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Coupled phase field implementation for the basic petsc solver. needs clearing up… work in progress

This commit is contained in:
Pratheek Shanthraj 2013-11-12 00:44:23 +00:00
parent a05d99a54c
commit 724380c624
4 changed files with 217 additions and 32 deletions
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1
code/DAMASK_spectral_driver.f90
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@ -523,7 +523,6 @@ program DAMASK_spectral_Driver
' increment ', totalIncsCounter, ' NOT converged' ' increment ', totalIncsCounter, ' NOT converged'
notConvergedCounter = notConvergedCounter + 1_pInt notConvergedCounter = notConvergedCounter + 1_pInt
endif; flush(6) endif; flush(6)
call utilities_temperatureUpdate()
if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) then ! at output frequency if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) then ! at output frequency
write(6,'(1/,a)') ' ... writing results to file ......................................' write(6,'(1/,a)') ' ... writing results to file ......................................'
write(resUnit) materialpoint_results ! write result to file write(resUnit) materialpoint_results ! write result to file

120
code/DAMASK_spectral_solverBasicPETSc.f90
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@ -62,6 +62,10 @@ module DAMASK_spectral_SolverBasicPETSc
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! common pointwise data ! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: F_lastInc, Fdot, F_lastInc2 real(pReal), private, dimension(:,:,:,:,:), allocatable :: F_lastInc, Fdot, F_lastInc2
real(pReal), private, dimension(:,:,:), allocatable :: &
heatSource_lastInc, &
phaseField_lastInc, &
phaseFieldDot
complex(pReal), private, dimension(:,:,:,:,:), allocatable :: inertiaField_fourier complex(pReal), private, dimension(:,:,:,:,:), allocatable :: inertiaField_fourier
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -78,7 +82,7 @@ module DAMASK_spectral_SolverBasicPETSc
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness
S = 0.0_pReal !< current compliance (filled up with zeros) S = 0.0_pReal !< current compliance (filled up with zeros)
real(pReal), private :: err_stress, err_div, err_divPrev, err_divDummy real(pReal), private :: err_stress, err_div, err_divPrev, err_divDummy, err_phaseField, phaseField_Avg
logical, private :: ForwardData logical, private :: ForwardData
integer(pInt), private :: & integer(pInt), private :: &
totalIter = 0_pInt !< total iteration in current increment totalIter = 0_pInt !< total iteration in current increment
@ -144,8 +148,10 @@ subroutine basicPETSc_init(temperature)
temperature temperature
#include <finclude/petscdmda.h90> #include <finclude/petscdmda.h90>
#include <finclude/petscsnes.h90> #include <finclude/petscsnes.h90>
#include <finclude/petscvec.h>
real(pReal), dimension(:,:,:,:,:), allocatable :: P real(pReal), dimension(:,:,:,:,:), allocatable :: P
PetscScalar, dimension(:,:,:,:), pointer :: F PetscScalar, dimension(:,:,:,:), pointer :: xx_psc, F
PetscScalar, dimension(:,:,:), pointer :: phaseField
PetscErrorCode :: ierr PetscErrorCode :: ierr
PetscObject :: dummy PetscObject :: dummy
real(pReal), dimension(3,3) :: & real(pReal), dimension(3,3) :: &
@ -167,6 +173,9 @@ subroutine basicPETSc_init(temperature)
allocate (F_lastInc2(3,3,grid(1),grid(2),grid(3)),source = 0.0_pReal) allocate (F_lastInc2(3,3,grid(1),grid(2),grid(3)),source = 0.0_pReal)
allocate (Fdot (3,3,grid(1),grid(2),grid(3)),source = 0.0_pReal) allocate (Fdot (3,3,grid(1),grid(2),grid(3)),source = 0.0_pReal)
allocate (inertiaField_fourier (grid1Red,grid(2),grid(3),3,3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) allocate (inertiaField_fourier (grid1Red,grid(2),grid(3),3,3),source = cmplx(0.0_pReal,0.0_pReal,pReal))
allocate (heatSource_lastInc (grid(1),grid(2),grid(3)),source = 0.0_pReal)
allocate (phaseField_lastInc(grid(1),grid(2),grid(3)),source = 0.0_pReal)
allocate (phaseFieldDot (grid(1),grid(2),grid(3)),source = 0.0_pReal)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc ! initialize solver specific parts of PETSc
@ -174,9 +183,10 @@ subroutine basicPETSc_init(temperature)
call DMDACreate3d(PETSC_COMM_WORLD, & call DMDACreate3d(PETSC_COMM_WORLD, &
