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Merge branch 'FWBW-default-2' into development

This commit is contained in:
Martin Diehl 2019-03-07 18:37:58 +01:00
parent d17c1a6d17 4785f8fae4
commit 98843587e5
3 changed files with 389 additions and 479 deletions
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13
installation/patch/fwbw_derivative
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@ -1,13 +0,0 @@
diff --git a/code/numerics.f90 b/code/numerics.f90
index 24bd190..c968c70 100644
--- a/code/numerics.f90
+++ b/code/numerics.f90
@@ -110,7 +110,7 @@ module numerics
fftw_plan_mode = 'FFTW_PATIENT' !< reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag
character(len=64), protected, public :: &
spectral_solver = 'basicpetsc' , & !< spectral solution method
- spectral_derivative = 'continuous' !< spectral spatial derivative method
+ spectral_derivative = 'fwbw_difference' !< spectral spatial derivative method
character(len=1024), protected, public :: &
petsc_defaultOptions = '-mech_snes_type ngmres &
&-damage_snes_type ngmres &

58
src/numerics.f90
View File

@ -70,22 +70,12 @@ module numerics
err_thermal_tolAbs = 1.0e-2_pReal, & !< absolute tolerance for thermal equilibrium err_thermal_tolAbs = 1.0e-2_pReal, & !< absolute tolerance for thermal equilibrium
err_thermal_tolRel = 1.0e-6_pReal, & !< relative tolerance for thermal equilibrium err_thermal_tolRel = 1.0e-6_pReal, & !< relative tolerance for thermal equilibrium
err_damage_tolAbs = 1.0e-2_pReal, & !< absolute tolerance for damage evolution err_damage_tolAbs = 1.0e-2_pReal, & !< absolute tolerance for damage evolution
err_damage_tolRel = 1.0e-6_pReal, & !< relative tolerance for damage evolution err_damage_tolRel = 1.0e-6_pReal !< relative tolerance for damage evolution
err_vacancyflux_tolAbs = 1.0e-8_pReal, & !< absolute tolerance for vacancy transport
err_vacancyflux_tolRel = 1.0e-6_pReal, & !< relative tolerance for vacancy transport
err_porosity_tolAbs = 1.0e-2_pReal, & !< absolute tolerance for porosity evolution
err_porosity_tolRel = 1.0e-6_pReal, & !< relative tolerance for porosity evolution
err_hydrogenflux_tolAbs = 1.0e-8_pReal, & !< absolute tolerance for hydrogen transport
err_hydrogenflux_tolRel = 1.0e-6_pReal, & !< relative tolerance for hydrogen transport
vacancyBoundPenalty = 1.0e+4_pReal, & !< penalty to enforce 0 < Cv < 1
hydrogenBoundPenalty = 1.0e+4_pReal !< penalty to enforce 0 < Ch < 1
integer(pInt), protected, public :: & integer(pInt), protected, public :: &
itmax = 250_pInt, & !< maximum number of iterations itmax = 250_pInt, & !< maximum number of iterations
itmin = 1_pInt, & !< minimum number of iterations itmin = 1_pInt, & !< minimum number of iterations
stagItMax = 10_pInt, & !< max number of field level staggered iterations stagItMax = 10_pInt, & !< max number of field level staggered iterations
maxCutBack = 3_pInt, & !< max number of cut backs maxCutBack = 3_pInt !< max number of cut backs
vacancyPolyOrder = 10_pInt, & !< order of polynomial approximation of entropic contribution to vacancy chemical potential
hydrogenPolyOrder = 10_pInt !< order of polynomial approximation of entropic contribution to hydrogen chemical potential
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! spectral parameters: ! spectral parameters:
@ -153,11 +143,6 @@ contains
! a sanity check ! a sanity check
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine numerics_init subroutine numerics_init
#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
use, intrinsic :: iso_fortran_env, only: &
compiler_version, &
compiler_options
#endif
use IO, only: & use IO, only: &
IO_read, & IO_read, &
IO_error, & IO_error, &
@ -191,8 +176,6 @@ subroutine numerics_init
call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,ierr);CHKERRQ(ierr) call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,ierr);CHKERRQ(ierr)
#endif #endif
write(6,'(/,a)') ' <<<+- numerics init -+>>>' write(6,'(/,a)') ' <<<+- numerics init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
!$ call GET_ENVIRONMENT_VARIABLE(NAME='DAMASK_NUM_THREADS',VALUE=DAMASK_NumThreadsString,STATUS=gotDAMASK_NUM_THREADS) ! get environment variable DAMASK_NUM_THREADS... !$ 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 !$ if(gotDAMASK_NUM_THREADS /= 0) then ! could not get number of threads, set it to 1
@ -327,22 +310,6 @@ subroutine numerics_init
err_damage_tolabs = IO_floatValue(line,chunkPos,2_pInt) err_damage_tolabs = IO_floatValue(line,chunkPos,2_pInt)
case ('err_damage_tolrel') case ('err_damage_tolrel')
err_damage_tolrel = IO_floatValue(line,chunkPos,2_pInt) err_damage_tolrel = IO_floatValue(line,chunkPos,2_pInt)
case ('err_vacancyflux_tolabs')
err_vacancyflux_tolabs = IO_floatValue(line,chunkPos,2_pInt)
case ('err_vacancyflux_tolrel')
err_vacancyflux_tolrel = IO_floatValue(line,chunkPos,2_pInt)
case ('err_porosity_tolabs')
err_porosity_tolabs = IO_floatValue(line,chunkPos,2_pInt)
case ('err_porosity_tolrel')
err_porosity_tolrel = IO_floatValue(line,chunkPos,2_pInt)
case ('err_hydrogenflux_tolabs')
err_hydrogenflux_tolabs = IO_floatValue(line,chunkPos,2_pInt)
case ('err_hydrogenflux_tolrel')
err_hydrogenflux_tolrel = IO_floatValue(line,chunkPos,2_pInt)
case ('vacancyboundpenalty')
vacancyBoundPenalty = IO_floatValue(line,chunkPos,2_pInt)
case ('hydrogenboundpenalty')
hydrogenBoundPenalty = IO_floatValue(line,chunkPos,2_pInt)
case ('itmax') case ('itmax')
itmax = IO_intValue(line,chunkPos,2_pInt) itmax = IO_intValue(line,chunkPos,2_pInt)
