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DAMASK_EICMD
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Merge remote-tracking branch 'origin/development' into dynamic-C

This commit is contained in:
Sharan Roongta 2021-11-18 10:29:33 +01:00
parent 55d6b1dd1a 52d0ba4a74
commit 0badba032b
61 changed files with 673 additions and 674 deletions
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2
python/damask/VERSION
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@ -1 +1 @@
v3.0.0-alpha5-109-g58410709b
v3.0.0-alpha5-135-ga3f74994b

2
src/CPFEM.f90
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@ -103,7 +103,7 @@ subroutine CPFEM_init
class(tNode), pointer :: &
debug_CPFEM
print'(/,a)', ' <<<+- CPFEM init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- CPFEM init -+>>>'; flush(IO_STDOUT)
allocate(CPFEM_cs( 6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
allocate(CPFEM_dcsdE( 6,6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)

2
src/CPFEM2.f90
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@ -81,7 +81,7 @@ subroutine CPFEM_init
integer(HID_T) :: fileHandle
print'(/,a)', ' <<<+- CPFEM init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- CPFEM init -+>>>'; flush(IO_STDOUT)
if (interface_restartInc > 0) then

2
src/DAMASK_Marc.f90
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@ -46,7 +46,7 @@ subroutine DAMASK_interface_init
integer :: ierr
character(len=pPathLen) :: wd
print'(/,a)', ' <<<+- DAMASK_marc init -+>>>'
print'(/,1x,a)', '<<<+- DAMASK_marc init -+>>>'
print*, 'Roters et al., Computational Materials Science 158:420–478, 2019'
print*, 'https://doi.org/10.1016/j.commatsci.2018.04.030'

2
src/DAMASK_interface.f90
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@ -70,7 +70,7 @@ subroutine DAMASK_interface_init
external :: &
quit
print'(/,a)', ' <<<+- DAMASK_interface init -+>>>'
print'(/,1x,a)', '<<<+- DAMASK_interface init -+>>>'
if(worldrank == 0) open(OUTPUT_UNIT, encoding='UTF-8') ! for special characters in output

2
src/HDF5_utilities.f90
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@ -109,7 +109,7 @@ subroutine HDF5_utilities_init
integer(SIZE_T) :: typeSize
print'(/,a)', ' <<<+- HDF5_Utilities init -+>>>'
print'(/,1x,a)', '<<<+- HDF5_Utilities init -+>>>'
call h5open_f(hdferr)

2
src/IO.f90
View File

@ -56,7 +56,7 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine IO_init
print'(/,a)', ' <<<+- IO init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- IO init -+>>>'; flush(IO_STDOUT)
call selfTest

2
src/YAML_types.f90
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@ -187,7 +187,7 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine YAML_types_init
print'(/,a)', ' <<<+- YAML_types init -+>>>'
print'(/,1x,a)', '<<<+- YAML_types init -+>>>'
call selfTest

2
src/base64.f90
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@ -27,7 +27,7 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine base64_init
print'(/,a)', ' <<<+- base64 init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- base64 init -+>>>'; flush(IO_STDOUT)
call selfTest

25
src/config.f90
View File

@ -30,8 +30,7 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine config_init
print'(/,a)', ' <<<+- config init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- config init -+>>>'; flush(IO_STDOUT)
call parse_material
call parse_numerics
@ -50,15 +49,15 @@ subroutine parse_material()
inquire(file='material.yaml',exist=fileExists)
if(.not. fileExists) call IO_error(100,ext_msg='material.yaml')
if (.not. fileExists) call IO_error(100,ext_msg='material.yaml')
if (worldrank == 0) then
print*, 'reading material.yaml'; flush(IO_STDOUT)
print'(/,1x,a)', 'reading material.yaml'; flush(IO_STDOUT)
fileContent = IO_read('material.yaml')
call results_openJobFile(parallel=.false.)
call results_writeDataset_str(fileContent,'setup','material.yaml','main configuration')
call results_closeJobFile
endif
end if
call parallelization_bcast_str(fileContent)
config_material => YAML_parse_str(fileContent)
@ -81,19 +80,19 @@ subroutine parse_numerics()
if (fileExists) then
if (worldrank == 0) then
print*, 'reading numerics.yaml'; flush(IO_STDOUT)
print'(1x,a)', 'reading numerics.yaml'; flush(IO_STDOUT)
fileContent = IO_read('numerics.yaml')
if (len(fileContent) > 0) then
call results_openJobFile(parallel=.false.)
call results_writeDataset_str(fileContent,'setup','numerics.yaml','numerics configuration')
call results_closeJobFile
endif
endif
end if
end if
call parallelization_bcast_str(fileContent)
config_numerics => YAML_parse_str(fileContent)
endif
end if
end subroutine parse_numerics
@ -113,19 +112,19 @@ subroutine parse_debug()
if (fileExists) then
if (worldrank == 0) then
print*, 'reading debug.yaml'; flush(IO_STDOUT)
print'(1x,a)', 'reading debug.yaml'; flush(IO_STDOUT)
fileContent = IO_read('debug.yaml')
if (len(fileContent) > 0) then
call results_openJobFile(parallel=.false.)
call results_writeDataset_str(fileContent,'setup','debug.yaml','debug configuration')
call results_closeJobFile
endif
endif
end if
end if
call parallelization_bcast_str(fileContent)
config_debug => YAML_parse_str(fileContent)
endif
end if
end subroutine parse_debug

2
src/discretization.f90
View File

@ -49,7 +49,7 @@ subroutine discretization_init(materialAt,&
integer, optional, intent(in) :: &
sharedNodesBegin !< index of first node shared among different processes (MPI)
print'(/,a)', ' <<<+- discretization init -+>>>'; flush(6)
print'(/,1x,a)', '<<<+- discretization init -+>>>'; flush(6)
discretization_Nelems = size(materialAt,1)
discretization_nIPs = size(IPcoords0,2)/discretization_Nelems

2
src/element.f90
View File

@ -923,7 +923,7 @@ subroutine tElement_init(self,elemType)
self%nIPneighbors = size(self%IPneighbor,1)
print'(/,a)', ' <<<+- element_init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- element_init -+>>>'; flush(IO_STDOUT)
print*, 'element type: ',self%elemType
print*, ' geom type: ',self%geomType

52
src/grid/DAMASK_grid.f90
View File

@ -113,10 +113,10 @@ program DAMASK_grid
! init DAMASK (all modules)
call CPFEM_initAll
print'(/,a)', ' <<<+- DAMASK_grid init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- DAMASK_grid init -+>>>'; flush(IO_STDOUT)
print*, 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
print'(/,1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
!-------------------------------------------------------------------------------------------------
@ -227,12 +227,12 @@ program DAMASK_grid
loadCases(l)%estimate_rate = (load_step%get_asBool('estimate_rate',defaultVal=.true.) .and. l>1)
reportAndCheck: if (worldrank == 0) then
print'(/,a,i0)', ' load case: ', l
print*, ' estimate_rate:', loadCases(l)%estimate_rate
print'(/,1x,a,1x,i0)', 'load case:', l
print'(2x,a,1x,l1)', 'estimate_rate:', loadCases(l)%estimate_rate
if (loadCases(l)%deformation%myType == 'F') then
print*, ' F:'
print'(2x,a)', 'F:'
else
print*, ' '//loadCases(l)%deformation%myType//' / 1/s:'
print'(2x,a)', loadCases(l)%deformation%myType//' / 1/s:'
endif
do i = 1, 3; do j = 1, 3
if (loadCases(l)%deformation%mask(i,j)) then
@ -246,8 +246,8 @@ program DAMASK_grid
if (any(.not.(loadCases(l)%stress%mask .or. transpose(loadCases(l)%stress%mask)) .and. (math_I3<1))) &
errorID = 838 ! no rotation is allowed by stress BC
if (loadCases(l)%stress%myType == 'P') print*, ' P / MPa:'
if (loadCases(l)%stress%myType == 'dot_P') print*, ' dot_P / MPa/s:'
if (loadCases(l)%stress%myType == 'P') print'(2x,a)', 'P / MPa:'
if (loadCases(l)%stress%myType == 'dot_P') print'(2x,a)', 'dot_P / MPa/s:'
if (loadCases(l)%stress%myType /= '') then
do i = 1, 3; do j = 1, 3
@ -270,15 +270,15 @@ program DAMASK_grid
if (loadCases(l)%f_restart < 1) errorID = 839
if (dEq(loadCases(l)%r,1.0_pReal,1.e-9_pReal)) then
print'(a)', ' r: 1 (constant step width)'
print'(2x,a)', 'r: 1 (constant step width)'
else
print'(a,f0.3)', ' r: ', loadCases(l)%r
print'(2x,a,1x,f0.3)', 'r:', loadCases(l)%r
endif
print'(a,f0.3)', ' t: ', loadCases(l)%t
print'(a,i0)', ' N: ', loadCases(l)%N
print'(a,i0)', ' f_out: ', loadCases(l)%f_out
print'(2x,a,1x,f0.3)', 't:', loadCases(l)%t
print'(2x,a,1x,i0)', 'N:', loadCases(l)%N
print'(2x,a,1x,i0)', 'f_out:', loadCases(l)%f_out
if (loadCases(l)%f_restart < huge(0)) &
print'(a,i0)', ' f_restart: ', loadCases(l)%f_restart
print'(2x,a,1x,i0)', 'f_restart:', loadCases(l)%f_restart
if (errorID > 0) call IO_error(error_ID = errorID, el = l)
@ -317,7 +317,7 @@ program DAMASK_grid
endif
writeUndeformed: if (interface_restartInc < 1) then
print'(/,a)', ' ... writing initial configuration to file ........................'
print'(/,1x,a)', '... writing initial configuration to file .................................'
flush(IO_STDOUT)
call CPFEM_results(0,0.0_pReal)
endif writeUndeformed
@ -353,8 +353,8 @@ program DAMASK_grid
!--------------------------------------------------------------------------------------------------
! report begin of new step
print'(/,a)', ' ###########################################################################'
print'(1x,a,es12.5,6(a,i0))', &
print'(/,1x,a)', '###########################################################################'
print'(1x,a,1x,es12.5,6(a,i0))', &
'Time', t, &
's: Increment ', inc,'/',loadCases(l)%N,&
'-', stepFraction,'/',subStepFactor**cutBackLevel,&
@ -379,7 +379,7 @@ program DAMASK_grid
case(FIELD_DAMAGE_ID); call grid_damage_spectral_forward(cutBack)
end select
enddo
if(.not. cutBack) call CPFEM_forward
if (.not. cutBack) call CPFEM_forward
!--------------------------------------------------------------------------------------------------
! solve fields
@ -425,7 +425,7 @@ program DAMASK_grid
cutBackLevel = cutBackLevel + 1
t = t - Delta_t
Delta_t = Delta_t/real(subStepFactor,pReal) ! cut timestep
print'(/,a)', ' cutting back '
print'(/,1x,a)', 'cutting back '
else ! no more options to continue
if (worldrank == 0) close(statUnit)
call IO_error(950)
@ -436,26 +436,26 @@ program DAMASK_grid
cutBackLevel = max(0, cutBackLevel - 1) ! try half number of subincs next inc
if (all(solres(:)%converged)) then
print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' converged'
print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' converged'
else
print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' NOT converged'
print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' NOT converged'
endif; flush(IO_STDOUT)
call MPI_Allreduce(interface_SIGUSR1,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
if (ierr /= 0) error stop 'MPI error'
if (mod(inc,loadCases(l)%f_out) == 0 .or. signal) then
print'(1/,a)', ' ... writing results to file ......................................'
print'(/,1x,a)', '... writing results to file ...............................................'
flush(IO_STDOUT)
call CPFEM_results(totalIncsCounter,t)
endif
if(signal) call interface_setSIGUSR1(.false.)
if (signal) call interface_setSIGUSR1(.false.)
call MPI_Allreduce(interface_SIGUSR2,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
if (ierr /= 0) error stop 'MPI error'
if (mod(inc,loadCases(l)%f_restart) == 0 .or. signal) then
call mechanical_restartWrite
call CPFEM_restartWrite
endif
if(signal) call interface_setSIGUSR2(.false.)
if (signal) call interface_setSIGUSR2(.false.)
call MPI_Allreduce(interface_SIGTERM,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
if (ierr /= 0) error stop 'MPI error'
if (signal) exit loadCaseLooping
@ -468,7 +468,7 @@ program DAMASK_grid
!--------------------------------------------------------------------------------------------------
! report summary of whole calculation
print'(/,a)', ' ###########################################################################'
print'(/,1x,a)', '###########################################################################'
if (worldrank == 0) close(statUnit)
call quit(0) ! no complains ;)

8
src/grid/discretization_grid.f90
View File

@ -72,7 +72,7 @@ subroutine discretization_grid_init(restart)
fileContent, fname
print'(/,a)', ' <<<+- discretization_grid init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- discretization_grid init -+>>>'; flush(IO_STDOUT)
if (worldrank == 0) then
@ -96,9 +96,9 @@ subroutine discretization_grid_init(restart)
call MPI_Bcast(origin,3,MPI_DOUBLE,0,MPI_COMM_WORLD, ierr)
if (ierr /= 0) error stop 'MPI error'
print'(/,a,3(i12 ))', ' cells a b c: ', grid
print'(a,3(es12.5))', ' size x y z: ', geomSize
print'(a,3(es12.5))', ' origin x y z: ', origin
print'(/,1x,a,3(i12,1x))', 'cells a b c: ', grid
print '(1x,a,3(es12.5,1x))', 'size x y z: ', geomSize
print '(1x,a,3(es12.5,1x))', 'origin x y z: ', origin
if (worldsize>grid(3)) call IO_error(894, ext_msg='number of processes exceeds grid(3)')

28
src/grid/grid_damage_spectral.f90
View File

@ -76,10 +76,10 @@ subroutine grid_damage_spectral_init()
character(len=pStringLen) :: &
snes_type
print'(/,a)', ' <<<+- grid_spectral_damage init -+>>>'
print'(/,1x,a)', '<<<+- grid_spectral_damage init -+>>>'
print*, 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
print'(/,1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
!-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks
@ -137,7 +137,7 @@ subroutine grid_damage_spectral_init()
call SNESVISetVariableBounds(damage_snes,lBound,uBound,ierr) ! variable bounds for variational inequalities like contact mechanics, damage etc.
call DMRestoreGlobalVector(damage_grid,lBound,ierr); CHKERRQ(ierr)
call DMRestoreGlobalVector(damage_grid,uBound,ierr); CHKERRQ(ierr)
endif
end if
!--------------------------------------------------------------------------------------------------
! init fields
@ -187,7 +187,7 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
else
solution%converged = .true.
solution%iterationsNeeded = totalIter
endif
end if
stagNorm = maxval(abs(phi_current - phi_stagInc))
solnNorm = maxval(abs(phi_current))
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr)
@ -201,14 +201,14 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
call homogenization_set_phi(phi_current(i,j,k),ce)
enddo; enddo; enddo
end do; end do; end do
call VecMin(solution_vec,devNull,phi_min,ierr); CHKERRQ(ierr)
call VecMax(solution_vec,devNull,phi_max,ierr); CHKERRQ(ierr)
if (solution%converged) &
print'(/,a)', ' ... nonlocal damage converged .....................................'
print'(/,a,f8.6,2x,f8.6,2x,e11.4)', ' Minimum|Maximum|Delta Damage = ', phi_min, phi_max, stagNorm
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '... nonlocal damage converged .....................................'
print'(/,1x,a,f8.6,2x,f8.6,2x,e11.4)', 'Minimum|Maximum|Delta Damage = ', phi_min, phi_max, stagNorm
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end function grid_damage_spectral_solution
@ -238,11 +238,11 @@ subroutine grid_damage_spectral_forward(cutBack)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
call homogenization_set_phi(phi_current(i,j,k),ce)
enddo; enddo; enddo
end do; end do; end do
else
phi_lastInc = phi_current
call updateReference
endif
end if
end subroutine grid_damage_spectral_forward
@ -277,7 +277,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
vectorField_real(1:3,i,j,k) = matmul(homogenization_K_phi(ce) - K_ref, vectorField_real(1:3,i,j,k))
enddo; enddo; enddo
end do; end do; end do
call utilities_FFTvectorForward
call utilities_fourierVectorDivergence !< calculate damage divergence in fourier field
call utilities_FFTscalarBackward
@ -287,7 +287,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
scalarField_real(i,j,k) = params%Delta_t*(scalarField_real(i,j,k) + homogenization_f_phi(phi_current(i,j,k),ce)) &
+ homogenization_mu_phi(ce)*(phi_lastInc(i,j,k) - phi_current(i,j,k)) &
+ mu_ref*phi_current(i,j,k)
enddo; enddo; enddo
end do; end do; end do
!--------------------------------------------------------------------------------------------------
! convolution of damage field with green operator
@ -320,7 +320,7 @@ subroutine updateReference()
do ce = 1, product(grid(1:2))*grid3
K_ref = K_ref + homogenization_K_phi(ce)
mu_ref = mu_ref + homogenization_mu_phi(ce)
enddo
end do
K_ref = K_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,K_ref,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)

24
src/grid/grid_mech_FEM.f90
View File

@ -116,7 +116,7 @@ subroutine grid_mechanical_FEM_init
num_grid, &
debug_grid
print'(/,a)', ' <<<+- grid_mechanical_FEM init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- grid_mechanical_FEM init -+>>>'; flush(IO_STDOUT)
!-------------------------------------------------------------------------------------------------
! debugging options
@ -234,7 +234,7 @@ subroutine grid_mechanical_FEM_init
!--------------------------------------------------------------------------------------------------
! init fields
restartRead: if (interface_restartInc > 0) then
print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'
print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
groupHandle = HDF5_openGroup(fileHandle,'solver')
@ -272,7 +272,7 @@ subroutine grid_mechanical_FEM_init
CHKERRQ(ierr)
restartRead2: if (interface_restartInc > 0) then
print'(a,i0,a)', ' reading more restart data of increment ', interface_restartInc, ' from file'
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
@ -442,7 +442,7 @@ subroutine grid_mechanical_FEM_restartWrite
call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
CHKERRQ(ierr)
print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
groupHandle = HDF5_addGroup(fileHandle,'solver')
@ -506,12 +506,12 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,i
reason = 0
endif
print'(1/,a)', ' ... reporting .............................................................'
print'(1/,a,f12.2,a,es8.2,a,es9.2,a)', ' error divergence = ', &
print'(/,1x,a)', '... reporting .............................................................'
print'(/,1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error divergence = ', &
err_div/divTol, ' (',err_div,' / m, tol = ',divTol,')'
print'(a,f12.2,a,es8.2,a,es9.2,a)', ' error stress BC = ', &
print'(1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error stress BC = ', &
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end subroutine converged
@ -547,10 +547,10 @@ subroutine formResidual(da_local,x_local, &
newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1
print'(1x,a,3(a,i0))', trim(incInfo), ' @ Iteration ', num%itmin, '≤',totalIter+1, '≤', num%itmax
if (debugRotation) print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim =', transpose(F_aim)
if (debugRotation) print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim =', transpose(F_aim)
flush(IO_STDOUT)
endif newIteration