DMDA_BOUNDARY_NONE, DMDA_BOUNDARY_NONE, DMDA_BOUNDARY_NONE, & DMDA_BOUNDARY_NONE, DMDA_BOUNDARY_NONE, DMDA_BOUNDARY_NONE, &
DMDA_STENCIL_BOX,grid(1),grid(2),grid(3),PETSC_DECIDE,PETSC_DECIDE,PETSC_DECIDE, & DMDA_STENCIL_BOX,grid(1),grid(2),grid(3),PETSC_DECIDE,PETSC_DECIDE,PETSC_DECIDE, &
9,1,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,da,ierr) 10,1,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,da,ierr)
CHKERRQ(ierr) CHKERRQ(ierr)
call DMCreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) call DMCreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)
!call DMDASNESSetFunctionLocal(da,INSERT_VALUES,BasicPETSC_formResidual,dummy,ierr); CHKERRQ(ierr) ! needed for newer versions of petsc
call DMDASetLocalFunction(da,BasicPETSC_formResidual,ierr); CHKERRQ(ierr) call DMDASetLocalFunction(da,BasicPETSC_formResidual,ierr); CHKERRQ(ierr)
call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) call SNESSetDM(snes,da,ierr); CHKERRQ(ierr)
call SNESSetConvergenceTest(snes,BasicPETSC_converged,dummy,PETSC_NULL_FUNCTION,ierr) call SNESSetConvergenceTest(snes,BasicPETSC_converged,dummy,PETSC_NULL_FUNCTION,ierr)
@ -188,12 +198,16 @@ subroutine basicPETSc_init(temperature)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! init fields ! init fields
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! get the data out of PETSc to work with call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! get the data out of PETSc to work with
F => xx_psc(0:8,:,:,:)
phaseField => xx_psc(9,:,:,:)
if (restartInc == 1_pInt) then ! no deformation (no restart) if (restartInc == 1_pInt) then ! no deformation (no restart)
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid(3)) ! initialize to identity F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid(3)) ! initialize to identity
F = reshape(F_lastInc,[9,grid(1),grid(2),grid(3)]) F = reshape(F_lastInc,[9,grid(1),grid(2),grid(3)])
F_lastInc2 = F_lastInc F_lastInc2 = F_lastInc
phaseField = temperature
phaseField_lastInc = temperature
elseif (restartInc > 1_pInt) then ! using old values from file elseif (restartInc > 1_pInt) then ! using old values from file
if (iand(debug_level(debug_spectral),debug_spectralRestart)/= 0) & if (iand(debug_level(debug_spectral),debug_spectralRestart)/= 0) &
write(6,'(/,a,'//IO_intOut(restartInc-1_pInt)//',a)') & write(6,'(/,a,'//IO_intOut(restartInc-1_pInt)//',a)') &
@ -227,10 +241,10 @@ subroutine basicPETSc_init(temperature)
mesh_ipCoordinates = reshape(mesh_deformedCoordsFFT(geomSize,reshape(& mesh_ipCoordinates = reshape(mesh_deformedCoordsFFT(geomSize,reshape(&
F,[3,3,grid(1),grid(2),grid(3)])),[3,1,product(grid)]) F,[3,3,grid(1),grid(2),grid(3)])),[3,1,product(grid)])
call Utilities_constitutiveResponse(& call Utilities_constitutiveResponse(&
reshape(F(0:8,0:grid(1)-1_pInt,0:grid(2)-1_pInt,0:grid(3)-1_pInt),[3,3,grid(1),grid(2),grid(3)]),& reshape(F,[3,3,grid(1),grid(2),grid(3)]),&
reshape(F(0:8,0:grid(1)-1_pInt,0:grid(2)-1_pInt,0:grid(3)-1_pInt),[3,3,grid(1),grid(2),grid(3)]),& reshape(F,[3,3,grid(1),grid(2),grid(3)]),&
temperature,0.0_pReal,P,C_volAvg,C_minmaxAvg,temp33_Real,.false.,math_I3) temperature,0.0_pReal,P,C_volAvg,C_minmaxAvg,temp33_Real,.false.,math_I3)
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! write data back into PETSc call DMDAVecRestoreArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! write data back into PETSc
if (restartInc == 1_pInt) then ! use initial stiffness as reference stiffness if (restartInc == 1_pInt) then ! use initial stiffness as reference stiffness
temp3333_Real = C_minMaxAvg temp3333_Real = C_minMaxAvg
endif endif
@ -267,6 +281,8 @@ type(tSolutionState) function basicPETSc_solution( &
use FEsolving, only: & use FEsolving, only: &
restartWrite, & restartWrite, &
terminallyIll terminallyIll
use homogenization, only: &
materialpoint_heat
implicit none implicit none
#include <finclude/petscdmda.h90> #include <finclude/petscdmda.h90>
@ -291,12 +307,14 @@ type(tSolutionState) function basicPETSc_solution( &
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! PETSc Data ! PETSc Data
PetscScalar, pointer :: F(:,:,:,:) PetscScalar, pointer :: xx_psc(:,:,:,:), F(:,:,:,:), phaseField(:,:,:)
PetscErrorCode :: ierr PetscErrorCode :: ierr
SNESConvergedReason :: reason SNESConvergedReason :: reason
incInfo = incInfoIn incInfo = incInfoIn