case ('itmin') case ('itmin')
@ -351,10 +318,6 @@ subroutine numerics_init
maxCutBack = IO_intValue(line,chunkPos,2_pInt) maxCutBack = IO_intValue(line,chunkPos,2_pInt)
case ('maxstaggerediter') case ('maxstaggerediter')
stagItMax = IO_intValue(line,chunkPos,2_pInt) stagItMax = IO_intValue(line,chunkPos,2_pInt)
case ('vacancypolyorder')
vacancyPolyOrder = IO_intValue(line,chunkPos,2_pInt)
case ('hydrogenpolyorder')
hydrogenPolyOrder = IO_intValue(line,chunkPos,2_pInt)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! spectral parameters ! spectral parameters
@ -509,22 +472,12 @@ subroutine numerics_init
write(6,'(a24,1x,i8)') ' itmin: ',itmin write(6,'(a24,1x,i8)') ' itmin: ',itmin
write(6,'(a24,1x,i8)') ' maxCutBack: ',maxCutBack write(6,'(a24,1x,i8)') ' maxCutBack: ',maxCutBack
write(6,'(a24,1x,i8)') ' maxStaggeredIter: ',stagItMax write(6,'(a24,1x,i8)') ' maxStaggeredIter: ',stagItMax
write(6,'(a24,1x,i8)') ' vacancyPolyOrder: ',vacancyPolyOrder
write(6,'(a24,1x,i8)') ' hydrogenPolyOrder: ',hydrogenPolyOrder
write(6,'(a24,1x,es8.1)') ' err_struct_tolAbs: ',err_struct_tolAbs write(6,'(a24,1x,es8.1)') ' err_struct_tolAbs: ',err_struct_tolAbs
write(6,'(a24,1x,es8.1)') ' err_struct_tolRel: ',err_struct_tolRel write(6,'(a24,1x,es8.1)') ' err_struct_tolRel: ',err_struct_tolRel
write(6,'(a24,1x,es8.1)') ' err_thermal_tolabs: ',err_thermal_tolabs write(6,'(a24,1x,es8.1)') ' err_thermal_tolabs: ',err_thermal_tolabs
write(6,'(a24,1x,es8.1)') ' err_thermal_tolrel: ',err_thermal_tolrel write(6,'(a24,1x,es8.1)') ' err_thermal_tolrel: ',err_thermal_tolrel
write(6,'(a24,1x,es8.1)') ' err_damage_tolabs: ',err_damage_tolabs write(6,'(a24,1x,es8.1)') ' err_damage_tolabs: ',err_damage_tolabs
write(6,'(a24,1x,es8.1)') ' err_damage_tolrel: ',err_damage_tolrel write(6,'(a24,1x,es8.1)') ' err_damage_tolrel: ',err_damage_tolrel
write(6,'(a24,1x,es8.1)') ' err_vacancyflux_tolabs: ',err_vacancyflux_tolabs
write(6,'(a24,1x,es8.1)') ' err_vacancyflux_tolrel: ',err_vacancyflux_tolrel
write(6,'(a24,1x,es8.1)') ' err_porosity_tolabs: ',err_porosity_tolabs
write(6,'(a24,1x,es8.1)') ' err_porosity_tolrel: ',err_porosity_tolrel
write(6,'(a24,1x,es8.1)') ' err_hydrogenflux_tolabs:',err_hydrogenflux_tolabs
write(6,'(a24,1x,es8.1)') ' err_hydrogenflux_tolrel:',err_hydrogenflux_tolrel
write(6,'(a24,1x,es8.1)') ' vacancyBoundPenalty: ',vacancyBoundPenalty
write(6,'(a24,1x,es8.1)') ' hydrogenBoundPenalty: ',hydrogenBoundPenalty
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! spectral parameters ! spectral parameters
@ -608,19 +561,12 @@ subroutine numerics_init
if (itmin > itmax .or. itmin < 1_pInt) call IO_error(301_pInt,ext_msg='itmin') if (itmin > itmax .or. itmin < 1_pInt) call IO_error(301_pInt,ext_msg='itmin')
if (maxCutBack < 0_pInt) call IO_error(301_pInt,ext_msg='maxCutBack') if (maxCutBack < 0_pInt) call IO_error(301_pInt,ext_msg='maxCutBack')
if (stagItMax < 0_pInt) call IO_error(301_pInt,ext_msg='maxStaggeredIter') if (stagItMax < 0_pInt) call IO_error(301_pInt,ext_msg='maxStaggeredIter')
if (vacancyPolyOrder < 0_pInt) call IO_error(301_pInt,ext_msg='vacancyPolyOrder')
if (err_struct_tolRel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_struct_tolRel') if (err_struct_tolRel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_struct_tolRel')
if (err_struct_tolAbs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_struct_tolAbs') if (err_struct_tolAbs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_struct_tolAbs')
if (err_thermal_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_thermal_tolabs') if (err_thermal_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_thermal_tolabs')
if (err_thermal_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_thermal_tolrel') if (err_thermal_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_thermal_tolrel')
if (err_damage_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_damage_tolabs') if (err_damage_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_damage_tolabs')
if (err_damage_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_damage_tolrel') if (err_damage_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_damage_tolrel')
if (err_vacancyflux_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_vacancyflux_tolabs')
if (err_vacancyflux_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_vacancyflux_tolrel')
if (err_porosity_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_porosity_tolabs')
if (err_porosity_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_porosity_tolrel')
if (err_hydrogenflux_tolabs <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_hydrogenflux_tolabs')
if (err_hydrogenflux_tolrel <= 0.0_pReal) call IO_error(301_pInt,ext_msg='err_hydrogenflux_tolrel')
#ifdef Spectral #ifdef Spectral
if (divergence_correction < 0_pInt .or. & if (divergence_correction < 0_pInt .or. &
divergence_correction > 2_pInt) call IO_error(301_pInt,ext_msg='divergence_correction') divergence_correction > 2_pInt) call IO_error(301_pInt,ext_msg='divergence_correction')

797
src/spectral_utilities.f90
View File

@ -102,14 +102,6 @@ module spectral_utilities
real(pReal) :: timeincOld real(pReal) :: timeincOld
end type tSolutionParams end type tSolutionParams
type, public :: phaseFieldDataBin !< set of parameters defining a phase field
real(pReal) :: diffusion = 0.0_pReal, & !< thermal conductivity
mobility = 0.0_pReal, & !< thermal mobility
phaseField0 = 0.0_pReal !< homogeneous damage field starting condition
logical :: active = .false.
