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DAMASK_EICMD
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new version of modular solver structure

This commit is contained in:
Martin Diehl 2012-08-03 09:25:48 +00:00
parent a1378308ef
commit 948d9c03d0
6 changed files with 1015 additions and 953 deletions
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code/DAMASK_spectral_Driver.f90
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@ -37,9 +37,9 @@ program DAMASK_spectral_Driver
use math use math
use mesh, only : & use mesh, only : &
mesh_spectral_getResolution, & res, &
mesh_spectral_getDimension, & geomdim, &
mesh_spectral_getHomogenization mesh_NcpElems
use CPFEM, only: & use CPFEM, only: &
CPFEM_initAll CPFEM_initAll
@ -50,34 +50,34 @@ program DAMASK_spectral_Driver
use numerics, only: & use numerics, only: &
rotation_tol, & rotation_tol, &
myspectralsolver mySpectralSolver
use homogenization, only: & use homogenization, only: &
materialpoint_sizeResults, & materialpoint_sizeResults, &
materialpoint_results materialpoint_results
!use DAMASK_spectral_SolverAL use DAMASK_spectral_Utilities, only: &
boundaryCondition, &
solutionState, &
debugGeneral
use DAMASK_spectral_SolverBasic use DAMASK_spectral_SolverBasic
use DAMASK_spectral_Utilities !use DAMASK_spectral_SolverAL
implicit none implicit none
type loadcase type loadCase
real(pReal), dimension (3,3) :: deformation = 0.0_pReal, & ! applied velocity gradient or time derivative of deformation gradient real(pReal), dimension (3,3) :: rotation = math_I3 ! rotation of BC
stress = 0.0_pReal, & ! stress BC (if applicable) type(boundaryCondition) :: P, & ! stress BC
rotation = math_I3 ! rotation of BC (if applicable) deformation ! deformation BC (Fdot or L)
real(pReal) :: time = 0.0_pReal, & ! length of increment real(pReal) :: time = 0.0_pReal, & ! length of increment
temperature = 300.0_pReal ! isothermal starting conditions temperature = 300.0_pReal ! isothermal starting conditions
integer(pInt) :: incs = 0_pInt, & ! number of increments integer(pInt) :: incs = 0_pInt, & ! number of increments
outputfrequency = 1_pInt, & ! frequency of result writes outputfrequency = 1_pInt, & ! frequency of result writes
restartfrequency = 0_pInt, & ! frequency of restart writes restartfrequency = 0_pInt, & ! frequency of restart writes
logscale = 0_pInt ! linear/logaritmic time inc flag logscale = 0_pInt ! linear/logaritmic time inc flag
logical :: followFormerTrajectory = .true., & ! follow trajectory of former loadcase logical :: followFormerTrajectory = .true. ! follow trajectory of former loadcase
velGradApplied = .false. ! decide wether velocity gradient or fdot is given end type loadCase
logical, dimension(3,3) :: maskDeformation = .false., & ! mask of deformation boundary conditions
maskStress = .false. ! mask of stress boundary conditions
logical, dimension(9) :: maskStressVector = .false. ! linear mask of boundary conditions
end type
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! variables related to information from load case and geom file ! variables related to information from load case and geom file
@ -99,13 +99,11 @@ program DAMASK_spectral_Driver
character(len=1024) :: & character(len=1024) :: &
line line
type(loadcase), allocatable, dimension(:) :: bc
type(solutionState) solres
type(BC_type) :: stress
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! loop variables, convergence etc. ! loop variables, convergence etc.
real(pReal) :: time = 0.0_pReal, time0 = 0.0_pReal, timeinc = 1.0_pReal, timeinc_old = 0.0_pReal ! elapsed time, begin of interval, time interval real(pReal), dimension(3,3), parameter :: ones = 1.0_pReal, zeroes = 0.0_pReal
real(pReal) :: time = 0.0_pReal, time0 = 0.0_pReal, timeinc = 1.0_pReal, timeinc_old = 0.0_pReal ! elapsed time, begin of interval, time interval, previous time interval
real(pReal) :: guessmode real(pReal) :: guessmode
real(pReal), dimension(3,3) :: temp33_Real real(pReal), dimension(3,3) :: temp33_Real
integer(pInt) :: i, j, k, l, errorID integer(pInt) :: i, j, k, l, errorID
@ -114,26 +112,30 @@ program DAMASK_spectral_Driver
notConvergedCounter = 0_pInt, convergedCounter = 0_pInt notConvergedCounter = 0_pInt, convergedCounter = 0_pInt
character(len=6) :: loadcase_string character(len=6) :: loadcase_string
type(loadCase), allocatable, dimension(:) :: loadCases
type(solutionState) solres
!--------------------------------------------------------------------------------------------------
! init DAMASK (all modules)
call CPFEM_initAll(temperature = 300.0_pReal, element = 1_pInt, IP= 1_pInt) call CPFEM_initAll(temperature = 300.0_pReal, element = 1_pInt, IP= 1_pInt)
write(6,'(a)') '' write(6,'(a)') ''
write(6,'(a)') ' <<<+- DAMASK_spectral_Driver init -+>>>' write(6,'(a)') ' <<<+- DAMASK_spectral_Driver init -+>>>'
write(6,'(a)') ' $Id$' write(6,'(a)') ' $Id$'
#include "compilation_info.f90" #include "compilation_info.f90"
write(6,'(a,a)') ' Working Directory: ',trim(getSolverWorkingDirectoryName()) write(6,'(a,a)') ' Working Directory: ',trim(getSolverWorkingDirectoryName())
write(6,'(a,a)') ' Solver Job Name: ',trim(getSolverJobName()) write(6,'(a,a)') ' Solver Job Name: ',trim(getSolverJobName())
write(6,'(a)') '' write(6,'(a)') ''
write(6,'(a,a)') ' geometry file: ',trim(geometryFile) write(6,'(a,a)') ' geometry file: ',trim(geometryFile)
write(6,'(a)') '=============================================================' write(6,'(a)') ''
write(6,'(a,3(i12 ))') ' resolution a b c:', mesh_spectral_getResolution() write(6,'(a,3(i12 ))') ' resolution a b c:', res