call DMDAVecGetArrayF90(da,solution_vec,F,ierr) call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! get the data out of PETSc to work with
F => xx_psc(0:8,:,:,:)
phaseField => xx_psc(9,:,:,:)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! restart information for spectral solver ! restart information for spectral solver
if (restartWrite) then if (restartWrite) then
@ -327,6 +345,7 @@ type(tSolutionState) function basicPETSc_solution( &
F_aim = F_aim_lastInc F_aim = F_aim_lastInc
F = reshape(F_lastInc,[9,grid(1),grid(2),grid(3)]) F = reshape(F_lastInc,[9,grid(1),grid(2),grid(3)])
C_volAvg = C_volAvgLastInc C_volAvg = C_volAvgLastInc
phaseField = phaseField_lastInc
else else
C_volAvgLastInc = C_volAvg C_volAvgLastInc = C_volAvg
@ -349,14 +368,18 @@ type(tSolutionState) function basicPETSc_solution( &
F,[3,3,grid(1),grid(2),grid(3)])),[3,1,product(grid)]) F,[3,3,grid(1),grid(2),grid(3)])),[3,1,product(grid)])
Fdot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,params%rotation_BC), & Fdot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,params%rotation_BC), &
timeinc_old,guess,F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid(3)])) timeinc_old,guess,F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid(3)]))
phaseFieldDot = (phaseField - phaseField_lastInc)/timeinc_old
F_lastInc2 = F_lastInc F_lastInc2 = F_lastInc
F_lastInc = reshape(F,[3,3,grid(1),grid(2),grid(3)]) F_lastInc = reshape(F,[3,3,grid(1),grid(2),grid(3)])
phaseField_lastInc = phaseField
heatSource_lastInc = reshape(materialpoint_heat(1,:),[grid(1),grid(2),grid(3)])
endif endif
F_aim = F_aim + f_aimDot * timeinc F_aim = F_aim + f_aimDot * timeinc
F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot,math_rotate_backward33(F_aim, & F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot,math_rotate_backward33(F_aim, &
rotation_BC)),[9,grid(1),grid(2),grid(3)]) rotation_BC)),[9,grid(1),grid(2),grid(3)])
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) phaseField = phaseField_lastInc + phaseFieldDot*timeinc
call DMDAVecRestoreArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator) ! update stiffness (and gamma operator)
@ -412,26 +435,50 @@ subroutine BasicPETSC_formResidual(in,x_scal,f_scal,dummy,ierr)
wgt, & wgt, &
field_real, & field_real, &
field_fourier, & field_fourier, &
phaseField_real, &
phaseField_fourier, &
Utilities_FFTforward, & Utilities_FFTforward, &
Utilities_FFTbackward, & Utilities_FFTbackward, &
utilities_scalarFFTforward, &
utilities_scalarFFTbackward, &
Utilities_fourierConvolution, & Utilities_fourierConvolution, &
Utilities_inverseLaplace, & Utilities_inverseLaplace, &
Utilities_diffusion, &
Utilities_constitutiveResponse, & Utilities_constitutiveResponse, &
Utilities_divergenceRMS Utilities_divergenceRMS
use IO, only: & use IO, only: &
IO_intOut IO_intOut
use crystallite, only: &
crystallite_temperature
use homogenization, only: &
materialpoint_heat
implicit none implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: & DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
in in
PetscScalar, dimension(3,3,grid(1),grid(2),grid(3)) :: & PetscScalar, target, dimension(10, &
x_scal, & XG_RANGE,YG_RANGE,ZG_RANGE) :: &
x_scal
PetscScalar, target, dimension(10, &
X_RANGE,Y_RANGE,Z_RANGE) :: &
f_scal f_scal
PetscScalar, pointer, dimension(:,:,:,:) :: &
F, &
residual_F
PetscScalar, pointer, dimension(:,:,:) :: &
phaseField, &
residual_phaseField
PetscInt :: & PetscInt :: &
PETScIter, & PETScIter, &
nfuncs nfuncs
PetscObject :: dummy PetscObject :: dummy
PetscErrorCode :: ierr PetscErrorCode :: ierr
real(pReal) :: mobility, diffusivity
F => x_scal(1:9,1:grid(1),1:grid(2),1:grid(3))
residual_F => f_scal(1:9,1:grid(1),1:grid(2),1:grid(3))
phaseField => x_scal(10,1:grid(1),1:grid(2),1:grid(3))
residual_phaseField => f_scal(10,1:grid(1),1:grid(2),1:grid(3))
call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr) call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr) call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
@ -453,24 +500,26 @@ subroutine BasicPETSC_formResidual(in,x_scal,f_scal,dummy,ierr)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! evaluate inertia ! evaluate inertia
if (params%density > 0.0_pReal) then dynamic: if (params%density > 0.0_pReal) then