character(len=64) :: label = ''
end type phaseFieldDataBin
enum, bind(c) enum, bind(c)
enumerator :: DERIVATIVE_CONTINUOUS_ID, & enumerator :: DERIVATIVE_CONTINUOUS_ID, &
DERIVATIVE_CENTRAL_DIFF_ID, & DERIVATIVE_CENTRAL_DIFF_ID, &
@ -158,15 +150,9 @@ contains
!> Initializes FFTW. !> Initializes FFTW.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_init() subroutine utilities_init()
#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
use, intrinsic :: iso_fortran_env, only: &
compiler_version, &
compiler_options
#endif
use IO, only: & use IO, only: &
IO_error, & IO_error, &
IO_warning, & IO_warning, &
IO_timeStamp, &
IO_open_file IO_open_file
use numerics, only: & use numerics, only: &
spectral_derivative, & spectral_derivative, &
@ -211,8 +197,6 @@ subroutine utilities_init()
write(6,'(/,a)') ' <<<+- spectral_utilities init -+>>>' write(6,'(/,a)') ' <<<+- spectral_utilities init -+>>>'
write(6,'(/,a)') ' Eisenlohr et al., International Journal of Plasticity, 46:37–53, 2013' write(6,'(/,a)') ' Eisenlohr et al., International Journal of Plasticity, 46:37–53, 2013'
write(6,'(a,/)') ' https://doi.org/10.1016/j.ijplas.2012.09.012' write(6,'(a,/)') ' https://doi.org/10.1016/j.ijplas.2012.09.012'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! set debugging parameters ! set debugging parameters
@ -584,28 +568,27 @@ end subroutine utilities_fourierGammaConvolution
!> @brief doing convolution DamageGreenOp_hat * field_real !> @brief doing convolution DamageGreenOp_hat * field_real
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_fourierGreenConvolution(D_ref, mobility_ref, deltaT) subroutine utilities_fourierGreenConvolution(D_ref, mobility_ref, deltaT)
use math, only: &
use math, only: & math_mul33x3, &
math_mul33x3, & PI
PI use mesh, only: &
use mesh, only: & grid, &
grid, & grid3
grid3
implicit none
implicit none real(pReal), dimension(3,3), intent(in) :: D_ref
real(pReal), dimension(3,3), intent(in) :: D_ref !< desired average value of the field after convolution real(pReal), intent(in) :: mobility_ref, deltaT
real(pReal), intent(in) :: mobility_ref, deltaT !< desired average value of the field after convolution complex(pReal) :: GreenOp_hat
complex(pReal) :: GreenOp_hat integer(pInt) :: i, j, k
integer(pInt) :: i, j, k
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! do the actual spectral method calculation ! do the actual spectral method calculation
do k = 1_pInt, grid3; do j = 1_pInt, grid(2) ;do i = 1_pInt, grid1Red do k = 1_pInt, grid3; do j = 1_pInt, grid(2) ;do i = 1_pInt, grid1Red
GreenOp_hat = cmplx(1.0_pReal,0.0_pReal,pReal)/ & GreenOp_hat = cmplx(1.0_pReal,0.0_pReal,pReal)/ &
(cmplx(mobility_ref,0.0_pReal,pReal) + cmplx(deltaT,0.0_pReal)*& (cmplx(mobility_ref,0.0_pReal,pReal) + cmplx(deltaT,0.0_pReal)*&
sum(conjg(xi1st(1:3,i,j,k))* matmul(cmplx(D_ref,0.0_pReal),xi1st(1:3,i,j,k)))) ! why not use dot_product sum(conjg(xi1st(1:3,i,j,k))* matmul(cmplx(D_ref,0.0_pReal),xi1st(1:3,i,j,k)))) ! why not use dot_product
scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k)*GreenOp_hat scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k)*GreenOp_hat
enddo; enddo; enddo enddo; enddo; enddo
end subroutine utilities_fourierGreenConvolution end subroutine utilities_fourierGreenConvolution
@ -614,47 +597,47 @@ end subroutine utilities_fourierGreenConvolution
!> @brief calculate root mean square of divergence of field_fourier !> @brief calculate root mean square of divergence of field_fourier
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
real(pReal) function utilities_divergenceRMS() real(pReal) function utilities_divergenceRMS()
use IO, only: & use IO, only: &
IO_error IO_error
use mesh, only: & use mesh, only: &
geomSize, & geomSize, &
grid, & grid, &
grid3 grid3
implicit none implicit none
integer(pInt) :: i, j, k, ierr integer(pInt) :: i, j, k, ierr
complex(pReal), dimension(3) :: rescaledGeom complex(pReal), dimension(3) :: rescaledGeom
write(6,'(/,a)') ' ... calculating divergence ................................................' write(6,'(/,a)') ' ... calculating divergence ................................................'
flush(6) flush(6)
rescaledGeom = cmplx(geomSize/scaledGeomSize,0.0_pReal) rescaledGeom = cmplx(geomSize/scaledGeomSize,0.0_pReal)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! calculating RMS divergence criterion in Fourier space ! calculating RMS divergence criterion in Fourier space
utilities_divergenceRMS = 0.0_pReal utilities_divergenceRMS = 0.0_pReal
do k = 1_pInt, grid3; do j = 1_pInt, grid(2) do k = 1_pInt, grid3; do j = 1_pInt, grid(2)
do i = 2_pInt, grid1Red -1_pInt ! Has somewhere a conj. complex counterpart. Therefore count it twice. do i = 2_pInt, grid1Red -1_pInt ! Has somewhere a conj. complex counterpart. Therefore count it twice.