write(6,'(a,3(f12.5))') ' dimension x y z:', mesh_spectral_getDimension() write(6,'(a,3(f12.5))') ' dimension x y z:', geomdim
write(6,'(a,i5)') ' homogenization: ', mesh_spectral_getHomogenization() write(6,'(a,i5)') ' homogenization: ', homog
write(6,'(a)') '=============================================================' write(6,'(a,a)') '',''
write(6,'(a,a)') 'Loadcase file: ',trim(loadCaseFile) write(6,'(a,a)') ' Loadcase file: ',trim(loadCaseFile)
write(6,'(a)') '' write(6,'(a)') ''
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! reading the load case file and allocate data structure containing load cases ! reading basic information from load case file and allocate data structure containing load cases
call IO_open_file(myUnit,trim(loadCaseFile)) call IO_open_file(myUnit,trim(loadCaseFile))
rewind(myUnit) rewind(myUnit)
do do
@ -156,58 +158,62 @@ program DAMASK_spectral_Driver
100 if ((N_l + N_Fdot /= N_n) .or. (N_n /= N_t)) & ! sanity check 100 if ((N_l + N_Fdot /= N_n) .or. (N_n /= N_t)) & ! sanity check
call IO_error(error_ID=837_pInt,ext_msg = trim(loadCaseFile)) ! error message for incomplete loadcase call IO_error(error_ID=837_pInt,ext_msg = trim(loadCaseFile)) ! error message for incomplete loadcase
allocate (bc(N_n)) allocate (loadCases(N_n))
loadCases%P%myType='p'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! reading the load case and assign values to the allocated data structure ! reading the load case and assign values to the allocated data structure
rewind(myUnit) rewind(myUnit)
do do
read(myUnit,'(a1024)',END = 101) line read(myUnit,'(a1024)',END = 101) line
if (IO_isBlank(line)) cycle ! skip empty lines if (IO_isBlank(line)) cycle ! skip empty lines
currentLoadcase = currentLoadcase + 1_pInt currentLoadCase = currentLoadCase + 1_pInt
positions = IO_stringPos(line,maxNchunksLoadcase) positions = IO_stringPos(line,maxNchunksLoadcase)
do i = 1_pInt,maxNchunksLoadcase do i = 1_pInt,maxNchunksLoadcase
select case (IO_lc(IO_stringValue(line,positions,i))) select case (IO_lc(IO_stringValue(line,positions,i)))
case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient') ! assign values for the deformation BC matrix case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient') ! assign values for the deformation BC matrix
bc(currentLoadcase)%velGradApplied = & if (IO_lc(IO_stringValue(line,positions,i)) == 'l'.or. & ! in case of given L, set flag to true
(IO_lc(IO_stringValue(line,positions,i)) == 'l'.or. & ! in case of given L, set flag to true IO_lc(IO_stringValue(line,positions,i)) == 'velocitygrad'.or.&
IO_lc(IO_stringValue(line,positions,i)) == 'velocitygrad'.or.& IO_lc(IO_stringValue(line,positions,i)) == 'velgrad'.or.&
IO_lc(IO_stringValue(line,positions,i)) == 'velgrad'.or.& IO_lc(IO_stringValue(line,positions,i)) == 'velocitygradient') then
IO_lc(IO_stringValue(line,positions,i)) == 'velocitygradient') loadCases(currentLoadCase)%deformation%myType = 'l'
temp_valueVector = 0.0_pReal else
temp_maskVector = .false. loadCases(currentLoadCase)%deformation%myType = 'fdot'
endif
forall (j = 1_pInt:9_pInt) temp_maskVector(j) = IO_stringValue(line,positions,i+j) /= '*' forall (j = 1_pInt:9_pInt) temp_maskVector(j) = IO_stringValue(line,positions,i+j) /= '*'
do j = 1_pInt,9_pInt do j = 1_pInt,9_pInt
if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,positions,i+j) if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,positions,i+j)
enddo enddo
bc(currentLoadcase)%maskDeformation = transpose(reshape(temp_maskVector,[ 3,3])) loadCases(currentLoadCase)%deformation%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))
bc(currentLoadcase)%deformation = math_plain9to33(temp_valueVector) loadCases(currentLoadCase)%deformation%maskFloat = merge(ones,zeroes,&
loadCases(currentLoadCase)%deformation%maskLogical)
loadCases(currentLoadCase)%deformation%values = math_plain9to33(temp_valueVector)
case('p','pk1','piolakirchhoff','stress') case('p','pk1','piolakirchhoff','stress')
temp_valueVector = 0.0_pReal temp_valueVector = 0.0_pReal
forall (j = 1_pInt:9_pInt) bc(currentLoadcase)%maskStressVector(j) =& forall (j = 1_pInt:9_pInt) temp_maskVector(j) = IO_stringValue(line,positions,i+j) /= '*'
IO_stringValue(line,positions,i+j) /= '*'
do j = 1_pInt,9_pInt do j = 1_pInt,9_pInt
if (bc(currentLoadcase)%maskStressVector(j)) temp_valueVector(j) =& if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,positions,i+j)
IO_floatValue(line,positions,i+j) ! assign values for the bc(currentLoadcase)%stress matrix
enddo enddo
bc(currentLoadcase)%maskStress = transpose(reshape(bc(currentLoadcase)%maskStressVector,[ 3,3])) loadCases(currentLoadCase)%P%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))
bc(currentLoadcase)%stress = math_plain9to33(temp_valueVector) loadCases(currentLoadCase)%P%maskFloat = merge(ones,zeroes,&
loadCases(currentLoadCase)%P%maskLogical)
loadCases(currentLoadCase)%P%values = math_plain9to33(temp_valueVector)
case('t','time','delta') ! increment time case('t','time','delta') ! increment time
bc(currentLoadcase)%time = IO_floatValue(line,positions,i+1_pInt) loadCases(currentLoadCase)%time = IO_floatValue(line,positions,i+1_pInt)
case('temp','temperature') ! starting temperature case('temp','temperature') ! starting temperature
bc(currentLoadcase)%temperature = IO_floatValue(line,positions,i+1_pInt) loadCases(currentLoadCase)%temperature = IO_floatValue(line,positions,i+1_pInt)
case('n','incs','increments','steps') ! number of increments case('n','incs','increments','steps') ! number of increments
bc(currentLoadcase)%incs = IO_intValue(line,positions,i+1_pInt) loadCases(currentLoadCase)%incs = IO_intValue(line,positions,i+1_pInt)