f_scal = ((x_scal - F_lastInc)/params%timeinc - (F_lastInc - F_lastInc2)/params%timeincOld)/& residual_F = ((F - reshape(F_lastInc,[9,grid(1),grid(2),grid(3)]))/params%timeinc - &
reshape(F_lastInc - F_lastInc2, [9,grid(1),grid(2),grid(3)])/params%timeincOld)/&
((params%timeinc + params%timeincOld)/2.0_pReal) ((params%timeinc + params%timeincOld)/2.0_pReal)
f_scal = params%density*product(geomSize/grid)*f_scal residual_F = params%density*product(geomSize/grid)*residual_F
field_real = 0.0_pReal field_real = 0.0_pReal
field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3) = reshape(f_scal,[grid(1),grid(2),grid(3),3,3],& field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3) = reshape(residual_F,[grid(1),grid(2),grid(3),3,3],&
order=[4,5,1,2,3]) ! field real has a different order order=[4,5,1,2,3]) ! field real has a different order
call Utilities_FFTforward() call Utilities_FFTforward()
call Utilities_inverseLaplace() call Utilities_inverseLaplace()
inertiaField_fourier = field_fourier inertiaField_fourier = field_fourier
else else dynamic
inertiaField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal) inertiaField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
endif endif dynamic
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! evaluate constitutive response ! evaluate constitutive response
call Utilities_constitutiveResponse(F_lastInc,x_scal,params%temperature,params%timeinc, & crystallite_temperature(1,1_pInt:product(grid)) = reshape(phaseField,[product(grid)])
f_scal,C_volAvg,C_minmaxAvg,P_av,ForwardData,params%rotation_BC) call Utilities_constitutiveResponse(F_lastInc,F,params%temperature,params%timeinc, &
residual_F,C_volAvg,C_minmaxAvg,P_av,ForwardData,params%rotation_BC)
ForwardData = .false. ForwardData = .false.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -482,7 +531,7 @@ if (params%density > 0.0_pReal) then
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! updated deformation gradient using fix point algorithm of basic scheme ! updated deformation gradient using fix point algorithm of basic scheme
field_real = 0.0_pReal field_real = 0.0_pReal
field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3) = reshape(f_scal,[grid(1),grid(2),grid(3),3,3],& field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3) = reshape(residual_F,[grid(1),grid(2),grid(3),3,3],&
order=[4,5,1,2,3]) ! field real has a different order order=[4,5,1,2,3]) ! field real has a different order
call Utilities_FFTforward() call Utilities_FFTforward()
field_fourier = field_fourier + inertiaField_fourier field_fourier = field_fourier + inertiaField_fourier
@ -492,7 +541,29 @@ if (params%density > 0.0_pReal) then
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! constructing residual ! constructing residual
f_scal = reshape(field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3),shape(x_scal),order=[3,4,5,1,2]) residual_F = reshape(field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3),&
[9,grid(1),grid(2),grid(3)],order=[2,3,4,1])
!--------------------------------------------------------------------------------------------------
! constructing phase field residual
diffusivity = 400.0; mobility = 4e6 !sample coefficients for copper... need to clear this up with better mode of input
phaseField_real = 0.0_pReal
phaseField_real(1:grid(1),1:grid(2),1:grid(3)) = phaseField_lastInc
call utilities_scalarFFTforward()
call utilities_diffusion(diffusivity/mobility,params%timeinc)
call utilities_scalarFFTbackward()
residual_phaseField = phaseField_real(1:grid(1),1:grid(2),1:grid(3))
phaseField_real = 0.0_pReal
phaseField_real(1:grid(1),1:grid(2),1:grid(3)) = &
(heatSource_lastInc + reshape(materialpoint_heat(1,1_pInt:product(grid)),[grid(1),grid(2),grid(3)]))* &
params%timeinc/mobility/2.0_pReal
call utilities_scalarFFTforward()
call utilities_diffusion(diffusivity/mobility,params%timeinc/2.0_pReal)
call utilities_scalarFFTbackward()
residual_phaseField = phaseField - &
(residual_phaseField + phaseField_real(1:grid(1),1:grid(2),1:grid(3)))
err_phaseField = maxval(abs(residual_phaseField)); phaseField_Avg = sum(phaseField)*wgt
end subroutine BasicPETSc_formResidual end subroutine BasicPETSc_formResidual
@ -531,7 +602,8 @@ subroutine BasicPETSc_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,du
converged: if ((totalIter >= itmin .and. & converged: if ((totalIter >= itmin .and. &
