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DAMASK_EICMD
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simplifying

This commit is contained in:
Martin Diehl 2020-10-21 17:19:15 +02:00
parent f25f7ad01e
commit 96243a4ac8
2 changed files with 120 additions and 144 deletions
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256
src/grid/DAMASK_grid.f90
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@ -24,17 +24,13 @@ program DAMASK_grid
use grid_damage_spectral
use grid_thermal_spectral
use results
implicit none
!--------------------------------------------------------------------------------------------------
! variables related to information from load case and geom file
real(pReal), dimension(9) :: temp_valueVector = 0.0_pReal !< temporarily from loadcase file when reading in tensors (initialize to 0.0)
logical, dimension(9) :: temp_maskVector = .false. !< temporarily from loadcase file when reading in tensors
integer :: &
N_t = 0, & !< # of time indicators found in load case file
N_n = 0, & !< # of increment specifiers found in load case file
N_def = 0 !< # of rate of deformation specifiers found in load case file
!--------------------------------------------------------------------------------------------------
! loop variables, convergence etc.
@ -59,7 +55,7 @@ program DAMASK_grid
cutBackLevel = 0, & !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$
stepFraction = 0 !< fraction of current time interval
integer :: &
currentLoadcase = 0, & !< current load case
l = 0, & !< current load case
inc, & !< current increment in current load case
totalIncsCounter = 0, & !< total # of increments
statUnit = 0, & !< file unit for statistics output
@ -72,7 +68,6 @@ program DAMASK_grid
maxCutBack, & !< max number of cut backs
stagItMax !< max number of field level staggered iterations
type(tLoadCase), allocatable, dimension(:) :: loadCases !< array of all load cases
type(tLoadCase) :: newLoadCase
type(tSolutionState), allocatable, dimension(:) :: solres
procedure(grid_mech_spectral_basic_init), pointer :: &
mech_init
@ -84,7 +79,7 @@ program DAMASK_grid
mech_updateCoords
procedure(grid_mech_spectral_basic_restartWrite), pointer :: &
mech_restartWrite
external :: &
quit
class (tNode), pointer :: &
@ -100,10 +95,10 @@ program DAMASK_grid
!--------------------------------------------------------------------------------------------------
! init DAMASK (all modules)
call CPFEM_initAll
call CPFEM_initAll
print'(/,a)', ' <<<+- DAMASK_spectral init -+>>>'; flush(IO_STDOUT)
print*, 'Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
@ -113,7 +108,6 @@ program DAMASK_grid
if (any(thermal_type == THERMAL_conduction_ID )) nActiveFields = nActiveFields + 1
if (any(damage_type == DAMAGE_nonlocal_ID )) nActiveFields = nActiveFields + 1
allocate(solres(nActiveFields))
allocate(newLoadCase%ID(nActiveFields))
!-------------------------------------------------------------------------------------------------
! reading field paramters from numerics file and do sanity checks
@ -126,16 +120,16 @@ program DAMASK_grid
!--------------------------------------------------------------------------------------------------
! assign mechanics solver depending on selected type
debug_grid => config_debug%get('grid',defaultVal=emptyList)
select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic')))
select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic')))
case ('Basic')
mech_init => grid_mech_spectral_basic_init
mech_forward => grid_mech_spectral_basic_forward
mech_solution => grid_mech_spectral_basic_solution
mech_updateCoords => grid_mech_spectral_basic_updateCoords
mech_restartWrite => grid_mech_spectral_basic_restartWrite
case ('Polarisation')
if(debug_grid%contains('basic')) &
call IO_warning(42, ext_msg='debug Divergence')
@ -144,7 +138,7 @@ program DAMASK_grid
mech_solution => grid_mech_spectral_polarisation_solution
mech_updateCoords => grid_mech_spectral_polarisation_updateCoords
mech_restartWrite => grid_mech_spectral_polarisation_restartWrite