case('logincs','logincrements','logsteps') ! number of increments (switch to log time scaling) case('logincs','logincrements','logsteps') ! number of increments (switch to log time scaling)
bc(currentLoadcase)%incs = IO_intValue(line,positions,i+1_pInt) loadCases(currentLoadCase)%incs = IO_intValue(line,positions,i+1_pInt)
bc(currentLoadcase)%logscale = 1_pInt loadCases(currentLoadCase)%logscale = 1_pInt
case('f','freq','frequency','outputfreq') ! frequency of result writings case('f','freq','frequency','outputfreq') ! frequency of result writings
bc(currentLoadcase)%outputfrequency = IO_intValue(line,positions,i+1_pInt) loadCases(currentLoadCase)%outputfrequency = IO_intValue(line,positions,i+1_pInt)
case('r','restart','restartwrite') ! frequency of writing restart information case('r','restart','restartwrite') ! frequency of writing restart information
bc(currentLoadcase)%restartfrequency = max(0_pInt,IO_intValue(line,positions,i+1_pInt)) loadCases(currentLoadCase)%restartfrequency = max(0_pInt,IO_intValue(line,positions,i+1_pInt))
case('guessreset','dropguessing') case('guessreset','dropguessing')
bc(currentLoadcase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory loadCases(currentLoadCase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory
case('euler') ! rotation of currentLoadcase given in euler angles case('euler') ! rotation of currentLoadCase given in euler angles
l = 0_pInt ! assuming values given in radians l = 0_pInt ! assuming values given in radians
k = 1_pInt ! assuming keyword indicating degree/radians k = 1_pInt ! assuming keyword indicating degree/radians
select case (IO_lc(IO_stringValue(line,positions,i+1_pInt))) select case (IO_lc(IO_stringValue(line,positions,i+1_pInt)))
@ -215,66 +221,75 @@ program DAMASK_spectral_Driver
l = 1_pInt ! for conversion from degree to radian l = 1_pInt ! for conversion from degree to radian
case('rad','radian') case('rad','radian')
case default case default
k = 0_pInt ! immediately reading in angles, assuming radians k = 0_pInt ! immediately readingk in angles, assuming radians
end select end select
forall(j = 1_pInt:3_pInt) temp33_Real(j,1) = & forall(j = 1_pInt:3_pInt) temp33_Real(j,1) = &
IO_floatValue(line,positions,i+k+j) * real(l,pReal) * inRad IO_floatValue(line,positions,i+k+j) * real(l,pReal) * inRad
bc(currentLoadcase)%rotation = math_EulerToR(temp33_Real(:,1)) loadCases(currentLoadCase)%rotation = math_EulerToR(temp33_Real(:,1))
case('rotation','rot') ! assign values for the rotation of currentLoadcase matrix case('rotation','rot') ! assign values for the rotation of currentLoadCase matrix
temp_valueVector = 0.0_pReal temp_valueVector = 0.0_pReal
forall (j = 1_pInt:9_pInt) temp_valueVector(j) = IO_floatValue(line,positions,i+j) forall (j = 1_pInt:9_pInt) temp_valueVector(j) = IO_floatValue(line,positions,i+j)
bc(currentLoadcase)%rotation = math_plain9to33(temp_valueVector) loadCases(currentLoadCase)%rotation = math_plain9to33(temp_valueVector)
end select end select
enddo; enddo enddo; enddo
101 close(myUnit) 101 close(myUnit)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! consistency checks and output of load case ! consistency checks and output of load case
bc(1)%followFormerTrajectory = .false. ! cannot guess along trajectory for first inc of first currentLoadcase loadCases(1)%followFormerTrajectory = .false. ! cannot guess along trajectory for first inc of first currentLoadCase
errorID = 0_pInt errorID = 0_pInt
checkLoadcases: do currentLoadcase = 1_pInt, size(bc) checkLoadcases: do currentLoadCase = 1_pInt, size(loadCases)
write (loadcase_string, '(i6)' ) currentLoadcase write (loadcase_string, '(i6)' ) currentLoadCase
write(6,'(a)') '=============================================================' write(6,'(2x,a,i6)') 'load case: ', currentLoadCase
write(6,'(a,i6)') 'currentLoadcase: ', currentLoadcase
if (.not. bc(currentLoadcase)%followFormerTrajectory) write(6,'(a)') 'drop guessing along trajectory' if (.not. loadCases(currentLoadCase)%followFormerTrajectory) write(6,'(2x,a)') 'drop guessing along trajectory'
if (bc(currentLoadcase)%velGradApplied) then if (loadCases(currentLoadCase)%deformation%myType=='l') then
do j = 1_pInt, 3_pInt do j = 1_pInt, 3_pInt
if (any(bc(currentLoadcase)%maskDeformation(j,1:3) .eqv. .true.) .and. & if (any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .true.) .and. &
any(bc(currentLoadcase)%maskDeformation(j,1:3) .eqv. .false.)) errorID = 832_pInt ! each row should be either fully or not at all defined any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .false.)) errorID = 832_pInt ! each row should be either fully or not at all defined
enddo enddo
write(6,'(a)')'velocity gradient:' write(6,'(2x,a)') 'velocity gradient:'
else else
write(6,'(a)')'deformation gradient rate:' write(6,'(2x,a)') 'deformation gradient rate:'
endif endif
write (6,'(3(3(f12.7,1x)/))',advance='no') merge(math_transpose33(bc(currentLoadcase)%deformation),& write (6,'(3(3(3x,f12.7,1x)/))',advance='no') merge(math_transpose33(loadCases(currentLoadCase)%deformation%values),&
reshape(spread(DAMASK_NaN,1,9),[ 3,3]),transpose(bc(currentLoadcase)%maskDeformation)) reshape(spread(DAMASK_NaN,1,9),[ 3,3]),transpose(loadCases(currentLoadCase)%deformation%maskLogical))
write (6,'(a,/,3(3(f12.7,1x)/))',advance='no') ' stress / GPa:',& write (6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'stress / GPa:',&
1e-9_pReal*merge(math_transpose33(bc(currentLoadcase)%stress),& 1e-9_pReal*merge(math_transpose33(loadCases(currentLoadCase)%P%values),&
reshape(spread(DAMASK_NaN,1,9),[ 3,3]),transpose(bc(currentLoadcase)%maskStress)) reshape(spread(DAMASK_NaN,1,9),[ 3,3]),transpose(loadCases(currentLoadCase)%P%maskLogical))
if (any(bc(currentLoadcase)%rotation /= math_I3)) & if (any(loadCases(currentLoadCase)%rotation /= math_I3)) &
write (6,'(a,/,3(3(f12.7,1x)/))',advance='no') ' rotation of loadframe:',& write (6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',&
math_transpose33(bc(currentLoadcase)%rotation) math_transpose33(loadCases(currentLoadCase)%rotation)
write(6,'(a,f12.6)') 'temperature:', bc(currentLoadcase)%temperature write(6,'(2x,a,f12.6)') 'temperature:', loadCases(currentLoadCase)%temperature
write(6,'(a,f12.6)') 'time: ', bc(currentLoadcase)%time write(6,'(2x,a,f12.6)') 'time: ', loadCases(currentLoadCase)%time
write(6,'(a,i5)') 'increments: ', bc(currentLoadcase)%incs write(6,'(2x,a,i5)') 'increments: ', loadCases(currentLoadCase)%incs
write(6,'(a,i5)') 'output frequency: ', bc(currentLoadcase)%outputfrequency write(6,'(2x,a,i5)') 'output frequency: ', loadCases(currentLoadCase)%outputfrequency
write(6,'(a,i5)') 'restart frequency: ', bc(currentLoadcase)%restartfrequency write(6,'(2x,a,i5)') 'restart frequency: ', loadCases(currentLoadCase)%restartfrequency
if (any(bc(currentLoadcase)%maskStress .eqv. bc(currentLoadcase)%maskDeformation)) errorID = 831_pInt ! exclusive or masking only if (any(loadCases(currentLoadCase)%P%maskLogical .eqv. loadCases(currentLoadCase)%deformation%maskLogical)) errorID = 831_pInt ! exclusive or masking only
if (any(bc(currentLoadcase)%maskStress .and. transpose(bc(currentLoadcase)%maskStress) .and. & if (any(loadCases(currentLoadCase)%P%maskLogical .and. transpose(loadCases(currentLoadCase)%P%maskLogical) .and. &
reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) & reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) &
errorID = 838_pInt ! no rotation is allowed by stress BC errorID = 838_pInt ! no rotation is allowed by stress BC
if (any(abs(math_mul33x33(bc(currentLoadcase)%rotation,math_transpose33(bc(currentLoadcase)%rotation))& if (any(abs(math_mul33x33(loadCases(currentLoadCase)%rotation,math_transpose33(loadCases(currentLoadCase)%rotation))&
-math_I3) > reshape(spread(rotation_tol,1,9),[ 3,3]))& -math_I3) > reshape(spread(rotation_tol,1,9),[ 3,3]))&
.or. abs(math_det33(bc(currentLoadcase)%rotation)) > 1.0_pReal + rotation_tol)& .or. abs(math_det33(loadCases(currentLoadCase)%rotation)) > 1.0_pReal + rotation_tol)&
errorID = 846_pInt ! given rotation matrix contains strain errorID = 846_pInt ! given rotation matrix contains strain
if (bc(currentLoadcase)%time < 0.0_pReal) errorID = 834_pInt ! negative time increment if (loadCases(currentLoadCase)%time < 0.0_pReal) errorID = 834_pInt ! negative time increment
if (bc(currentLoadcase)%incs < 1_pInt) errorID = 835_pInt ! non-positive incs count if (loadCases(currentLoadCase)%incs < 1_pInt) errorID = 835_pInt ! non-positive incs count
if (bc(currentLoadcase)%outputfrequency < 1_pInt) errorID = 836_pInt ! non-positive result frequency if (loadCases(currentLoadCase)%outputfrequency < 1_pInt) errorID = 836_pInt ! non-positive result frequency
if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string) if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string)
enddo checkLoadcases enddo checkLoadcases
select case (myspectralsolver)
case (DAMASK_spectral_SolverBasic_label)
call basic_init()
!case (DAMASK_spectral_SolverAL_label)
! call AL_init()
end select
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! write header of output file ! write header of output file
if (appendToOutFile) then if (appendToOutFile) then
@ -286,64 +301,53 @@ program DAMASK_spectral_Driver
write(538) 'load', trim(loadCaseFile) write(538) 'load', trim(loadCaseFile)
write(538) 'workingdir', trim(getSolverWorkingDirectoryName()) write(538) 'workingdir', trim(getSolverWorkingDirectoryName())
write(538) 'geometry', trim(geometryFile) write(538) 'geometry', trim(geometryFile)
write(538) 'resolution', mesh_spectral_getResolution() write(538) 'resolution', res
write(538) 'dimension', mesh_spectral_getDimension() write(538) 'dimension', geomdim
write(538) 'materialpoint_sizeResults', materialpoint_sizeResults write(538) 'materialpoint_sizeResults', materialpoint_sizeResults
write(538) 'loadcases', size(bc) write(538) 'loadcases', size(loadCases)
write(538) 'frequencies', bc%outputfrequency ! one entry per currentLoadcase write(538) 'frequencies', loadCases%outputfrequency ! one entry per currentLoadCase
write(538) 'times', bc%time ! one entry per currentLoadcase write(538) 'times', loadCases%time ! one entry per currentLoadCase
write(538) 'logscales', bc%logscale write(538) 'logscales', loadCases%logscale
write(538) 'increments', bc%incs ! one entry per currentLoadcase write(538) 'increments', loadCases%incs ! one entry per currentLoadCase
write(538) 'startingIncrement', restartInc - 1_pInt ! start with writing out the previous inc write(538) 'startingIncrement', restartInc - 1_pInt ! start with writing out the previous inc
write(538) 'eoh' ! end of header write(538) 'eoh' ! end of header
write(538) materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! initial (non-deformed or read-in) results write(538) materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:mesh_NcpElems) ! initial (non-deformed or read-in) results
if (debugGeneral) write(6,'(a)') 'Header of result file written out' if (debugGeneral) write(6,'(a)') 'Header of result file written out'
endif endif
select case (myspectralsolver)
case (DAMASK_spectral_SolverBasic_label) !--------------------------------------------------------------------------------------------------
call basic_init() ! loopping over loadcases
loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases)
!case (DAMASK_spectral_SolverAL_label) time0 = time ! currentLoadCase start time
! call AL_init() if (loadCases(currentLoadCase)%followFormerTrajectory) then
end select
!##################################################################################################
! Loop over loadcases defined in the currentLoadcase file
!##################################################################################################
loadCaseLooping: do currentLoadcase = 1_pInt, size(bc)
time0 = time ! currentLoadcase start time
if (bc(currentLoadcase)%followFormerTrajectory) then
guessmode = 1.0_pReal guessmode = 1.0_pReal
else else
guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first inc guessmode = 0.0_pReal ! change of load case, homogeneous guess for the first inc
endif endif
!################################################################################################## !--------------------------------------------------------------------------------------------------
! loop oper incs defined in input file for current currentLoadcase ! loop oper incs defined in input file for current currentLoadCase
!################################################################################################## incLooping: do inc = 1_pInt, loadCases(currentLoadCase)%incs
incLooping: do inc = 1_pInt, bc(currentLoadcase)%incs
totalIncsCounter = totalIncsCounter + 1_pInt totalIncsCounter = totalIncsCounter + 1_pInt
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! forwarding time ! forwarding time
timeinc_old = timeinc timeinc_old = timeinc
if (bc(currentLoadcase)%logscale == 0_pInt) then ! linear scale if (loadCases(currentLoadCase)%logscale == 0_pInt) then ! linear scale
timeinc = bc(currentLoadcase)%time/bc(currentLoadcase)%incs ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used timeinc = loadCases(currentLoadCase)%time/loadCases(currentLoadCase)%incs ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used
else else
if (currentLoadcase == 1_pInt) then ! 1st currentLoadcase of logarithmic scale if (currentLoadCase == 1_pInt) then ! 1st currentLoadCase of logarithmic scale
if (inc == 1_pInt) then ! 1st inc of 1st currentLoadcase of logarithmic scale if (inc == 1_pInt) then ! 1st inc of 1st currentLoadCase of logarithmic scale
timeinc = bc(1)%time*(2.0_pReal**real( 1_pInt-bc(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd timeinc = loadCases(1)%time*(2.0_pReal**real( 1_pInt-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd
else ! not-1st inc of 1st currentLoadcase of logarithmic scale else ! not-1st inc of 1st currentLoadCase of logarithmic scale
timeinc = bc(1)%time*(2.0_pReal**real(inc-1_pInt-bc(1)%incs ,pReal)) timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1_pInt-loadCases(1)%incs ,pReal))
endif endif
else ! not-1st currentLoadcase of logarithmic scale else ! not-1st currentLoadCase of logarithmic scale
timeinc = time0 *( (1.0_pReal + bc(currentLoadcase)%time/time0 )**(real( inc,pReal)/& timeinc = time0 *( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc,pReal)/&
real(bc(currentLoadcase)%incs ,pReal))& real(loadCases(currentLoadCase)%incs ,pReal))&
-(1.0_pReal + bc(currentLoadcase)%time/time0 )**(real( (inc-1_pInt),pReal)/& -(1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( (inc-1_pInt),pReal)/&
real(bc(currentLoadcase)%incs ,pReal)) ) real(loadCases(currentLoadCase)%incs ,pReal)) )
endif endif
endif endif
time = time + timeinc time = time + timeinc
@ -360,22 +364,20 @@ program DAMASK_spectral_Driver
case (DAMASK_spectral_SolverBasic_label) case (DAMASK_spectral_SolverBasic_label)
solres = basic_solution (& solres = basic_solution (&
guessmode,timeinc,timeinc_old, & guessmode,timeinc,timeinc_old, &
P_BC = bc(currentLoadcase)%stress, & P_BC = loadCases(currentLoadCase)%P, &
F_BC = bc(currentLoadcase)%deformation, & F_BC = loadCases(currentLoadCase)%deformation, &
! temperature_bc = bc(currentLoadcase)%temperature, & temperature_bc = loadCases(currentLoadCase)%temperature, &
mask_stressVector = bc(currentLoadcase)%maskStressVector, & rotation_BC = loadCases(currentLoadCase)%rotation)
velgrad = bc(currentLoadcase)%velGradApplied, &
rotation_BC = bc(currentLoadcase)%rotation)
! case (DAMASK_spectral_SolverAL_label) ! case (DAMASK_spectral_SolverAL_label)
! solres = AL_solution (& ! solres = AL_solution (&
! guessmode,timeinc,timeinc_old, & ! guessmode,timeinc,timeinc_old, &
! P_BC = bc(currentLoadcase)%stress, & ! P_BC = loadCases(currentLoadCase)%stress, &
! F_BC = bc(currentLoadcase)%deformation, & ! F_BC = loadCases(currentLoadCase)%deformation, &
! ! temperature_bc = bc(currentLoadcase)%temperature, & ! ! temperature_bc = loadCases(currentLoadCase)%temperature, &
! mask_stressVector = bc(currentLoadcase)%maskStressVector, & ! mask_stressVector = loadCases(currentLoadCase)%maskStressVector, &
! velgrad = bc(currentLoadcase)%velGradApplied, & ! velgrad = loadCases(currentLoadCase)%velGradApplied, &
! rotation_BC = bc(currentLoadcase)%rotation) ! rotation_BC = loadCases(currentLoadCase)%rotation)
end select end select
@ -389,17 +391,18 @@ program DAMASK_spectral_Driver
notConvergedCounter = notConvergedCounter + 1_pInt notConvergedCounter = notConvergedCounter + 1_pInt
endif endif
if (mod(inc,bc(currentLoadcase)%outputFrequency) == 0_pInt) then ! at output frequency if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) then ! at output frequency
write(6,'(a)') '' write(6,'(a)') ''
write(6,'(a)') '... writing results to file ......................................' write(6,'(a)') '... writing results to file ......................................'