all([ err_div/divTol, & all([ err_div/divTol, &
err_stress/stressTol ] < 1.0_pReal)) & err_stress/stressTol, &
err_phaseField/phaseField_Avg/1.0e-3 ] < 1.0_pReal)) &
.or. terminallyIll) then .or. terminallyIll) then
reason = 1 reason = 1
elseif (totalIter >= itmax) then converged elseif (totalIter >= itmax) then converged
@ -547,6 +619,8 @@ subroutine BasicPETSc_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,du
err_div/divTol, ' (',err_div,' / m, tol =',divTol,')' err_div/divTol, ' (',err_div,' / m, tol =',divTol,')'
write(6,'(a,f12.2,a,es8.2,a,es9.2,a)') ' error stress BC = ', & write(6,'(a,f12.2,a,es8.2,a,es9.2,a)') ' error stress BC = ', &
err_stress/stressTol, ' (',err_stress, ' Pa, tol =',stressTol,')' err_stress/stressTol, ' (',err_stress, ' Pa, tol =',stressTol,')'
write(6,'(a,f10.2,a,es8.2,a,es9.2,a)') ' error phase field = ', &
err_phaseField/phaseField_Avg/1.0e-3, ' (',err_phaseField/phaseField_Avg, ' Pa, tol =',1.0e-3,')'
write(6,'(/,a)') ' ===========================================================================' write(6,'(/,a)') ' ==========================================================================='
flush(6) flush(6)

117
code/DAMASK_spectral_utilities.f90
View File

@ -47,6 +47,8 @@ module DAMASK_spectral_utilities
integer(pInt), public :: grid1Red !< grid(1)/2 integer(pInt), public :: grid1Red !< grid(1)/2
real(pReal), public, dimension(:,:,:,:,:), pointer :: field_real !< real representation (some stress or deformation) of field_fourier real(pReal), public, dimension(:,:,:,:,:), pointer :: field_real !< real representation (some stress or deformation) of field_fourier
complex(pReal),public, dimension(:,:,:,:,:), pointer :: field_fourier !< field on which the Fourier transform operates complex(pReal),public, dimension(:,:,:,:,:), pointer :: field_fourier !< field on which the Fourier transform operates
real(pReal), public, dimension(:,:,:), pointer :: phaseField_real !< real representation (some stress or deformation) of field_fourier
complex(pReal),public, dimension(:,:,:), pointer :: phaseField_fourier !< field on which the Fourier transform operates
real(pReal), private, dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat !< gamma operator (field) for spectral method real(pReal), private, dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat !< gamma operator (field) for spectral method
real(pReal), private, dimension(:,:,:,:), allocatable :: xi !< wave vector field for divergence and for gamma operator real(pReal), private, dimension(:,:,:,:), allocatable :: xi !< wave vector field for divergence and for gamma operator
real(pReal), private, dimension(3,3,3,3) :: C_ref !< reference stiffness real(pReal), private, dimension(3,3,3,3) :: C_ref !< reference stiffness
@ -67,6 +69,8 @@ module DAMASK_spectral_utilities
type(C_PTR), private :: & type(C_PTR), private :: &
planForth, & !< FFTW plan P(x) to P(k) planForth, & !< FFTW plan P(x) to P(k)
planBack, & !< FFTW plan F(k) to F(x) planBack, & !< FFTW plan F(k) to F(x)
planPhaseFieldForth, & !< FFTW plan P(x) to P(k)
planPhaseFieldBack, & !< FFTW plan F(k) to F(x)
planDebugForth, & !< FFTW plan for scalar field (proof that order of usual transform is correct) planDebugForth, & !< FFTW plan for scalar field (proof that order of usual transform is correct)
planDebugBack, & !< FFTW plan for scalar field inverse (proof that order of usual transform is correct) planDebugBack, & !< FFTW plan for scalar field inverse (proof that order of usual transform is correct)
planDiv !< plan for FFTW in case of debugging divergence calculation planDiv !< plan for FFTW in case of debugging divergence calculation
@ -101,8 +105,11 @@ module DAMASK_spectral_utilities
utilities_updateGamma, & utilities_updateGamma, &
utilities_FFTforward, & utilities_FFTforward, &
utilities_FFTbackward, & utilities_FFTbackward, &
utilities_scalarFFTforward, &
utilities_scalarFFTbackward, &
utilities_fourierConvolution, & utilities_fourierConvolution, &
utilities_inverseLaplace, & utilities_inverseLaplace, &
utilities_diffusion, &
utilities_divergenceRMS, & utilities_divergenceRMS, &
utilities_curlRMS, & utilities_curlRMS, &
utilities_maskedCompliance, & utilities_maskedCompliance, &
@ -169,6 +176,7 @@ subroutine utilities_init()