case ('FEM')
if(debug_grid%contains('basic')) &
call IO_warning(42, ext_msg='debug Divergence')
@ -153,65 +147,51 @@ program DAMASK_grid
mech_solution => grid_mech_FEM_solution
mech_updateCoords => grid_mech_FEM_updateCoords
mech_restartWrite => grid_mech_FEM_restartWrite
case default
call IO_error(error_ID = 891, ext_msg = trim(num_grid%get_asString('solver')))
end select
!--------------------------------------------------------------------------------------------------
! reading information from load case file and to sanity checks
config_load => YAML_parse_file(trim(interface_loadFile))
! reading information from load case file and to sanity checks
config_load => YAML_parse_file(trim(interface_loadFile))
load_steps => config_load%get('step')
allocate(loadCases(load_steps%length)) ! array of load cases
do currentLoadCase = 1, load_steps%length
load_step => load_steps%get(currentLoadCase)
step_mech => load_step%get('mech')
step_discretization => load_step%get('discretization')
do m = 1, step_mech%length
select case (step_mech%getKey(m))
case('L','dot_F','F')
N_def = N_def + 1
end select
enddo
if(step_discretization%contains('t')) N_t = N_t + 1
if(step_discretization%contains('N')) N_n = N_n + 1
if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1) & ! sanity check
call IO_error(error_ID=837,el=currentLoadCase,ext_msg = trim(interface_loadFile)) ! error message for incomplete loadcase
newLoadCase%stress%myType='P'
do l = 1, load_steps%length
allocate(loadCases(l)%ID(nActiveFields))
field = 1
newLoadCase%ID(field) = FIELD_MECH_ID ! mechanical active by default
loadCases(l)%ID(field) = FIELD_MECH_ID ! mechanical active by default
thermalActive: if (any(thermal_type == THERMAL_conduction_ID)) then
field = field + 1
newLoadCase%ID(field) = FIELD_THERMAL_ID
loadCases(l)%ID(field) = FIELD_THERMAL_ID
endif thermalActive
damageActive: if (any(damage_type == DAMAGE_nonlocal_ID)) then
field = field + 1
newLoadCase%ID(field) = FIELD_DAMAGE_ID
loadCases(l)%ID(field) = FIELD_DAMAGE_ID
endif damageActive
load_step => load_steps%get(l)
step_mech => load_step%get('mech')
loadCases(l)%stress%myType='P'
readMech: do m = 1, step_mech%length
select case (step_mech%getKey(m))
case('dot_F','L','F') ! assign values for the deformation BC matrix
temp_valueVector = 0.0_pReal
if (step_mech%getKey(m) == 'dot_F') then ! in case of dot_F, set type to dot_F
newLoadCase%deformation%myType = 'dot_F'
else if (step_mech%getKey(m) == 'F') then
newLoadCase%deformation%myType = 'F'
else
newLoadCase%deformation%myType = 'L'
endif
loadCases(l)%deformation%myType = step_mech%getKey(m)
temp_valueVector = 0.0_pReal
step_deformation => step_mech%get(m)
do j = 1, 9
temp_maskVector(j) = step_deformation%get_asString(j) /= 'x' ! true if not a 'x'
if (temp_maskVector(j)) temp_valueVector(j) = step_deformation%get_asFloat(j) ! read value where applicable
enddo
newLoadCase%deformation%mask = transpose(reshape(temp_maskVector,[ 3,3])) ! mask in 3x3 notation
newLoadCase%deformation%values = math_9to33(temp_valueVector) ! values in 3x3 notation
loadCases(l)%deformation%mask = transpose(reshape(temp_maskVector,[ 3,3])) ! mask in 3x3 notation
loadCases(l)%deformation%values = math_9to33(temp_valueVector) ! values in 3x3 notation
case('P')
temp_valueVector = 0.0_pReal
step_stress => step_mech%get(m)
@ -219,80 +199,76 @@ program DAMASK_grid
temp_maskVector(j) = step_stress%get_asString(j) /= 'x' ! true if not a 'x'
if (temp_maskVector(j)) temp_valueVector(j) = step_stress%get_asFloat(j) ! read value where applicable
enddo
newLoadCase%stress%mask = transpose(reshape(temp_maskVector,[ 3,3]))
newLoadCase%stress%values = math_9to33(temp_valueVector)
loadCases(l)%stress%mask = transpose(reshape(temp_maskVector,[ 3,3]))
loadCases(l)%stress%values = math_9to33(temp_valueVector)
end select
call newLoadCase%rot%fromAxisAngle(step_mech%get_asFloats('R', &
call loadCases(l)%rot%fromAxisAngle(step_mech%get_asFloats('R', &
defaultVal = real([0.0,0.0,1.0,0.0],pReal)),degrees=.true.)
