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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')

111
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
@ -584,7 +568,6 @@ 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
@ -593,8 +576,8 @@ subroutine utilities_fourierGreenConvolution(D_ref, mobility_ref, deltaT)
grid3 grid3
implicit none implicit none
real(pReal), dimension(3,3), intent(in) :: D_ref !< desired average value of the field after convolution real(pReal), dimension(3,3), intent(in) :: D_ref
real(pReal), intent(in) :: mobility_ref, deltaT !< desired average value of the field after convolution real(pReal), intent(in) :: mobility_ref, deltaT
complex(pReal) :: GreenOp_hat complex(pReal) :: GreenOp_hat
integer(pInt) :: i, j, k integer(pInt) :: i, j, k
@ -696,7 +679,7 @@ real(pReal) function utilities_curlRMS()
-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) &
@ -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
@ -887,6 +867,7 @@ subroutine utilities_fourierVectorGradient()
tensorField_fourier(m,n,i,j,k) = vectorField_fourier(m,i,j,k)*xi1st(n,i,j,k) tensorField_fourier(m,n,i,j,k) = vectorField_fourier(m,i,j,k)*xi1st(n,i,j,k)
enddo; enddo enddo; enddo
enddo; enddo; enddo enddo; enddo; enddo
end subroutine utilities_fourierVectorGradient end subroutine utilities_fourierVectorGradient
@ -909,6 +890,7 @@ subroutine utilities_fourierTensorDivergence()
tensorField_fourier(m,n,i,j,k)*conjg(-xi1st(n,i,j,k)) tensorField_fourier(m,n,i,j,k)*conjg(-xi1st(n,i,j,k))
enddo; enddo enddo; enddo
enddo; enddo; enddo enddo; enddo; enddo
end subroutine utilities_fourierTensorDivergence end subroutine utilities_fourierTensorDivergence
@ -919,6 +901,8 @@ 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 numerics, only: &
worldrank
use debug, only: & use debug, only: &
debug_reset, & debug_reset, &
debug_info debug_info
@ -938,38 +922,22 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
real(pReal),intent(out), dimension(3,3,3,3) :: C_volAvg, C_minmaxAvg !< average stiffness 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) :: P_av !< average PK stress
real(pReal),intent(out), dimension(3,3,grid(1),grid(2),grid3) :: P !< 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
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) :: timeinc !< loading time
real(pReal), intent(in), dimension(3,3) :: rotation_BC !< rotation of load frame real(pReal), intent(in), dimension(3,3) :: rotation_BC !< rotation of load frame
integer(pInt) :: & integer(pInt) :: &
j,k,ierr i,ierr
real(pReal), dimension(3,3,3,3) :: max_dPdF, min_dPdF real(pReal), dimension(3,3,3,3) :: dPdF_max, dPdF_min
real(pReal) :: max_dPdF_norm, min_dPdF_norm, defgradDetMin, defgradDetMax, defgradDet 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 ......................................' write(6,'(/,a)') ' ... evaluating constitutive response ......................................'
