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Merge remote-tracking branch 'remotes/origin/MiscImprovements' into development

This commit is contained in:
Franz Roters 2020-02-27 10:16:16 +01:00
parent 1c1445b50d 302e78aff8
commit 303ab40793
15 changed files with 686 additions and 760 deletions
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11
.gitlab-ci.yml
View File

@ -104,7 +104,7 @@ checkout:
- release
###################################################################################################
Pytest:
Pytest_python:
stage: python
script:
- cd $DAMASKROOT/python
@ -385,6 +385,15 @@ Phenopowerlaw_singleSlip:
- master
- release
Pytest_grid:
stage: grid
script:
- cd pytest
- pytest
except:
- master
- release
###################################################################################################
Marc_compileIfort:
stage: compileMarc

2
PRIVATE

@ -1 +1 @@
Subproject commit 6db5f4666fc651b4de3b44ceaed3f2b848170ac9
Subproject commit 9573ce7bd2c1a7188c1aac5b83aa76d480c2bdb0

49
examples/ConfigFiles/Phase_Phenopowerlaw_multiField.config
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@ -1,49 +0,0 @@
[Aluminum]
elasticity hooke
plasticity phenopowerlaw
(output) resistance_slip
(output) shearrate_slip
(output) resolvedstress_slip
(output) accumulated_shear_slip
(output) resistance_twin
(output) shearrate_twin
(output) resolvedstress_twin
(output) accumulated_shear_twin
lattice_structure fcc
Nslip 12 # per family
Ntwin 0 # per family
c11 106.75e9
c12 60.41e9
c44 28.34e9
gdot0_slip 0.001
n_slip 20
tau0_slip 31e6 # per family
tausat_slip 63e6 # per family
a_slip 2.25
gdot0_twin 0.001
n_twin 20
tau0_twin 31e6 # per family
h0_slipslip 75e6
interaction_slipslip 1 1 1.4 1.4 1.4 1.4
atol_resistance 1
(stiffness_degradation) damage
(stiffness_degradation) porosity
{./Phase_Damage.config}
{./Phase_Thermal.config}
{./Phase_Vacancy.config}
{./Phase_Porosity.config}
{./Phase_Hydrogen.config}
{./Source_Damage_IsoBrittle.config}
{./Source_Thermal_Dissipation.config}
{./Source_Vacancy_PhenoPlasticity.config}
{./Source_Vacancy_Irradiation.config}
{./Kinematics_Thermal_Expansion.config}
{./Kinematics_Vacancy_Strain.config}
{./Kinematics_Hydrogen_Strain.config}

2
processing/post/permuteData.py
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@ -83,7 +83,7 @@ for name in filenames:
# ------------------------------------------ assemble header ---------------------------------------
randomSeed = int(os.urandom(4).encode('hex'), 16) if options.randomSeed is None else options.randomSeed # random seed per file
randomSeed = int(os.urandom(4).hex(), 16) if options.randomSeed is None else options.randomSeed # random seed per file
np.random.seed(randomSeed)
table.info_append([scriptID + '\t' + ' '.join(sys.argv[1:]),

7
processing/pre/seeds_fromDistribution.py
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@ -1,11 +1,9 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import threading,time,os,sys,random
import numpy as np
from optparse import OptionParser
from io import StringIO
import binascii
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
@ -16,9 +14,10 @@ currentSeedsName = None
#---------------------------------------------------------------------------------------------------
class myThread (threading.Thread):
"""perturbes seed in seed file, performes Voronoi tessellation, evaluates, and updates best match"""
"""Perturb seed in seed file, performes Voronoi tessellation, evaluates, and updates best match."""
def __init__(self, threadID):
"""Threading class with thread ID."""
threading.Thread.__init__(self)
self.threadID = threadID
@ -215,7 +214,7 @@ options = parser.parse_args()[0]
damask.util.report(scriptName,options.seedFile)
if options.randomSeed is None:
options.randomSeed = int(binascii.hexlify(os.urandom(4)),16)
options.randomSeed = int(os.urandom(4).hex(),16)
damask.util.croak(options.randomSeed)
delta = (options.scale/options.grid[0],options.scale/options.grid[1],options.scale/options.grid[2])
baseFile=os.path.splitext(os.path.basename(options.seedFile))[0]

2
src/IO.f90
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@ -400,6 +400,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
msg = 'number of values does not match'
case (147)
msg = 'not supported anymore'
case (148)
msg = 'Nconstituents mismatch between homogenization and microstructure'
!--------------------------------------------------------------------------------------------------
! material error messages and related messages in mesh

2
src/crystallite.f90
View File

@ -729,7 +729,7 @@ subroutine crystallite_results
real(pReal), allocatable, dimension(:,:,:) :: select_tensors
integer :: e,i,c,j
allocate(select_tensors(3,3,count(material_phaseAt==instance)*homogenization_maxNgrains*discretization_nIP))
allocate(select_tensors(3,3,count(material_phaseAt==instance)*discretization_nIP))
j=0
do e = 1, size(material_phaseAt,2)

4
src/grid/grid_mech_FEM.f90
View File

@ -475,7 +475,7 @@ subroutine formResidual(da_local,x_local, &
write(6,'(1x,a,3(a,i0))') trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter+1, '≤', itmax
if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotTensor2(F_aim,active=.true.))
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
@ -491,7 +491,7 @@ subroutine formResidual(da_local,x_local, &
x_elem(ctr,1:3) = x_scal(0:2,i+ii,j+jj,k+kk)
enddo; enddo; enddo
ii = i-xstart+1; jj = j-ystart+1; kk = k-zstart+1
F(1:3,1:3,ii,jj,kk) = params%rotation_BC%rotTensor2(F_aim,active=.true.) + transpose(matmul(BMat,x_elem))
F(1:3,1:3,ii,jj,kk) = params%rotation_BC%rotate(F_aim,active=.true.) + transpose(matmul(BMat,x_elem))
enddo; enddo; enddo
call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)

8
src/grid/grid_mech_spectral_basic.f90
View File

@ -297,7 +297,7 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
Fdot = utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, &
rotation_BC%rotTensor2(F_aimDot,active=.true.))
rotation_BC%rotate(F_aimDot,active=.true.))
F_lastInc = reshape(F,[3,3,grid(1),grid(2),grid3])
materialpoint_F0 = reshape(F, [3,3,1,product(grid(1:2))*grid3])
@ -307,7 +307,7 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc
F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average
rotation_BC%rotTensor2(F_aim,active=.true.)),[9,grid(1),grid(2),grid3])
rotation_BC%rotate(F_aim,active=.true.)),[9,grid(1),grid(2),grid3])
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
end subroutine grid_mech_spectral_basic_forward
@ -441,7 +441,7 @@ subroutine formResidual(in, F, &
write(6,'(1x,a,3(a,i0))') trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter, '≤', itmax
if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotTensor2(F_aim,active=.true.))
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
@ -466,7 +466,7 @@ subroutine formResidual(in, F, &
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residuum ! store fPK field for subsequent FFT forward transform
call utilities_FFTtensorForward ! FFT forward of global "tensorField_real"
err_div = Utilities_divergenceRMS() ! divRMS of tensorField_fourier for later use
call utilities_fourierGammaConvolution(params%rotation_BC%rotTensor2(deltaF_aim,active=.true.)) ! convolution of Gamma and tensorField_fourier
call utilities_fourierGammaConvolution(params%rotation_BC%rotate(deltaF_aim,active=.true.)) ! convolution of Gamma and tensorField_fourier
call utilities_FFTtensorBackward ! FFT backward of global tensorField_fourier
!--------------------------------------------------------------------------------------------------

12
src/grid/grid_mech_spectral_polarisation.f90
View File

@ -321,10 +321,10 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
Fdot = utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, &
rotation_BC%rotTensor2(F_aimDot,active=.true.))
rotation_BC%rotate(F_aimDot,active=.true.))
F_tauDot = utilities_calculateRate(guess, &
F_tau_lastInc,reshape(F_tau,[3,3,grid(1),grid(2),grid3]), timeinc_old, &
rotation_BC%rotTensor2(F_aimDot,active=.true.))
rotation_BC%rotate(F_aimDot,active=.true.))
F_lastInc = reshape(F, [3,3,grid(1),grid(2),grid3])
F_tau_lastInc = reshape(F_tau,[3,3,grid(1),grid(2),grid3])
@ -335,7 +335,7 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc
F = reshape(utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average
rotation_BC%rotTensor2(F_aim,active=.true.)),&
rotation_BC%rotate(F_aim,active=.true.)),&
[9,grid(1),grid(2),grid3])
if (guess) then
F_tau = reshape(Utilities_forwardField(timeinc,F_tau_lastInc,F_taudot), &
@ -510,7 +510,7 @@ subroutine formResidual(in, FandF_tau, &
write(6,'(1x,a,3(a,i0))') trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter, '≤', itmax
if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotTensor2(F_aim,active=.true.))
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
@ -529,7 +529,7 @@ subroutine formResidual(in, FandF_tau, &
!--------------------------------------------------------------------------------------------------
! doing convolution in Fourier space
call utilities_FFTtensorForward
call utilities_fourierGammaConvolution(params%rotation_BC%rotTensor2(polarBeta*F_aim,active=.true.))
call utilities_fourierGammaConvolution(params%rotation_BC%rotate(polarBeta*F_aim,active=.true.))
call utilities_FFTtensorBackward
!--------------------------------------------------------------------------------------------------
@ -547,7 +547,7 @@ subroutine formResidual(in, FandF_tau, &
! stress BC handling
F_aim = F_aim - math_mul3333xx33(S, ((P_av - params%stress_BC))) ! S = 0.0 for no bc
err_BC = maxval(abs((1.0_pReal-params%stress_mask) * math_mul3333xx33(C_scale,F_aim &
-params%rotation_BC%rotTensor2(F_av)) + &
-params%rotation_BC%rotate(F_av)) + &
params%stress_mask * (P_av-params%stress_BC))) ! mask = 0.0 for no bc
! calculate divergence
tensorField_real = 0.0_pReal

52
src/grid/spectral_utilities.f90
View File

@ -688,9 +688,10 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
type(rotation), intent(in) :: rot_BC !< rotation of load frame
logical, intent(in), dimension(3,3) :: mask_stress !< mask of stress BC
integer :: j, k, m, n
integer :: i, j
logical, dimension(9) :: mask_stressVector
real(pReal), dimension(9,9) :: temp99_Real
logical, dimension(9,9) :: mask
real(pReal), dimension(9,9) :: temp99_real
integer :: size_reduced = 0
real(pReal), dimension(:,:), allocatable :: &
s_reduced, & !< reduced compliance matrix (depending on number of stress BC)
@ -702,10 +703,7 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
mask_stressVector = reshape(transpose(mask_stress), [9])
size_reduced = count(mask_stressVector)
if(size_reduced > 0) then
allocate (c_reduced(size_reduced,size_reduced), source =0.0_pReal)
allocate (s_reduced(size_reduced,size_reduced), source =0.0_pReal)
allocate (sTimesC(size_reduced,size_reduced), source =0.0_pReal)
temp99_Real = math_3333to99(rot_BC%rotTensor4(C))
temp99_real = math_3333to99(rot_BC%rotate(C))
if(debugGeneral) then
write(6,'(/,a)') ' ... updating masked compliance ............................................'
@ -713,42 +711,21 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
transpose(temp99_Real)*1.0e-9_pReal
flush(6)
endif
k = 0 ! calculate reduced stiffness
do n = 1,9
if(mask_stressVector(n)) then
k = k + 1
j = 0
do m = 1,9
if(mask_stressVector(m)) then
j = j + 1
c_reduced(k,j) = temp99_Real(n,m)
endif; enddo; endif; enddo
do i = 1,9; do j = 1,9
mask(i,j) = mask_stressVector(i) .and. mask_stressVector(j)
enddo; enddo
c_reduced = reshape(pack(temp99_Real,mask),[size_reduced,size_reduced])
allocate(s_reduced,mold = c_reduced)
call math_invert(s_reduced, errmatinv, c_reduced) ! invert reduced stiffness
if (any(IEEE_is_NaN(s_reduced))) errmatinv = .true.
if (errmatinv) call IO_error(error_ID=400,ext_msg='utilities_maskedCompliance')
temp99_Real = 0.0_pReal ! fill up compliance with zeros
k = 0
do n = 1,9
if(mask_stressVector(n)) then
k = k + 1
j = 0
do m = 1,9
if(mask_stressVector(m)) then
j = j + 1
temp99_Real(n,m) = s_reduced(k,j)
endif; enddo; endif; enddo
!--------------------------------------------------------------------------------------------------
! check if inversion was successful
sTimesC = matmul(c_reduced,s_reduced)
do m=1, size_reduced
do n=1, size_reduced
errmatinv = errmatinv &
.or. (m==n .and. abs(sTimesC(m,n)-1.0_pReal) > 1.0e-12_pReal) & ! diagonal elements of S*C should be 1
.or. (m/=n .and. abs(sTimesC(m,n)) > 1.0e-12_pReal) ! off-diagonal elements of S*C should be 0
enddo
enddo
errmatinv = errmatinv .or. any(dNeq(sTimesC,math_identity2nd(size_reduced),1.0e-12_pReal))
if (debugGeneral .or. errmatinv) then
write(formatString, '(i2)') size_reduced
formatString = '(/,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))'
@ -757,15 +734,18 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
write(6,trim(formatString),advance='no') ' S (load) ', transpose(s_reduced)
if(errmatinv) call IO_error(error_ID=400,ext_msg='utilities_maskedCompliance')
endif
temp99_real = reshape(unpack(reshape(s_reduced,[size_reduced**2]),reshape(mask,[81]),0.0_pReal),[9,9])
else
temp99_real = 0.0_pReal
endif
utilities_maskedCompliance = math_99to3333(temp99_Real)
if(debugGeneral) then
write(6,'(/,a,/,9(9(2x,f10.5,1x)/),/)',advance='no') &
' Masked Compliance (load) * GPa =', transpose(temp99_Real)*1.0e9_pReal
flush(6)
endif
utilities_maskedCompliance = math_99to3333(temp99_Real)
end function utilities_maskedCompliance
@ -862,7 +842,7 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress (lab) / MPa =',&
transpose(P_av)*1.e-6_pReal
if(present(rotation_BC)) &
P_av = rotation_BC%rotTensor2(P_av)
P_av = rotation_BC%rotate(P_av)
write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress / MPa =',&
transpose(P_av)*1.e-6_pReal
flush(6)

4
src/homogenization.f90
View File

@ -146,9 +146,7 @@ subroutine homogenization_init
!--------------------------------------------------------------------------------------------------
! allocate and initialize global variables
allocate(materialpoint_dPdF(3,3,3,3,discretization_nIP,discretization_nElem), source=0.0_pReal)
allocate(materialpoint_F0(3,3,discretization_nIP,discretization_nElem), source=0.0_pReal)
materialpoint_F0 = spread(spread(math_I3,3,discretization_nIP),4,discretization_nElem) ! initialize to identity
allocate(materialpoint_F(3,3,discretization_nIP,discretization_nElem), source=0.0_pReal)
materialpoint_F = materialpoint_F0 ! initialize to identity
allocate(materialpoint_subF0(3,3,discretization_nIP,discretization_nElem), source=0.0_pReal)
allocate(materialpoint_subF(3,3,discretization_nIP,discretization_nElem), source=0.0_pReal)
@ -336,9 +334,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
write(6,*) 'Integration point ', i,' at element ', e, ' terminally ill'
!$OMP END CRITICAL (write2out)
endif
!$OMP CRITICAL (setTerminallyIll)
terminallyIll = .true. ! ...and kills all others
!$OMP END CRITICAL (setTerminallyIll)
else ! cutback makes sense
materialpoint_subStep(i,e) = subStepSizeHomog * materialpoint_subStep(i,e) ! crystallite had severe trouble, so do a significant cutback

110
src/lattice.f90
View File

@ -524,7 +524,7 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine lattice_init
integer :: Nphases, p
integer :: Nphases, p,i
character(len=pStringLen) :: &
tag = ''
real(pReal) :: CoverA
@ -550,27 +550,11 @@ subroutine lattice_init
allocate(lattice_mu(Nphases), source=0.0_pReal)
allocate(lattice_nu(Nphases), source=0.0_pReal)
allocate(lattice_Scleavage(3,3,3,lattice_maxNcleavage,Nphases),source=0.0_pReal)
allocate(lattice_NcleavageSystem(lattice_maxNcleavageFamily,Nphases),source=0)
do p = 1, size(config_phase)
tag = config_phase(p)%getString('lattice_structure')
select case(trim(tag(1:3)))
case('iso')
lattice_structure(p) = LATTICE_iso_ID
case('fcc')
lattice_structure(p) = LATTICE_fcc_ID
case('bcc')
lattice_structure(p) = LATTICE_bcc_ID
case('hex')
lattice_structure(p) = LATTICE_hex_ID
case('bct')
lattice_structure(p) = LATTICE_bct_ID
case('ort')
lattice_structure(p) = LATTICE_ort_ID
end select
do p = 1, size(config_phase)
lattice_C66(1,1,p) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal)
lattice_C66(1,2,p) = config_phase(p)%getFloat('c12',defaultVal=0.0_pReal)
@ -582,9 +566,44 @@ subroutine lattice_init
lattice_C66(5,5,p) = config_phase(p)%getFloat('c55',defaultVal=0.0_pReal)
lattice_C66(6,6,p) = config_phase(p)%getFloat('c66',defaultVal=0.0_pReal)
CoverA = config_phase(p)%getFloat('c/a',defaultVal=0.0_pReal)
tag = config_phase(p)%getString('lattice_structure')
select case(tag(1:3))
case('iso')
lattice_structure(p) = LATTICE_iso_ID
case('fcc')
lattice_structure(p) = LATTICE_fcc_ID
case('bcc')
lattice_structure(p) = LATTICE_bcc_ID
case('hex')
if(CoverA < 1.0_pReal .or. CoverA > 2.0_pReal) call IO_error(131,el=p)
lattice_structure(p) = LATTICE_hex_ID
case('bct')
if(CoverA > 2.0_pReal) call IO_error(131,el=p)
lattice_structure(p) = LATTICE_bct_ID
case('ort')
lattice_structure(p) = LATTICE_ort_ID
case default
call IO_error(130,ext_msg='lattice_init')
end select
lattice_C66(1:6,1:6,p) = lattice_symmetrizeC66(lattice_structure(p),lattice_C66(1:6,1:6,p))
lattice_mu(p) = 0.2_pReal *(lattice_C66(1,1,p) -lattice_C66(1,2,p) +3.0_pReal*lattice_C66(4,4,p)) ! (C11iso-C12iso)/2 with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5
lattice_nu(p) = ( lattice_C66(1,1,p) +4.0_pReal*lattice_C66(1,2,p) -2.0_pReal*lattice_C66(4,4,p)) &
/ (4.0_pReal*lattice_C66(1,1,p) +6.0_pReal*lattice_C66(1,2,p) +2.0_pReal*lattice_C66(4,4,p))! C12iso/(C11iso+C12iso) with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5
lattice_C3333(1:3,1:3,1:3,1:3,p) = math_Voigt66to3333(lattice_C66(1:6,1:6,p)) ! Literature data is Voigt
lattice_C66(1:6,1:6,p) = math_sym3333to66(lattice_C3333(1:3,1:3,1:3,1:3,p)) ! DAMASK uses Mandel-weighting
do i = 1, 6
if (abs(lattice_C66(i,i,p))<tol_math_check) &
call IO_error(135,el=i,ip=p,ext_msg='matrix diagonal "el"ement of phase "ip"')
enddo
! should not be part of lattice
lattice_thermalConductivity33(1,1,p) = config_phase(p)%getFloat('thermal_conductivity11',defaultVal=0.0_pReal)
lattice_thermalConductivity33(2,2,p) = config_phase(p)%getFloat('thermal_conductivity22',defaultVal=0.0_pReal)
lattice_thermalConductivity33(3,3,p) = config_phase(p)%getFloat('thermal_conductivity33',defaultVal=0.0_pReal)
@ -604,10 +623,6 @@ subroutine lattice_init
lattice_DamageDiffusion33(3,3,p) = config_phase(p)%getFloat( 'damage_diffusion33',defaultVal=0.0_pReal)
lattice_DamageMobility(p) = config_phase(p)%getFloat( 'damage_mobility',defaultVal=0.0_pReal)
if ((CoverA < 1.0_pReal .or. CoverA > 2.0_pReal) &
.and. lattice_structure(p) == LATTICE_hex_ID) call IO_error(131,el=p) ! checking physical significance of c/a
if ((CoverA > 2.0_pReal) &
.and. lattice_structure(p) == LATTICE_bct_ID) call IO_error(131,el=p) ! checking physical significance of c/a
call lattice_initializeStructure(p, CoverA)
enddo
@ -624,27 +639,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA)
CoverA
integer :: &
i, &
myNcleavage
lattice_C66(1:6,1:6,myPhase) = lattice_symmetrizeC66(lattice_structure(myPhase),&
lattice_C66(1:6,1:6,myPhase))
lattice_mu(myPhase) = 0.2_pReal *( lattice_C66(1,1,myPhase) &
- lattice_C66(1,2,myPhase) &
+ 3.0_pReal*lattice_C66(4,4,myPhase)) ! (C11iso-C12iso)/2 with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5
lattice_nu(myPhase) = ( lattice_C66(1,1,myPhase) &
+ 4.0_pReal*lattice_C66(1,2,myPhase) &
- 2.0_pReal*lattice_C66(4,4,myPhase)) &
/( 4.0_pReal*lattice_C66(1,1,myPhase) &
+ 6.0_pReal*lattice_C66(1,2,myPhase) &
+ 2.0_pReal*lattice_C66(4,4,myPhase))! C12iso/(C11iso+C12iso) with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5
lattice_C3333(1:3,1:3,1:3,1:3,myPhase) = math_Voigt66to3333(lattice_C66(1:6,1:6,myPhase)) ! Literature data is Voigt
lattice_C66(1:6,1:6,myPhase) = math_sym3333to66(lattice_C3333(1:3,1:3,1:3,1:3,myPhase)) ! DAMASK uses Mandel-weighting
do i = 1, 6
if (abs(lattice_C66(i,i,myPhase))<tol_math_check) &
call IO_error(135,el=i,ip=myPhase,ext_msg='matrix diagonal "el"ement of phase "ip"')
enddo
i
do i = 1,3
lattice_thermalExpansion33 (1:3,1:3,i,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
@ -655,51 +650,34 @@ subroutine lattice_initializeStructure(myPhase,CoverA)
lattice_thermalConductivity33 (1:3,1:3,myPhase))
lattice_DamageDiffusion33 (1:3,1:3,myPhase) = lattice_symmetrize33(lattice_structure(myPhase),&
lattice_DamageDiffusion33 (1:3,1:3,myPhase))
myNcleavage = 0
select case(lattice_structure(myPhase))
case (LATTICE_fcc_ID)
myNcleavage = lattice_fcc_Ncleavage
lattice_NcleavageSystem(1:2,myPhase) = lattice_fcc_NcleavageSystem
lattice_Scleavage(1:3,1:3,1:3,1:myNcleavage,myPhase) = &
lattice_Scleavage(1:3,1:3,1:3,1:lattice_fcc_Ncleavage,myPhase) = &
lattice_SchmidMatrix_cleavage(lattice_fcc_ncleavageSystem,'fcc',covera)
case (LATTICE_bcc_ID)
myNcleavage = lattice_bcc_Ncleavage
lattice_NcleavageSystem(1:2,myPhase) = lattice_bcc_NcleavageSystem
lattice_Scleavage(1:3,1:3,1:3,1:myNcleavage,myPhase) = &
lattice_Scleavage(1:3,1:3,1:3,1:lattice_bcc_Ncleavage,myPhase) = &
lattice_SchmidMatrix_cleavage(lattice_bcc_ncleavagesystem,'bcc',covera)
case (LATTICE_hex_ID)
myNcleavage = lattice_hex_Ncleavage
lattice_NcleavageSystem(1:1,myPhase) = lattice_hex_NcleavageSystem
lattice_Scleavage(1:3,1:3,1:3,1:myNcleavage,myPhase) = &
lattice_Scleavage(1:3,1:3,1:3,1:lattice_hex_Ncleavage,myPhase) = &
lattice_SchmidMatrix_cleavage(lattice_hex_ncleavagesystem,'hex',covera)
case (LATTICE_bct_ID)
case (LATTICE_ort_ID)
myNcleavage = lattice_ort_Ncleavage
lattice_NcleavageSystem(1:3,myPhase) = lattice_ort_NcleavageSystem
lattice_Scleavage(1:3,1:3,1:3,1:myNcleavage,myPhase) = &
lattice_Scleavage(1:3,1:3,1:3,1:lattice_ort_Ncleavage,myPhase) = &
lattice_SchmidMatrix_cleavage(lattice_ort_NcleavageSystem,'ort',covera)
case (LATTICE_iso_ID)
myNcleavage = lattice_iso_Ncleavage
lattice_NcleavageSystem(1:1,myPhase) = lattice_iso_NcleavageSystem
lattice_Scleavage(1:3,1:3,1:3,1:myNcleavage,myPhase) = &
lattice_Scleavage(1:3,1:3,1:3,1:lattice_iso_Ncleavage,myPhase) = &
lattice_SchmidMatrix_cleavage(lattice_iso_NcleavageSystem,'iso',covera)
!--------------------------------------------------------------------------------------------------
! something went wrong
case default
call IO_error(130,ext_msg='lattice_initializeStructure')
end select
end subroutine lattice_initializeStructure

21
src/material.f90
View File

@ -268,6 +268,7 @@ subroutine material_init
if(microstructure_Nconstituents(m) < 1) &
call IO_error(151,m)
enddo
if(homogenization_maxNgrains > size(microstructure_phase,1)) call IO_error(148)
debugOut: if (iand(myDebug,debug_levelExtensive) /= 0) then
write(6,'(/,a,/)') ' MATERIAL configuration'
@ -290,6 +291,7 @@ subroutine material_init
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! new mappings
allocate(material_phaseAt(homogenization_maxNgrains,discretization_nElem), source=0)
allocate(material_texture(homogenization_maxNgrains,discretization_nIP,discretization_nElem),source=0) !this is only needed by plasticity nonlocal
allocate(material_orientation0(homogenization_maxNgrains,discretization_nIP,discretization_nElem))
@ -298,15 +300,24 @@ subroutine material_init
do i = 1, discretization_nIP
myMicro = discretization_microstructureAt(e)
do c = 1, homogenization_Ngrains(discretization_homogenizationAt(e))
if(microstructure_phase(c,myMicro) > 0) then
material_phaseAt(c,e) = microstructure_phase(c,myMicro)
else
call IO_error(150,ext_msg='phase')
endif
if(microstructure_texture(c,myMicro) > 0) then
material_texture(c,i,e) = microstructure_texture(c,myMicro)
material_orientation0(c,i,e) = texture_orientation(material_texture(c,i,e))
else
call IO_error(150,ext_msg='texture')
endif
enddo
enddo
enddo
deallocate(microstructure_phase)
deallocate(microstructure_texture)
deallocate(texture_orientation)
allocate(material_homogenizationAt,source=discretization_homogenizationAt)
@ -464,7 +475,7 @@ subroutine material_parseMicrostructure
real(pReal), dimension(:,:), allocatable :: &
microstructure_fraction !< vol fraction of each constituent in microstructure
integer :: &
microstructure_maxNconstituents !< max number of constituents in any phase
maxNconstituents !< max number of constituents in any phase
allocate(microstructure_Nconstituents(size(config_microstructure)), source=0)
@ -475,10 +486,10 @@ subroutine material_parseMicrostructure
microstructure_Nconstituents(m) = config_microstructure(m)%countKeys('(constituent)')
enddo
microstructure_maxNconstituents = maxval(microstructure_Nconstituents)
allocate(microstructure_phase (microstructure_maxNconstituents,size(config_microstructure)),source=0)
allocate(microstructure_texture (microstructure_maxNconstituents,size(config_microstructure)),source=0)
allocate(microstructure_fraction(microstructure_maxNconstituents,size(config_microstructure)),source=0.0_pReal)
maxNconstituents = maxval(microstructure_Nconstituents)
allocate(microstructure_phase (maxNconstituents,size(config_microstructure)),source=0)
allocate(microstructure_texture (maxNconstituents,size(config_microstructure)),source=0)
allocate(microstructure_fraction(maxNconstituents,size(config_microstructure)),source=0.0_pReal)
allocate(strings(1)) ! Intel 16.0 Bug
do m=1, size(config_microstructure)