enddo readMech
if (.not. allocated(loadCases(l)%deformation%myType)) call IO_error(error_ID=837,ext_msg = 'L/F/dot_F missing')
step_discretization => load_step%get('discretization')
if(.not. step_discretization%contains('t')) call IO_error(error_ID=837,ext_msg = 't missing')
if(.not. step_discretization%contains('N')) call IO_error(error_ID=837,ext_msg = 'N missing')
loadCases(l)%time = step_discretization%get_asFloat('t')
loadCases(l)%incs = step_discretization%get_asFloat('N')
loadCases(l)%logscale = step_discretization%get_asBool ('log_timestep', defaultVal= .false.)
loadCases(l)%outputfrequency = step_discretization%get_asInt ('f_out', defaultVal=1)
loadCases(l)%restartfrequency = step_discretization%get_asInt ('f_restart', defaultVal=huge(0))
loadCases(l)%followFormerTrajectory = .not. (load_step%get_asBool('drop_guessing',defaultVal=.false.) .or. &
merge(.false.,.true.,l > 1)) ! do not continue to predict deformation along former trajectory
!--------------------------------------------------------------------------------------------------------
! Read discretization parameters
!--------------------------------------------------------------------------------------------------------
newLoadCase%time = step_discretization%get_asFloat('t')
newLoadCase%incs = step_discretization%get_asFloat('N')
newLoadCase%logscale = step_discretization%get_asBool ('log_timestep', defaultVal= .false.)
newLoadCase%outputfrequency = step_discretization%get_asInt ('f_out', defaultVal=1)
newLoadCase%restartfrequency = step_discretization%get_asInt ('f_restart', defaultVal=huge(0))
newLoadCase%followFormerTrajectory = .not. (load_step%get_asBool('drop_guessing',defaultVal=.false.) .or. &
merge(.false.,.true.,currentLoadCase > 1)) ! do not continue to predict deformation along former trajectory
reportAndCheck: if (worldrank == 0) then
write (loadcase_string, '(i0)' ) currentLoadCase
print'(/,a,i0)', ' load case: ', currentLoadCase
if (.not. newLoadCase%followFormerTrajectory) &
write (loadcase_string, '(i0)' ) l
print'(/,a,i0)', ' load case: ', l
if (.not. loadCases(l)%followFormerTrajectory) &
print*, ' drop guessing along trajectory'
if (newLoadCase%deformation%myType == 'L') then
if (loadCases(l)%deformation%myType == 'L') then
do j = 1, 3
if (any(newLoadCase%deformation%mask(j,1:3) .eqv. .true.) .and. &
any(newLoadCase%deformation%mask(j,1:3) .eqv. .false.)) errorID = 832 ! each row should be either fully or not at all defined
if (any(loadCases(l)%deformation%mask(j,1:3) .eqv. .true.) .and. &
any(loadCases(l)%deformation%mask(j,1:3) .eqv. .false.)) errorID = 832 ! each row should be either fully or not at all defined
enddo
print*, ' velocity gradient:'
else if (newLoadCase%deformation%myType == 'F') then
else if (loadCases(l)%deformation%myType == 'F') then
print*, ' deformation gradient at end of load case:'
else
else if (loadCases(l)%deformation%myType == 'dot_F') then
print*, ' deformation gradient rate:'
endif
do i = 1, 3; do j = 1, 3
if(newLoadCase%deformation%mask(i,j)) then
write(IO_STDOUT,'(2x,f12.7)',advance='no') newLoadCase%deformation%values(i,j)
if(loadCases(l)%deformation%mask(i,j)) then
write(IO_STDOUT,'(2x,f12.7)',advance='no') loadCases(l)%deformation%values(i,j)
else
write(IO_STDOUT,'(2x,12a)',advance='no') ' * '
write(IO_STDOUT,'(2x,12a)',advance='no') ' x '
endif
enddo; write(IO_STDOUT,'(/)',advance='no')
enddo
if (any(newLoadCase%stress%mask .eqv. newLoadCase%deformation%mask)) errorID = 831 ! exclusive or masking only
if (any(newLoadCase%stress%mask .and. transpose(newLoadCase%stress%mask) .and. (math_I3<1))) &
if (any(loadCases(l)%stress%mask .eqv. loadCases(l)%deformation%mask)) errorID = 831 ! exclusive or masking only
if (any(loadCases(l)%stress%mask .and. transpose(loadCases(l)%stress%mask) .and. (math_I3<1))) &
errorID = 838 ! no rotation is allowed by stress BC
print*, ' stress / GPa:'
do i = 1, 3; do j = 1, 3
if(newLoadCase%stress%mask(i,j)) then
write(IO_STDOUT,'(2x,f12.7)',advance='no') newLoadCase%stress%values(i,j)*1e-9_pReal
if(loadCases(l)%stress%mask(i,j)) then
write(IO_STDOUT,'(2x,f12.7)',advance='no') loadCases(l)%stress%values(i,j)*1e-9_pReal
else
write(IO_STDOUT,'(2x,12a)',advance='no') ' * '
write(IO_STDOUT,'(2x,12a)',advance='no') ' x '
endif
enddo; write(IO_STDOUT,'(/)',advance='no')
enddo
if (any(abs(matmul(newLoadCase%rot%asMatrix(), &
transpose(newLoadCase%rot%asMatrix()))-math_I3) > &
reshape(spread(tol_math_check,1,9),[ 3,3]))) errorID = 846 ! given rotation matrix contains strain
if (any(dNeq(newLoadCase%rot%asMatrix(), math_I3))) &
if (any(dNeq(loadCases(l)%rot%asMatrix(), math_I3))) &
write(IO_STDOUT,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',&
transpose(newLoadCase%rot%asMatrix())
if (newLoadCase%time < 0.0_pReal) errorID = 834 ! negative time increment
print'(a,f0.3)', ' time: ', newLoadCase%time
if (newLoadCase%incs < 1) errorID = 835 ! non-positive incs count
print'(a,i0)', ' increments: ', newLoadCase%incs
if (newLoadCase%outputfrequency < 1) errorID = 836 ! non-positive result frequency
print'(a,i0)', ' output frequency: ', newLoadCase%outputfrequency
if (newLoadCase%restartfrequency < 1) errorID = 839 ! non-positive restart frequency
if (newLoadCase%restartfrequency < huge(0)) &
print'(a,i0)', ' restart frequency: ', newLoadCase%restartfrequency
transpose(loadCases(l)%rot%asMatrix())
if (loadCases(l)%time < 0.0_pReal) errorID = 834 ! negative time increment
print'(a,f0.3)', ' time: ', loadCases(l)%time
if (loadCases(l)%incs < 1) errorID = 835 ! non-positive incs count
print'(a,i0)', ' increments: ', loadCases(l)%incs
if (loadCases(l)%outputfrequency < 1) errorID = 836 ! non-positive result frequency
print'(a,i0)', ' output frequency: ', loadCases(l)%outputfrequency
if (loadCases(l)%restartfrequency < 1) errorID = 839 ! non-positive restart frequency
if (loadCases(l)%restartfrequency < huge(0)) &
print'(a,i0)', ' restart frequency: ', loadCases(l)%restartfrequency
if (errorID > 0) call IO_error(error_ID = errorID, ext_msg = loadcase_string) ! exit with error message
endif reportAndCheck
loadCases(currentLoadCase) = newLoadCase ! load case is ok, append it
enddo
!--------------------------------------------------------------------------------------------------
@ -302,13 +278,13 @@ program DAMASK_grid
select case (loadCases(1)%ID(field))
case(FIELD_MECH_ID)
call mech_init
case(FIELD_THERMAL_ID)
call grid_thermal_spectral_init
case(FIELD_DAMAGE_ID)
call grid_damage_spectral_init
end select
enddo
@ -325,45 +301,45 @@ program DAMASK_grid
'.sta',form='FORMATTED', position='APPEND', status='OLD')
endif writeHeader
endif
writeUndeformed: if (interface_restartInc < 1) then
print'(/,a)', ' ... writing initial configuration to file ........................'