utilities_divergenceRMS = utilities_divergenceRMS & utilities_divergenceRMS = utilities_divergenceRMS &
+ 2.0_pReal*(sum (real(matmul(tensorField_fourier(1:3,1:3,i,j,k),& ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2. do not take square root and square again + 2.0_pReal*(sum (real(matmul(tensorField_fourier(1:3,1:3,i,j,k),& ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2. do not take square root and square again
conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2.0_pReal)& ! --> sum squared L_2 norm of vector conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2.0_pReal)& ! --> sum squared L_2 norm of vector
+sum(aimag(matmul(tensorField_fourier(1:3,1:3,i,j,k),& +sum(aimag(matmul(tensorField_fourier(1:3,1:3,i,j,k),&
conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2.0_pReal)) conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2.0_pReal))
enddo enddo
utilities_divergenceRMS = utilities_divergenceRMS & ! these two layers (DC and Nyquist) do not have a conjugate complex counterpart (if grid(1) /= 1) utilities_divergenceRMS = utilities_divergenceRMS & ! these two layers (DC and Nyquist) do not have a conjugate complex counterpart (if grid(1) /= 1)
+ sum( real(matmul(tensorField_fourier(1:3,1:3,1 ,j,k), & + sum( real(matmul(tensorField_fourier(1:3,1:3,1 ,j,k), &
conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2.0_pReal) & conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2.0_pReal) &
+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,1 ,j,k), & + sum(aimag(matmul(tensorField_fourier(1:3,1:3,1 ,j,k), &
conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2.0_pReal) & conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2.0_pReal) &
+ sum( real(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), & + sum( real(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), &
conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2.0_pReal) & conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2.0_pReal) &
+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), & + sum(aimag(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), &
conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2.0_pReal) conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2.0_pReal)
enddo; enddo enddo; enddo
if(grid(1) == 1_pInt) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of grid(1) == 1 if(grid(1) == 1_pInt) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='utilities_divergenceRMS') if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='utilities_divergenceRMS')
utilities_divergenceRMS = sqrt(utilities_divergenceRMS) * wgt ! RMS in real space calculated with Parsevals theorem from Fourier space utilities_divergenceRMS = sqrt(utilities_divergenceRMS) * wgt ! RMS in real space calculated with Parsevals theorem from Fourier space
end function utilities_divergenceRMS end function utilities_divergenceRMS
@ -664,66 +647,66 @@ end function utilities_divergenceRMS
!> @brief calculate max of curl of field_fourier !> @brief calculate max of curl of field_fourier
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
real(pReal) function utilities_curlRMS() real(pReal) function utilities_curlRMS()
use IO, only: & use IO, only: &
IO_error IO_error
use mesh, only: & use mesh, only: &
geomSize, & geomSize, &
grid, & grid, &
grid3 grid3
implicit none implicit none
integer(pInt) :: i, j, k, l, ierr integer(pInt) :: i, j, k, l, ierr
complex(pReal), dimension(3,3) :: curl_fourier complex(pReal), dimension(3,3) :: curl_fourier
complex(pReal), dimension(3) :: rescaledGeom complex(pReal), dimension(3) :: rescaledGeom
write(6,'(/,a)') ' ... calculating curl ......................................................' write(6,'(/,a)') ' ... calculating curl ......................................................'
flush(6) flush(6)
rescaledGeom = cmplx(geomSize/scaledGeomSize,0.0_pReal) rescaledGeom = cmplx(geomSize/scaledGeomSize,0.0_pReal)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! calculating max curl criterion in Fourier space ! calculating max curl criterion in Fourier space
utilities_curlRMS = 0.0_pReal utilities_curlRMS = 0.0_pReal
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do k = 1_pInt, grid3; do j = 1_pInt, grid(2);
do i = 2_pInt, grid1Red - 1_pInt do i = 2_pInt, grid1Red - 1_pInt
do l = 1_pInt, 3_pInt do l = 1_pInt, 3_pInt
curl_fourier(l,1) = (+tensorField_fourier(l,3,i,j,k)*xi1st(2,i,j,k)*rescaledGeom(2) & curl_fourier(l,1) = (+tensorField_fourier(l,3,i,j,k)*xi1st(2,i,j,k)*rescaledGeom(2) &
-tensorField_fourier(l,2,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3)) -tensorField_fourier(l,2,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3))
curl_fourier(l,2) = (+tensorField_fourier(l,1,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3) & curl_fourier(l,2) = (+tensorField_fourier(l,1,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3) &
-tensorField_fourier(l,3,i,j,k)*xi1st(1,i,j,k)*rescaledGeom(1)) -tensorField_fourier(l,3,i,j,k)*xi1st(1,i,j,k)*rescaledGeom(1))
curl_fourier(l,3) = (+tensorField_fourier(l,2,i,j,k)*xi1st(1,i,j,k)*rescaledGeom(1) & curl_fourier(l,3) = (+tensorField_fourier(l,2,i,j,k)*xi1st(1,i,j,k)*rescaledGeom(1) &
-tensorField_fourier(l,1,i,j,k)*xi1st(2,i,j,k)*rescaledGeom(2)) -tensorField_fourier(l,1,i,j,k)*xi1st(2,i,j,k)*rescaledGeom(2))
enddo enddo
utilities_curlRMS = utilities_curlRMS & utilities_curlRMS = utilities_curlRMS &
+2.0_pReal*sum(real(curl_fourier)**2.0_pReal+aimag(curl_fourier)**2.0_pReal) ! Has somewhere a conj. complex counterpart. Therefore count it twice. +2.0_pReal*sum(real(curl_fourier)**2.0_pReal+aimag(curl_fourier)**2.0_pReal)! Has somewhere a conj. complex counterpart. Therefore count it twice.
enddo enddo
do l = 1_pInt, 3_pInt do l = 1_pInt, 3_pInt
curl_fourier = (+tensorField_fourier(l,3,1,j,k)*xi1st(2,1,j,k)*rescaledGeom(2) & curl_fourier = (+tensorField_fourier(l,3,1,j,k)*xi1st(2,1,j,k)*rescaledGeom(2) &
-tensorField_fourier(l,2,1,j,k)*xi1st(3,1,j,k)*rescaledGeom(3)) -tensorField_fourier(l,2,1,j,k)*xi1st(3,1,j,k)*rescaledGeom(3))
curl_fourier = (+tensorField_fourier(l,1,1,j,k)*xi1st(3,1,j,k)*rescaledGeom(3) & curl_fourier = (+tensorField_fourier(l,1,1,j,k)*xi1st(3,1,j,k)*rescaledGeom(3) &
-tensorField_fourier(l,3,1,j,k)*xi1st(1,1,j,k)*rescaledGeom(1)) -tensorField_fourier(l,3,1,j,k)*xi1st(1,1,j,k)*rescaledGeom(1))
curl_fourier = (+tensorField_fourier(l,2,1,j,k)*xi1st(1,1,j,k)*rescaledGeom(1) & curl_fourier = (+tensorField_fourier(l,2,1,j,k)*xi1st(1,1,j,k)*rescaledGeom(1) &
-tensorField_fourier(l,1,1,j,k)*xi1st(2,1,j,k)*rescaledGeom(2)) -tensorField_fourier(l,1,1,j,k)*xi1st(2,1,j,k)*rescaledGeom(2))
enddo enddo
utilities_curlRMS = utilities_curlRMS & utilities_curlRMS = utilities_curlRMS &