write(538) materialpoint_results(1_pInt:materialpoint_sizeResults,1,1_pInt:Npoints) ! write result to file write(538) materialpoint_results ! write result to file
endif endif
endif ! end calculation/forwarding endif ! end calculation/forwarding
guessmode = 1.0_pReal ! keep guessing along former trajectory during same currentLoadcase guessmode = 1.0_pReal ! keep guessing along former trajectory during same currentLoadCase
enddo incLooping enddo incLooping
enddo loadCaseLooping enddo loadCaseLooping
select case (myspectralsolver) select case (myspectralsolver)
case (DAMASK_spectral_SolverBasic_label) case (DAMASK_spectral_SolverBasic_label)
@ -409,6 +412,7 @@ program DAMASK_spectral_Driver
! call AL_destroy() ! call AL_destroy()
! !
end select end select
write(6,'(a)') '' write(6,'(a)') ''
write(6,'(a)') '##################################################################' write(6,'(a)') '##################################################################'
write(6,'(i6.6,a,i6.6,a,f5.1,a)') convergedCounter, ' out of ', & write(6,'(i6.6,a,i6.6,a,f5.1,a)') convergedCounter, ' out of ', &

1164
code/DAMASK_spectral_SolverAL.f90
View File

File diff suppressed because it is too large Load Diff

360
code/DAMASK_spectral_SolverBasic.f90
View File

@ -1,5 +1,5 @@
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!* $Id$ ! $Id$
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
@ -10,170 +10,194 @@ module DAMASK_spectral_SolverBasic
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment) use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
use DAMASK_spectral_Utilities use prec, only: &
pInt, &
pReal
use math, only: & use math, only: &
math_I3, & math_I3
math_mul33x33,
use mesh, only : & use DAMASK_spectral_Utilities, only: &
mesh_spectral_getResolution, & solutionState
mesh_spectral_getDimension, &
math_rotate_backward33, &
math_transpose33,&
math_mul3333xx33, &
math_eigenvalues33
implicit none implicit none
character (len=*), parameter, public :: & character (len=*), parameter, public :: &
DAMASK_spectral_SolverBasic_label = 'basic' DAMASK_spectral_SolverBasic_label = 'basic'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! common pointwise data ! pointwise data
real(pReal), dimension(:,:,:,:,:), allocatable :: F, F_lastInc, P real(pReal), private, dimension(:,:,:,:,:), allocatable :: F, F_lastInc, P
real(pReal), dimension(:,:,:,:), allocatable :: coordinates real(pReal), private, dimension(:,:,:,:), allocatable :: coordinates
real(pReal), dimension(:,:,:), allocatable :: temperature real(pReal), private, dimension(:,:,:), allocatable :: temperature
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc. ! stress, stiffness and compliance average etc.
real(pReal), dimension(3,3) :: & real(pReal), private, dimension(3,3) :: &
F_aim = math_I3, & F_aim = math_I3, &
F_aim_lastInc = math_I3 F_aim_lastInc = math_I3
real(pReal), dimension(3,3,3,3) :: & real(pReal), private,dimension(3,3,3,3) :: &
C = 0.0_pReal C = 0.0_pReal
contains contains
subroutine basic_init() !--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
subroutine basic_init()
use IO, only: & use IO, only: &
IO_read_JobBinaryFile, & IO_read_JobBinaryFile, &
IO_write_JobBinaryFile IO_write_JobBinaryFile
use FEsolving, only: & use FEsolving, only: &
restartInc restartInc
use DAMASK_interface, only: & use DAMASK_interface, only: &
getSolverJobName getSolverJobName
implicit none use DAMASK_spectral_Utilities, only: &
integer(pInt) :: i,j,k Utilities_init, &
Utilities_constitutiveResponse, &
Utilities_updateGamma, &
debugrestart
real(pReal), dimension(3,3) :: temp33_Real use mesh, only: &
res, &
geomdim
write(6,'(a)') '' implicit none
write(6,'(a)') ' <<<+- DAMASK_spectral_solverBasic init -+>>>'
write(6,'(a)') ' $Id$' integer(pInt) :: i,j,k
real(pReal), dimension(3,3) :: temp33_Real
call Utilities_Init()
write(6,'(a)') ''
write(6,'(a)') ' <<<+- DAMASK_spectral_solverBasic init -+>>>'
write(6,'(a)') ' $Id$'
#include "compilation_info.f90" #include "compilation_info.f90"
write(6,'(a)') '' write(6,'(a)') ''
call Utilities_Init()
allocate (F ( res(1), res(2),res(3),3,3), source = 0.0_pReal)
allocate (F_lastInc ( res(1), res(2),res(3),3,3), source = 0.0_pReal) allocate (F ( res(1), res(2),res(3),3,3), source = 0.0_pReal)
allocate (P ( res(1), res(2),res(3),3,3), source = 0.0_pReal) allocate (F_lastInc ( res(1), res(2),res(3),3,3), source = 0.0_pReal)
allocate (coordinates( res(1), res(2),res(3),3), source = 0.0_pReal) allocate (P ( res(1), res(2),res(3),3,3), source = 0.0_pReal)
allocate (temperature( res(1), res(2),res(3)), source = 0.0_pReal) allocate (coordinates( res(1), res(2),res(3),3), source = 0.0_pReal)
allocate (temperature( res(1), res(2),res(3)), source = 0.0_pReal)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! init fields ! init fields
if (restartInc == 1_pInt) then ! no deformation (no restart) if (restartInc == 1_pInt) then ! no deformation (no restart)
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
F(i,j,k,1:3,1:3) = math_I3 F(i,j,k,1:3,1:3) = math_I3
F_lastInc(i,j,k,1:3,1:3) = math_I3 F_lastInc(i,j,k,1:3,1:3) = math_I3
coordinates(i,j,k,1:3) = geomdim/real(res,pReal)*real([i,j,k],pReal) & coordinates(i,j,k,1:3) = geomdim/real(res,pReal)*real([i,j,k],pReal) &
- geomdim/real(2_pInt*res,pReal) - geomdim/real(2_pInt*res,pReal)
enddo; enddo; enddo enddo; enddo; enddo
elseif (restartInc > 1_pInt) then ! using old values from file elseif (restartInc > 1_pInt) then ! using old values from file
if (debugRestart) write(6,'(a,i6,a)') 'Reading values of increment ',& if (debugRestart) write(6,'(a,i6,a)') 'Reading values of increment ',&
restartInc - 1_pInt,' from file' restartInc - 1_pInt,' from file'
call IO_read_jobBinaryFile(777,'convergedSpectralDefgrad',& call IO_read_jobBinaryFile(777,'convergedSpectralDefgrad',&
trim(getSolverJobName()),size(F)) trim(getSolverJobName()),size(F))
read (777,rec=1) F read (777,rec=1) F
close (777) close (777)
call IO_read_jobBinaryFile(777,'convergedSpectralDefgrad_lastInc',& call IO_read_jobBinaryFile(777,'convergedSpectralDefgrad_lastInc',&
trim(getSolverJobName()),size(F_lastInc)) trim(getSolverJobName()),size(F_lastInc))
read (777,rec=1) F_lastInc read (777,rec=1) F_lastInc
close (777) close (777)
call IO_read_jobBinaryFile(777,'F_aim',trim(getSolverJobName()),size(F_aim)) call IO_read_jobBinaryFile(777,'F_aim',trim(getSolverJobName()),size(F_aim))
read (777,rec=1) F_aim read (777,rec=1) F_aim
close (777) close (777)
call IO_read_jobBinaryFile(777,'F_aim_lastInc',trim(getSolverJobName()),size(F_aim_lastInc)) call IO_read_jobBinaryFile(777,'F_aim_lastInc',trim(getSolverJobName()),size(F_aim_lastInc))
read (777,rec=1) F_aim_lastInc read (777,rec=1) F_aim_lastInc
close (777) close (777)
coordinates = 0.0 ! change it later!!! coordinates = 0.0 ! change it later!!!
endif endif
call Utilities_constitutiveResponse(coordinates,F,F_lastInc,temperature,0.0_pReal,& call Utilities_constitutiveResponse(coordinates,F,F_lastInc,temperature,0.0_pReal,&
P,C,temp33_Real,.false.,math_I3) P,C,temp33_Real,.false.,math_I3)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! reference stiffness ! reference stiffness
if (restartInc == 1_pInt) then if (restartInc == 1_pInt) then
call IO_write_jobBinaryFile(777,'C_ref',size(C)) call IO_write_jobBinaryFile(777,'C_ref',size(C))
write (777,rec=1) C write (777,rec=1) C
close(777) close(777)
elseif (restartInc > 1_pInt) then elseif (restartInc > 1_pInt) then
call IO_read_jobBinaryFile(777,'C_ref',trim(getSolverJobName()),size(C)) call IO_read_jobBinaryFile(777,'C_ref',trim(getSolverJobName()),size(C))
read (777,rec=1) C read (777,rec=1) C
close (777) close (777)
endif endif
call Utilities_updateGamma(C) call Utilities_updateGamma(C)
end subroutine basic_init end subroutine basic_init
type(solutionState) function basic_solution(guessmode,timeinc,timeinc_old,P_BC,F_BC,mask_stressVector,velgrad,rotation_BC)
!--------------------------------------------------------------------------------------------------
!> @brief solution for the basic scheme with internal iterations
!--------------------------------------------------------------------------------------------------
type(solutionState) function basic_solution(guessmode,timeinc,timeinc_old,P_BC,F_BC,temperature_bc,rotation_BC)
use numerics, only: & use numerics, only: &
itmax, & itmax, &
itmin, & itmin, &
update_gamma update_gamma
use math, only: &
math_mul33x33 ,&
math_rotate_backward33, &
math_transpose33, &
math_mul3333xx33, &
deformed_fft
use mesh, only: &
res,&
geomdim
use IO, only: & use IO, only: &
IO_write_JobBinaryFile IO_write_JobBinaryFile
use DAMASK_spectral_Utilities, only: &
boundaryCondition, &
field_real, &
Utilities_forwardField, &
Utilities_maskedCompliance, &
Utilities_forwardFFT, &
Utilities_divergenceRMS, &
Utilities_fourierConvolution, &
Utilities_backwardFFT, &
Utilities_updateGamma, &
Utilities_constitutiveResponse
use FEsolving, only: & use FEsolving, only: &
restartWrite restartWrite
implicit none implicit none
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! input data for solution ! input data for solution
real(pReal), intent(in) :: timeinc, timeinc_old, temperature_bc, guessmode
type(boundaryCondition), intent(in) :: P_BC,F_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
real(pReal), intent(in) :: timeinc, timeinc_old
real(pReal), intent(in) :: guessmode
logical, intent(in) :: velgrad
real(pReal), dimension(3,3), intent(in) :: P_BC,F_BC,rotation_BC
logical, dimension(9), intent(in) :: mask_stressVector
!--------------------------------------------------------------------------------------------------
! loop variables, convergence etc.
real(pReal), dimension(3,3), parameter :: ones = 1.0_pReal, zeroes = 0.0_pReal
real(pReal), dimension(3,3) :: temp33_Real
real(pReal), dimension(3,3,3,3) :: S real(pReal), dimension(3,3,3,3) :: S
real(pReal), dimension(3,3) :: mask_stress, & real(pReal), dimension(3,3) :: deltaF_aim, &
mask_defgrad, &
deltaF_aim, &
F_aim_lab, & F_aim_lab, &
F_aim_lab_lastIter, & F_aim_lab_lastIter, &
P_av P_av
!--------------------------------------------------------------------------------------------------
! loop variables, convergence etc.
real(pReal) :: err_div, err_stress real(pReal) :: err_div, err_stress
integer(pInt) :: iter integer(pInt) :: iter, row, column, i, j, k
integer(pInt) :: i, j, k
logical :: ForwardData logical :: ForwardData
real(pReal) :: defgradDet real(pReal) :: defgradDet, defgradDetMax, defgradDetMin
real(pReal) :: defgradDetMax, defgradDetMin real(pReal), dimension(3,3) :: temp33_Real
mask_stress = merge(ones,zeroes,reshape(mask_stressVector,[3,3]))
mask_defgrad = merge(zeroes,ones,reshape(mask_stressVector,[3,3]))
!--------------------------------------------------------------------------------------------------
! restart information for spectral solver
if (restartWrite) then if (restartWrite) then
write(6,'(a)') 'writing converged results for restart' write(6,'(a)') 'writing converged results for restart'
call IO_write_jobBinaryFile(777,'convergedSpectralDefgrad',size(F_lastInc)) ! writing deformation gradient field to file call IO_write_jobBinaryFile(777,'convergedSpectralDefgrad',size(F_lastInc))
write (777,rec=1) F_LastInc write (777,rec=1) F_LastInc
close (777) close (777)
call IO_write_jobBinaryFile(777,'C',size(C)) call IO_write_jobBinaryFile(777,'C',size(C))
@ -181,18 +205,16 @@ type(solutionState) function basic_solution(guessmode,timeinc,timeinc_old,P_BC,F
close(777) close(777)
endif endif
ForwardData = .True.