60
src/grid/grid_mech_spectral_basic.f90
View File

@ -111,13 +111,13 @@ subroutine grid_mechanical_spectral_basic_init
num_grid, &
debug_grid
print'(/,a)', ' <<<+- grid_mechanical_spectral_basic init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- grid_mechanical_spectral_basic init -+>>>'; flush(IO_STDOUT)
print*, 'P. Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
print*, 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
print'(/,1x,a)', 'P. Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
print*, 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'
print'( 1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006'
!-------------------------------------------------------------------------------------------------
! debugging options
@ -186,30 +186,30 @@ subroutine grid_mechanical_spectral_basic_init
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! places pointer on PETSc data
restartRead: if (interface_restartInc > 0) then
print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'
print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
groupHandle = HDF5_openGroup(fileHandle,'solver')
call HDF5_read(P_aim,groupHandle,'P_aim',.false.)
call MPI_Bcast(P_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aim,groupHandle,'F_aim',.false.)
call MPI_Bcast(F_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.)
call MPI_Bcast(F_aim_lastInc,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aimDot,groupHandle,'F_aimDot',.false.)
call MPI_Bcast(F_aimDot,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F,groupHandle,'F')
call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
elseif (interface_restartInc == 0) then restartRead
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
F = reshape(F_lastInc,[9,grid(1),grid(2),grid3])
endif restartRead
end if restartRead
homogenization_F0 = reshape(F_lastInc, [3,3,product(grid(1:2))*grid3]) ! set starting condition for homogenization_mechanical_response
call utilities_updateCoords(reshape(F,shape(F_lastInc)))
@ -219,13 +219,13 @@ subroutine grid_mechanical_spectral_basic_init
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! deassociate pointer
restartRead2: if (interface_restartInc > 0) then
print'(a,i0,a)', ' reading more restart data of increment ', interface_restartInc, ' from file'
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
call MPI_Bcast(C_volAvgLastInc,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
@ -234,7 +234,7 @@ subroutine grid_mechanical_spectral_basic_init
MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,ierr)
call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
call MPI_File_close(fileUnit,ierr)
endif restartRead2
end if restartRead2
call utilities_updateGamma(C_minMaxAvg)
call utilities_saveReferenceStiffness
@ -263,7 +263,7 @@ function grid_mechanical_spectral_basic_solution(incInfoIn) result(solution)
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
if(num%update_gamma) call utilities_updateGamma(C_minMaxAvg)
if (num%update_gamma) call utilities_updateGamma(C_minMaxAvg)
!--------------------------------------------------------------------------------------------------
! solve BVP
@ -328,7 +328,7 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
elseif (deformation_BC%myType=='F') then ! aim at end of load case is prescribed
F_aimDot = F_aimDot &
+ merge(.0_pReal,(deformation_BC%values - F_aim_lastInc)/t_remaining,deformation_BC%mask)
endif
end if
Fdot = utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),Delta_t_old, &
@ -336,7 +336,7 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
F_lastInc = reshape(F,[3,3,grid(1),grid(2),grid3])
homogenization_F0 = reshape(F,[3,3,product(grid(1:2))*grid3])
endif
end if
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
@ -385,7 +385,7 @@ subroutine grid_mechanical_spectral_basic_restartWrite
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
groupHandle = HDF5_addGroup(fileHandle,'solver')
@ -406,7 +406,7 @@ subroutine grid_mechanical_spectral_basic_restartWrite
call HDF5_write(C_minMaxAvg,groupHandle,'C_minMaxAvg',.false.)
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
endif
end if
if (num%update_gamma) call utilities_saveReferenceStiffness
@ -443,14 +443,14 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
reason = -1
else
reason = 0
endif
end if
print'(1/,a)', ' ... reporting .............................................................'
print'(1/,a,f12.2,a,es8.2,a,es9.2,a)', ' error divergence = ', &
print'(/,1x,a)', '... reporting .............................................................'
print'(/,1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error divergence = ', &
err_div/divTol, ' (',err_div,' / m, tol = ',divTol,')'
print'(a,f12.2,a,es8.2,a,es9.2,a)', ' error stress BC = ', &
print'(1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error stress BC = ', &
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end subroutine converged
@ -485,12 +485,12 @@ subroutine formResidual(in, F, &
newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1
print'(1x,a,3(a,i0))', trim(incInfo), ' @ Iteration ', num%itmin, '≤',totalIter, '≤', num%itmax
if (debugRotation) print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim =', transpose(F_aim)
if (debugRotation) print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim =', transpose(F_aim)
flush(IO_STDOUT)
endif newIteration
end if newIteration
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response

74
src/grid/grid_mech_spectral_polarisation.f90
View File

@ -124,10 +124,10 @@ subroutine grid_mechanical_spectral_polarisation_init
num_grid, &
debug_grid
print'(/,a)', ' <<<+- grid_mechanical_spectral_polarization init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- grid_mechanical_spectral_polarization init -+>>>'; flush(IO_STDOUT)
print*, 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'
print'(/,1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006'
!-------------------------------------------------------------------------------------------------
! debugging options
@ -208,23 +208,23 @@ subroutine grid_mechanical_spectral_polarisation_init
F_tau => FandF_tau(9:17,:,:,:)
restartRead: if (interface_restartInc > 0) then
print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'
print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
groupHandle = HDF5_openGroup(fileHandle,'solver')
call HDF5_read(P_aim,groupHandle,'P_aim',.false.)
call MPI_Bcast(P_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aim,groupHandle,'F_aim',.false.)
call MPI_Bcast(F_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.)
call MPI_Bcast(F_aim_lastInc,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aimDot,groupHandle,'F_aimDot',.false.)
call MPI_Bcast(F_aimDot,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F,groupHandle,'F')
call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
call HDF5_read(F_tau,groupHandle,'F_tau')
@ -235,7 +235,7 @@ subroutine grid_mechanical_spectral_polarisation_init
F = reshape(F_lastInc,[9,grid(1),grid(2),grid3])
F_tau = 2.0_pReal*F
F_tau_lastInc = 2.0_pReal*F_lastInc
endif restartRead
end if restartRead
homogenization_F0 = reshape(F_lastInc, [3,3,product(grid(1:2))*grid3]) ! set starting condition for homogenization_mechanical_response
call utilities_updateCoords(reshape(F,shape(F_lastInc)))
@ -245,13 +245,13 @@ subroutine grid_mechanical_spectral_polarisation_init
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! deassociate pointer
restartRead2: if (interface_restartInc > 0) then
print'(a,i0,a)', ' reading more restart data of increment ', interface_restartInc, ' from file'
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
call MPI_Bcast(C_volAvgLastInc,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
@ -260,7 +260,7 @@ subroutine grid_mechanical_spectral_polarisation_init
MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,ierr)
call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
call MPI_File_close(fileUnit,ierr)
endif restartRead2
end if restartRead2
call utilities_updateGamma(C_minMaxAvg)
call utilities_saveReferenceStiffness
@ -291,11 +291,11 @@ function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(soluti
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
if(num%update_gamma) then
if (num%update_gamma) then
call utilities_updateGamma(C_minMaxAvg)
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
endif
end if
!--------------------------------------------------------------------------------------------------
! solve BVP
@ -364,7 +364,7 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
elseif (deformation_BC%myType=='F') then ! aim at end of load case is prescribed
F_aimDot = F_aimDot &
+ merge(.0_pReal,(deformation_BC%values - F_aim_lastInc)/t_remaining,deformation_BC%mask)
endif
end if
Fdot = utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),Delta_t_old, &
@ -376,14 +376,14 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
F_tau_lastInc = reshape(F_tau,[3,3,grid(1),grid(2),grid3])
homogenization_F0 = reshape(F,[3,3,product(grid(1:2))*grid3])
endif
end if
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * Delta_t
if(stress_BC%myType=='P') P_aim = P_aim &
if (stress_BC%myType=='P') P_aim = P_aim &
+ merge(.0_pReal,(stress_BC%values - P_aim)/t_remaining,stress_BC%mask)*Delta_t
if(stress_BC%myType=='dot_P') P_aim = P_aim &
if (stress_BC%myType=='dot_P') P_aim = P_aim &
+ merge(.0_pReal,stress_BC%values,stress_BC%mask)*Delta_t
F = reshape(utilities_forwardField(Delta_t,F_lastInc,Fdot, & ! estimate of F at end of time+Delta_t that matches rotated F_aim on average
@ -399,8 +399,8 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
+ math_mul3333xx33(S_scale,0.5_pReal*matmul(F_lambda33, &
math_mul3333xx33(C_scale,matmul(transpose(F_lambda33),F_lambda33)-math_I3)))
F_tau(1:9,i,j,k) = reshape(F_lambda33,[9])+F(1:9,i,j,k)
enddo; enddo; enddo
endif
end do; end do; end do
end if
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
@ -441,7 +441,7 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite
F => FandF_tau(0: 8,:,:,:)
F_tau => FandF_tau(9:17,:,:,:)
print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
groupHandle = HDF5_addGroup(fileHandle,'solver')
@ -463,9 +463,9 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite
call HDF5_write(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
endif
end if
if(num%update_gamma) call utilities_saveReferenceStiffness
if (num%update_gamma) call utilities_saveReferenceStiffness
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
@ -502,16 +502,16 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
reason = -1
else
reason = 0
endif
end if
print'(1/,a)', ' ... reporting .............................................................'
print'(1/,a,f12.2,a,es8.2,a,es9.2,a)', ' error divergence = ', &
print'(/,1x,a)', '... reporting .............................................................'
print'(/,1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error divergence = ', &
err_div/divTol, ' (',err_div, ' / m, tol = ',divTol,')'
print '(a,f12.2,a,es8.2,a,es9.2,a)', ' error curl = ', &
print '(1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error curl = ', &
err_curl/curlTol,' (',err_curl,' -, tol = ',curlTol,')'
print '(a,f12.2,a,es8.2,a,es9.2,a)', ' error stress BC = ', &
print '(1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error stress BC = ', &
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end subroutine converged
@ -565,12 +565,12 @@ subroutine formResidual(in, FandF_tau, &
newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1
print'(1x,a,3(a,i0))', trim(incInfo), ' @ Iteration ', num%itmin, '≤',totalIter, '≤', num%itmax
if (debugRotation) print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim =', transpose(F_aim)
if (debugRotation) print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim =', transpose(F_aim)
flush(IO_STDOUT)
endif newIteration
end if newIteration
!--------------------------------------------------------------------------------------------------
!
@ -580,7 +580,7 @@ subroutine formResidual(in, FandF_tau, &
num%beta*math_mul3333xx33(C_scale,F(1:3,1:3,i,j,k) - math_I3) -&
num%alpha*matmul(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))
enddo; enddo; enddo
end do; end do; end do
!--------------------------------------------------------------------------------------------------
! doing convolution in Fourier space
@ -621,7 +621,7 @@ subroutine formResidual(in, FandF_tau, &
residual_F(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))) &
+ residual_F_tau(1:3,1:3,i,j,k)
enddo; enddo; enddo
end do; end do; end do
!--------------------------------------------------------------------------------------------------
! calculating curl

28
src/grid/grid_thermal_spectral.f90
View File

@ -75,10 +75,10 @@ subroutine grid_thermal_spectral_init(T_0)
class(tNode), pointer :: &
num_grid
print'(/,a)', ' <<<+- grid_thermal_spectral init -+>>>'
print'(/,1x,a)', '<<<+- grid_thermal_spectral init -+>>>'
print*, 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
print'(/,1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
!-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks
@ -141,7 +141,7 @@ subroutine grid_thermal_spectral_init(T_0)
T_lastInc(i,j,k) = T_current(i,j,k)
T_stagInc(i,j,k) = T_current(i,j,k)
call homogenization_thermal_setField(T_0,0.0_pReal,ce)
enddo; enddo; enddo
end do; end do; end do
call DMDAVecGetArrayF90(thermal_grid,solution_vec,T_PETSc,ierr); CHKERRQ(ierr)
T_PETSc(xstart:xend,ystart:yend,zstart:zend) = T_current
@ -182,7 +182,7 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
else
solution%converged = .true.
solution%iterationsNeeded = totalIter
endif
end if
stagNorm = maxval(abs(T_current - T_stagInc))
solnNorm = maxval(abs(T_current))
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr)
@ -196,14 +196,14 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
call homogenization_thermal_setField(T_current(i,j,k),(T_current(i,j,k)-T_lastInc(i,j,k))/params%Delta_t,ce)
enddo; enddo; enddo
end do; end do; end do
call VecMin(solution_vec,devNull,T_min,ierr); CHKERRQ(ierr)
call VecMax(solution_vec,devNull,T_max,ierr); CHKERRQ(ierr)
if (solution%converged) &
print'(/,a)', ' ... thermal conduction converged ..................................'
print'(/,a,f8.4,2x,f8.4,2x,f8.4)', ' Minimum|Maximum|Delta Temperature / K = ', T_min, T_max, stagNorm
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '... thermal conduction converged ..................................'
print'(/,1x,a,f8.4,2x,f8.4,2x,f8.4)', 'Minimum|Maximum|Delta Temperature / K = ', T_min, T_max, stagNorm
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end function grid_thermal_spectral_solution
@ -234,11 +234,11 @@ subroutine grid_thermal_spectral_forward(cutBack)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
call homogenization_thermal_setField(T_current(i,j,k),(T_current(i,j,k)-T_lastInc(i,j,k))/params%Delta_t,ce)
enddo; enddo; enddo
end do; end do; end do
else
T_lastInc = T_current
call updateReference
endif
end if
end subroutine grid_thermal_spectral_forward
@ -272,7 +272,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
vectorField_real(1:3,i,j,k) = matmul(homogenization_K_T(ce) - K_ref, vectorField_real(1:3,i,j,k))
enddo; enddo; enddo
end do; end do; end do
call utilities_FFTvectorForward
call utilities_fourierVectorDivergence !< calculate temperature divergence in fourier field
call utilities_FFTscalarBackward
@ -282,7 +282,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
scalarField_real(i,j,k) = params%Delta_t*(scalarField_real(i,j,k) + homogenization_f_T(ce)) &
+ homogenization_mu_T(ce) * (T_lastInc(i,j,k) - T_current(i,j,k)) &
+ mu_ref*T_current(i,j,k)
enddo; enddo; enddo
end do; end do; end do
!--------------------------------------------------------------------------------------------------
! convolution of temperature field with green operator
@ -310,7 +310,7 @@ subroutine updateReference()
do ce = 1, product(grid(1:2))*grid3
K_ref = K_ref + homogenization_K_T(ce)
mu_ref = mu_ref + homogenization_mu_T(ce)
enddo
end do
K_ref = K_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,K_ref,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)