flush(6) flush(6)
materialpoint_F = reshape(F,[3,3,1,product(grid(1:2))*grid3]) ! set materialpoint target F to estimated field materialpoint_F = reshape(F,[3,3,1,product(grid(1:2))*grid3]) ! set materialpoint target F to estimated field
!--------------------------------------------------------------------------------------------------
! calculate bounds of det(F) and report
if(debugGeneral) then
defgradDetMax = -huge(1.0_pReal)
defgradDetMin = +huge(1.0_pReal)
do j = 1_pInt, product(grid(1:2))*grid3
defgradDet = math_det33(materialpoint_F(1:3,1:3,1,j))
defgradDetMax = max(defgradDetMax,defgradDet)
defgradDetMin = min(defgradDetMin,defgradDet)
end do
write(6,'(a,1x,es11.4)') ' max determinant of deformation =', defgradDetMax
write(6,'(a,1x,es11.4)') ' min determinant of deformation =', defgradDetMin
flush(6)
endif
call debug_reset() ! this has no effect on rank >0 call debug_reset() ! this has no effect on rank >0
call materialpoint_stressAndItsTangent(.true.,timeinc) ! calculate P field call materialpoint_stressAndItsTangent(.true.,timeinc) ! calculate P field
@ -984,30 +952,38 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
transpose(P_av)*1.e-6_pReal transpose(P_av)*1.e-6_pReal
flush(6) flush(6)
max_dPdF = 0.0_pReal dPdF_max = 0.0_pReal
max_dPdF_norm = 0.0_pReal dPdF_norm_max = 0.0_pReal
min_dPdF = huge(1.0_pReal) dPdF_min = huge(1.0_pReal)
min_dPdF_norm = huge(1.0_pReal) dPdF_norm_min = huge(1.0_pReal)
do k = 1_pInt, product(grid(1:2))*grid3 do i = 1_pInt, product(grid(1:2))*grid3
if (max_dPdF_norm < sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal)) then if (dPdF_norm_max < sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)) then
max_dPdF = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k) dPdF_max = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)
max_dPdF_norm = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal) dPdF_norm_max = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)
endif endif
if (min_dPdF_norm > sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal)) then if (dPdF_norm_min > sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)) then
min_dPdF = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k) dPdF_min = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)
min_dPdF_norm = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal) dPdF_norm_min = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)
endif endif
end do end do
call MPI_Allreduce(MPI_IN_PLACE,max_dPdF,81,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr) valueAndRank = [dPdF_norm_max,real(worldrank,pReal)]
call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MAXLOC, PETSC_COMM_WORLD, ierr)
if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Allreduce max') if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Allreduce max')
call MPI_Allreduce(MPI_IN_PLACE,min_dPdF,81,MPI_DOUBLE,MPI_MIN,PETSC_COMM_WORLD,ierr) call MPI_Bcast(dPdF_max,81,MPI_DOUBLE,int(valueAndRank(2)),PETSC_COMM_WORLD, ierr)
if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Bcast max')
valueAndRank = [dPdF_norm_min,real(worldrank,pReal)]
call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MINLOC, PETSC_COMM_WORLD, ierr)
if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Allreduce min') if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Allreduce min')
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')
C_minmaxAvg = 0.5_pReal*(max_dPdF + min_dPdF) C_minmaxAvg = 0.5_pReal*(dPdF_max + dPdF_min)
C_volAvg = sum(sum(materialpoint_dPdF,dim=6),dim=5) * wgt 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) call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
C_volAvg = C_volAvg * wgt
call debug_info() ! this has no effect on rank >0 call debug_info() ! this has no effect on rank >0
@ -1023,7 +999,8 @@ pure function utilities_calculateRate(heterogeneous,field0,field,dt,avRate)
grid grid
implicit none implicit none
real(pReal), intent(in), dimension(3,3) :: avRate !< homogeneous addon real(pReal), intent(in), dimension(3,3) :: &
avRate !< homogeneous addon
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
dt !< timeinc between field0 and field dt !< timeinc between field0 and field
logical, intent(in) :: & logical, intent(in) :: &
@ -1126,7 +1103,6 @@ pure function utilities_getFreqDerivative(k_s)
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
@ -1157,8 +1133,8 @@ subroutine utilities_updateIPcoords(F)
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()
@ -1170,15 +1146,16 @@ subroutine utilities_updateIPcoords(F)
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 ! average F
if (grid3Offset == 0_pInt) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt if (grid3Offset == 0_pInt) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt
call MPI_Bcast(Favg,9,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr) 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') 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) ! add average to fluctuation and put (0,0,0) on (0,0,0)
step = geomSize/real(grid, pReal) step = geomSize/real(grid, pReal)
if (grid3Offset == 0_pInt) offset_coords = vectorField_real(1:3,1,1,1) if (grid3Offset == 0_pInt) offset_coords = vectorField_real(1:3,1,1,1)
call MPI_Bcast(offset_coords,3,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr) call MPI_Bcast(offset_coords,3,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr)