,Z_RANGE)
residual_F_lambda => f_scal(1:3,1:3,2,&
X_RANGE,Y_RANGE,Z_RANGE)
call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
call SNESGetIterationNumber(snes,iter,ierr); CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! report begin of new iteration
if (iter == 0 .and. callNo>2) then
callNo = 0_pInt
reportIter = 0_pInt
endif
if (callNo == 0 .or. mod(callNo,2) == 1_pInt) then
write(6,'(1x,a,3(a,'//IO_intOut(itmax)//'))') trim(incInfo), &
' @ Iteration ', itmin, '≤',reportIter, '≤', itmax
if (debugRotation) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') ' deformation gradient aim (lab) =', &
math_transpose33(math_rotate_backward33(F_aim,params%rotation_BC))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') ' deformation gradient aim =', &
math_transpose33(F_aim)
flush(6)
reportIter = reportIter + 1_pInt
endif
callNo = callNo +1_pInt
!--------------------------------------------------------------------------------------------------
!
field_real = 0.0_pReal
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
field_real(i,j,k,1:3,1:3) = math_mul3333xx33(C_scale,(polarAlpha + polarBeta)*F(1:3,1:3,i,j,k) - &
(polarAlpha)*F_lambda(1:3,1:3,i,j,k))
enddo; enddo; enddo
!--------------------------------------------------------------------------------------------------
! doing convolution in Fourier space
call Utilities_FFTforward()
call Utilities_fourierConvolution(math_rotate_backward33(polarBeta*F_aim,params%rotation_BC))
call Utilities_FFTbackward()
!--------------------------------------------------------------------------------------------------
! constructing residual
residual_F_lambda = polarBeta*F - reshape(field_real(1:res(1),1:res(2),1:res(3),1:3,1:3),&
[3,3,res(1),res(2),res(3)],order=[3,4,5,1,2])
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
call Utilities_constitutiveResponse(F_lastInc,F - residual_F_lambda/polarBeta,params%temperature,params%timeinc, &
residual_F,C,P_av,ForwardData,params%rotation_BC)
ForwardData = .False.
!--------------------------------------------------------------------------------------------------
! stress BC handling
F_aim = F_aim - math_mul3333xx33(S, ((P_av - params%P_BC))) ! S = 0.0 for no bc
err_stress = maxval(abs(mask_stress * (P_av - params%P_BC))) ! mask = 0.0 for no bc
!--------------------------------------------------------------------------------------------------
! constructing residual
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
residual_F(1:3,1:3,i,j,k) = math_mul3333xx33(S_scale,residual_F(1:3,1:3,i,j,k)) - &
F_lambda(1:3,1:3,i,j,k) + &
F(1:3,1:3,i,j,k) + &
residual_F_lambda(1:3,1:3,i,j,k)
enddo; enddo; enddo
!--------------------------------------------------------------------------------------------------
! calculating errors
err_f = wgt*sqrt(sum(residual_F_lambda**2.0_pReal))/polarBeta
err_p = wgt*sqrt(sum((residual_F - residual_F_lambda)**2.0_pReal))
end subroutine AL_formResidual
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
subroutine AL_converged(snes_local,it,xnorm,snorm,fnorm,reason,dummy,ierr)
use numerics, only: &
itmax, &
itmin, &
err_f_tol, &
err_p_tol, &
err_stress_tolrel, &
err_stress_tolabs
implicit none
SNES :: snes_local
PetscInt :: it
PetscReal :: &
xnorm, &
snorm, &
fnorm
SNESConvergedReason :: reason
PetscObject :: dummy
PetscErrorCode ::ierr
logical :: Converged
real(pReal) :: err_stress_tol
err_stress_tol = min(maxval(abs(P_av))*err_stress_tolrel,err_stress_tolabs)
Converged = (it > itmin .and. &
all([ err_f/sqrt(sum((F_aim-math_I3)**2.0_pReal))/err_f_tol, &
err_p/sqrt(sum((F_aim-math_I3)**2.0_pReal))/err_p_tol, &
err_stress/err_stress_tol] < 1.0_pReal))
if (Converged) then
reason = 1
elseif (it >= itmax) then
reason = -1
else
reason = 0
endif
write(6,'(1/,a)') ' ... reporting ....................................................'
write(6,'(/,a,f8.2,a,es11.5,a,es11.4,a)') ' mismatch F = ', &
err_f/sqrt(sum((F_aim-math_I3)**2.0_pReal))/err_f_tol, &
' (',err_f/sqrt(sum((F_aim-math_I3)**2.0_pReal)),' -, tol =',err_f_tol,')'
write(6,'(a,f8.2,a,es11.5,a,es11.4,a)') ' mismatch P = ', &
err_p/sqrt(sum((F_aim-math_I3)**2.0_pReal))/err_p_tol, &
' (',err_p/sqrt(sum((F_aim-math_I3)**2.0_pReal)),' -, tol =',err_p_tol,')'
write(6,'(a,f8.2,a,es11.5,a,es11.4,a)') ' error stress BC = ', &
err_stress/err_stress_tol, ' (',err_stress, ' Pa, tol =',err_stress_tol,')'
write(6,'(/,a)') ' =========================================================================='
flush(6)
end subroutine AL_converged
!--------------------------------------------------------------------------------------------------
!> @brief destroy routine
!--------------------------------------------------------------------------------------------------
subroutine AL_destroy()
use DAMASK_spectral_Utilities, only: &
Utilities_destroy
implicit none
PetscErrorCode :: ierr
call VecDestroy(solution_vec,ierr); CHKERRQ(ierr)
call SNESDestroy(snes,ierr); CHKERRQ(ierr)
call DMDestroy(da,ierr); CHKERRQ(ierr)
call PetscFinalize(ierr); CHKERRQ(ierr)
call Utilities_destroy()
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end subroutine AL_destroy
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end module DAMASK_spectral_SolverAL