call CPFEM_results(0,0.0_pReal)
endif writeUndeformed
loadCaseLooping: do currentLoadCase = 1, size(loadCases)
loadCaseLooping: do l = 1, size(loadCases)
time0 = time ! load case start time
guess = loadCases(currentLoadCase)%followFormerTrajectory ! change of load case? homogeneous guess for the first inc
incLooping: do inc = 1, loadCases(currentLoadCase)%incs
guess = loadCases(l)%followFormerTrajectory ! change of load case? homogeneous guess for the first inc
incLooping: do inc = 1, loadCases(l)%incs
totalIncsCounter = totalIncsCounter + 1
!--------------------------------------------------------------------------------------------------
! forwarding time
timeIncOld = timeinc ! last timeinc that brought former inc to an end
if (.not. loadCases(currentLoadCase)%logscale) then ! linear scale
timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal)
if (.not. loadCases(l)%logscale) then ! linear scale
timeinc = loadCases(l)%time/real(loadCases(l)%incs,pReal)
else
if (currentLoadCase == 1) then ! 1st load case of logarithmic scale
if (l == 1) then ! 1st load case of logarithmic scale
timeinc = loadCases(1)%time*(2.0_pReal**real(max(inc-1,1)-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd
else ! not-1st load case of logarithmic scale
timeinc = time0 * &
( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc ,pReal)/&
real(loadCases(currentLoadCase)%incs ,pReal))&
-(1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc-1 ,pReal)/&
real(loadCases(currentLoadCase)%incs ,pReal)))
( (1.0_pReal + loadCases(l)%time/time0 )**(real( inc ,pReal)/&
real(loadCases(l)%incs ,pReal))&
-(1.0_pReal + loadCases(l)%time/time0 )**(real( inc-1 ,pReal)/&
real(loadCases(l)%incs ,pReal)))
endif
endif
timeinc = timeinc * real(subStepFactor,pReal)**real(-cutBackLevel,pReal) ! depending on cut back level, decrease time step
skipping: if (totalIncsCounter <= interface_restartInc) then ! not yet at restart inc?