108
src/grid/spectral_utilities.f90
View File

@ -177,19 +177,19 @@ subroutine spectral_utilities_init
num_grid, &
debug_grid ! pointer to grid debug options
print'(/,a)', ' <<<+- spectral_utilities init -+>>>'
print'(/,1x,a)', '<<<+- spectral_utilities init -+>>>'
print*, 'M. Diehl, Diploma Thesis TU München, 2010'
print*, 'https://doi.org/10.13140/2.1.3234.3840'//IO_EOL
print'(/,1x,a)', 'M. Diehl, Diploma Thesis TU München, 2010'
print'( 1x,a)', 'https://doi.org/10.13140/2.1.3234.3840'//IO_EOL
print*, 'P. Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
print*, 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
print'( 1x,a)', 'P. Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
print*, 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'//IO_EOL
print'( 1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006'//IO_EOL
print*, 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
print'( 1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
!--------------------------------------------------------------------------------------------------
! set debugging parameters
@ -200,15 +200,15 @@ subroutine spectral_utilities_init
debugRotation = debug_grid%contains('rotation')
debugPETSc = debug_grid%contains('PETSc')
if(debugPETSc) print'(3(/,a),/)', &
' Initializing PETSc with debug options: ', &
if (debugPETSc) print'(3(/,1x,a),/)', &
'Initializing PETSc with debug options: ', &
trim(PETScDebug), &
' add more using the "PETSc_options" keyword in numerics.yaml'
'add more using the "PETSc_options" keyword in numerics.yaml'
flush(IO_STDOUT)
call PetscOptionsClear(PETSC_NULL_OPTIONS,ierr)
CHKERRQ(ierr)
if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
if (debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
CHKERRQ(ierr)
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,&
num_grid%get_asString('PETSc_options',defaultVal=''),ierr)
@ -271,7 +271,7 @@ subroutine spectral_utilities_init
if (pReal /= C_DOUBLE .or. kind(1) /= C_INT) error stop 'C and Fortran datatypes do not match'
call fftw_set_timelimit(num_grid%get_asFloat('fftw_timelimit',defaultVal=-1.0_pReal))
print*, 'FFTW initialized'; flush(IO_STDOUT)
print'(/,1x,a)', 'FFTW initialized'; flush(IO_STDOUT)
!--------------------------------------------------------------------------------------------------
! MPI allocation
@ -342,10 +342,10 @@ subroutine spectral_utilities_init
! calculation of discrete angular frequencies, ordered as in FFTW (wrap around)
do k = grid3Offset+1, grid3Offset+grid3
k_s(3) = k - 1
if(k > grid(3)/2 + 1) k_s(3) = k_s(3) - grid(3) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
if (k > grid(3)/2 + 1) k_s(3) = k_s(3) - grid(3) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
do j = 1, grid(2)
k_s(2) = j - 1
if(j > grid(2)/2 + 1) k_s(2) = k_s(2) - grid(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
if (j > grid(2)/2 + 1) k_s(2) = k_s(2) - grid(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
do i = 1, grid1Red
k_s(1) = i - 1 ! symmetry, junst running from 0,1,...,N/2,N/2+1
xi2nd(1:3,i,j,k-grid3Offset) = utilities_getFreqDerivative(k_s)
@ -357,7 +357,7 @@ subroutine spectral_utilities_init
endwhere
enddo; enddo; enddo
if(num%memory_efficient) then ! allocate just single fourth order tensor
if (num%memory_efficient) then ! allocate just single fourth order tensor
allocate (gamma_hat(3,3,3,3,1,1,1), source = cmplx(0.0_pReal,0.0_pReal,pReal))
else ! precalculation of gamma_hat field
allocate (gamma_hat(3,3,3,3,grid1Red,grid(2),grid3), source = cmplx(0.0_pReal,0.0_pReal,pReal))
@ -384,7 +384,7 @@ subroutine utilities_updateGamma(C)
C_ref = C
if(.not. num%memory_efficient) then
if (.not. num%memory_efficient) then
gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A
do k = grid3Offset+1, grid3Offset+grid3; do j = 1, grid(2); do i = 1, grid1Red
if (any([i,j,k] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
@ -497,12 +497,12 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
logical :: err
print'(/,a)', ' ... doing gamma convolution ...............................................'
print'(/,1x,a)', '... doing gamma convolution ...............................................'
flush(IO_STDOUT)
!--------------------------------------------------------------------------------------------------
! do the actual spectral method calculation (mechanical equilibrium)
memoryEfficient: if(num%memory_efficient) then
memoryEfficient: if (num%memory_efficient) then
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid1Red
if (any([i,j,k+grid3Offset] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
forall(l = 1:3, m = 1:3) &
@ -567,7 +567,7 @@ real(pReal) function utilities_divergenceRMS()
integer :: i, j, k, ierr
complex(pReal), dimension(3) :: rescaledGeom
print'(/,a)', ' ... calculating divergence ................................................'
print'(/,1x,a)', '... calculating divergence ................................................'
flush(IO_STDOUT)
rescaledGeom = cmplx(geomSize/scaledGeomSize,0.0_pReal)
@ -593,9 +593,9 @@ real(pReal) function utilities_divergenceRMS()
+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), &
conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2.0_pReal)
enddo; enddo
if(grid(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
if (grid(1) == 1) 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,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
utilities_divergenceRMS = sqrt(utilities_divergenceRMS) * wgt ! RMS in real space calculated with Parsevals theorem from Fourier space
end function utilities_divergenceRMS
@ -610,7 +610,7 @@ real(pReal) function utilities_curlRMS()
complex(pReal), dimension(3,3) :: curl_fourier
complex(pReal), dimension(3) :: rescaledGeom
print'(/,a)', ' ... calculating curl ......................................................'
print'(/,1x,a)', '... calculating curl ......................................................'
flush(IO_STDOUT)
rescaledGeom = cmplx(geomSize/scaledGeomSize,0.0_pReal)
@ -655,9 +655,9 @@ real(pReal) function utilities_curlRMS()
enddo; enddo
call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
utilities_curlRMS = sqrt(utilities_curlRMS) * wgt
if(grid(1) == 1) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
if (grid(1) == 1) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
end function utilities_curlRMS
@ -686,13 +686,13 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
mask_stressVector = .not. reshape(transpose(mask_stress), [9])
size_reduced = count(mask_stressVector)
if(size_reduced > 0) then
if (size_reduced > 0) then
temp99_real = math_3333to99(rot_BC%rotate(C))
if(debugGeneral) then
print'(/,a)', ' ... updating masked compliance ............................................'
print'(/,a,/,8(9(2x,f12.7,1x)/),9(2x,f12.7,1x))', &
' Stiffness C (load) / GPa =', transpose(temp99_Real)*1.0e-9_pReal
if (debugGeneral) then
print'(/,1x,a)', '... updating masked compliance ............................................'
print'(/,1x,a,/,8(9(2x,f12.7,1x)/),9(2x,f12.7,1x))', &
'Stiffness C (load) / GPa =', transpose(temp99_Real)*1.0e-9_pReal
flush(IO_STDOUT)
endif
@ -711,10 +711,10 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
errmatinv = errmatinv .or. any(dNeq(sTimesC,math_eye(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)/))'
print trim(formatString), ' C * S (load) ', transpose(matmul(c_reduced,s_reduced))
print trim(formatString), ' S (load) ', transpose(s_reduced)
if(errmatinv) error stop 'matrix inversion error'
formatString = '(/,1x,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))'
print trim(formatString), 'C * S (load) ', transpose(matmul(c_reduced,s_reduced))
print trim(formatString), 'S (load) ', transpose(s_reduced)
if (errmatinv) error stop 'matrix inversion error'
endif
temp99_real = reshape(unpack(reshape(s_reduced,[size_reduced**2]),reshape(mask,[81]),0.0_pReal),[9,9])
else
@ -723,9 +723,9 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
utilities_maskedCompliance = math_99to3333(temp99_Real)
if(debugGeneral) then
print'(/,a,/,9(9(2x,f10.5,1x)/),9(2x,f10.5,1x))', &
' Masked Compliance (load) * GPa =', transpose(temp99_Real)*1.0e9_pReal
if (debugGeneral) then
print'(/,1x,a,/,9(9(2x,f10.5,1x)/),9(2x,f10.5,1x))', &
'Masked Compliance (load) * GPa =', transpose(temp99_Real)*1.0e9_pReal
flush(IO_STDOUT)
endif
@ -810,7 +810,7 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
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
print'(/,a)', ' ... evaluating constitutive response ......................................'
print'(/,1x,a)', '... evaluating constitutive response ......................................'
flush(IO_STDOUT)
homogenization_F = reshape(F,[3,3,product(grid(1:2))*grid3]) ! set materialpoint target F to estimated field
@ -824,11 +824,11 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
P = reshape(homogenization_P, [3,3,grid(1),grid(2),grid3])
P_av = sum(sum(sum(P,dim=5),dim=4),dim=3) * wgt
call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
if (debugRotation) print'(/,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
' Piola--Kirchhoff stress (lab) / MPa =', transpose(P_av)*1.e-6_pReal
if(present(rotation_BC)) P_av = rotation_BC%rotate(P_av)
print'(/,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
' Piola--Kirchhoff stress / MPa =', transpose(P_av)*1.e-6_pReal
if (debugRotation) print'(/,1x,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
'Piola--Kirchhoff stress (lab) / MPa =', transpose(P_av)*1.e-6_pReal
if (present(rotation_BC)) P_av = rotation_BC%rotate(P_av)
print'(/,1x,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
'Piola--Kirchhoff stress / MPa =', transpose(P_av)*1.e-6_pReal
flush(IO_STDOUT)
dPdF_max = 0.0_pReal
@ -1017,7 +1017,7 @@ subroutine utilities_updateCoords(F)
call utilities_FFTtensorForward()
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid1Red
if(any([i,j,k+grid3Offset] /= 1)) then
if (any([i,j,k+grid3Offset] /= 1)) then
vectorField_fourier(1:3,i,j,k) = matmul(tensorField_fourier(1:3,1:3,i,j,k),xi2nd(1:3,i,j,k)) &
/ sum(conjg(-xi2nd(1:3,i,j,k))*xi2nd(1:3,i,j,k)) * cmplx(wgt,0.0,pReal)
else
@ -1031,7 +1031,7 @@ subroutine utilities_updateCoords(F)
! average F
if (grid3Offset == 0) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt
call MPI_Bcast(Favg,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
!--------------------------------------------------------------------------------------------------
! pad cell center fluctuations along z-direction (needed when running MPI simulation)
@ -1042,22 +1042,22 @@ subroutine utilities_updateCoords(F)
! send bottom layer to process below
call MPI_Isend(IPfluct_padded(:,:,:,2), c,MPI_DOUBLE,rank_b,0,MPI_COMM_WORLD,request(1),ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call MPI_Irecv(IPfluct_padded(:,:,:,grid3+2),c,MPI_DOUBLE,rank_t,0,MPI_COMM_WORLD,request(2),ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
! send top layer to process above
call MPI_Isend(IPfluct_padded(:,:,:,grid3+1),c,MPI_DOUBLE,rank_t,1,MPI_COMM_WORLD,request(3),ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call MPI_Irecv(IPfluct_padded(:,:,:,1), c,MPI_DOUBLE,rank_b,1,MPI_COMM_WORLD,request(4),ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call MPI_Waitall(4,request,status,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
! ToDo
#else
if(any(status(MPI_ERROR,:) /= 0)) error stop 'MPI error'
if (any(status(MPI_ERROR,:) /= 0)) error stop 'MPI error'
#endif
!--------------------------------------------------------------------------------------------------
@ -1094,10 +1094,10 @@ subroutine utilities_saveReferenceStiffness
fileUnit,ierr
if (worldrank == 0) then
print'(a)', ' writing reference stiffness data required for restart to file'; flush(IO_STDOUT)
print'(/,1x,a)', '... writing reference stiffness data required for restart to file .........'; flush(IO_STDOUT)
open(newunit=fileUnit, file=getSolverJobName()//'.C_ref',&
status='replace',access='stream',action='write',iostat=ierr)
if(ierr /=0) call IO_error(100,ext_msg='could not open file '//getSolverJobName()//'.C_ref')
if (ierr /=0) call IO_error(100,ext_msg='could not open file '//getSolverJobName()//'.C_ref')
write(fileUnit) C_ref
close(fileUnit)
endif

2
src/homogenization.f90
View File

@ -199,7 +199,7 @@ subroutine homogenization_init()
num_homog, &
num_homogGeneric
print'(/,a)', ' <<<+- homogenization init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- homogenization init -+>>>'; flush(IO_STDOUT)
allocate(homogState (size(material_name_homogenization)))

2
src/homogenization_damage.f90
View File

@ -41,7 +41,7 @@ module subroutine damage_init()
integer :: ho,Nmembers
print'(/,a)', ' <<<+- homogenization:damage init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:damage init -+>>>'
configHomogenizations => config_material%get('homogenization')

2
src/homogenization_damage_pass.f90
View File

@ -8,7 +8,7 @@ contains
module subroutine pass_init()
print'(/,a)', ' <<<+- homogenization:damage:pass init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:damage:pass init -+>>>'
end subroutine pass_init

12
src/homogenization_mechanical.f90
View File

@ -68,7 +68,7 @@ module subroutine mechanical_init(num_homog)
class(tNode), pointer :: &
num_homogMech
print'(/,a)', ' <<<+- homogenization:mechanical init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:mechanical init -+>>>'
call material_parseHomogenization2()
@ -114,7 +114,7 @@ module subroutine mechanical_partition(subF,ce)
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
call phase_set_F(Fs(1:3,1:3,co),co,ce)
enddo
end do
end subroutine mechanical_partition
@ -138,7 +138,7 @@ module subroutine mechanical_homogenize(Delta_t,ce)
+ phase_P(co,ce)
homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = homogenization_dPdF(1:3,1:3,1:3,1:3,ce) &
+ phase_mechanical_dPdF(Delta_t,co,ce)
enddo
end do
homogenization_P(1:3,1:3,ce) = homogenization_P(1:3,1:3,ce) &
/ real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
@ -173,11 +173,11 @@ module function mechanical_updateState(subdt,subF,ce) result(doneAndHappy)
dPdFs(:,:,:,:,co) = phase_mechanical_dPdF(subdt,co,ce)
Fs(:,:,co) = phase_F(co,ce)
Ps(:,:,co) = phase_P(co,ce)
enddo
end do
doneAndHappy = RGC_updateState(Ps,Fs,subF,subdt,dPdFs,ce)
else
doneAndHappy = .true.
endif
end if
end function mechanical_updateState
@ -241,7 +241,7 @@ subroutine material_parseHomogenization2()
case default
call IO_error(500,ext_msg=homogMech%get_asString('type'))
end select
enddo
end do
end subroutine material_parseHomogenization2

90
src/homogenization_mechanical_RGC.f90
View File

@ -87,16 +87,16 @@ module subroutine RGC_init(num_homogMech)
homog, &
homogMech
print'(/,a)', ' <<<+- homogenization:mechanical:RGC init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:mechanical:RGC init -+>>>'
print'(a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_RGC_ID)
print'(/,a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_RGC_ID)
flush(IO_STDOUT)
print*, 'D.D. Tjahjanto et al., International Journal of Material Forming 2(1):939–942, 2009'
print*, 'https://doi.org/10.1007/s12289-009-0619-1'//IO_EOL
print'(/,1x,a)', 'D.D. Tjahjanto et al., International Journal of Material Forming 2(1):939–942, 2009'
print'( 1x,a)', 'https://doi.org/10.1007/s12289-009-0619-1'//IO_EOL
print*, 'D.D. Tjahjanto et al., Modelling and Simulation in Materials Science and Engineering 18:015006, 2010'
print*, 'https://doi.org/10.1088/0965-0393/18/1/015006'//IO_EOL
print'(/,1x,a)', 'D.D. Tjahjanto et al., Modelling and Simulation in Materials Science and Engineering 18:015006, 2010'
print'( 1x,a)', 'https://doi.org/10.1088/0965-0393/18/1/015006'//IO_EOL
material_homogenization => config_material%get('homogenization')
@ -186,7 +186,7 @@ module subroutine RGC_init(num_homogMech)
end associate
enddo
end do
end subroutine RGC_init
@ -222,9 +222,9 @@ module subroutine RGC_partitionDeformation(F,avgF,ce)
nVect = interfaceNormal(intFace,ho,en)
forall (i=1:3,j=1:3) &
F(i,j,iGrain) = F(i,j,iGrain) + aVect(i)*nVect(j) ! calculating deformation relaxations due to interface relaxation
enddo
end do
F(1:3,1:3,iGrain) = F(1:3,1:3,iGrain) + avgF ! resulting relaxed deformation gradient
enddo
end do
end associate
@ -257,10 +257,10 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
real(pReal), dimension(:,:), allocatable :: tract,jmatrix,jnverse,smatrix,pmatrix,rmatrix
real(pReal), dimension(:), allocatable :: resid,relax,p_relax,p_resid,drelax
zeroTimeStep: if(dEq0(dt)) then
zeroTimeStep: if (dEq0(dt)) then
doneAndHappy = .true. ! pretend everything is fine and return
return
endif zeroTimeStep
end if zeroTimeStep
ho = material_homogenizationID(ce)
en = material_homogenizationEntry(ce)
@ -319,10 +319,10 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
tract(iNum,i) = tract(iNum,i) + (P(i,j,iGrP) + R(i,j,iGrP) + D(i,j,iGrP))*normP(j) & ! contribution from material stress P, mismatch penalty R, and volume penalty D projected into the interface
+ (P(i,j,iGrN) + R(i,j,iGrN) + D(i,j,iGrN))*normN(j)
resid(i+3*(iNum-1)) = tract(iNum,i) ! translate the local residual into global 1-dimensional residual array
enddo
enddo
end do
end do
enddo
end do
!--------------------------------------------------------------------------------------------------
! convergence check for stress residual
@ -347,7 +347,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
elseif (residMax > num%relMax*stresMax .or. residMax > num%absMax) then ! try to restart when residual blows up exceeding maximum bound
doneAndHappy = [.true.,.false.] ! with direct cut-back
return
endif
end if
!---------------------------------------------------------------------------------------------------
! construct the global Jacobian matrix for updating the global relaxation vector array when
@ -373,11 +373,11 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
do i=1,3; do j=1,3; do k=1,3; do l=1,3
smatrix(3*(iNum-1)+i,3*(iMun-1)+j) = smatrix(3*(iNum-1)+i,3*(iMun-1)+j) &
+ dPdF(i,k,j,l,iGrN)*normN(k)*mornN(l)
enddo;enddo;enddo;enddo
end do;end do;end do;end do
! projecting the material tangent dPdF into the interface
! to obtain the Jacobian matrix contribution of dPdF
endif
enddo
end if
end do
!--------------------------------------------------------------------------------------------------
! identify the right/up/front grain (+|P)
@ -394,10 +394,10 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
do i=1,3; do j=1,3; do k=1,3; do l=1,3
smatrix(3*(iNum-1)+i,3*(iMun-1)+j) = smatrix(3*(iNum-1)+i,3*(iMun-1)+j) &
+ dPdF(i,k,j,l,iGrP)*normP(k)*mornP(l)
enddo;enddo;enddo;enddo
endif
enddo
enddo
end do;end do;end do;end do
end if
end do
end do
!--------------------------------------------------------------------------------------------------
! ... of the stress penalty tangent (mismatch penalty and volume penalty, computed using numerical
@ -443,10 +443,10 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
+ (pR(i,j,iGrN) - R(i,j,iGrN))*normN(j) &
+ (pD(i,j,iGrP) - D(i,j,iGrP))*normP(j) &
+ (pD(i,j,iGrN) - D(i,j,iGrN))*normN(j)
enddo; enddo
enddo
end do; end do
end do
pmatrix(:,ipert) = p_resid/num%pPert
enddo
end do
!--------------------------------------------------------------------------------------------------
@ -455,7 +455,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
do i=1,3*nIntFaceTot
rmatrix(i,i) = num%viscModus*num%viscPower/(num%refRelaxRate*dt)* & ! tangent due to numerical viscosity traction appears
(abs(drelax(i))/(num%refRelaxRate*dt))**(num%viscPower - 1.0_pReal) ! only in the main diagonal term
enddo
end do
!--------------------------------------------------------------------------------------------------
@ -472,7 +472,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
drelax = 0.0_pReal
do i = 1,3*nIntFaceTot;do j = 1,3*nIntFaceTot
drelax(i) = drelax(i) - jnverse(i,j)*resid(j) ! Calculate the correction for the state variable
enddo; enddo
end do; end do
stt%relaxationVector(:,en) = relax + drelax ! Updateing the state variable for the next iteration
if (any(abs(drelax) > num%maxdRelax)) then ! Forcing cutback when the incremental change of relaxation vector becomes too large
doneAndHappy = [.true.,.false.]
@ -481,7 +481,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
print'(a,e15.8)',' due to large relaxation change = ',maxval(abs(drelax))
flush(IO_STDOUT)
!$OMP END CRITICAL (write2out)
endif
end if
end associate
@ -545,9 +545,9 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
do i = 1,3; do j = 1,3
do k = 1,3; do l = 1,3
nDef(i,j) = nDef(i,j) - nVect(k)*gDef(i,l)*math_LeviCivita(j,k,l) ! compute the interface mismatch tensor from the jump of deformation gradient
enddo; enddo
end do; end do
nDefNorm = nDefNorm + nDef(i,j)**2.0_pReal ! compute the norm of the mismatch tensor
enddo; enddo
end do; end do
nDefNorm = max(nDefToler,sqrt(nDefNorm)) ! approximation to zero mismatch if mismatch is zero (singularity)
nMis(abs(intFace(1)),iGrain) = nMis(abs(intFace(1)),iGrain) + nDefNorm ! total amount of mismatch experienced by the grain (at all six interfaces)
@ -560,11 +560,11 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
*cosh(prm%c_alpha*nDefNorm) &
*0.5_pReal*nVect(l)*nDef(i,k)/nDefNorm*math_LeviCivita(k,l,j) &
*tanh(nDefNorm/num%xSmoo)
enddo; enddo;enddo; enddo
enddo interfaceLoop
end do; end do;enddo; end do
end do interfaceLoop
enddo grainLoop
end do grainLoop
end associate
@ -594,7 +594,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
gVol(i) = math_det33(fDef(1:3,1:3,i)) ! compute the volume of individual grains
vDiscrep = vDiscrep - gVol(i)/real(nGrain,pReal) ! calculate the difference/dicrepancy between
! the volume of the cluster and the the total volume of grains
enddo
end do
!----------------------------------------------------------------------------------------------
! calculate the stress and penalty due to volume discrepancy
@ -603,7 +603,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
vPen(:,:,i) = -1.0_pReal/real(nGrain,pReal)*num%volDiscrMod*num%volDiscrPow/num%maxVolDiscr* &
sign((abs(vDiscrep)/num%maxVolDiscr)**(num%volDiscrPow - 1.0),vDiscrep)* &
gVol(i)*transpose(math_inv33(fDef(:,:,i)))
enddo
end do
end subroutine volumePenalty
@ -633,9 +633,9 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
nVect = interfaceNormal([iBase,1,1,1],ho,en)
do i = 1,3; do j = 1,3
surfaceCorrection(iBase) = surfaceCorrection(iBase) + invC(i,j)*nVect(i)*nVect(j) ! compute the component of (the inverse of) the stretch in the direction of the normal
enddo; enddo
end do; end do
surfaceCorrection(iBase) = sqrt(surfaceCorrection(iBase))*detF ! get the surface correction factor (area contraction/enlargement)
enddo
end do
end function surfaceCorrection
@ -690,9 +690,9 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
nVect = interfaceNormal(intFace,ho,en)
forall (i=1:3,j=1:3) &
F(i,j,iGrain) = F(i,j,iGrain) + aVect(i)*nVect(j) ! effective relaxations
enddo
end do
F(1:3,1:3,iGrain) = F(1:3,1:3,iGrain) + avgF ! relaxed deformation gradient
enddo
end do
end associate
@ -727,7 +727,7 @@ module subroutine RGC_results(ho,group)
call results_writeDataset(dst%relaxationrate_avg,group,trim(prm%output(o)), &
'average relaxation rate','m/s')
end select
enddo outputsLoop
end do outputsLoop
end associate
end subroutine RGC_results
@ -756,7 +756,7 @@ pure function relaxationVector(intFace,ho,en)
relaxationVector = stt%relaxationVector((3*iNum-2):(3*iNum),en)
else
relaxationVector = 0.0_pReal
endif
end if
end associate
@ -855,7 +855,7 @@ integer pure function interface4to1(iFace4D, nGDim)
else
interface4to1 = iFace4D(3) + nGDim(2)*(iFace4D(4)-1) &
+ nGDim(2)*nGDim(3)*(iFace4D(2)-1)
endif
end if
case(2)
if ((iFace4D(3) == 0) .or. (iFace4D(3) == nGDim(2))) then
@ -864,7 +864,7 @@ integer pure function interface4to1(iFace4D, nGDim)
interface4to1 = iFace4D(4) + nGDim(3)*(iFace4D(2)-1) &
+ nGDim(3)*nGDim(1)*(iFace4D(3)-1) &
+ (nGDim(1)-1)*nGDim(2)*nGDim(3) ! total # of interfaces normal || e1
endif
end if
case(3)
if ((iFace4D(4) == 0) .or. (iFace4D(4) == nGDim(3))) then
@ -874,7 +874,7 @@ integer pure function interface4to1(iFace4D, nGDim)
+ nGDim(1)*nGDim(2)*(iFace4D(4)-1) &
+ (nGDim(1)-1)*nGDim(2)*nGDim(3) & ! total # of interfaces normal || e1
+ nGDim(1)*(nGDim(2)-1)*nGDim(3) ! total # of interfaces normal || e2
endif
end if
case default
interface4to1 = -1
@ -918,7 +918,7 @@ pure function interface1to4(iFace1D, nGDim)
interface1to4(2) = mod((iFace1D-nIntFace(2)-nIntFace(1)-1),nGDim(1))+1
interface1to4(3) = mod(int(real(iFace1D-nIntFace(2)-nIntFace(1)-1,pReal)/real(nGDim(1),pReal)),nGDim(2))+1
interface1to4(4) = int(real(iFace1D-nIntFace(2)-nIntFace(1)-1,pReal)/real(nGDim(1),pReal)/real(nGDim(2),pReal))+1
endif
end if
end function interface1to4