52
src/results.f90
View File

@ -485,15 +485,15 @@ end subroutine results_writeScalarDataset_rotation
!--------------------------------------------------------------------------------------------------
!> @brief adds the unique mapping from spatial position and constituent ID to results
!--------------------------------------------------------------------------------------------------
subroutine results_mapping_constituent(phaseAt,memberAt,label)
subroutine results_mapping_constituent(phaseAt,memberAtLocal,label)
integer, dimension(:,:), intent(in) :: phaseAt !< phase section at (constituent,element)
integer, dimension(:,:,:), intent(in) :: memberAt !< phase member at (constituent,IP,element)
character(len=*), dimension(:), intent(in) :: label !< label of each phase section
integer, dimension(:,:,:), intent(in) :: memberAtLocal !< phase member at (constituent,IP,element)
character(len=pStringLen), dimension(:), intent(in) :: label !< label of each phase section
integer, dimension(size(memberAt,1),size(memberAt,2),size(memberAt,3)) :: &
phaseAt_perIP, &
memberAt_total
integer, dimension(size(memberAtLocal,1),size(memberAtLocal,2),size(memberAtLocal,3)) :: &
phaseAtMaterialpoint, &
memberAtGlobal
integer, dimension(size(label),0:worldsize-1) :: memberOffset !< offset in member counting per process
integer, dimension(0:worldsize-1) :: writeSize !< amount of data written per process
integer(HSIZE_T), dimension(2) :: &
@ -543,10 +543,10 @@ subroutine results_mapping_constituent(phaseAt,memberAt,label)
call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, ierr)
memberOffset = 0
do i=1, size(label)
memberOffset(i,worldrank) = count(phaseAt == i)*size(memberAt,2) ! number of points/instance of this process
memberOffset(i,worldrank) = count(phaseAt == i)*size(memberAtLocal,2) ! number of points/instance of this process
enddo
writeSize = 0
writeSize(worldrank) = size(memberAt(1,:,:)) ! total number of points by this process
writeSize(worldrank) = size(memberAtLocal(1,:,:)) ! total number of points by this process
!--------------------------------------------------------------------------------------------------
! MPI settings and communication
@ -578,14 +578,14 @@ subroutine results_mapping_constituent(phaseAt,memberAt,label)
!---------------------------------------------------------------------------------------------------
! expand phaseAt to consider IPs (is not stored per IP)
do i = 1, size(phaseAt_perIP,2)
phaseAt_perIP(:,i,:) = phaseAt
do i = 1, size(phaseAtMaterialpoint,2)
phaseAtMaterialpoint(:,i,:) = phaseAt
enddo
!---------------------------------------------------------------------------------------------------
! renumber member from my process to all processes
do i = 1, size(label)
where(phaseAt_perIP == i) memberAt_total = memberAt + sum(memberOffset(i,0:worldrank-1)) -1 ! convert to 0-based
where(phaseAtMaterialpoint == i) memberAtGlobal = memberAtLocal + sum(memberOffset(i,0:worldrank-1)) -1 ! convert to 0-based
enddo
!--------------------------------------------------------------------------------------------------
@ -596,10 +596,10 @@ subroutine results_mapping_constituent(phaseAt,memberAt,label)
call h5dcreate_f(loc_id, 'constituent', dtype_id, filespace_id, dset_id, ierr)
if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5dcreate_f')
call h5dwrite_f(dset_id, name_id, reshape(label(pack(phaseAt_perIP,.true.)),myShape), &
call h5dwrite_f(dset_id, name_id, reshape(label(pack(phaseAtMaterialpoint,.true.)),myShape), &
myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5dwrite_f/name_id')
call h5dwrite_f(dset_id, position_id, reshape(pack(memberAt_total,.true.),myShape), &
call h5dwrite_f(dset_id, position_id, reshape(pack(memberAtGlobal,.true.),myShape), &
myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5dwrite_f/position_id')
@ -620,15 +620,15 @@ end subroutine results_mapping_constituent
!--------------------------------------------------------------------------------------------------
!> @brief adds the unique mapping from spatial position and constituent ID to results
!--------------------------------------------------------------------------------------------------
subroutine results_mapping_materialpoint(homogenizationAt,memberAt,label)
subroutine results_mapping_materialpoint(homogenizationAt,memberAtLocal,label)
integer, dimension(:), intent(in) :: homogenizationAt !< homogenization section at (element)
integer, dimension(:,:), intent(in) :: memberAt !< homogenization member at (IP,element)
character(len=*), dimension(:), intent(in) :: label !< label of each homogenization section
integer, dimension(:,:), intent(in) :: memberAtLocal !< homogenization member at (IP,element)
character(len=pStringLen), dimension(:), intent(in) :: label !< label of each homogenization section
integer, dimension(size(memberAt,1),size(memberAt,2)) :: &
homogenizationAt_perIP, &
memberAt_total
integer, dimension(size(memberAtLocal,1),size(memberAtLocal,2)) :: &
homogenizationAtMaterialpoint, &
memberAtGlobal
integer, dimension(size(label),0:worldsize-1) :: memberOffset !< offset in member counting per process
integer, dimension(0:worldsize-1) :: writeSize !< amount of data written per process
integer(HSIZE_T), dimension(1) :: &
@ -678,10 +678,10 @@ subroutine results_mapping_materialpoint(homogenizationAt,memberAt,label)
call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, ierr)
memberOffset = 0
do i=1, size(label)
memberOffset(i,worldrank) = count(homogenizationAt == i)*size(memberAt,1) ! number of points/instance of this process
memberOffset(i,worldrank) = count(homogenizationAt == i)*size(memberAtLocal,1) ! number of points/instance of this process
enddo
writeSize = 0
writeSize(worldrank) = size(memberAt) ! total number of points by this process
writeSize(worldrank) = size(memberAtLocal) ! total number of points by this process
!--------------------------------------------------------------------------------------------------
! MPI settings and communication
@ -713,14 +713,14 @@ subroutine results_mapping_materialpoint(homogenizationAt,memberAt,label)
!---------------------------------------------------------------------------------------------------
! expand phaseAt to consider IPs (is not stored per IP)
do i = 1, size(homogenizationAt_perIP,1)
homogenizationAt_perIP(i,:) = homogenizationAt
do i = 1, size(homogenizationAtMaterialpoint,1)
homogenizationAtMaterialpoint(i,:) = homogenizationAt
enddo
!---------------------------------------------------------------------------------------------------
! renumber member from my process to all processes
do i = 1, size(label)
where(homogenizationAt_perIP == i) memberAt_total = memberAt + sum(memberOffset(i,0:worldrank-1)) - 1 ! convert to 0-based
where(homogenizationAtMaterialpoint == i) memberAtGlobal = memberAtLocal + sum(memberOffset(i,0:worldrank-1)) - 1 ! convert to 0-based
enddo
!--------------------------------------------------------------------------------------------------
@ -731,10 +731,10 @@ subroutine results_mapping_materialpoint(homogenizationAt,memberAt,label)
call h5dcreate_f(loc_id, 'materialpoint', dtype_id, filespace_id, dset_id, ierr)
if (ierr < 0) call IO_error(1,ext_msg='results_mapping_materialpoint: h5dcreate_f')
call h5dwrite_f(dset_id, name_id, reshape(label(pack(homogenizationAt_perIP,.true.)),myShape), &
call h5dwrite_f(dset_id, name_id, reshape(label(pack(homogenizationAtMaterialpoint,.true.)),myShape), &
myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
if (ierr < 0) call IO_error(1,ext_msg='results_mapping_materialpoint: h5dwrite_f/name_id')
call h5dwrite_f(dset_id, position_id, reshape(pack(memberAt_total,.true.),myShape), &
call h5dwrite_f(dset_id, position_id, reshape(pack(memberAtGlobal,.true.),myShape), &
myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
if (ierr < 0) call IO_error(1,ext_msg='results_mapping_materialpoint: h5dwrite_f/position_id')