+ sum(real(curl_fourier)**2.0_pReal + aimag(curl_fourier)**2.0_pReal) ! this layer (DC) does not have a conjugate complex counterpart (if grid(1) /= 1) + sum(real(curl_fourier)**2.0_pReal + aimag(curl_fourier)**2.0_pReal) ! this layer (DC) does not have a conjugate complex counterpart (if grid(1) /= 1)
do l = 1_pInt, 3_pInt do l = 1_pInt, 3_pInt
curl_fourier = (+tensorField_fourier(l,3,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2) & curl_fourier = (+tensorField_fourier(l,3,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2) &
-tensorField_fourier(l,2,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3)) -tensorField_fourier(l,2,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3))
curl_fourier = (+tensorField_fourier(l,1,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3) & curl_fourier = (+tensorField_fourier(l,1,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3) &
-tensorField_fourier(l,3,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1)) -tensorField_fourier(l,3,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1))
curl_fourier = (+tensorField_fourier(l,2,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1) & curl_fourier = (+tensorField_fourier(l,2,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1) &
-tensorField_fourier(l,1,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2)) -tensorField_fourier(l,1,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2))
enddo enddo
utilities_curlRMS = utilities_curlRMS & utilities_curlRMS = utilities_curlRMS &
+ sum(real(curl_fourier)**2.0_pReal + aimag(curl_fourier)**2.0_pReal) ! this layer (Nyquist) does not have a conjugate complex counterpart (if grid(1) /= 1) + sum(real(curl_fourier)**2.0_pReal + aimag(curl_fourier)**2.0_pReal) ! this layer (Nyquist) does not have a conjugate complex counterpart (if grid(1) /= 1)
enddo; enddo enddo; enddo
call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='utilities_curlRMS') if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='utilities_curlRMS')
utilities_curlRMS = sqrt(utilities_curlRMS) * wgt utilities_curlRMS = sqrt(utilities_curlRMS) * wgt
if(grid(1) == 1_pInt) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1 if(grid(1) == 1_pInt) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
end function utilities_curlRMS end function utilities_curlRMS
@ -817,9 +800,6 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
write(6,trim(formatString),advance='no') ' S (load) ', transpose(s_reduced) write(6,trim(formatString),advance='no') ' S (load) ', transpose(s_reduced)
if(errmatinv) call IO_error(error_ID=400_pInt,ext_msg='utilities_maskedCompliance') if(errmatinv) call IO_error(error_ID=400_pInt,ext_msg='utilities_maskedCompliance')
endif endif
deallocate(c_reduced)
deallocate(s_reduced)
deallocate(sTimesC)
else else
temp99_real = 0.0_pReal temp99_real = 0.0_pReal
endif endif
@ -837,17 +817,17 @@ end function utilities_maskedCompliance
!> @brief calculate scalar gradient in fourier field !> @brief calculate scalar gradient in fourier field
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_fourierScalarGradient() subroutine utilities_fourierScalarGradient()
use mesh, only: & use mesh, only: &
grid3, & grid3, &
grid grid
implicit none implicit none
integer(pInt) :: i, j, k integer(pInt) :: i, j, k
vectorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal) vectorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
forall(k = 1_pInt:grid3, j = 1_pInt:grid(2), i = 1_pInt:grid1Red) & forall(k = 1_pInt:grid3, j = 1_pInt:grid(2), i = 1_pInt:grid1Red) &
vectorField_fourier(1:3,i,j,k) = scalarField_fourier(i,j,k)*xi1st(1:3,i,j,k) vectorField_fourier(1:3,i,j,k) = scalarField_fourier(i,j,k)*xi1st(1:3,i,j,k)
end subroutine utilities_fourierScalarGradient end subroutine utilities_fourierScalarGradient
@ -855,18 +835,18 @@ end subroutine utilities_fourierScalarGradient
!> @brief calculate vector divergence in fourier field !> @brief calculate vector divergence in fourier field
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_fourierVectorDivergence() subroutine utilities_fourierVectorDivergence()
use mesh, only: & use mesh, only: &
grid3, & grid3, &
grid grid
implicit none implicit none
integer(pInt) :: i, j, k integer(pInt) :: i, j, k
scalarField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal) scalarField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
forall(k = 1_pInt:grid3, j = 1_pInt:grid(2), i = 1_pInt:grid1Red) & forall(k = 1_pInt:grid3, j = 1_pInt:grid(2), i = 1_pInt:grid1Red) &
scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k) + & scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k) + &
sum(vectorField_fourier(1:3,i,j,k)*conjg(-xi1st(1:3,i,j,k))) sum(vectorField_fourier(1:3,i,j,k)*conjg(-xi1st(1:3,i,j,k)))
end subroutine utilities_fourierVectorDivergence end subroutine utilities_fourierVectorDivergence
@ -874,19 +854,20 @@ end subroutine utilities_fourierVectorDivergence
!> @brief calculate vector gradient in fourier field !> @brief calculate vector gradient in fourier field
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_fourierVectorGradient() subroutine utilities_fourierVectorGradient()
use mesh, only: & use mesh, only: &
grid3, & grid3, &
grid grid
implicit none
integer(pInt) :: i, j, k, m, n
tensorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid1Red
do m = 1_pInt, 3_pInt; do n = 1_pInt, 3_pInt
tensorField_fourier(m,n,i,j,k) = vectorField_fourier(m,i,j,k)*xi1st(n,i,j,k)
enddo; enddo
enddo; enddo; enddo
implicit none
integer(pInt) :: i, j, k, m, n
tensorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid1Red
do m = 1_pInt, 3_pInt; do n = 1_pInt, 3_pInt
tensorField_fourier(m,n,i,j,k) = vectorField_fourier(m,i,j,k)*xi1st(n,i,j,k)
enddo; enddo
enddo; enddo; enddo
end subroutine utilities_fourierVectorGradient end subroutine utilities_fourierVectorGradient
@ -894,21 +875,22 @@ end subroutine utilities_fourierVectorGradient
!> @brief calculate tensor divergence in fourier field !> @brief calculate tensor divergence in fourier field
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_fourierTensorDivergence() subroutine utilities_fourierTensorDivergence()
use mesh, only: & use mesh, only: &
grid3, & grid3, &
grid grid
implicit none
integer(pInt) :: i, j, k, m, n
vectorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid1Red
do m = 1_pInt, 3_pInt; do n = 1_pInt, 3_pInt
vectorField_fourier(m,i,j,k) = &
vectorField_fourier(m,i,j,k) + &
tensorField_fourier(m,n,i,j,k)*conjg(-xi1st(n,i,j,k))
enddo; enddo
enddo; enddo; enddo
implicit none
integer(pInt) :: i, j, k, m, n
vectorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid1Red
do m = 1_pInt, 3_pInt; do n = 1_pInt, 3_pInt
vectorField_fourier(m,i,j,k) = &
vectorField_fourier(m,i,j,k) + &
tensorField_fourier(m,n,i,j,k)*conjg(-xi1st(n,i,j,k))
enddo; enddo