integer(pInt), parameter :: fileUnit = 228_pInt integer(pInt), parameter :: fileUnit = 228_pInt
integer(pInt), dimension(3) :: k_s integer(pInt), dimension(3) :: k_s
type(C_PTR) :: & type(C_PTR) :: &
phaseFieldFFT, &
tensorField, & !< field cotaining data for FFTW in real and fourier space (in place) tensorField, & !< field cotaining data for FFTW in real and fourier space (in place)
scalarField_realC, & !< field cotaining data for FFTW in real space when debugging FFTW (no in place) scalarField_realC, & !< field cotaining data for FFTW in real space when debugging FFTW (no in place)
scalarField_fourierC, & !< field cotaining data for FFTW in fourier space when debugging FFTW (no in place) scalarField_fourierC, & !< field cotaining data for FFTW in fourier space when debugging FFTW (no in place)
@ -231,8 +239,11 @@ subroutine utilities_init()
! allocation ! allocation
allocate (xi(3,grid1Red,grid(2),grid(3)),source = 0.0_pReal) ! frequencies, only half the size for first dimension allocate (xi(3,grid1Red,grid(2),grid(3)),source = 0.0_pReal) ! frequencies, only half the size for first dimension
tensorField = fftw_alloc_complex(int(grid1Red*grid(2)*grid(3)*9_pInt,C_SIZE_T)) ! allocate aligned data using a C function, C_SIZE_T is of type integer(8) tensorField = fftw_alloc_complex(int(grid1Red*grid(2)*grid(3)*9_pInt,C_SIZE_T)) ! allocate aligned data using a C function, C_SIZE_T is of type integer(8)
phaseFieldFFT = fftw_alloc_complex(int(grid1Red*grid(2)*grid(3),C_SIZE_T)) ! allocate aligned data using a C function, C_SIZE_T is of type integer(8)
call c_f_pointer(tensorField, field_real, [grid(1)+2_pInt-mod(grid(1),2_pInt),grid(2),grid(3),3,3])! place a pointer for a real representation on tensorField call c_f_pointer(tensorField, field_real, [grid(1)+2_pInt-mod(grid(1),2_pInt),grid(2),grid(3),3,3])! place a pointer for a real representation on tensorField
call c_f_pointer(tensorField, field_fourier,[grid1Red, grid(2),grid(3),3,3])! place a pointer for a complex representation on tensorField call c_f_pointer(tensorField, field_fourier,[grid1Red, grid(2),grid(3),3,3])! place a pointer for a complex representation on tensorField
call c_f_pointer(phaseFieldFFT,phaseField_real,[grid(1)+2_pInt-mod(grid(1),2_pInt),grid(2),grid(3)])! place a pointer for a real representation on tensorField
call c_f_pointer(phaseFieldFFT,phaseField_fourier,[grid1Red,grid(2),grid(3)])! place a pointer for a complex representation on tensorField
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! general initialization of FFTW (see manual on fftw.org for more details) ! general initialization of FFTW (see manual on fftw.org for more details)
@ -259,6 +270,21 @@ subroutine utilities_init()
1, grid(3)*grid(2)*(grid(1)+2_pInt-mod(grid(1),2_pInt)), & ! striding, product of physical length in the 3 dimensions 1, grid(3)*grid(2)*(grid(1)+2_pInt-mod(grid(1),2_pInt)), & ! striding, product of physical length in the 3 dimensions
fftw_planner_flag) ! planner precision fftw_planner_flag) ! planner precision
!--------------------------------------------------------------------------------------------------
! creating plans for the convolution
planPhaseFieldForth = fftw_plan_many_dft_r2c(3,[grid(3),grid(2) ,grid(1)], 1, & ! dimensions, logical length in each dimension in reversed order, no. of transforms
phaseField_real,[grid(3),grid(2) ,grid(1)+2_pInt-mod(grid(1),2_pInt)], & ! input data, physical length in each dimension in reversed order
1, grid(3)*grid(2)*(grid(1)+2_pInt-mod(grid(1),2_pInt)), & ! striding, product of physical length in the 3 dimensions
phaseField_fourier,[grid(3),grid(2) ,grid1Red], & ! output data, physical length in each dimension in reversed order
1, grid(3)*grid(2)* grid1Red, fftw_planner_flag) ! striding, product of physical length in the 3 dimensions, planner precision
planPhaseFieldBack = fftw_plan_many_dft_c2r(3,[grid(3),grid(2) ,grid(1)], 1, & ! dimensions, logical length in each dimension in reversed order, no. of transforms
phaseField_fourier,[grid(3),grid(2) ,grid1Red], & ! input data, physical length in each dimension in reversed order
1, grid(3)*grid(2)* grid1Red, & ! striding, product of physical length in the 3 dimensions
phaseField_real,[grid(3),grid(2) ,grid(1)+2_pInt-mod(grid(1),2_pInt)], & ! output data, physical length in each dimension in reversed order