time = time + timeinc ! just advance time, skip already performed calculation
guess = .true. ! QUESTION:why forced guessing instead of inheriting loadcase preference
else skipping
stepFraction = 0 ! fraction scaled by stepFactor**cutLevel
subStepLooping: do while (stepFraction < subStepFactor**cutBackLevel)
remainingLoadCaseTime = loadCases(currentLoadCase)%time+time0 - time
remainingLoadCaseTime = loadCases(l)%time+time0 - time
time = time + timeinc ! forward target time
stepFraction = stepFraction + 1 ! count step
@ -372,9 +348,9 @@ program DAMASK_grid
print'(/,a)', ' ###########################################################################'
print'(1x,a,es12.5,6(a,i0))', &
'Time', time, &
's: Increment ', inc,'/',loadCases(currentLoadCase)%incs,&
's: Increment ', inc,'/',loadCases(l)%incs,&
'-', stepFraction,'/',subStepFactor**cutBackLevel,&
' of load case ', currentLoadCase,'/',size(loadCases)
' of load case ', l,'/',size(loadCases)
write(incInfo,'(4(a,i0))') &
'Increment ',totalIncsCounter,'/',sum(loadCases%incs),&
'-', stepFraction,'/',subStepFactor**cutBackLevel
@ -383,14 +359,14 @@ program DAMASK_grid
!--------------------------------------------------------------------------------------------------
! forward fields
do field = 1, nActiveFields
select case(loadCases(currentLoadCase)%ID(field))
select case(loadCases(l)%ID(field))
case(FIELD_MECH_ID)
call mech_forward (&
cutBack,guess,timeinc,timeIncOld,remainingLoadCaseTime, &
deformation_BC = loadCases(currentLoadCase)%deformation, &
stress_BC = loadCases(currentLoadCase)%stress, &
rotation_BC = loadCases(currentLoadCase)%rot)
deformation_BC = loadCases(l)%deformation, &
stress_BC = loadCases(l)%stress, &
rotation_BC = loadCases(l)%rot)
case(FIELD_THERMAL_ID); call grid_thermal_spectral_forward(cutBack)
case(FIELD_DAMAGE_ID); call grid_damage_spectral_forward(cutBack)
end select
@ -403,7 +379,7 @@ program DAMASK_grid
stagIterate = .true.
do while (stagIterate)
do field = 1, nActiveFields
select case(loadCases(currentLoadCase)%ID(field))
select case(loadCases(l)%ID(field))
case(FIELD_MECH_ID)
solres(field) = mech_solution(incInfo)
case(FIELD_THERMAL_ID)
@ -411,9 +387,9 @@ program DAMASK_grid
case(FIELD_DAMAGE_ID)
solres(field) = grid_damage_spectral_solution(timeinc)
end select
if (.not. solres(field)%converged) exit ! no solution found
enddo
stagIter = stagIter + 1
stagIterate = stagIter < stagItMax &
@ -447,38 +423,38 @@ program DAMASK_grid
if (worldrank == 0) close(statUnit)
call quit(0) ! quit
endif
enddo 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'
else
print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' NOT converged'
endif; flush(IO_STDOUT)
if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0) then ! at output frequency
if (mod(inc,loadCases(l)%outputFrequency) == 0) then ! at output frequency
print'(1/,a)', ' ... writing results to file ......................................'
flush(IO_STDOUT)
call CPFEM_results(totalIncsCounter,time)
endif
if (mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0) then
if (mod(inc,loadCases(l)%restartFrequency) == 0) then
call mech_restartWrite
call CPFEM_restartWrite
endif
endif skipping
enddo incLooping
enddo loadCaseLooping
!--------------------------------------------------------------------------------------------------
! report summary of whole calculation
print'(/,a)', ' ###########################################################################'
if (worldrank == 0) close(statUnit)
call quit(0) ! no complains ;)
end program DAMASK_grid

8
src/grid/spectral_utilities.f90
View File

@ -82,15 +82,15 @@ module spectral_utilities
end type tSolutionState
type, public :: tBoundaryCondition !< set of parameters defining a boundary condition
real(pReal), dimension(3,3) :: values = 0.0_pReal
logical, dimension(3,3) :: mask = .false.
character(len=pStringLen) :: myType = 'None'
real(pReal), dimension(3,3) :: values = 0.0_pReal
logical, dimension(3,3) :: mask = .false.
character(len=:), allocatable :: myType
end type tBoundaryCondition
type, public :: tLoadCase
type(rotation) :: rot !< rotation of BC
type(tBoundaryCondition) :: stress, & !< stress BC
deformation !< deformation BC (dot_F or L)
deformation !< deformation BC (dot_F, F, or L)
real(pReal) :: time !< length of increment
integer :: incs, & !< number of increments
outputfrequency, & !< frequency of result writes