enddo; enddo; enddo
end subroutine utilities_fourierTensorDivergence end subroutine utilities_fourierTensorDivergence
@ -917,99 +899,93 @@ end subroutine utilities_fourierTensorDivergence
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,& subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
F,timeinc,rotation_BC) F,timeinc,rotation_BC)
use IO, only: & use IO, only: &
IO_error IO_error
use debug, only: & use numerics, only: &
debug_reset, & worldrank
debug_info use debug, only: &
use math, only: & debug_reset, &
math_rotate_forward33, & debug_info
math_det33 use math, only: &
use mesh, only: & math_rotate_forward33, &
grid,& math_det33
grid3 use mesh, only: &
use homogenization, only: & grid,&
materialpoint_F, & grid3
materialpoint_P, & use homogenization, only: &
materialpoint_dPdF, & materialpoint_F, &
materialpoint_stressAndItsTangent materialpoint_P, &
materialpoint_dPdF, &
implicit none materialpoint_stressAndItsTangent
real(pReal),intent(out), dimension(3,3,3,3) :: C_volAvg, C_minmaxAvg !< average stiffness
real(pReal),intent(out), dimension(3,3) :: P_av !< average PK stress
real(pReal),intent(out), dimension(3,3,grid(1),grid(2),grid3) :: P !< PK stress
real(pReal), intent(in), dimension(3,3,grid(1),grid(2),grid3) :: F !< deformation gradient target !< previous deformation gradient
real(pReal), intent(in) :: timeinc !< loading time
real(pReal), intent(in), dimension(3,3) :: rotation_BC !< rotation of load frame
integer(pInt) :: & implicit none
j,k,ierr real(pReal),intent(out), dimension(3,3,3,3) :: C_volAvg, C_minmaxAvg !< average stiffness
real(pReal), dimension(3,3,3,3) :: max_dPdF, min_dPdF real(pReal),intent(out), dimension(3,3) :: P_av !< average PK stress
real(pReal) :: max_dPdF_norm, min_dPdF_norm, defgradDetMin, defgradDetMax, defgradDet real(pReal),intent(out), dimension(3,3,grid(1),grid(2),grid3) :: P !< PK stress
real(pReal), intent(in), dimension(3,3,grid(1),grid(2),grid3) :: F !< deformation gradient target
write(6,'(/,a)') ' ... evaluating constitutive response ......................................' real(pReal), intent(in) :: timeinc !< loading time
flush(6) real(pReal), intent(in), dimension(3,3) :: rotation_BC !< rotation of load frame
materialpoint_F = reshape(F,[3,3,1,product(grid(1:2))*grid3]) ! set materialpoint target F to estimated field
integer(pInt) :: &
i,ierr
real(pReal), dimension(3,3,3,3) :: dPdF_max, dPdF_min
real(pReal) :: dPdF_norm_max, dPdF_norm_min
real(pReal), dimension(2) :: valueAndRank !< pair of min/max norm of dPdF to synchronize min/max of dPdF
!-------------------------------------------------------------------------------------------------- write(6,'(/,a)') ' ... evaluating constitutive response ......................................'
! calculate bounds of det(F) and report flush(6)
if(debugGeneral) then
defgradDetMax = -huge(1.0_pReal) materialpoint_F = reshape(F,[3,3,1,product(grid(1:2))*grid3]) ! set materialpoint target F to estimated field
defgradDetMin = +huge(1.0_pReal)
do j = 1_pInt, product(grid(1:2))*grid3 call debug_reset() ! this has no effect on rank >0
defgradDet = math_det33(materialpoint_F(1:3,1:3,1,j)) call materialpoint_stressAndItsTangent(.true.,timeinc) ! calculate P field
defgradDetMax = max(defgradDetMax,defgradDet)
defgradDetMin = min(defgradDetMin,defgradDet) P = reshape(materialpoint_P, [3,3,grid(1),grid(2),grid3])
end do P_av = sum(sum(sum(P,dim=5),dim=4),dim=3) * wgt ! average of P
call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
write(6,'(a,1x,es11.4)') ' max determinant of deformation =', defgradDetMax if (debugRotation) &
write(6,'(a,1x,es11.4)') ' min determinant of deformation =', defgradDetMin write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress (lab) / MPa =',&
flush(6) transpose(P_av)*1.e-6_pReal
endif P_av = math_rotate_forward33(P_av,rotation_BC)
write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress / MPa =',&
call debug_reset() ! this has no effect on rank >0 transpose(P_av)*1.e-6_pReal
call materialpoint_stressAndItsTangent(.true.,timeinc) ! calculate P field flush(6)
P = reshape(materialpoint_P, [3,3,grid(1),grid(2),grid3]) dPdF_max = 0.0_pReal
P_av = sum(sum(sum(P,dim=5),dim=4),dim=3) * wgt ! average of P dPdF_norm_max = 0.0_pReal
call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr) dPdF_min = huge(1.0_pReal)
if (debugRotation) & dPdF_norm_min = huge(1.0_pReal)
write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress (lab) / MPa =',& do i = 1_pInt, product(grid(1:2))*grid3
transpose(P_av)*1.e-6_pReal if (dPdF_norm_max < sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)) then
P_av = math_rotate_forward33(P_av,rotation_BC) dPdF_max = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)
write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress / MPa =',& dPdF_norm_max = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)
transpose(P_av)*1.e-6_pReal endif
flush(6) if (dPdF_norm_min > sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)) then
dPdF_min = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)
max_dPdF = 0.0_pReal dPdF_norm_min = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)
max_dPdF_norm = 0.0_pReal endif
min_dPdF = huge(1.0_pReal) end do
min_dPdF_norm = huge(1.0_pReal)
do k = 1_pInt, product(grid(1:2))*grid3 valueAndRank = [dPdF_norm_max,real(worldrank,pReal)]
if (max_dPdF_norm < sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal)) then call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MAXLOC, PETSC_COMM_WORLD, ierr)
max_dPdF = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k) if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Allreduce max')
max_dPdF_norm = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal) call MPI_Bcast(dPdF_max,81,MPI_DOUBLE,int(valueAndRank(2)),PETSC_COMM_WORLD, ierr)
endif if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Bcast max')
if (min_dPdF_norm > sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal)) then
min_dPdF = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k) valueAndRank = [dPdF_norm_min,real(worldrank,pReal)]
min_dPdF_norm = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal) call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MINLOC, PETSC_COMM_WORLD, ierr)
endif if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Allreduce min')
end do call MPI_Bcast(dPdF_min,81,MPI_DOUBLE,int(valueAndRank(2)),PETSC_COMM_WORLD, ierr)
if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Bcast min')
call MPI_Allreduce(MPI_IN_PLACE,max_dPdF,81,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr)
if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Allreduce max') C_minmaxAvg = 0.5_pReal*(dPdF_max + dPdF_min)
call MPI_Allreduce(MPI_IN_PLACE,min_dPdF,81,MPI_DOUBLE,MPI_MIN,PETSC_COMM_WORLD,ierr)