1, grid(3)*grid(2)*(grid(1)+2_pInt-mod(grid(1),2_pInt)), & ! striding, product of physical length in the 3 dimensions
fftw_planner_flag) ! planner precision
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! depending on debug options, allocate more memory and create additional plans ! depending on debug options, allocate more memory and create additional plans
if (debugDivergence) then if (debugDivergence) then
@ -487,6 +513,59 @@ subroutine utilities_FFTbackward()
end subroutine utilities_FFTbackward end subroutine utilities_FFTbackward
!--------------------------------------------------------------------------------------------------
!> @brief forward FFT of data in field_real to field_fourier with highest freqs. removed
!> @details Does an unweighted FFT transform from real to complex.
!> In case of debugging the FFT, also one component of the tensor (specified by row and column)
!> is independetly transformed complex to complex and compared to the whole tensor transform
!--------------------------------------------------------------------------------------------------
subroutine utilities_scalarFFTforward()
use math
implicit none
integer(pInt), dimension(2:3,2) :: Nyquist ! highest frequencies to be removed (1 if even, 2 if odd)
!--------------------------------------------------------------------------------------------------
! doing the FFT
call fftw_execute_dft_r2c(planPhaseFieldForth,phaseField_real,phaseField_fourier)
!--------------------------------------------------------------------------------------------------
! removing highest frequencies
Nyquist(2,1:2) = [grid(2)/2_pInt + 1_pInt, grid(2)/2_pInt + 1_pInt + mod(grid(2),2_pInt)]
Nyquist(3,1:2) = [grid(3)/2_pInt + 1_pInt, grid(3)/2_pInt + 1_pInt + mod(grid(3),2_pInt)]
if(grid(1)/=1_pInt) & ! do not delete the whole slice in case of 2D calculation
phaseField_fourier (grid1Red, 1:grid(2), 1:grid(3)) &
= cmplx(0.0_pReal,0.0_pReal,pReal)
if(grid(2)/=1_pInt) & ! do not delete the whole slice in case of 2D calculation
phaseField_fourier (1:grid1Red,Nyquist(2,1):Nyquist(2,2),1:grid(3)) &
= cmplx(0.0_pReal,0.0_pReal,pReal)
if(grid(3)/=1_pInt) & ! do not delete the whole slice in case of 2D calculation
phaseField_fourier (1:grid1Red,1:grid(2),Nyquist(3,1):Nyquist(3,2)) &
= cmplx(0.0_pReal,0.0_pReal,pReal)
end subroutine utilities_scalarFFTforward
!--------------------------------------------------------------------------------------------------
!> @brief backward FFT of data in field_fourier to field_real
!> @details Does an inverse FFT transform from complex to real
!> In case of debugging the FFT, also one component of the tensor (specified by row and column)
!> is independetly transformed complex to complex and compared to the whole tensor transform
!> results is weighted by number of points stored in wgt
!--------------------------------------------------------------------------------------------------
subroutine utilities_scalarFFTbackward()
use math !< must use the whole module for use of FFTW
implicit none
!--------------------------------------------------------------------------------------------------
! doing the iFFT
call fftw_execute_dft_c2r(planPhaseFieldBack,phaseField_fourier,phaseField_real) ! back transform of fluct deformation gradient
phaseField_real = phaseField_real * wgt ! normalize the result by number of elements
end subroutine utilities_scalarFFTbackward
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief doing convolution with inverse laplace kernel !> @brief doing convolution with inverse laplace kernel
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -522,6 +601,39 @@ field_fourier(1,1,1,1:3,1:3) = cmplx(0.0_pReal,0.0_pReal,pReal)
end subroutine utilities_inverseLaplace end subroutine utilities_inverseLaplace
!--------------------------------------------------------------------------------------------------
!> @brief doing convolution with inverse laplace kernel
!--------------------------------------------------------------------------------------------------
subroutine utilities_diffusion(coefficient,timeinc)
use math, only: &
PI
implicit none
real(pReal),intent(in) :: timeinc, coefficient
integer(pInt) :: i, j, k
integer(pInt), dimension(3) :: k_s
write(6,'(/,a)') ' ... doing diffusion .......................................................'