6
src/homogenization_mechanical_isostrain.f90
View File

@ -17,9 +17,9 @@ module subroutine isostrain_init
ho, &
Nmembers
print'(/,a)', ' <<<+- homogenization:mechanical:isostrain init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:mechanical:isostrain init -+>>>'
print'(a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)
print'(/,a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)
flush(IO_STDOUT)
do ho = 1, size(homogenization_type)
@ -30,7 +30,7 @@ module subroutine isostrain_init
allocate(homogState(ho)%state0(0,Nmembers))
allocate(homogState(ho)%state (0,Nmembers))
enddo
end do
end subroutine isostrain_init

10
src/homogenization_mechanical_pass.f90
View File

@ -17,15 +17,15 @@ module subroutine pass_init
ho, &
Nmembers
print'(/,a)', ' <<<+- homogenization:mechanical:pass init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:mechanical:pass init -+>>>'
print'(a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_NONE_ID)
print'(/,a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_NONE_ID)
flush(IO_STDOUT)
do ho = 1, size(homogenization_type)
if(homogenization_type(ho) /= HOMOGENIZATION_NONE_ID) cycle
if (homogenization_type(ho) /= HOMOGENIZATION_NONE_ID) cycle
if(homogenization_Nconstituents(ho) /= 1) &
if (homogenization_Nconstituents(ho) /= 1) &
call IO_error(211,ext_msg='N_constituents (pass)')
Nmembers = count(material_homogenizationID == ho)
@ -33,7 +33,7 @@ module subroutine pass_init
allocate(homogState(ho)%state0(0,Nmembers))
allocate(homogState(ho)%state (0,Nmembers))
enddo
end do
end subroutine pass_init

16
src/homogenization_thermal.f90
View File

@ -44,7 +44,7 @@ module subroutine thermal_init()
integer :: ho
print'(/,a)', ' <<<+- homogenization:thermal init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:thermal init -+>>>'
configHomogenizations => config_material%get('homogenization')
@ -65,9 +65,9 @@ module subroutine thermal_init()
#endif
else
prm%output = emptyStringArray
endif
end if
end associate
enddo
end do
call pass_init()
@ -89,7 +89,7 @@ module subroutine thermal_partition(ce)
dot_T = current(material_homogenizationID(ce))%dot_T(material_homogenizationEntry(ce))
do co = 1, homogenization_Nconstituents(material_homogenizationID(ce))
call phase_thermal_setField(T,dot_T,co,ce)
enddo
end do
end subroutine thermal_partition
@ -108,7 +108,7 @@ module function homogenization_mu_T(ce) result(mu)
mu = phase_mu_T(1,ce)
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
mu = mu + phase_mu_T(co,ce)
enddo
end do
mu = mu / real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
@ -129,7 +129,7 @@ module function homogenization_K_T(ce) result(K)
K = phase_K_T(1,ce)
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
K = K + phase_K_T(co,ce)
enddo
end do
K = K / real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
@ -150,7 +150,7 @@ module function homogenization_f_T(ce) result(f)
f = phase_f_T(material_phaseID(1,ce),material_phaseEntry(1,ce))
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
f = f + phase_f_T(material_phaseID(co,ce),material_phaseEntry(co,ce))
enddo
end do
f = f/real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
@ -189,7 +189,7 @@ module subroutine thermal_results(ho,group)
case('T')
call results_writeDataset(current(ho)%T,group,'T','temperature','K')
end select
enddo outputsLoop
end do outputsLoop
end associate
end subroutine thermal_results

2
src/homogenization_thermal_pass.f90
View File

@ -8,7 +8,7 @@ contains
module subroutine pass_init()
print'(/,a)', ' <<<+- homogenization:thermal:pass init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:thermal:pass init -+>>>'
end subroutine pass_init

2
src/lattice.f90
View File

@ -409,7 +409,7 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine lattice_init
print'(/,a)', ' <<<+- lattice init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- lattice init -+>>>'; flush(IO_STDOUT)
call selfTest

26
src/material.f90
View File

@ -63,11 +63,11 @@ subroutine material_init(restart)
logical, intent(in) :: restart
print'(/,a)', ' <<<+- material init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- material init -+>>>'; flush(IO_STDOUT)
call parse
print*, 'parsed material.yaml'
print'(/,1x,a)', 'parsed material.yaml'
if (.not. restart) then
@ -75,7 +75,7 @@ subroutine material_init(restart)
call results_mapping_phase(material_phaseID,material_phaseEntry,material_name_phase)
call results_mapping_homogenization(material_homogenizationID,material_homogenizationEntry,material_name_homogenization)
call results_closeJobFile
endif
end if
end subroutine material_init
@ -115,7 +115,7 @@ subroutine parse()
do h=1, homogenizations%length
homogenization => homogenizations%get(h)
homogenization_Nconstituents(h) = homogenization%get_asInt('N_constituents')
enddo
end do
homogenization_maxNconstituents = maxval(homogenization_Nconstituents)
allocate(counterPhase(phases%length),source=0)
@ -139,7 +139,7 @@ subroutine parse()
material_homogenizationID(ce) = homogenizations%getIndex(material%get_asString('homogenization'))
counterHomogenization(material_homogenizationID(ce)) = counterHomogenization(material_homogenizationID(ce)) + 1
material_homogenizationEntry(ce) = counterHomogenization(material_homogenizationID(ce))
enddo
end do
frac = 0.0_pReal
do co = 1, constituents%length
@ -153,12 +153,12 @@ subroutine parse()
material_phaseMemberAt(co,ip,el) = counterPhase(material_phaseAt(co,el))
material_phaseEntry(co,ce) = counterPhase(material_phaseAt(co,el))
material_phaseID(co,ce) = material_phaseAt(co,el)
enddo
end do
enddo
end do
if (dNeq(frac,1.0_pReal,1.e-12_pReal)) call IO_error(153,ext_msg='constituent')
enddo
end do
allocate(material_O_0(materials%length))
allocate(material_F_i_0(materials%length))
@ -191,15 +191,15 @@ subroutine sanityCheck(materials,homogenizations)
constituents
integer :: m
if(maxval(discretization_materialAt) > materials%length) &
if (maxval(discretization_materialAt) > materials%length) &
call IO_error(155,ext_msg='More materials requested than found in material.yaml')
do m = 1, materials%length
material => materials%get(m)
constituents => material%get('constituents')
homogenization => homogenizations%get(material%get_asString('homogenization'))
if(constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
enddo
if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
end do
end subroutine sanityCheck
@ -220,12 +220,12 @@ function getKeys(dict)
do i=1, dict%length
temp(i) = dict%getKey(i)
l = max(len_trim(temp(i)),l)
enddo
end do
allocate(character(l)::getKeys(dict%length))
do i=1, dict%length
getKeys(i) = trim(temp(i))
enddo
end do
end function getKeys

8
src/math.f90
View File

@ -91,7 +91,7 @@ subroutine math_init
class(tNode), pointer :: &
num_generic
print'(/,a)', ' <<<+- math init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- math init -+>>>'; flush(IO_STDOUT)
num_generic => config_numerics%get('generic',defaultVal=emptyDict)
randomSeed = num_generic%get_asInt('random_seed', defaultVal = 0)
@ -109,9 +109,9 @@ subroutine math_init
call random_seed(put = randInit)
call random_number(randTest)
print'(a,i2)', ' size of random seed: ', randSize
print'(a,i0)', ' value of random seed: ', randInit(1)
print'(a,4(/,26x,f17.14),/)', ' start of random sequence: ', randTest
print'(/,a,i2)', ' size of random seed: ', randSize
print'( a,i0)', ' value of random seed: ', randInit(1)
print'( a,4(/,26x,f17.14),/)', ' start of random sequence: ', randTest
call random_seed(put = randInit)

88
src/mesh/DAMASK_mesh.f90
View File

@ -86,7 +86,7 @@ program DAMASK_mesh
!--------------------------------------------------------------------------------------------------
! init DAMASK (all modules)
call CPFEM_initAll
print'(/,a)', ' <<<+- DAMASK_mesh init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- DAMASK_mesh init -+>>>'; flush(IO_STDOUT)
!---------------------------------------------------------------------
! reading field information from numerics file and do sanity checks
@ -115,16 +115,16 @@ program DAMASK_mesh
case('$Loadcase')
N_def = N_def + 1
end select
enddo ! count all identifiers to allocate memory and do sanity check
enddo
end do ! count all identifiers to allocate memory and do sanity check
end do
if(N_def < 1) call IO_error(error_ID = 837)
if (N_def < 1) call IO_error(error_ID = 837)
allocate(loadCases(N_def))
do i = 1, size(loadCases)
allocate(loadCases(i)%fieldBC(1))
loadCases(i)%fieldBC(1)%ID = FIELD_MECH_ID
enddo
end do
do i = 1, size(loadCases)
loadCases(i)%fieldBC(1)%nComponents = dimPlex !< X, Y (, Z) displacements
@ -138,12 +138,12 @@ program DAMASK_mesh
case (3)
loadCases(i)%fieldBC(1)%componentBC(component)%ID = COMPONENT_MECH_Z_ID
end select
enddo
end do
do component = 1, loadCases(i)%fieldBC(1)%nComponents
allocate(loadCases(i)%fieldBC(1)%componentBC(component)%Value(mesh_Nboundaries), source = 0.0_pReal)
allocate(loadCases(i)%fieldBC(1)%componentBC(component)%Mask (mesh_Nboundaries), source = .false.)
enddo
enddo
end do
end do
!--------------------------------------------------------------------------------------------------
! reading the load case and assign values to the allocated data structure
@ -163,7 +163,7 @@ program DAMASK_mesh
currentFaceSet = -1
do faceSet = 1, mesh_Nboundaries
if (mesh_boundaries(faceSet) == currentFace) currentFaceSet = faceSet
enddo
end do
if (currentFaceSet < 0) call IO_error(error_ID = 837, ext_msg = 'invalid BC')
case('t')
loadCases(currentLoadCase)%time = IO_floatValue(line,chunkPos,i+1)
@ -192,11 +192,11 @@ program DAMASK_mesh
.true.
loadCases(currentLoadCase)%fieldBC(1)%componentBC(component)%Value(currentFaceSet) = &
IO_floatValue(line,chunkPos,i+1)
endif
enddo
end if
end do
end select
enddo
enddo
end do
end do
!--------------------------------------------------------------------------------------------------
! consistency checks and output of load case
@ -204,28 +204,28 @@ program DAMASK_mesh
errorID = 0
checkLoadcases: do currentLoadCase = 1, size(loadCases)
write (loadcase_string, '(i0)' ) currentLoadCase
print'(a,i0)', ' load case: ', currentLoadCase
print'(/,1x,a,i0)', 'load case: ', currentLoadCase
if (.not. loadCases(currentLoadCase)%followFormerTrajectory) &
print'(a)', ' drop guessing along trajectory'
print'(a)', ' Field '//trim(FIELD_MECH_label)
print'(2x,a)', 'drop guessing along trajectory'
print'(2x,a)', 'Field '//trim(FIELD_MECH_label)
do faceSet = 1, mesh_Nboundaries
do component = 1, loadCases(currentLoadCase)%fieldBC(1)%nComponents
if (loadCases(currentLoadCase)%fieldBC(1)%componentBC(component)%Mask(faceSet)) &
print'(a,i2,a,i2,a,f12.7)', ' Face ', mesh_boundaries(faceSet), &
' Component ', component, &
' Value ', loadCases(currentLoadCase)%fieldBC(1)% &
componentBC(component)%Value(faceSet)
enddo
enddo
print'(a,f12.6)', ' time: ', loadCases(currentLoadCase)%time
print'(a,i2,a,i2,a,f12.7)', &
' Face ', mesh_boundaries(faceSet), &
' Component ', component, &
' Value ', loadCases(currentLoadCase)%fieldBC(1)%componentBC(component)%Value(faceSet)
end do
end do
print'(2x,a,f12.6)', 'time: ', loadCases(currentLoadCase)%time
if (loadCases(currentLoadCase)%incs < 1) errorID = 835 ! non-positive incs count
print'(a,i5)', ' increments: ', loadCases(currentLoadCase)%incs
print'(2x,a,i5)', 'increments: ', loadCases(currentLoadCase)%incs
if (loadCases(currentLoadCase)%outputfrequency < 1) errorID = 836 ! non-positive result frequency
print'(a,i5)', ' output frequency: ', &
print'(2x,a,i5)', 'output frequency: ', &
loadCases(currentLoadCase)%outputfrequency
if (errorID > 0) call IO_error(error_ID = errorID, ext_msg = loadcase_string) ! exit with error message
enddo checkLoadcases
end do checkLoadcases
!--------------------------------------------------------------------------------------------------
! doing initialization depending on active solvers
@ -235,9 +235,9 @@ program DAMASK_mesh
if (worldrank == 0) then
open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE')
write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded' ! statistics file
endif
end if
print'(/,a)', ' ... writing initial configuration to file ........................'
print'(/,1x,a)', '... writing initial configuration to file .................................'
flush(IO_STDOUT)
call CPFEM_results(0,0.0_pReal)
@ -262,7 +262,7 @@ program DAMASK_mesh
!--------------------------------------------------------------------------------------------------
! report begin of new step
print'(/,a)', ' ###########################################################################'
print'(/,1x,a)', '###########################################################################'
print'(1x,a,es12.5,6(a,i0))',&
'Time', time, &
's: Increment ', inc, '/', loadCases(currentLoadCase)%incs,&
@ -281,60 +281,60 @@ program DAMASK_mesh
stagIterate = .true.
do while (stagIterate)
solres(1) = FEM_mechanical_solution(incInfo,timeinc,timeIncOld,loadCases(currentLoadCase)%fieldBC(1))
if(.not. solres(1)%converged) exit
if (.not. solres(1)%converged) exit
stagIter = stagIter + 1
stagIterate = stagIter < stagItMax &
.and. all(solres(:)%converged) &
.and. .not. all(solres(:)%stagConverged) ! stationary with respect to staggered iteration
enddo
end do
! check solution
cutBack = .False.
if(.not. all(solres(:)%converged .and. solres(:)%stagConverged)) then ! no solution found
if (.not. all(solres(:)%converged .and. solres(:)%stagConverged)) then ! no solution found
if (cutBackLevel < maxCutBack) then ! do cut back
cutBack = .True.
stepFraction = (stepFraction - 1) * subStepFactor ! adjust to new denominator
cutBackLevel = cutBackLevel + 1
time = time - timeinc ! rewind time
timeinc = timeinc/2.0_pReal
print'(/,a)', ' cutting back'
print'(/,1x,a)', 'cutting back'
else ! default behavior, exit if spectral solver does not converge
if (worldrank == 0) close(statUnit)
call IO_error(950)
endif
end if
else
guess = .true. ! start guessing after first converged (sub)inc
timeIncOld = timeinc
endif
end if
if (.not. cutBack .and. worldrank == 0) &
write(statUnit,*) totalIncsCounter, time, cutBackLevel, &
solres%converged, solres%iterationsNeeded ! write statistics about accepted solution
enddo subStepLooping
end do subStepLooping
cutBackLevel = max(0, cutBackLevel - 1) ! try half number of subincs next inc
if (all(solres(:)%converged)) then
print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' converged'
print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' converged'
else
print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' NOT converged'
endif; flush(IO_STDOUT)
print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' NOT converged'
end if; flush(IO_STDOUT)
if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0) then ! at output frequency
print'(/,a)', ' ... writing results to file ......................................'
print'(/,1x,a)', '... writing results to file ...............................................'
call FEM_mechanical_updateCoords
call CPFEM_results(totalIncsCounter,time)
endif
end if
enddo incLooping
end do incLooping
enddo loadCaseLooping
end do loadCaseLooping
!--------------------------------------------------------------------------------------------------
! report summary of whole calculation
print'(/,a)', ' ###########################################################################'
print'(/,1x,a)', '###########################################################################'
if (worldrank == 0) close(statUnit)
call quit(0) ! no complains ;)