if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Allreduce min') C_volAvg = sum(sum(materialpoint_dPdF,dim=6),dim=5)
call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
C_minmaxAvg = 0.5_pReal*(max_dPdF + min_dPdF) C_volAvg = C_volAvg * wgt
C_volAvg = sum(sum(materialpoint_dPdF,dim=6),dim=5) * wgt call debug_info() ! this has no effect on rank >0
call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
call debug_info() ! this has no effect on rank >0
end subroutine utilities_constitutiveResponse end subroutine utilities_constitutiveResponse
@ -1018,27 +994,28 @@ end subroutine utilities_constitutiveResponse
!> @brief calculates forward rate, either guessing or just add delta/timeinc !> @brief calculates forward rate, either guessing or just add delta/timeinc
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function utilities_calculateRate(heterogeneous,field0,field,dt,avRate) pure function utilities_calculateRate(heterogeneous,field0,field,dt,avRate)
use mesh, only: & use mesh, only: &
grid3, & grid3, &
grid grid
implicit none implicit none
real(pReal), intent(in), dimension(3,3) :: avRate !< homogeneous addon real(pReal), intent(in), dimension(3,3) :: &
real(pReal), intent(in) :: & avRate !< homogeneous addon
dt !< timeinc between field0 and field real(pReal), intent(in) :: &
logical, intent(in) :: & dt !< timeinc between field0 and field
heterogeneous !< calculate field of rates logical, intent(in) :: &
real(pReal), intent(in), dimension(3,3,grid(1),grid(2),grid3) :: & heterogeneous !< calculate field of rates
field0, & !< data of previous step real(pReal), intent(in), dimension(3,3,grid(1),grid(2),grid3) :: &
field !< data of current step field0, & !< data of previous step
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: & field !< data of current step
utilities_calculateRate real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: &
utilities_calculateRate
if (heterogeneous) then
utilities_calculateRate = (field-field0) / dt if (heterogeneous) then
else utilities_calculateRate = (field-field0) / dt
utilities_calculateRate = spread(spread(spread(avRate,3,grid(1)),4,grid(2)),5,grid3) else
endif utilities_calculateRate = spread(spread(spread(avRate,3,grid(1)),4,grid(2)),5,grid3)
endif
end function utilities_calculateRate end function utilities_calculateRate
@ -1048,31 +1025,31 @@ end function utilities_calculateRate
!> ensures that the average matches the aim !> ensures that the average matches the aim
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function utilities_forwardField(timeinc,field_lastInc,rate,aim) function utilities_forwardField(timeinc,field_lastInc,rate,aim)
use mesh, only: & use mesh, only: &
grid3, & grid3, &
grid grid
implicit none implicit none
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
timeinc !< timeinc of current step timeinc !< timeinc of current step
real(pReal), intent(in), dimension(3,3,grid(1),grid(2),grid3) :: & real(pReal), intent(in), dimension(3,3,grid(1),grid(2),grid3) :: &
field_lastInc, & !< initial field field_lastInc, & !< initial field
rate !< rate by which to forward rate !< rate by which to forward
real(pReal), intent(in), optional, dimension(3,3) :: & real(pReal), intent(in), optional, dimension(3,3) :: &
aim !< average field value aim aim !< average field value aim
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: & real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: &
utilities_forwardField utilities_forwardField
real(pReal), dimension(3,3) :: fieldDiff !< <a + adot*t> - aim real(pReal), dimension(3,3) :: fieldDiff !< <a + adot*t> - aim
PetscErrorCode :: ierr PetscErrorCode :: ierr
utilities_forwardField = field_lastInc + rate*timeinc utilities_forwardField = field_lastInc + rate*timeinc
if (present(aim)) then !< correct to match average if (present(aim)) then !< correct to match average
fieldDiff = sum(sum(sum(utilities_forwardField,dim=5),dim=4),dim=3)*wgt fieldDiff = sum(sum(sum(utilities_forwardField,dim=5),dim=4),dim=3)*wgt
call MPI_Allreduce(MPI_IN_PLACE,fieldDiff,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,fieldDiff,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
fieldDiff = fieldDiff - aim fieldDiff = fieldDiff - aim
utilities_forwardField = utilities_forwardField - & utilities_forwardField = utilities_forwardField - &
spread(spread(spread(fieldDiff,3,grid(1)),4,grid(2)),5,grid3) spread(spread(spread(fieldDiff,3,grid(1)),4,grid(2)),5,grid3)
endif endif
end function utilities_forwardField end function utilities_forwardField
@ -1083,51 +1060,50 @@ end function utilities_forwardField
! standard approach ! standard approach
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function utilities_getFreqDerivative(k_s) pure function utilities_getFreqDerivative(k_s)
use math, only: & use math, only: &
PI PI
use mesh, only: & use mesh, only: &
geomSize, & geomSize, &
grid grid
implicit none implicit none
integer(pInt), intent(in), dimension(3) :: k_s !< indices of frequency integer(pInt), intent(in), dimension(3) :: k_s !< indices of frequency
complex(pReal), dimension(3) :: utilities_getFreqDerivative complex(pReal), dimension(3) :: utilities_getFreqDerivative
select case (spectral_derivative_ID) select case (spectral_derivative_ID)
case (DERIVATIVE_CONTINUOUS_ID) case (DERIVATIVE_CONTINUOUS_ID)
utilities_getFreqDerivative = cmplx(0.0_pReal, 2.0_pReal*PI*real(k_s,pReal)/geomSize,pReal) utilities_getFreqDerivative = cmplx(0.0_pReal, 2.0_pReal*PI*real(k_s,pReal)/geomSize,pReal)
case (DERIVATIVE_CENTRAL_DIFF_ID) case (DERIVATIVE_CENTRAL_DIFF_ID)
utilities_getFreqDerivative = cmplx(0.0_pReal, sin(2.0_pReal*PI*real(k_s,pReal)/real(grid,pReal)), pReal)/ & utilities_getFreqDerivative = cmplx(0.0_pReal, sin(2.0_pReal*PI*real(k_s,pReal)/real(grid,pReal)), pReal)/ &
cmplx(2.0_pReal*geomSize/real(grid,pReal), 0.0_pReal, pReal) cmplx(2.0_pReal*geomSize/real(grid,pReal), 0.0_pReal, pReal)
case (DERIVATIVE_FWBW_DIFF_ID) case (DERIVATIVE_FWBW_DIFF_ID)
utilities_getFreqDerivative(1) = & utilities_getFreqDerivative(1) = &
cmplx(cos(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)) - 1.0_pReal, & cmplx(cos(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)) - 1.0_pReal, &
sin(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)), pReal)* & sin(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)), pReal)* &
cmplx(cos(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)) + 1.0_pReal, & cmplx(cos(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)) + 1.0_pReal, &
sin(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)), pReal)* & sin(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)), pReal)* &
cmplx(cos(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)) + 1.0_pReal, & cmplx(cos(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)) + 1.0_pReal, &