flush(6)
!--------------------------------------------------------------------------------------------------
! do the actual spectral method calculation (mechanical equilibrium)
do k = 1_pInt, grid(3)
k_s(3) = k - 1_pInt
if(k > grid(3)/2_pInt + 1_pInt) k_s(3) = k_s(3) - grid(3) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
do j = 1_pInt, grid(2)
k_s(2) = j - 1_pInt
if(j > grid(2)/2_pInt + 1_pInt) k_s(2) = k_s(2) - grid(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
do i = 1_pInt, grid1Red
k_s(1) = i - 1_pInt
phaseField_fourier(i,j,k) = phaseField_fourier(i,j,k)* &
cmplx(exp(-sum((2.0_pReal*PI*real(k_s,pReal)/geomSize)*(2.0_pReal*PI*real(k_s,pReal)/geomSize))* &
coefficient*timeinc),0.0_pReal,pReal) ! symmetry, junst running from 0,1,...,N/2,N/2+1
enddo; enddo; enddo
end subroutine utilities_diffusion
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief doing convolution gamma_hat * field_real, ensuring that average value = fieldAim !> @brief doing convolution gamma_hat * field_real, ensuring that average value = fieldAim
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -1007,19 +1119,20 @@ end function utilities_getFilter
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief calculates filter for fourier convolution depending on type given in numerics.config !> @brief calculates filter for fourier convolution depending on type given in numerics.config
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_temperatureUpdate() subroutine utilities_temperatureUpdate(timeinc)
use crystallite, only: & use crystallite, only: &
crystallite_temperature crystallite_temperature
use homogenization, only: & use homogenization, only: &
materialpoint_heat materialpoint_heat
implicit none implicit none
real(pReal),intent(in) :: timeinc
integer :: & integer :: &
x,y,z,e x,y,z,e
real(pReal) :: & real(pReal) :: &
a a
forall(e=1_pInt:product(grid)) & forall(e=1_pInt:product(grid)) &
crystallite_temperature(1,e) = crystallite_temperature(1,e) + materialpoint_heat(1,e)*0.0001_pReal crystallite_temperature(1,e) = crystallite_temperature(1,e) + materialpoint_heat(1,e)*timeinc
e = 0_pInt e = 0_pInt
z = 0_pInt z = 0_pInt
y = 0_pInt y = 0_pInt

5
code/crystallite.f90
View File

@ -1303,9 +1303,8 @@ subroutine crystallite_stressAndItsTangent(updateJaco,rate_sensitivity)
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) ! iterate over IPs of this element to be processed
do g = 1,myNgrains do g = 1,myNgrains
crystallite_heat(g,i,e) = 0.98_pReal* & crystallite_heat(g,i,e) = 0.98_pReal* &
math_mul33xx33(crystallite_P(1:3,1:3,g,i,e), & abs(math_mul33xx33(math_Mandel6to33(crystallite_Tstar_v), &
crystallite_partionedF(1:3,1:3,g,i,e)-& crystallite_Lp(1:3,1:3,g,i,e)))
crystallite_partionedF0(1:3,1:3,g,i,e))
enddo enddo
enddo enddo
enddo elementLooping12 enddo elementLooping12