6
src/mesh/FEM_quadrature.f90
View File

@ -41,10 +41,10 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine FEM_quadrature_init()
print'(/,a)', ' <<<+- FEM_quadrature init -+>>>'; flush(6)
print'(/,1x,a)', '<<<+- FEM_quadrature init -+>>>'; flush(6)
print*, 'L. Zhang et al., Journal of Computational Mathematics 27(1):89-96, 2009'
print*, 'https://www.jstor.org/stable/43693493'
print'(/,1x,a)', 'L. Zhang et al., Journal of Computational Mathematics 27(1):89-96, 2009'
print'( 1x,a)', 'https://www.jstor.org/stable/43693493'
!--------------------------------------------------------------------------------------------------
! 2D linear

11
src/mesh/FEM_utilities.f90
View File

@ -96,7 +96,7 @@ subroutine FEM_utilities_init
logical :: debugPETSc !< use some in debug defined options for more verbose PETSc solution
print'(/,a)', ' <<<+- FEM_utilities init -+>>>'
print'(/,1x,a)', '<<<+- FEM_utilities init -+>>>'
num_mesh => config_numerics%get('mesh',defaultVal=emptyDict)
@ -111,10 +111,10 @@ subroutine FEM_utilities_init
debug_mesh => config_debug%get('mesh',defaultVal=emptyList)
debugPETSc = debug_mesh%contains('PETSc')
if(debugPETSc) print'(3(/,a),/)', &
' Initializing PETSc with debug options: ', &
if(debugPETSc) print'(3(/,1x,a),/)', &
'Initializing PETSc with debug options: ', &
trim(PETScDebug), &
' add more using the "PETSc_options" keyword in numerics.yaml'
'add more using the "PETSc_options" keyword in numerics.yaml'
flush(IO_STDOUT)
call PetscOptionsClear(PETSC_NULL_OPTIONS,ierr)
CHKERRQ(ierr)
@ -149,8 +149,7 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
PetscErrorCode :: ierr
print'(/,a)', ' ... evaluating constitutive response ......................................'
print'(/,1x,a)', '... evaluating constitutive response ......................................'
call homogenization_mechanical_response(timeinc,[1,mesh_maxNips],[1,mesh_NcpElems]) ! calculate P field
if (.not. terminallyIll) &

17
src/mesh/discretization_mesh.f90
View File

@ -51,7 +51,7 @@ module discretization_mesh
real(pReal), pointer, dimension(:) :: &
mesh_node0_temp
real(pReal), dimension(:,:,:), allocatable :: &
mesh_ipCoordinates !< IP x,y,z coordinates (after deformation!)
@ -88,7 +88,7 @@ subroutine discretization_mesh_init(restart)
integer :: p_i !< integration order (quadrature rule)
type(tvec) :: coords_node0
print'(/,a)', ' <<<+- discretization_mesh init -+>>>'
print'(/,1x,a)', '<<<+- discretization_mesh init -+>>>'
!--------------------------------------------------------------------------------
! read numerics parameter
@ -106,6 +106,7 @@ subroutine discretization_mesh_init(restart)
CHKERRQ(ierr)
call DMGetStratumSize(globalMesh,'depth',dimPlex,mesh_NcpElemsGlobal,ierr)
CHKERRQ(ierr)
print'()'
call DMView(globalMesh, PETSC_VIEWER_STDOUT_WORLD,ierr)
CHKERRQ(ierr)
@ -173,7 +174,7 @@ subroutine discretization_mesh_init(restart)
reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]), &
mesh_node0)
call writeGeometry(reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]),mesh_node0)
call writeGeometry(reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]),mesh_node0)
end subroutine discretization_mesh_init
@ -249,18 +250,18 @@ subroutine writeGeometry(coordinates_points,coordinates_nodes)
real(pReal), dimension(:,:), intent(in) :: &
coordinates_nodes, &
coordinates_points
call results_openJobFile
call results_closeGroup(results_addGroup('geometry'))
call results_writeDataset(coordinates_nodes,'geometry','x_n', &
'initial coordinates of the nodes','m')
call results_writeDataset(coordinates_points,'geometry','x_p', &
'initial coordinates of the materialpoints (cell centers)','m')
call results_closeJobFile
end subroutine writeGeometry
end module discretization_mesh

26
src/mesh/mesh_mech_FEM.f90
View File

@ -48,9 +48,9 @@ module mesh_mechanical_FEM
real(pReal) :: &
eps_struct_atol, & !< absolute tolerance for mechanical equilibrium
eps_struct_rtol !< relative tolerance for mechanical equilibrium
end type tNumerics
end type tNumerics
type(tNumerics), private :: num
type(tNumerics), private :: num
!--------------------------------------------------------------------------------------------------
! PETSc data
SNES :: mechanical_snes
@ -112,8 +112,8 @@ subroutine FEM_mechanical_init(fieldBC)
real(pReal), dimension(3,3) :: devNull
class(tNode), pointer :: &
num_mesh
print'(/,a)', ' <<<+- FEM_mech init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- FEM_mech init -+>>>'; flush(IO_STDOUT)
!-----------------------------------------------------------------------------
! read numerical parametes and do sanity checks
@ -123,7 +123,7 @@ subroutine FEM_mechanical_init(fieldBC)
num%BBarStabilisation = num_mesh%get_asBool('bbarstabilisation',defaultVal = .false.)
num%eps_struct_atol = num_mesh%get_asFloat('eps_struct_atol', defaultVal = 1.0e-10_pReal)
num%eps_struct_rtol = num_mesh%get_asFloat('eps_struct_rtol', defaultVal = 1.0e-4_pReal)
if (num%itmax <= 1) call IO_error(301,ext_msg='itmax')
if (num%eps_struct_rtol <= 0.0_pReal) call IO_error(301,ext_msg='eps_struct_rtol')
if (num%eps_struct_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_struct_atol')
@ -302,7 +302,7 @@ type(tSolutionState) function FEM_mechanical_solution( &
CHKERRQ(ierr)
endif
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end function FEM_mechanical_solution
@ -362,7 +362,7 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
!--------------------------------------------------------------------------------------------------
! evaluate field derivatives
do cell = cellStart, cellEnd-1 !< loop over all elements
call PetscSectionGetNumFields(section,numFields,ierr)
CHKERRQ(ierr)
call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr) !< get Dofs belonging to element
@ -663,8 +663,8 @@ subroutine FEM_mechanical_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reaso
print'(/,1x,a,a,i0,a,i0,f0.3)', trim(incInfo), &
' @ Iteration ',PETScIter,' mechanical residual norm = ', &
int(fnorm/divTol),fnorm/divTol-int(fnorm/divTol)
print'(/,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
' Piola--Kirchhoff stress / MPa =',transpose(P_av)*1.e-6_pReal
print'(/,1x,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
'Piola--Kirchhoff stress / MPa =',transpose(P_av)*1.e-6_pReal
flush(IO_STDOUT)
end subroutine FEM_mechanical_converged
@ -679,7 +679,7 @@ subroutine FEM_mechanical_updateCoords()
nodeCoords_linear !< nodal coordinates (dimPlex*Nnodes)
real(pReal), pointer, dimension(:,:) :: &
nodeCoords !< nodal coordinates (3,Nnodes)
real(pReal), pointer, dimension(:,:,:) :: &
real(pReal), pointer, dimension(:,:,:) :: &
ipCoords !< ip coordinates (3,nQuadrature,mesh_NcpElems)
integer :: &
@ -720,7 +720,7 @@ subroutine FEM_mechanical_updateCoords()
call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
call PetscDSGetTabulation(mechQuad,0,basisField,basisFieldDer,ierr); CHKERRQ(ierr)
allocate(ipCoords(3,nQuadrature,mesh_NcpElems),source=0.0_pReal)
do c=cellStart,cellEnd-1
do c=cellStart,cellEnd-1
qOffset=0
call DMPlexVecGetClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr) !< get nodal coordinates of each element
do qPt=0,nQuadrature-1
@ -737,8 +737,8 @@ subroutine FEM_mechanical_updateCoords()
enddo
enddo
enddo
call DMPlexVecRestoreClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr)
end do
call DMPlexVecRestoreClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr)
end do
call discretization_setIPcoords(reshape(ipCoords,[3,mesh_NcpElems*nQuadrature]))
call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)

10
src/parallelization.f90
View File

@ -76,11 +76,11 @@ subroutine parallelization_init
call MPI_Comm_rank(MPI_COMM_WORLD,worldrank,err)
if (err /= 0) error stop 'Could not determine worldrank'
if (worldrank == 0) print'(/,a)', ' <<<+- parallelization init -+>>>'
if (worldrank == 0) print'(/,1x,a)', '<<<+- parallelization init -+>>>'
call MPI_Comm_size(MPI_COMM_WORLD,worldsize,err)
if (err /= 0) error stop 'Could not determine worldsize'
if (worldrank == 0) print'(a,i3)', ' MPI processes: ',worldsize
if (worldrank == 0) print'(/,1x,a,i3)', 'MPI processes: ',worldsize
call MPI_Type_size(MPI_INTEGER,typeSize,err)
if (err /= 0) error stop 'Could not determine MPI integer size'
@ -97,16 +97,16 @@ subroutine parallelization_init
!$ call get_environment_variable(name='OMP_NUM_THREADS',value=NumThreadsString,STATUS=got_env)
!$ if(got_env /= 0) then
!$ print*, 'Could not get $OMP_NUM_THREADS, using default'
!$ print'(1x,a)', 'Could not get $OMP_NUM_THREADS, using default'
!$ OMP_NUM_THREADS = 4_pI32
!$ else
!$ read(NumThreadsString,'(i6)') OMP_NUM_THREADS
!$ if (OMP_NUM_THREADS < 1_pI32) then
!$ print*, 'Invalid OMP_NUM_THREADS: "'//trim(NumThreadsString)//'", using default'
!$ print'(1x,a)', 'Invalid OMP_NUM_THREADS: "'//trim(NumThreadsString)//'", using default'
!$ OMP_NUM_THREADS = 4_pI32
!$ endif
!$ endif
!$ print'(a,i2)', ' OMP_NUM_THREADS: ',OMP_NUM_THREADS
!$ print'(1x,a,1x,i2)', 'OMP_NUM_THREADS:',OMP_NUM_THREADS
!$ call omp_set_num_threads(OMP_NUM_THREADS)
end subroutine parallelization_init

52
src/phase.f90
View File

@ -343,7 +343,7 @@ subroutine phase_init
phase
print'(/,a)', ' <<<+- phase init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase init -+>>>'; flush(IO_STDOUT)
debug_constitutive => config_debug%get('phase', defaultVal=emptyList)
debugConstitutive%basic = debug_constitutive%contains('basic')
@ -371,20 +371,20 @@ subroutine phase_init
phase_cOverA(ph) = phase%get_asFloat('c/a')
phase_rho(ph) = phase%get_asFloat('rho',defaultVal=0.0_pReal)
allocate(phase_O_0(ph)%data(count(material_phaseID==ph)))
enddo
end do
do ce = 1, size(material_phaseID,2)
ma = discretization_materialAt((ce-1)/discretization_nIPs+1)
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
ph = material_phaseID(co,ce)
phase_O_0(ph)%data(material_phaseEntry(co,ce)) = material_O_0(ma)%data(co)
enddo
enddo
end do
end do
allocate(phase_O(phases%length))
do ph = 1,phases%length
phase_O(ph)%data = phase_O_0(ph)%data
enddo
end do
call mechanical_init(phases)
call damage_init
@ -471,7 +471,7 @@ subroutine phase_results()
call mechanical_results(group,ph)
call damage_results(group,ph)
enddo
end do
end subroutine phase_results
@ -495,7 +495,7 @@ subroutine crystallite_init()
phases
print'(/,a)', ' <<<+- crystallite init -+>>>'
print'(/,1x,a)', '<<<+- crystallite init -+>>>'
cMax = homogenization_maxNconstituents
iMax = discretization_nIPs
@ -515,28 +515,28 @@ subroutine crystallite_init()
num%nState = num_crystallite%get_asInt ('nState', defaultVal=20)
num%nStress = num_crystallite%get_asInt ('nStress', defaultVal=40)
if(num%subStepMinCryst <= 0.0_pReal) call IO_error(301,ext_msg='subStepMinCryst')
if(num%subStepSizeCryst <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeCryst')
if(num%stepIncreaseCryst <= 0.0_pReal) call IO_error(301,ext_msg='stepIncreaseCryst')
if (num%subStepMinCryst <= 0.0_pReal) call IO_error(301,ext_msg='subStepMinCryst')
if (num%subStepSizeCryst <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeCryst')
if (num%stepIncreaseCryst <= 0.0_pReal) call IO_error(301,ext_msg='stepIncreaseCryst')
if(num%subStepSizeLp <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLp')
if(num%subStepSizeLi <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLi')
if (num%subStepSizeLp <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLp')
if (num%subStepSizeLi <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLi')
if(num%rtol_crystalliteState <= 0.0_pReal) call IO_error(301,ext_msg='rtol_crystalliteState')
if(num%rtol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='rtol_crystalliteStress')
if(num%atol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='atol_crystalliteStress')
if (num%rtol_crystalliteState <= 0.0_pReal) call IO_error(301,ext_msg='rtol_crystalliteState')
if (num%rtol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='rtol_crystalliteStress')
if (num%atol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='atol_crystalliteStress')
if(num%iJacoLpresiduum < 1) call IO_error(301,ext_msg='iJacoLpresiduum')
if (num%iJacoLpresiduum < 1) call IO_error(301,ext_msg='iJacoLpresiduum')
if(num%nState < 1) call IO_error(301,ext_msg='nState')
if(num%nStress< 1) call IO_error(301,ext_msg='nStress')
if (num%nState < 1) call IO_error(301,ext_msg='nState')
if (num%nStress< 1) call IO_error(301,ext_msg='nStress')
phases => config_material%get('phase')
print'(a42,1x,i10)', ' # of elements: ', eMax
print'(a42,1x,i10)', ' # of integration points/element: ', iMax
print'(a42,1x,i10)', 'max # of constituents/integration point: ', cMax
print'(/,a42,1x,i10)', ' # of elements: ', eMax
print'( a42,1x,i10)', ' # of integration points/element: ', iMax
print'( a42,1x,i10)', 'max # of constituents/integration point: ', cMax
flush(IO_STDOUT)
@ -547,9 +547,9 @@ subroutine crystallite_init()
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
call crystallite_orientations(co,ip,el)
call plastic_dependentState(co,ip,el) ! update dependent state variables to be consistent with basic states
enddo
enddo
enddo
end do
end do
end do
!$OMP END PARALLEL DO
@ -642,7 +642,7 @@ subroutine phase_restartWrite(fileHandle)
call HDF5_closeGroup(groupHandle(2))
enddo
end do
call HDF5_closeGroup(groupHandle(1))
@ -670,7 +670,7 @@ subroutine phase_restartRead(fileHandle)
call HDF5_closeGroup(groupHandle(2))
enddo
end do
call HDF5_closeGroup(groupHandle(1))

38
src/phase_damage.f90
View File

@ -83,7 +83,7 @@ module subroutine damage_init
source
logical:: damage_active
print'(/,a)', ' <<<+- phase:damage init -+>>>'
print'(/,1x,a)', '<<<+- phase:damage init -+>>>'
phases => config_material%get('phase')
@ -108,16 +108,16 @@ module subroutine damage_init
param(ph)%D(1,1) = source%get_asFloat('D_11')
if (any(phase_lattice(ph) == ['hP','tI'])) param(ph)%D(3,3) = source%get_asFloat('D_33')
param(ph)%D = lattice_symmetrize_33(param(ph)%D,phase_lattice(ph))
endif
end if
enddo
end do
allocate(phase_damage(phases%length), source = DAMAGE_UNDEFINED_ID)
if (damage_active) then
where(isobrittle_init() ) phase_damage = DAMAGE_ISOBRITTLE_ID
where(anisobrittle_init()) phase_damage = DAMAGE_ANISOBRITTLE_ID
endif
end if
phase_damage_maxSizeDotState = maxval(damageState%sizeDotState)
@ -181,7 +181,7 @@ module subroutine damage_restore(ce)
if (damageState(material_phaseID(co,ce))%sizeState > 0) &
damageState(material_phaseID(co,ce))%state( :,material_phaseEntry(co,ce)) = &
damageState(material_phaseID(co,ce))%state0(:,material_phaseEntry(co,ce))
enddo
end do
end subroutine damage_restore
@ -242,11 +242,11 @@ function integrateDamageState(Delta_t,ph,en) result(broken)
if (damageState(ph)%sizeState == 0) then
broken = .false.
return
endif
end if
converged_ = .true.
broken = phase_damage_collectDotState(ph,en)
if(broken) return
if (broken) return
size_so = damageState(ph)%sizeDotState
damageState(ph)%state(1:size_so,en) = damageState(ph)%state0 (1:size_so,en) &
@ -255,11 +255,11 @@ function integrateDamageState(Delta_t,ph,en) result(broken)
iteration: do NiterationState = 1, num%nState
if(nIterationState > 1) source_dotState(1:size_so,2) = source_dotState(1:size_so,1)
if (nIterationState > 1) source_dotState(1:size_so,2) = source_dotState(1:size_so,1)
source_dotState(1:size_so,1) = damageState(ph)%dotState(:,en)
broken = phase_damage_collectDotState(ph,en)
if(broken) exit iteration
if (broken) exit iteration
zeta = damper(damageState(ph)%dotState(:,en),source_dotState(1:size_so,1),source_dotState(1:size_so,2))
@ -274,12 +274,12 @@ function integrateDamageState(Delta_t,ph,en) result(broken)
damageState(ph)%atol(1:size_so))
if(converged_) then
if (converged_) then
broken = phase_damage_deltaState(mechanical_F_e(ph,en),ph,en)
exit iteration
endif
end if
enddo iteration
end do iteration
broken = broken .or. .not. converged_
@ -302,7 +302,7 @@ function integrateDamageState(Delta_t,ph,en) result(broken)
damper = 0.75_pReal + 0.25_pReal * tanh(2.0_pReal + 4.0_pReal * dot_prod12 / dot_prod22)
else
damper = 1.0_pReal
endif
end if
end function damper
@ -358,7 +358,7 @@ function phase_damage_collectDotState(ph,en) result(broken)
broken = broken .or. any(IEEE_is_NaN(damageState(ph)%dotState(:,en)))
endif
end if
end function phase_damage_collectDotState
@ -385,7 +385,7 @@ module function phase_K_phi(co,ce) result(K)
integer, intent(in) :: co, ce
real(pReal), dimension(3,3) :: K
real(pReal), parameter :: l = 1.0_pReal
K = crystallite_push33ToRef(co,ce,param(material_phaseID(co,ce))%D) &
* l**2.0_pReal
@ -419,12 +419,12 @@ function phase_damage_deltaState(Fe, ph, en) result(broken)
case (DAMAGE_ISOBRITTLE_ID) sourceType
call isobrittle_deltaState(phase_homogenizedC(ph,en), Fe, ph,en)
broken = any(IEEE_is_NaN(damageState(ph)%deltaState(:,en)))
if(.not. broken) then
if (.not. broken) then
myOffset = damageState(ph)%offsetDeltaState
mySize = damageState(ph)%sizeDeltaState
damageState(ph)%state(myOffset + 1: myOffset + mySize,en) = &
damageState(ph)%state(myOffset + 1: myOffset + mySize,en) + damageState(ph)%deltaState(1:mySize,en)
endif
end if
end select sourceType
@ -454,7 +454,7 @@ function source_active(source_label) result(active_source)
sources => phase%get('damage',defaultVal=emptyList)
src => sources%get(1)
active_source(ph) = src%get_asString('type',defaultVal = 'x') == source_label
enddo
end do
end function source_active
@ -497,7 +497,7 @@ module subroutine damage_forward()
do ph = 1, size(damageState)
if (damageState(ph)%sizeState > 0) &
damageState(ph)%state0 = damageState(ph)%state
enddo
end do
end subroutine damage_forward