sin(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)), pReal)/ & sin(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)), pReal)/ &
cmplx(4.0_pReal*geomSize(1)/real(grid(1),pReal), 0.0_pReal, pReal) cmplx(4.0_pReal*geomSize(1)/real(grid(1),pReal), 0.0_pReal, pReal)
utilities_getFreqDerivative(2) = & utilities_getFreqDerivative(2) = &
cmplx(cos(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)) + 1.0_pReal, & cmplx(cos(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)) + 1.0_pReal, &
sin(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)), pReal)* & sin(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)), pReal)* &
cmplx(cos(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)) - 1.0_pReal, & cmplx(cos(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)) - 1.0_pReal, &
sin(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)), pReal)* & sin(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)), pReal)* &
cmplx(cos(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)) + 1.0_pReal, & cmplx(cos(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)) + 1.0_pReal, &
sin(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)), pReal)/ & sin(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)), pReal)/ &
cmplx(4.0_pReal*geomSize(2)/real(grid(2),pReal), 0.0_pReal, pReal) cmplx(4.0_pReal*geomSize(2)/real(grid(2),pReal), 0.0_pReal, pReal)
utilities_getFreqDerivative(3) = & utilities_getFreqDerivative(3) = &
cmplx(cos(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)) + 1.0_pReal, & cmplx(cos(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)) + 1.0_pReal, &
sin(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)), pReal)* & sin(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)), pReal)* &
cmplx(cos(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)) + 1.0_pReal, & cmplx(cos(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)) + 1.0_pReal, &
sin(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)), pReal)* & sin(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)), pReal)* &
cmplx(cos(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)) - 1.0_pReal, & cmplx(cos(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)) - 1.0_pReal, &
sin(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)), pReal)/ & sin(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)), pReal)/ &
cmplx(4.0_pReal*geomSize(3)/real(grid(3),pReal), 0.0_pReal, pReal) cmplx(4.0_pReal*geomSize(3)/real(grid(3),pReal), 0.0_pReal, pReal)
end select
end select
end function utilities_getFreqDerivative end function utilities_getFreqDerivative
@ -1138,59 +1114,60 @@ end function utilities_getFreqDerivative
! convolution ! convolution
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_updateIPcoords(F) subroutine utilities_updateIPcoords(F)
use prec, only: & use prec, only: &
cNeq cNeq
use IO, only: & use IO, only: &
IO_error IO_error
use math, only: & use math, only: &
math_mul33x3 math_mul33x3
use mesh, only: & use mesh, only: &
grid, & grid, &
grid3, & grid3, &
grid3Offset, & grid3Offset, &
geomSize, & geomSize, &
mesh_ipCoordinates mesh_ipCoordinates
implicit none implicit none
real(pReal), dimension(3,3,grid(1),grid(2),grid3), intent(in) :: F real(pReal), dimension(3,3,grid(1),grid(2),grid3), intent(in) :: F
integer(pInt) :: i, j, k, m, ierr integer(pInt) :: i, j, k, m, ierr
real(pReal), dimension(3) :: step, offset_coords real(pReal), dimension(3) :: step, offset_coords
real(pReal), dimension(3,3) :: Favg real(pReal), dimension(3,3) :: Favg
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! integration in Fourier space ! integration in Fourier space
tensorField_real = 0.0_pReal tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = F tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = F
call utilities_FFTtensorForward() call utilities_FFTtensorForward()
call utilities_fourierTensorDivergence() call utilities_fourierTensorDivergence()
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt, grid1Red do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt, grid1Red
if (any(cNeq(xi1st(1:3,i,j,k),cmplx(0.0_pReal,0.0_pReal)))) & if (any(cNeq(xi1st(1:3,i,j,k),cmplx(0.0_pReal,0.0_pReal)))) &
vectorField_fourier(1:3,i,j,k) = vectorField_fourier(1:3,i,j,k)/ & vectorField_fourier(1:3,i,j,k) = vectorField_fourier(1:3,i,j,k)/ &
sum(conjg(-xi1st(1:3,i,j,k))*xi1st(1:3,i,j,k)) sum(conjg(-xi1st(1:3,i,j,k))*xi1st(1:3,i,j,k))
enddo; enddo; enddo enddo; enddo; enddo
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real) call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real)
vectorField_real = vectorField_real * wgt
!--------------------------------------------------------------------------------------------------
! average F !--------------------------------------------------------------------------------------------------
if (grid3Offset == 0_pInt) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt ! average F
call MPI_Bcast(Favg,9,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr) if (grid3Offset == 0_pInt) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='update_IPcoords') call MPI_Bcast(Favg,9,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='update_IPcoords')
!--------------------------------------------------------------------------------------------------
! add average to fluctuation and put (0,0,0) on (0,0,0) !--------------------------------------------------------------------------------------------------
step = geomSize/real(grid, pReal) ! add average to fluctuation and put (0,0,0) on (0,0,0)
if (grid3Offset == 0_pInt) offset_coords = vectorField_real(1:3,1,1,1) step = geomSize/real(grid, pReal)
call MPI_Bcast(offset_coords,3,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr) if (grid3Offset == 0_pInt) offset_coords = vectorField_real(1:3,1,1,1)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='update_IPcoords') call MPI_Bcast(offset_coords,3,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr)
offset_coords = math_mul33x3(Favg,step/2.0_pReal) - offset_coords if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='update_IPcoords')
m = 1_pInt offset_coords = math_mul33x3(Favg,step/2.0_pReal) - offset_coords
do k = 1_pInt,grid3; do j = 1_pInt,grid(2); do i = 1_pInt,grid(1) m = 1_pInt
mesh_ipCoordinates(1:3,1,m) = vectorField_real(1:3,i,j,k) & do k = 1_pInt,grid3; do j = 1_pInt,grid(2); do i = 1_pInt,grid(1)
+ offset_coords & mesh_ipCoordinates(1:3,1,m) = vectorField_real(1:3,i,j,k) &
+ math_mul33x3(Favg,step*real([i,j,k+grid3Offset]-1_pInt,pReal)) + offset_coords &
m = m+1_pInt + math_mul33x3(Favg,step*real([i,j,k+grid3Offset]-1_pInt,pReal))
enddo; enddo; enddo m = m+1_pInt
enddo; enddo; enddo
end subroutine utilities_updateIPcoords end subroutine utilities_updateIPcoords