26
src/phase_damage_anisobrittle.f90
View File

@ -46,10 +46,10 @@ module function anisobrittle_init() result(mySources)
mySources = source_active('anisobrittle')
if(count(mySources) == 0) return
if (count(mySources) == 0) return
print'(/,a)', ' <<<+- phase:damage:anisobrittle init -+>>>'
print'(a,i0)', ' # phases: ',count(mySources); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:damage:anisobrittle init -+>>>'
print'(/,a,i0)', ' # phases: ',count(mySources); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -57,7 +57,7 @@ module function anisobrittle_init() result(mySources)
do ph = 1, phases%length
if(mySources(ph)) then
if (mySources(ph)) then
phase => phases%get(ph)
sources => phase%get('damage')
@ -94,14 +94,14 @@ module function anisobrittle_init() result(mySources)
Nmembers = count(material_phaseID==ph)
call phase_allocateState(damageState(ph),Nmembers,1,1,0)
damageState(ph)%atol = src%get_asFloat('atol_phi',defaultVal=1.0e-9_pReal)
if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' atol_phi'
if (any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' atol_phi'
end associate
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_anisoBrittle)')
endif
end if
enddo
end do
end function anisobrittle_init
@ -136,7 +136,7 @@ module subroutine anisobrittle_dotState(S, ph,en)
* ((max(0.0_pReal, abs(traction_d) - traction_crit)/traction_crit)**prm%q + &
(max(0.0_pReal, abs(traction_t) - traction_crit)/traction_crit)**prm%q + &
(max(0.0_pReal, abs(traction_n) - traction_crit)/traction_crit)**prm%q)
enddo
end do
end associate
end subroutine anisobrittle_dotState
@ -159,7 +159,7 @@ module subroutine anisobrittle_results(phase,group)
case ('f_phi')
call results_writeDataset(stt,group,trim(prm%output(o)),'driving force','J/m³')
end select
enddo outputsLoop
end do outputsLoop
end associate
end subroutine anisobrittle_results
@ -200,7 +200,7 @@ module subroutine damage_anisobrittle_LiAndItsTangent(Ld, dLd_dTstar, S, ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) &
+ dudotd_dt*prm%cleavage_systems(k,l,1,i) * prm%cleavage_systems(m,n,1,i)
endif
end if
traction_t = math_tensordot(S,prm%cleavage_systems(1:3,1:3,2,i))
if (abs(traction_t) > traction_crit + tol_math_check) then
@ -210,7 +210,7 @@ module subroutine damage_anisobrittle_LiAndItsTangent(Ld, dLd_dTstar, S, ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) &
+ dudott_dt*prm%cleavage_systems(k,l,2,i) * prm%cleavage_systems(m,n,2,i)
endif
end if
traction_n = math_tensordot(S,prm%cleavage_systems(1:3,1:3,3,i))
if (abs(traction_n) > traction_crit + tol_math_check) then
@ -220,8 +220,8 @@ module subroutine damage_anisobrittle_LiAndItsTangent(Ld, dLd_dTstar, S, ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) &
+ dudotn_dt*prm%cleavage_systems(k,l,3,i) * prm%cleavage_systems(m,n,3,i)
endif
enddo
end if
end do
end associate
end subroutine damage_anisobrittle_LiAndItsTangent

16
src/phase_damage_isobrittle.f90
View File

@ -44,10 +44,10 @@ module function isobrittle_init() result(mySources)
mySources = source_active('isobrittle')
if(count(mySources) == 0) return
if (count(mySources) == 0) return
print'(/,a)', ' <<<+- phase:damage:isobrittle init -+>>>'
print'(a,i0)', ' # phases: ',count(mySources); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:damage:isobrittle init -+>>>'
print'(/,a,i0)', ' # phases: ',count(mySources); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -56,7 +56,7 @@ module function isobrittle_init() result(mySources)
allocate(deltaState(phases%length))
do ph = 1, phases%length
if(mySources(ph)) then
if (mySources(ph)) then
phase => phases%get(ph)
sources => phase%get('damage')
@ -77,7 +77,7 @@ module function isobrittle_init() result(mySources)
Nmembers = count(material_phaseID==ph)
call phase_allocateState(damageState(ph),Nmembers,1,1,1)
damageState(ph)%atol = src%get_asFloat('atol_phi',defaultVal=1.0e-9_pReal)
if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' atol_phi'
if (any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' atol_phi'
stt%r_W => damageState(ph)%state(1,:)
dlt%r_W => damageState(ph)%deltaState(1,:)
@ -86,9 +86,9 @@ module function isobrittle_init() result(mySources)
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_isobrittle)')
endif
end if
enddo
end do
end function isobrittle_init
@ -141,7 +141,7 @@ module subroutine isobrittle_results(phase,group)
case ('f_phi')
call results_writeDataset(stt,group,trim(prm%output(o)),'driving force','J/m³') ! Wrong, this is dimensionless
end select
enddo outputsLoop
end do outputsLoop
end associate

2
src/phase_mechanical.f90
View File

@ -217,7 +217,7 @@ module subroutine mechanical_init(phases)
phase, &
mech
print'(/,a)', ' <<<+- phase:mechanical init -+>>>'
print'(/,1x,a)', '<<<+- phase:mechanical init -+>>>'
!-------------------------------------------------------------------------------------------------
allocate(output_constituent(phases%length))

20
src/phase_mechanical_eigen.f90
View File

@ -44,7 +44,7 @@ module subroutine eigen_init(phases)
kinematics, &
mechanics
print'(/,a)', ' <<<+- phase:mechanical:eigen init -+>>>'
print'(/,1x,a)', '<<<+- phase:mechanical:eigen init -+>>>'
!--------------------------------------------------------------------------------------------------
! explicit eigen mechanisms
@ -55,11 +55,11 @@ module subroutine eigen_init(phases)
mechanics => phase%get('mechanical')
kinematics => mechanics%get('eigen',defaultVal=emptyList)
Nmodels(ph) = kinematics%length
enddo
end do
allocate(model(maxval(Nmodels),phases%length), source = KINEMATICS_undefined_ID)
if(maxval(Nmodels) /= 0) then
if (maxval(Nmodels) /= 0) then
where(thermalexpansion_init(maxval(Nmodels))) model = KINEMATICS_thermal_expansion_ID
endif
@ -97,8 +97,8 @@ function kinematics_active(kinematics_label,kinematics_length) result(active_ki
do k = 1, kinematics%length
kinematics_type => kinematics%get(k)
active_kinematics(k,ph) = kinematics_type%get_asString('type') == kinematics_label
enddo
enddo
end do
end do
end function kinematics_active
@ -125,11 +125,11 @@ function kinematics_active2(kinematics_label) result(active_kinematics)
do ph = 1, phases%length
phase => phases%get(ph)
kinematics => phase%get('damage',defaultVal=emptyList)
if(kinematics%length < 1) return
if (kinematics%length < 1) return
kinematics_type => kinematics%get(1)
if (.not. kinematics_type%contains('type')) continue
active_kinematics(ph) = kinematics_type%get_asString('type',defaultVal='n/a') == kinematics_label
enddo
end do
end function kinematics_active2
@ -188,7 +188,7 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
dLi_dS = dLi_dS + my_dLi_dS
active = .true.
end select kinematicsType
enddo KinematicsLoop
end do KinematicsLoop
select case (model_damage(ph))
case (KINEMATICS_cleavage_opening_ID)
@ -198,7 +198,7 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
active = .true.
end select
if(.not. active) return
if (.not. active) return
FiInv = math_inv33(Fi)
detFi = math_det33(Fi)
@ -209,7 +209,7 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
dLi_dS(1:3,1:3,i,j) = matmul(matmul(Fi,dLi_dS(1:3,1:3,i,j)),FiInv)*detFi
dLi_dFi(1:3,1:3,i,j) = dLi_dFi(1:3,1:3,i,j) + Li*FiInv(j,i)
dLi_dFi(1:3,i,1:3,j) = dLi_dFi(1:3,i,1:3,j) + math_I3*temp_33(j,i) + Li*FiInv(j,i)
enddo; enddo
end do; end do
end subroutine phase_LiAndItsTangents

4
src/phase_mechanical_eigen_cleavageopening.f90
View File

@ -21,8 +21,8 @@ module function damage_anisobrittle_init() result(myKinematics)
myKinematics = kinematics_active2('anisobrittle')
if(count(myKinematics) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:eigen:cleavageopening init -+>>>'
print'(a,i2)', ' # phases: ',count(myKinematics); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:eigen:cleavageopening init -+>>>'
print'(/,a,i2)', ' # phases: ',count(myKinematics); flush(IO_STDOUT)
end function damage_anisobrittle_init

24
src/phase_mechanical_eigen_thermalexpansion.f90
View File

@ -36,25 +36,25 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics)
kinematics, &
kinematic_type
print'(/,a)', ' <<<+- phase:mechanical:eigen:thermalexpansion init -+>>>'
print'(/,1x,a)', '<<<+- phase:mechanical:eigen:thermalexpansion init -+>>>'
myKinematics = kinematics_active('thermalexpansion',kinematics_length)
Ninstances = count(myKinematics)
print'(a,i2)', ' # phases: ',Ninstances; flush(IO_STDOUT)
if(Ninstances == 0) return
print'(/,a,i2)', ' # phases: ',Ninstances; flush(IO_STDOUT)
if (Ninstances == 0) return
phases => config_material%get('phase')
allocate(param(Ninstances))
allocate(kinematics_thermal_expansion_instance(phases%length), source=0)
do p = 1, phases%length
if(any(myKinematics(:,p))) kinematics_thermal_expansion_instance(p) = count(myKinematics(:,1:p))
if (any(myKinematics(:,p))) kinematics_thermal_expansion_instance(p) = count(myKinematics(:,1:p))
phase => phases%get(p)
if(count(myKinematics(:,p)) == 0) cycle
if (count(myKinematics(:,p)) == 0) cycle
mech => phase%get('mechanical')
kinematics => mech%get('eigen')
do k = 1, kinematics%length
if(myKinematics(k,p)) then
if (myKinematics(k,p)) then
associate(prm => param(kinematics_thermal_expansion_instance(p)))
kinematic_type => kinematics%get(k)
@ -67,14 +67,14 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics)
prm%A(3,3,1) = kinematic_type%get_asFloat('A_33')
prm%A(3,3,2) = kinematic_type%get_asFloat('A_33,T',defaultVal=0.0_pReal)
prm%A(3,3,3) = kinematic_type%get_asFloat('A_33,T^2',defaultVal=0.0_pReal)
endif
end if
do i=1, size(prm%A,3)
prm%A(1:3,1:3,i) = lattice_symmetrize_33(prm%A(1:3,1:3,i),phase_lattice(p))
enddo
end do
end associate
endif
enddo
enddo
end if
end do
end do
end function thermalexpansion_init
@ -92,7 +92,7 @@ module subroutine thermalexpansion_LiAndItsTangent(Li, dLi_dTstar, ph,me)
real(pReal) :: T, dot_T
T = thermal_T(ph,me)
dot_T = thermal_dot_T(ph,me)

6
src/phase_mechanical_elastic.f90
View File

@ -30,10 +30,10 @@ module subroutine elastic_init(phases)
elastic
print'(/,a)', ' <<<+- phase:mechanical:elastic init -+>>>'
print'(/,a)', ' <<<+- phase:mechanical:elastic:Hooke init -+>>>'
print'(/,1x,a)', '<<<+- phase:mechanical:elastic init -+>>>'
print'(/,1x,a)', '<<<+- phase:mechanical:elastic:Hooke init -+>>>'
print'(a,i0)', ' # phases: ',phases%length; flush(IO_STDOUT)
print'(/,a,i0)', ' # phases: ',phases%length; flush(IO_STDOUT)
allocate(param(phases%length))

2
src/phase_mechanical_plastic.f90
View File

@ -222,7 +222,7 @@ contains
module subroutine plastic_init
print'(/,a)', ' <<<+- phase:mechanical:plastic init -+>>>'
print'(/,1x,a)', '<<<+- phase:mechanical:plastic init -+>>>'
where(plastic_none_init()) phase_plasticity = PLASTICITY_NONE_ID
where(plastic_isotropic_init()) phase_plasticity = PLASTICITY_ISOTROPIC_ID

14
src/phase_mechanical_plastic_dislotungsten.f90
View File

@ -98,13 +98,13 @@ module function plastic_dislotungsten_init() result(myPlasticity)
myPlasticity = plastic_active('dislotungsten')
if(count(myPlasticity) == 0) return
if (count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:dislotungsten init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:dislotungsten init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print*, 'D. Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
print*, 'https://doi.org/10.1016/j.ijplas.2015.09.002'
print'(/,1x,a)', 'D. Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2015.09.002'
phases => config_material%get('phase')
@ -115,7 +115,7 @@ module function plastic_dislotungsten_init() result(myPlasticity)
do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle
if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), stt => state(ph), dst => dependentState(ph))
@ -240,7 +240,7 @@ module function plastic_dislotungsten_init() result(myPlasticity)
stt%gamma_sl => plasticState(ph)%state(startIndex:endIndex,:)
dot%gamma_sl => plasticState(ph)%dotState(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal)
if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma'
if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma'
allocate(dst%Lambda_sl(prm%sum_N_sl,Nmembers), source=0.0_pReal)
allocate(dst%tau_pass(prm%sum_N_sl,Nmembers), source=0.0_pReal)

60
src/phase_mechanical_plastic_dislotwin.f90
View File

@ -152,17 +152,17 @@ module function plastic_dislotwin_init() result(myPlasticity)
myPlasticity = plastic_active('dislotwin')
if(count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:dislotwin init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:dislotwin init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print*, 'A. Ma and F. Roters, Acta Materialia 52(12):3603–3612, 2004'
print*, 'https://doi.org/10.1016/j.actamat.2004.04.012'//IO_EOL
print'(/,1x,a)', 'A. Ma and F. Roters, Acta Materialia 52(12):3603–3612, 2004'
print'( 1x,a)', 'https://doi.org/10.1016/j.actamat.2004.04.012'//IO_EOL
print*, 'F. Roters et al., Computational Materials Science 39:91–95, 2007'
print*, 'https://doi.org/10.1016/j.commatsci.2006.04.014'//IO_EOL
print'(/,1x,a)', 'F. Roters et al., Computational Materials Science 39:91–95, 2007'
print'( 1x,a)', 'https://doi.org/10.1016/j.commatsci.2006.04.014'//IO_EOL
print*, 'S.L. Wong et al., Acta Materialia 118:140–151, 2016'
print*, 'https://doi.org/10.1016/j.actamat.2016.07.032'
print'(/,1x,a)', 'S.L. Wong et al., Acta Materialia 118:140–151, 2016'
print'( 1x,a)', 'https://doi.org/10.1016/j.actamat.2016.07.032'
phases => config_material%get('phase')
@ -254,7 +254,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
rho_mob_0 = emptyRealArray; rho_dip_0 = emptyRealArray
allocate(prm%b_sl,prm%Q_sl,prm%v_0,prm%i_sl,prm%p,prm%q,prm%B,source=emptyRealArray)
allocate(prm%forestProjection(0,0),prm%h_sl_sl(0,0))
endif slipActive
end if slipActive
!--------------------------------------------------------------------------------------------------
! twin related parameters
@ -295,11 +295,11 @@ module function plastic_dislotwin_init() result(myPlasticity)
if (any(prm%r < 0.0_pReal)) extmsg = trim(extmsg)//' p_tw'
if (.not. prm%fccTwinTransNucleation) then
if (any(prm%dot_N_0_tw < 0.0_pReal)) extmsg = trim(extmsg)//' dot_N_0_tw'
endif
end if
else twinActive
allocate(prm%gamma_char,prm%b_tw,prm%dot_N_0_tw,prm%t_tw,prm%r,source=emptyRealArray)
allocate(prm%h_tw_tw(0,0))
endif twinActive
end if twinActive
!--------------------------------------------------------------------------------------------------
! transformation related parameters
@ -344,11 +344,11 @@ module function plastic_dislotwin_init() result(myPlasticity)
if (any(prm%s < 0.0_pReal)) extmsg = trim(extmsg)//' p_tr'
if (phase_lattice(ph) /= 'cF') then
if (any(prm%dot_N_0_tr < 0.0_pReal)) extmsg = trim(extmsg)//' dot_N_0_tr'
endif
end if
else transActive
allocate(prm%s,prm%b_tr,prm%t_tr,prm%dot_N_0_tr,source=emptyRealArray)
allocate(prm%h_tr_tr(0,0))
endif transActive
end if transActive
!--------------------------------------------------------------------------------------------------
! shearband related parameters
@ -364,7 +364,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
if (prm%E_sb < 0.0_pReal) extmsg = trim(extmsg)//' Q_sb'
if (prm%p_sb <= 0.0_pReal) extmsg = trim(extmsg)//' p_sb'
if (prm%q_sb <= 0.0_pReal) extmsg = trim(extmsg)//' q_sb'
endif
end if
!--------------------------------------------------------------------------------------------------
! parameters required for several mechanisms and their interactions
@ -378,7 +378,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%T_ref = pl%get_asFloat('T_ref')
prm%Gamma_sf(1) = pl%get_asFloat('Gamma_sf')
prm%Gamma_sf(2) = pl%get_asFloat('Gamma_sf,T',defaultVal=0.0_pReal)
endif
end if
slipAndTwinActive: if (prm%sum_N_sl * prm%sum_N_tw > 0) then
prm%h_sl_tw = lattice_interaction_SlipByTwin(N_sl,prm%N_tw,pl%get_as1dFloat('h_sl-tw'), &
@ -460,7 +460,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(dislotwin)')
enddo
end do
end function plastic_dislotwin_init
@ -574,7 +574,7 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_sl(i) * prm%P_sl(k,l,i) * prm%P_sl(m,n,i)
enddo slipContribution
end do slipContribution
call kinetics_tw(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tw,ddot_gamma_dtau_tw)
twinContibution: do i = 1, prm%sum_N_tw
@ -582,7 +582,7 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_tw(i)* prm%P_tw(k,l,i)*prm%P_tw(m,n,i)
enddo twinContibution
end do twinContibution
call kinetics_tr(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tr,ddot_gamma_dtau_tr)
transContibution: do i = 1, prm%sum_N_tr
@ -590,7 +590,7 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_tr(i)* prm%P_tr(k,l,i)*prm%P_tr(m,n,i)
enddo transContibution
end do transContibution
Lp = Lp * f_unrotated
dLp_dMp = dLp_dMp * f_unrotated
@ -616,10 +616,10 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau * P_sb(k,l) * P_sb(m,n)
endif significantShearBandStress
enddo
end if significantShearBandStress
end do
endif shearBandingContribution
end if shearBandingContribution
end associate
@ -699,9 +699,9 @@ module subroutine dislotwin_dotState(Mp,T,ph,en)
dot_rho_dip_climb(i) = 4.0_pReal*v_cl*stt%rho_dip(i,en) &
/ (d_hat-prm%d_caron(i))
endif
endif significantSlipStress
enddo slipState
end if
end if significantSlipStress
end do slipState
dot%rho_mob(:,en) = abs(dot_gamma_sl)/(prm%b_sl*dst%Lambda_sl(:,en)) &
- dot_rho_dip_formation &
@ -853,7 +853,7 @@ module subroutine plastic_dislotwin_results(ph,group)
end select
enddo
end do
end associate
@ -988,8 +988,8 @@ pure subroutine kinetics_tw(Mp,T,dot_gamma_sl,ph,en,&
end if
else isFCC
Ndot0=prm%dot_N_0_tw(i)
endif isFCC
enddo
end if isFCC
end do
significantStress: where(tau > tol_math_check)
StressRatio_r = (dst%tau_hat_tw(:,en)/tau)**prm%r
@ -1057,8 +1057,8 @@ pure subroutine kinetics_tr(Mp,T,dot_gamma_sl,ph,en,&
end if
else isFCC
Ndot0=prm%dot_N_0_tr(i)
endif isFCC
enddo
end if isFCC
end do
significantStress: where(tau > tol_math_check)
StressRatio_s = (dst%tau_hat_tr(:,en)/tau)**prm%s

20
src/phase_mechanical_plastic_isotropic.f90
View File

@ -68,11 +68,11 @@ module function plastic_isotropic_init() result(myPlasticity)
myPlasticity = plastic_active('isotropic')
if(count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:isotropic init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:isotropic init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print*, 'T. Maiti and P. Eisenlohr, Scripta Materialia 145:37–40, 2018'
print*, 'https://doi.org/10.1016/j.scriptamat.2017.09.047'
print'(/,a)', 'T. Maiti and P. Eisenlohr, Scripta Materialia 145:37–40, 2018'
print'(/,a)', 'https://doi.org/10.1016/j.scriptamat.2017.09.047'
phases => config_material%get('phase')
allocate(param(phases%length))
@ -140,7 +140,7 @@ module function plastic_isotropic_init() result(myPlasticity)
! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(isotropic)')
enddo
end do
end function plastic_isotropic_init
@ -232,7 +232,7 @@ module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,ph,en)
else
Li = 0.0_pReal
dLi_dMi = 0.0_pReal
endif
end if
end associate
@ -262,7 +262,7 @@ module subroutine isotropic_dotState(Mp,ph,en)
norm_Mp = sqrt(math_tensordot(Mp,Mp))
else
norm_Mp = sqrt(math_tensordot(math_deviatoric33(Mp),math_deviatoric33(Mp)))
endif
end if
dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Mp /(prm%M*stt%xi(en))) **prm%n
@ -273,13 +273,13 @@ module subroutine isotropic_dotState(Mp,ph,en)
xi_inf_star = prm%xi_inf &
+ asinh( (dot_gamma / prm%c_1)**(1.0_pReal / prm%c_2))**(1.0_pReal / prm%c_3) &
/ prm%c_4 * (dot_gamma / prm%dot_gamma_0)**(1.0_pReal / prm%n)
endif
end if
dot%xi(en) = dot_gamma &
* ( prm%h_0 + prm%h_ln * log(dot_gamma) ) &
* sign(abs(1.0_pReal - stt%xi(en)/xi_inf_star)**prm%a *prm%h, 1.0_pReal-stt%xi(en)/xi_inf_star)
else
dot%xi(en) = 0.0_pReal
endif
end if
end associate
@ -303,7 +303,7 @@ module subroutine plastic_isotropic_results(ph,group)
call results_writeDataset(stt%xi,group,trim(prm%output(o)), &
'resistance against plastic flow','Pa')
end select
enddo outputsLoop
end do outputsLoop
end associate
end subroutine plastic_isotropic_results

22
src/phase_mechanical_plastic_kinehardening.f90
View File

@ -83,8 +83,8 @@ module function plastic_kinehardening_init() result(myPlasticity)
myPlasticity = plastic_active('kinehardening')
if(count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:kinehardening init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:kinehardening init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -95,7 +95,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle
if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), dlt => deltaState(ph), stt => state(ph))
@ -125,7 +125,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
else
prm%P_nS_pos = prm%P
prm%P_nS_neg = prm%P
endif
end if
prm%h_sl_sl = lattice_interaction_SlipBySlip(N_sl,pl%get_as1dFloat('h_sl-sl'), &
phase_lattice(ph))
@ -161,7 +161,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
xi_0 = emptyRealArray
allocate(prm%xi_inf_f,prm%xi_inf_b,prm%h_0_f,prm%h_inf_f,prm%h_0_b,prm%h_inf_b,source=emptyRealArray)
allocate(prm%h_sl_sl(0,0))
endif slipActive
end if slipActive
!--------------------------------------------------------------------------------------------------
! allocate state arrays
@ -217,7 +217,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(kinehardening)')
enddo
end do
end function plastic_kinehardening_init
@ -258,7 +258,7 @@ pure module subroutine kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_pos(i) * prm%P(k,l,i) * prm%P_nS_pos(m,n,i) &
+ ddot_gamma_dtau_neg(i) * prm%P(k,l,i) * prm%P_nS_neg(m,n,i)
enddo
end do
end associate
@ -382,7 +382,7 @@ module subroutine plastic_kinehardening_results(ph,group)
'plastic shear','1',prm%systems_sl)
end select
enddo
end do
end associate
@ -424,7 +424,7 @@ pure subroutine kinetics(Mp,ph,en, &
tau_pos(i) = math_tensordot(Mp,prm%P_nS_pos(1:3,1:3,i)) - stt%chi(i,en)
tau_neg(i) = merge(math_tensordot(Mp,prm%P_nS_neg(1:3,1:3,i)) - stt%chi(i,en), &
0.0_pReal, prm%nonSchmidActive)
enddo
end do
where(dNeq0(tau_pos))
dot_gamma_pos = prm%dot_gamma_0 * merge(0.5_pReal,1.0_pReal, prm%nonSchmidActive) & ! 1/2 if non-Schmid active
@ -446,14 +446,14 @@ pure subroutine kinetics(Mp,ph,en, &
else where
ddot_gamma_dtau_pos = 0.0_pReal
end where
endif
end if
if (present(ddot_gamma_dtau_neg)) then
where(dNeq0(dot_gamma_neg))
ddot_gamma_dtau_neg = dot_gamma_neg*prm%n/tau_neg
else where
ddot_gamma_dtau_neg = 0.0_pReal
end where
endif
end if
end associate

10
src/phase_mechanical_plastic_none.f90
View File

@ -22,16 +22,16 @@ module function plastic_none_init() result(myPlasticity)
myPlasticity = plastic_active('none')
if(count(myPlasticity) == 0) return
if (count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:none init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:none init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
phases => config_material%get('phase')
do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle
if (.not. myPlasticity(ph)) cycle
call phase_allocateState(plasticState(ph),count(material_phaseID == ph),0,0,0)
enddo
end do
end function plastic_none_init

140
src/phase_mechanical_plastic_nonlocal.f90
View File

@ -197,19 +197,19 @@ module function plastic_nonlocal_init() result(myPlasticity)
myPlasticity = plastic_active('nonlocal')
Ninstances = count(myPlasticity)
if(Ninstances == 0) then
if (Ninstances == 0) then
call geometry_plastic_nonlocal_disable
return
endif
end if
print'(/,a)', ' <<<+- phase:mechanical:plastic:nonlocal init -+>>>'
print'(a,i0)', ' # phases: ',Ninstances; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:nonlocal init -+>>>'
print'(/,a,i0)', ' # phases: ',Ninstances; flush(IO_STDOUT)
print*, 'C. Reuber et al., Acta Materialia 71:333–348, 2014'
print*, 'https://doi.org/10.1016/j.actamat.2014.03.012'//IO_EOL
print'(/,1x,a)', 'C. Reuber et al., Acta Materialia 71:333–348, 2014'
print'( 1x,a)', 'https://doi.org/10.1016/j.actamat.2014.03.012'//IO_EOL
print*, 'C. Kords, Dissertation RWTH Aachen, 2014'
print*, 'http://publications.rwth-aachen.de/record/229993'
print'(/,1x,a)', 'C. Kords, Dissertation RWTH Aachen, 2014'
print'( 1x,a)', 'http://publications.rwth-aachen.de/record/229993'
phases => config_material%get('phase')
@ -224,7 +224,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
allocate(dependentState(phases%length))
do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle
if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), stt => state(ph), &
st0 => state0(ph), del => deltaState(ph), dst => dependentState(ph))
@ -256,7 +256,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
else
prm%P_nS_pos = prm%P_sl
prm%P_nS_neg = prm%P_sl
endif
end if
prm%h_sl_sl = lattice_interaction_SlipBySlip(ini%N_sl,pl%get_as1dFloat('h_sl-sl'), &
phase_lattice(ph))
@ -277,8 +277,8 @@ module function plastic_nonlocal_init() result(myPlasticity)
if (all(dEq0 (math_cross(prm%slip_direction(1:3,s1),prm%slip_direction(1:3,s2)))) .and. &
any(dNeq0(math_cross(prm%slip_normal (1:3,s1),prm%slip_normal (1:3,s2))))) &
prm%colinearSystem(s1) = s2
enddo
enddo
end do
end do
ini%rho_u_ed_pos_0 = pl%get_as1dFloat('rho_u_ed_pos_0', requiredSize=size(ini%N_sl))
ini%rho_u_ed_neg_0 = pl%get_as1dFloat('rho_u_ed_neg_0', requiredSize=size(ini%N_sl))
@ -388,7 +388,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
if (prm%f_ed_mult < 0.0_pReal .or. prm%f_ed_mult > 1.0_pReal) &
extmsg = trim(extmsg)//' f_ed_mult'
endif slipActive
end if slipActive
!--------------------------------------------------------------------------------------------------
! allocate state arrays
@ -503,7 +503,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(nonlocal)')
enddo
end do
allocate(compatibility(2,maxval(param%sum_N_sl),maxval(param%sum_N_sl),nIPneighbors,&
discretization_nIPs,discretization_Nelems), source=0.0_pReal)
@ -524,24 +524,24 @@ module function plastic_nonlocal_init() result(myPlasticity)
do s = 1,param(ph)%sum_N_sl
l = l + 1
iRhoU(s,t,ph) = l
enddo
enddo
end do
end do
l = l + (4+2+1+1)*param(ph)%sum_N_sl ! immobile(4), dipole(2), shear, forest
do t = 1,4
do s = 1,param(ph)%sum_N_sl
l = l + 1
iV(s,t,ph) = l
enddo
enddo
end do
end do
do t = 1,2
do s = 1,param(ph)%sum_N_sl
l = l + 1
iD(s,t,ph) = l
enddo
enddo
end do
end do
if (iD(param(ph)%sum_N_sl,2,ph) /= plasticState(ph)%sizeState) &
error stop 'state indices not properly set (nonlocal)'
enddo
end do
end function plastic_nonlocal_init
@ -626,7 +626,7 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
/ log(0.35_pReal * prm%b_sl * 1e6_pReal))** 2.0_pReal,2,prm%sum_N_sl)
else
myInteractionMatrix = prm%h_sl_sl
endif
end if
dst%tau_pass(:,en) = mu * prm%b_sl &
* sqrt(matmul(myInteractionMatrix,sum(abs(rho),2)))
@ -681,14 +681,14 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
connection_latticeConf(1:3,n) = 0.0_pReal
rho_edg_delta_neighbor(:,n) = rho_edg_delta
rho_scr_delta_neighbor(:,n) = rho_scr_delta
endif
end if
else
! free surface -> use central values instead
connection_latticeConf(1:3,n) = 0.0_pReal
rho_edg_delta_neighbor(:,n) = rho_edg_delta
rho_scr_delta_neighbor(:,n) = rho_scr_delta
endif
enddo
end if
end do
neighbor_rhoExcess(1,:,:) = rho_edg_delta_neighbor
neighbor_rhoExcess(2,:,:) = rho_scr_delta_neighbor
@ -710,12 +710,12 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
- connection_latticeConf(1:3,neighbors(2))
rhoExcessDifferences(dir) = neighbor_rhoExcess(c,s,neighbors(1)) &
- neighbor_rhoExcess(c,s,neighbors(2))
enddo
end do
invConnections = math_inv33(connections)
if (all(dEq0(invConnections))) call IO_error(-1,ext_msg='back stress calculation: inversion error')
rhoExcessGradient(c) = math_inner(m(1:3,s,c), matmul(invConnections,rhoExcessDifferences))
enddo
end do
! ... plus gradient from deads ...
rhoExcessGradient(1) = rhoExcessGradient(1) + sum(rho(s,imm_edg)) / FVsize
@ -732,8 +732,8 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
dst%tau_back(s,en) = - mu * prm%b_sl(s) / (2.0_pReal * PI) &
* ( rhoExcessGradient_over_rho(1) / (1.0_pReal - nu) &
+ rhoExcessGradient_over_rho(2))
enddo
endif
end do
end if
end associate
@ -791,8 +791,8 @@ module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
else
tauNS(s,3) = math_tensordot(Mp, +prm%P_nS_neg(1:3,1:3,s))
tauNS(s,4) = math_tensordot(Mp, -prm%P_nS_pos(1:3,1:3,s))
endif
enddo
end if
end do
tauNS = tauNS + spread(dst%tau_back(:,en),2,4)
tau = tau + dst%tau_back(:,en)
@ -808,12 +808,12 @@ module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
do t = 3,4
call kinetics(v(:,t), dv_dtau(:,t), dv_dtauNS(:,t), &
tau, tauNS(:,t), dst%tau_pass(:,en),2,Temperature, ph)
enddo
end do
else
v(:,3:4) = spread(v(:,1),2,2)
dv_dtau(:,3:4) = spread(dv_dtau(:,1),2,2)
dv_dtauNS(:,3:4) = spread(dv_dtauNS(:,1),2,2)
endif
end if
stt%v(:,en) = pack(v,.true.)
@ -834,7 +834,7 @@ module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
+ prm%P_sl(i,j,s) &
* (+ prm%P_nS_pos(k,l,s) * rhoSgl(s,3) * dv_dtauNS(s,3) &
- prm%P_nS_neg(k,l,s) * rhoSgl(s,4) * dv_dtauNS(s,4)) * prm%b_sl(s)
enddo
end do
end associate
@ -906,7 +906,7 @@ module subroutine plastic_nonlocal_deltaState(Mp,ph,en)
do s = 1,prm%sum_N_sl
tau(s) = math_tensordot(Mp, prm%P_sl(1:3,1:3,s)) +dst%tau_back(s,en)
if (abs(tau(s)) < 1.0e-15_pReal) tau(s) = 1.0e-15_pReal
enddo
end do
dUpper(:,1) = mu * prm%b_sl/(8.0_pReal * PI * (1.0_pReal - nu) * abs(tau))
dUpper(:,2) = mu * prm%b_sl/(4.0_pReal * PI * abs(tau))
@ -989,7 +989,7 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
if (timestep <= 0.0_pReal) then
plasticState(ph)%dotState = 0.0_pReal
return
endif
end if
associate(prm => param(ph), dst => dependentState(ph), dot => dotState(ph), stt => state(ph))
@ -1014,7 +1014,7 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
do s = 1,prm%sum_N_sl
tau(s) = math_tensordot(Mp, prm%P_sl(1:3,1:3,s)) + dst%tau_back(s,en)
if (abs(tau(s)) < 1.0e-15_pReal) tau(s) = 1.0e-15_pReal
enddo
end do
dLower = prm%minDipoleHeight
dUpper(:,1) = mu * prm%b_sl/(8.0_pReal * PI * (1.0_pReal - nu) * abs(tau))
@ -1044,7 +1044,7 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
rhoDotMultiplication(:,1:4) = spread( &
(sum(abs(dot_gamma(:,1:2)),2) * prm%f_ed_mult + sum(abs(dot_gamma(:,3:4)),2)) &
* sqrt(stt%rho_forest(:,en)) / prm%i_sl / prm%b_sl, 2, 4) ! eq. 3.26
endif isBCC
end if isBCC
forall (s = 1:prm%sum_N_sl, t = 1:4) v0(s,t) = plasticState(ph)%state0(iV(s,t,ph),en)
@ -1074,7 +1074,7 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
+ abs(rhoDotSingle2DipoleGlide(:,2*c+4)) &
- rhoDotSingle2DipoleGlide(:,2*c-1) &
- rhoDotSingle2DipoleGlide(:,2*c)
enddo
end do
! athermal annihilation
@ -1115,13 +1115,13 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
if (debugConstitutive%extensive) then
print'(a,i5,a,i2)', '<< CONST >> evolution rate leads to negative density at el ',el,' ip ',ip
print'(a)', '<< CONST >> enforcing cutback !!!'
endif
end if
#endif
plasticState(ph)%dotState = IEEE_value(1.0_pReal,IEEE_quiet_NaN)
else
dot%rho(:,en) = pack(rhoDot,.true.)
dot%gamma(:,en) = sum(dot_gamma,2)
endif
end if
end associate
@ -1229,11 +1229,11 @@ function rhoDotFlux(timestep,ph,en,ip,el)
> IPvolume(ip,el) / maxval(IParea(:,ip,el))), &
' at a timestep of ',timestep
print*, '<< CONST >> enforcing cutback !!!'
endif
end if
#endif
rhoDotFlux = IEEE_value(1.0_pReal,IEEE_quiet_NaN) ! enforce cutback
return
endif
end if
!*** be aware of the definition of slip_transverse = slip_direction x slip_normal !!!
@ -1267,7 +1267,7 @@ function rhoDotFlux(timestep,ph,en,ip,el)
Favg = 0.5_pReal * (my_F + neighbor_F)
else ! if no neighbor, take my value as average
Favg = my_F
endif
end if
neighbor_v0 = 0.0_pReal ! needed for check of sign change in flux density below
@ -1312,10 +1312,10 @@ function rhoDotFlux(timestep,ph,en,ip,el)
rhoDotFlux(:,topp) = rhoDotFlux(:,topp) &
+ lineLength/IPvolume(ip,el)*compatibility(c,:,s,n,ip,el)**2.0_pReal ! transferring to opposite signed mobile dislocation type
endif
enddo
enddo
endif; endif
end if
end do
end do
end if; end if
!* FLUX FROM ME TO MY NEIGHBOR
@ -1342,20 +1342,20 @@ function rhoDotFlux(timestep,ph,en,ip,el)
transmissivity = sum(compatibility(c,:,s,n,ip,el)**2.0_pReal) ! overall transmissivity from this slip system to my neighbor
else ! sign change in flux density means sign change in stress which does not allow for dislocations to arive at the neighbor
transmissivity = 0.0_pReal
endif
end if
lineLength = my_rhoSgl0(s,t) * v0(s,t) &
* math_inner(m(1:3,s,t), normal_me2neighbor) * area ! positive line length of mobiles that wants to leave through this interface
rhoDotFlux(s,t) = rhoDotFlux(s,t) - lineLength / IPvolume(ip,el) ! subtract dislocation flux from current type
rhoDotFlux(s,t+4) = rhoDotFlux(s,t+4) &
+ lineLength / IPvolume(ip,el) * (1.0_pReal - transmissivity) &
* sign(1.0_pReal, v0(s,t)) ! dislocation flux that is not able to leave through interface (because of low transmissivity) will remain as immobile single density at the material point
endif
enddo
enddo
endif; endif
end if
end do
end do
end if; end if
enddo neighbors
endif
end do neighbors
end if
end associate
@ -1445,7 +1445,7 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
mis%rotate(prm%slip_normal(1:3,s2)))) &
* abs(math_inner(prm%slip_direction(1:3,s1), &
mis%rotate(prm%slip_direction(1:3,s2))))
enddo neighborSlipSystems
end do neighborSlipSystems
my_compatibilitySum = 0.0_pReal
belowThreshold = .true.
@ -1458,15 +1458,15 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
my_compatibility(:,:,s1,n) = sign((1.0_pReal - my_compatibilitySum)/nThresholdValues,&
my_compatibility(:,:,s1,n))
my_compatibilitySum = my_compatibilitySum + nThresholdValues * thresholdValue
enddo
end do
where(belowThreshold) my_compatibility(1,:,s1,n) = 0.0_pReal
where(belowThreshold) my_compatibility(2,:,s1,n) = 0.0_pReal
enddo mySlipSystems
endif
end do mySlipSystems
end if
enddo neighbors
end do neighbors
compatibility(:,:,:,:,i,e) = my_compatibility
@ -1544,7 +1544,7 @@ module subroutine plastic_nonlocal_results(ph,group)
'passing stress for slip','Pa', prm%systems_sl)
end select
enddo
end do
end associate
@ -1593,7 +1593,7 @@ subroutine stateInit(ini,phase,Nentries)
s = nint(rnd(2)*real(sum(ini%N_sl),pReal)*4.0_pReal + 0.5_pReal)
meanDensity = meanDensity + densityBinning * geom(phase)%V_0(e) / totalVolume
stt%rhoSglMobile(s,e) = densityBinning
enddo
end do
else ! homogeneous distribution with noise
do e = 1, Nentries
do f = 1,size(ini%N_sl,1)
@ -1606,12 +1606,12 @@ subroutine stateInit(ini,phase,Nentries)
stt%rho_sgl_mob_edg_neg(s,e) = ini%rho_u_ed_neg_0(f) + noise(1)
stt%rho_sgl_mob_scr_pos(s,e) = ini%rho_u_sc_pos_0(f) + noise(2)
stt%rho_sgl_mob_scr_neg(s,e) = ini%rho_u_sc_neg_0(f) + noise(2)
enddo
end do
stt%rho_dip_edg(from:upto,e) = ini%rho_d_ed_0(f)
stt%rho_dip_scr(from:upto,e) = ini%rho_d_sc_0(f)
enddo
enddo
endif
end do
end do
end if
end associate
@ -1700,8 +1700,8 @@ pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, T,
dv_dtau(s) = v(s)**2.0_pReal * (dtSolidSolution_dtau / lambda_S + prm%B / (prm%b_sl(s) * tauEff**2.0_pReal))
dv_dtauNS(s) = v(s)**2.0_pReal * dtPeierls_dtau / lambda_P
endif
enddo
end if
end do
end associate
@ -1772,8 +1772,8 @@ subroutine storeGeometry(ph)
do ce = 1, size(material_homogenizationEntry,1)
do co = 1, homogenization_maxNconstituents
if (material_phaseID(co,ce) == ph) geom(ph)%V_0(material_phaseEntry(co,ce)) = V(ce)
enddo
enddo
end do
end do
end subroutine

30
src/phase_mechanical_plastic_phenopowerlaw.f90
View File

@ -95,8 +95,8 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
myPlasticity = plastic_active('phenopowerlaw')
if(count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:phenopowerlaw init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:phenopowerlaw init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -105,7 +105,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
allocate(dotState(phases%length))
do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle
if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), stt => state(ph))
@ -129,7 +129,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
else
prm%P_nS_pos = prm%P_sl
prm%P_nS_neg = prm%P_sl
endif
end if
prm%h_sl_sl = lattice_interaction_SlipBySlip(N_sl,pl%get_as1dFloat('h_sl-sl'),phase_lattice(ph))
xi_0_sl = pl%get_as1dFloat('xi_0_sl', requiredSize=size(N_sl))
@ -158,7 +158,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
xi_0_sl = emptyRealArray
allocate(prm%xi_inf_sl,prm%h_int,source=emptyRealArray)
allocate(prm%h_sl_sl(0,0))
endif slipActive
end if slipActive
!--------------------------------------------------------------------------------------------------
! twin related parameters
@ -192,7 +192,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
xi_0_tw = emptyRealArray
allocate(prm%gamma_char,source=emptyRealArray)
allocate(prm%h_tw_tw(0,0))
endif twinActive
end if twinActive
!--------------------------------------------------------------------------------------------------
! slip-twin related parameters
@ -206,7 +206,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
allocate(prm%h_sl_tw(prm%sum_N_sl,prm%sum_N_tw)) ! at least one dimension is 0
allocate(prm%h_tw_sl(prm%sum_N_tw,prm%sum_N_sl)) ! at least one dimension is 0
prm%h_0_tw_sl = 0.0_pReal
endif slipAndTwinActive
end if slipAndTwinActive
!--------------------------------------------------------------------------------------------------
! output pararameters
@ -263,7 +263,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(phenopowerlaw)')
enddo
end do
end function plastic_phenopowerlaw_init
@ -306,7 +306,7 @@ pure module subroutine phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_sl_pos(i) * prm%P_sl(k,l,i) * prm%P_nS_pos(m,n,i) &
+ ddot_gamma_dtau_sl_neg(i) * prm%P_sl(k,l,i) * prm%P_nS_neg(m,n,i)
enddo slipSystems
end do slipSystems
call kinetics_tw(Mp,ph,en,dot_gamma_tw,ddot_gamma_dtau_tw)
twinSystems: do i = 1, prm%sum_N_tw
@ -314,7 +314,7 @@ pure module subroutine phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_tw(i)*prm%P_tw(k,l,i)*prm%P_tw(m,n,i)
enddo twinSystems
end do twinSystems
end associate
@ -397,7 +397,7 @@ module subroutine plastic_phenopowerlaw_results(ph,group)
end select
enddo
end do
end associate
@ -438,7 +438,7 @@ pure subroutine kinetics_sl(Mp,ph,en, &
tau_sl_pos(i) = math_tensordot(Mp,prm%P_nS_pos(1:3,1:3,i))
tau_sl_neg(i) = merge(math_tensordot(Mp,prm%P_nS_neg(1:3,1:3,i)), &
0.0_pReal, prm%nonSchmidActive)
enddo
end do
where(dNeq0(tau_sl_pos))
dot_gamma_sl_pos = prm%dot_gamma_0_sl * merge(0.5_pReal,1.0_pReal, prm%nonSchmidActive) & ! 1/2 if non-Schmid active
@ -460,14 +460,14 @@ pure subroutine kinetics_sl(Mp,ph,en, &
else where
ddot_gamma_dtau_sl_pos = 0.0_pReal
end where
endif
end if
if (present(ddot_gamma_dtau_sl_neg)) then
where(dNeq0(dot_gamma_sl_neg))
ddot_gamma_dtau_sl_neg = dot_gamma_sl_neg*prm%n_sl/tau_sl_neg
else where
ddot_gamma_dtau_sl_neg = 0.0_pReal
end where
endif
end if
end associate
@ -517,7 +517,7 @@ pure subroutine kinetics_tw(Mp,ph,en,&
else where
ddot_gamma_dtau_tw = 0.0_pReal
end where
endif
end if
end associate

2
src/phase_thermal.f90
View File

@ -86,7 +86,7 @@ module subroutine thermal_init(phases)
Nmembers
print'(/,a)', ' <<<+- phase:thermal init -+>>>'
print'(/,1x,a)', '<<<+- phase:thermal init -+>>>'
allocate(current(phases%length))

14
src/phase_thermal_dissipation.f90
View File

@ -36,8 +36,8 @@ module function dissipation_init(source_length) result(mySources)
mySources = thermal_active('dissipation',source_length)
if(count(mySources) == 0) return
print'(/,a)', ' <<<+- phase:thermal:dissipation init -+>>>'
print'(a,i2)', ' # phases: ',count(mySources); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:thermal:dissipation init -+>>>'
print'(/,a,i2)', ' # phases: ',count(mySources); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -45,11 +45,11 @@ module function dissipation_init(source_length) result(mySources)
do ph = 1, phases%length
phase => phases%get(ph)
if(count(mySources(:,ph)) == 0) cycle !ToDo: error if > 1
if (count(mySources(:,ph)) == 0) cycle !ToDo: error if > 1
thermal => phase%get('thermal')
sources => thermal%get('source')
do so = 1, sources%length
if(mySources(so,ph)) then
if (mySources(so,ph)) then
associate(prm => param(ph))
src => sources%get(so)
@ -58,9 +58,9 @@ module function dissipation_init(source_length) result(mySources)
call phase_allocateState(thermalState(ph)%p(so),Nmembers,0,0,0)
end associate
endif
enddo
enddo
end if
end do
end do
end function dissipation_init

16
src/phase_thermal_externalheat.f90
View File

@ -43,8 +43,8 @@ module function externalheat_init(source_length) result(mySources)
mySources = thermal_active('externalheat',source_length)
if(count(mySources) == 0) return
print'(/,a)', ' <<<+- phase:thermal:externalheat init -+>>>'
print'(a,i2)', ' # phases: ',count(mySources); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:thermal:externalheat init -+>>>'
print'(/,a,i2)', ' # phases: ',count(mySources); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -53,11 +53,11 @@ module function externalheat_init(source_length) result(mySources)
do ph = 1, phases%length
phase => phases%get(ph)
if(count(mySources(:,ph)) == 0) cycle
if (count(mySources(:,ph)) == 0) cycle
thermal => phase%get('thermal')
sources => thermal%get('source')
do so = 1, sources%length
if(mySources(so,ph)) then
if (mySources(so,ph)) then
source_thermal_externalheat_offset(ph) = so
associate(prm => param(ph))
src => sources%get(so)
@ -70,9 +70,9 @@ module function externalheat_init(source_length) result(mySources)
Nmembers = count(material_phaseID == ph)
call phase_allocateState(thermalState(ph)%p(so),Nmembers,1,1,0)
end associate
endif
enddo
enddo
end if
end do
end do
end function externalheat_init
@ -125,7 +125,7 @@ module function externalheat_f_T(ph,en) result(f_T)
f_T = prm%f_T(interval ) * (1.0_pReal - frac_time) + &
prm%f_T(interval+1) * frac_time ! interpolate heat rate between segment boundaries...
! ...or extrapolate if outside of bounds
enddo
end do
end associate
end function externalheat_f_T

16
src/prec.f90
View File

@ -69,15 +69,15 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine prec_init
print'(/,a)', ' <<<+- prec init -+>>>'
print'(/,1x,a)', '<<<+- prec init -+>>>'
print'(a,i3)', ' Size of integer in bit: ',bit_size(0)
print'(a,i19)', ' Maximum value: ',huge(0)
print'(/,a,i3)', ' Size of float in bit: ',storage_size(0.0_pReal)
print'(a,e10.3)', ' Maximum value: ',huge(0.0_pReal)
print'(a,e10.3)', ' Minimum value: ',PREAL_MIN
print'(a,e10.3)', ' Epsilon value: ',PREAL_EPSILON
print'(a,i3)', ' Decimal precision: ',precision(0.0_pReal)
print'(/,a,i3)', ' integer size / bit: ',bit_size(0)
print'( a,i19)', ' maximum value: ',huge(0)
print'(/,a,i3)', ' float size / bit: ',storage_size(0.0_pReal)
print'( a,e10.3)', ' maximum value: ',huge(0.0_pReal)
print'( a,e10.3)', ' minimum value: ',PREAL_MIN
print'( a,e10.3)', ' epsilon value: ',PREAL_EPSILON
print'( a,i3)', ' decimal precision: ',precision(0.0_pReal)
call selfTest

42
src/results.f90
View File

@ -70,10 +70,10 @@ subroutine results_init(restart)
character(len=:), allocatable :: date
print'(/,a)', ' <<<+- results init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- results init -+>>>'; flush(IO_STDOUT)
print*, 'M. Diehl et al., Integrating Materials and Manufacturing Innovation 6(1):83–91, 2017'
print*, 'https://doi.org/10.1007/s40192-017-0084-5'//IO_EOL
print'(/,1x,a)', 'M. Diehl et al., Integrating Materials and Manufacturing Innovation 6(1):83–91, 2017'
print'( 1x,a)', 'https://doi.org/10.1007/s40192-017-0084-5'
if (.not. restart) then
resultsFile = HDF5_openFile(getSolverJobName()//'.hdf5','w')
@ -98,7 +98,7 @@ subroutine results_init(restart)
call results_closeGroup(results_addGroup('setup'))
call results_addAttribute('description','input data used to run the simulation','setup')
call h5gmove_f(resultsFile,'tmp','setup/previous',hdferr)
endif
end if
call results_closeJobFile
@ -222,7 +222,7 @@ subroutine results_addAttribute_str(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_str
@ -241,7 +241,7 @@ subroutine results_addAttribute_int(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_int
@ -260,7 +260,7 @@ subroutine results_addAttribute_real(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_real
@ -279,7 +279,7 @@ subroutine results_addAttribute_str_array(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_str_array
@ -298,7 +298,7 @@ subroutine results_addAttribute_int_array(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_int_array
@ -317,7 +317,7 @@ subroutine results_addAttribute_real_array(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_real_array
@ -390,7 +390,7 @@ subroutine results_writeVectorDataset_real(dataset,group,label,description,SIuni
if (present(systems)) then
if (size(systems)*size(dataset,2) == 0 ) return !ToDo: maybe also implement for other results_write (not sure about scalar)
endif
end if
groupHandle = results_openGroup(group)
call HDF5_write(dataset,groupHandle,label)
@ -422,7 +422,7 @@ subroutine results_writeTensorDataset_real(dataset,group,label,description,SIuni
transposed_ = transposed
else
transposed_ = .true.
endif
end if
groupHandle = results_openGroup(group)
if(transposed_) then
@ -430,11 +430,11 @@ subroutine results_writeTensorDataset_real(dataset,group,label,description,SIuni
allocate(dataset_transposed,mold=dataset)
do i=1,size(dataset_transposed,3)
dataset_transposed(:,:,i) = transpose(dataset(:,:,i))
enddo
end do
call HDF5_write(dataset_transposed,groupHandle,label)
else
call HDF5_write(dataset,groupHandle,label)
endif
end if
call executionStamp(group//'/'//label,description,SIunit)
call HDF5_closeGroup(groupHandle)
@ -456,7 +456,7 @@ subroutine results_writeVectorDataset_int(dataset,group,label,description,SIunit
if (present(systems)) then
if (size(systems)*size(dataset,2) == 0 ) return !ToDo: maybe also implement for other results_write (not sure about scalar)
endif
end if
groupHandle = results_openGroup(group)
call HDF5_write(dataset,groupHandle,label)
@ -542,16 +542,16 @@ subroutine results_mapping_phase(ID,entry,label)
do co = 1, size(ID,1)
do ce = 1, size(ID,2)
entryOffset(ID(co,ce),worldrank) = entryOffset(ID(co,ce),worldrank) +1
enddo
enddo
end do
end do
call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr)! get offset at each process
if(ierr /= 0) error stop 'MPI error'
entryOffset(:,worldrank) = sum(entryOffset(:,0:worldrank-1),2)
do co = 1, size(ID,1)
do ce = 1, size(ID,2)
entryGlobal(co,ce) = entry(co,ce) -1 + entryOffset(ID(co,ce),worldrank)
enddo
enddo
end do
end do
#endif
myShape = int([size(ID,1),writeSize(worldrank)], HSIZE_T)
@ -694,13 +694,13 @@ subroutine results_mapping_homogenization(ID,entry,label)
entryOffset = 0
do ce = 1, size(ID,1)
entryOffset(ID(ce),worldrank) = entryOffset(ID(ce),worldrank) +1
enddo
end do
call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr)! get offset at each process
if(ierr /= 0) error stop 'MPI error'
entryOffset(:,worldrank) = sum(entryOffset(:,0:worldrank-1),2)
do ce = 1, size(ID,1)
entryGlobal(ce) = entry(ce) -1 + entryOffset(ID(ce),worldrank)
enddo
end do
#endif
myShape = int([writeSize(worldrank)], HSIZE_T)

6
src/rotations.f90
View File

@ -103,10 +103,10 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine rotations_init
print'(/,a)', ' <<<+- rotations init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- rotations init -+>>>'; flush(IO_STDOUT)
print*, 'D. Rowenhorst et al., Modelling and Simulation in Materials Science and Engineering 23:083501, 2015'
print*, 'https://doi.org/10.1088/0965-0393/23/8/083501'
print'(/,1x,a)', 'D. Rowenhorst et al., Modelling and Simulation in Materials Science and Engineering 23:083501, 2015'
print'( 1x,a)', 'https://doi.org/10.1088/0965-0393/23/8/083501'
call selfTest