if (velgrad) then ! calculate deltaF_aim from given L and current F
deltaF_aim = timeinc * mask_defgrad * math_mul33x33(F_BC, F_aim)
else ! deltaF_aim = fDot *timeinc where applicable
deltaF_aim = timeinc * mask_defgrad * F_BC
endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! winding forward of deformation aim in loadcase system ! winding forward of deformation aim in loadcase system
if (F_BC%myType=='l') then ! calculate deltaF_aim from given L and current F
deltaF_aim = timeinc * F_BC%maskFloat * math_mul33x33(F_BC%values, F_aim)
elseif(F_BC%myType=='fdot') then ! deltaF_aim = fDot *timeinc where applicable
deltaF_aim = timeinc * F_BC%maskFloat * F_BC%values
endif
temp33_Real = F_aim temp33_Real = F_aim
F_aim = F_aim & F_aim = F_aim &
+ guessmode * mask_stress * (F_aim - F_aim_lastInc)*timeinc/timeinc_old & + guessmode * P_BC%maskFloat * (F_aim - F_aim_lastInc)*timeinc/timeinc_old &
+ deltaF_aim + deltaF_aim
F_aim_lastInc = temp33_Real F_aim_lastInc = temp33_Real
F_aim_lab = math_rotate_backward33(F_aim,rotation_BC) ! boundary conditions from load frame into lab (Fourier) frame F_aim_lab = math_rotate_backward33(F_aim,rotation_BC) ! boundary conditions from load frame into lab (Fourier) frame
@ -200,21 +222,17 @@ type(solutionState) function basic_solution(guessmode,timeinc,timeinc_old,P_BC,F
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! update local deformation gradient and coordinates ! update local deformation gradient and coordinates
deltaF_aim = math_rotate_backward33(deltaF_aim,rotation_BC) deltaF_aim = math_rotate_backward33(deltaF_aim,rotation_BC)
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) call Utilities_forwardField(deltaF_aim,timeinc,timeinc_old,guessmode,F_lastInc,F)
temp33_Real = F(i,j,k,1:3,1:3) call deformed_fft(res,geomdim,math_rotate_backward33(F_aim,rotation_BC),1.0_pReal,F_lastInc,coordinates)
F(i,j,k,1:3,1:3) = F(i,j,k,1:3,1:3) & ! decide if guessing along former trajectory or apply homogeneous addon
+ guessmode * (F(i,j,k,1:3,1:3) - F_lastInc(i,j,k,1:3,1:3))*timeinc/timeinc_old& ! guessing...
+ (1.0_pReal-guessmode) * deltaF_aim ! if not guessing, use prescribed average deformation where applicable
F_lastInc(i,j,k,1:3,1:3) = temp33_Real
enddo; enddo; enddo
call deformed_fft(res,geomdim,math_rotate_backward33(F_aim,rotation_BC),& ! calculate current coordinates
1.0_pReal,F_lastInc,coordinates)
iter = 0_pInt !--------------------------------------------------------------------------------------------------
S = Utilities_maskedCompliance(rotation_BC,mask_stressVector,C) ! update stiffness (and gamma operator)
S = Utilities_maskedCompliance(rotation_BC,P_BC%maskLogical,C)
if (update_gamma) call Utilities_updateGamma(C) if (update_gamma) call Utilities_updateGamma(C)
convergenceLoop: do iter = 0_pInt
ForwardData = .True.
convergenceLoop: do while(iter < itmax)
iter = iter + 1_pInt iter = iter + 1_pInt
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -222,78 +240,94 @@ type(solutionState) function basic_solution(guessmode,timeinc,timeinc_old,P_BC,F
write(6,'(a)') '' write(6,'(a)') ''
write(6,'(a)') '==================================================================' write(6,'(a)') '=================================================================='
write(6,'(3(a,i6.6))') ' Iter. ',itmin,' < ',iter,' < ',itmax + 1_pInt write(6,'(3(a,i6.6))') ' Iter. ',itmin,' < ',iter,' < ',itmax + 1_pInt
write(6,'(a,/,3(3(f12.7,1x)/))',advance='no') 'deformation gradient aim =',& write(6,'(a,/,3(3(f12.7,1x)/))',advance='no') 'deformation gradient aim =', &
math_transpose33(F_aim) math_transpose33(F_aim)
F_aim_lab_lastIter = math_rotate_backward33(F_aim,rotation_BC) F_aim_lab_lastIter = math_rotate_backward33(F_aim,rotation_BC)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! evaluate constitutive response ! evaluate constitutive response
print*, 'FLast 111', F_lastInc(1,1,1,1:3,1:3)
call Utilities_constitutiveResponse(coordinates,F_lastInc,F,temperature,timeinc,& call Utilities_constitutiveResponse(coordinates,F_lastInc,F,temperature,timeinc,&
P,C,P_av,ForwardData,rotation_BC) P,C,P_av,ForwardData,rotation_BC)
ForwardData = .False. ForwardData = .False.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! stress BC handling ! stress BC handling
F_aim = F_aim - math_mul3333xx33(S, ((P_av - P_BC))) !S = 0.0 for no bc F_aim = F_aim - math_mul3333xx33(S, ((P_av - P_BC%values))) !S = 0.0 for no bc
err_stress = maxval(mask_stress * (P_av - P_BC)) ! mask = 0.0 for no bc err_stress = maxval(P_BC%maskFloat * (P_av - P_BC%values)) ! mask = 0.0 for no bc
F_aim_lab = math_rotate_backward33(F_aim,rotation_BC) ! boundary conditions from load frame into lab (Fourier) frame
F_aim_lab = math_rotate_backward33(F_aim,rotation_BC) ! boundary conditions from load frame into lab (Fourier) frame
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! updated deformation gradient ! updated deformation gradient using fix point algorithm of basic scheme
field_real = 0.0_pReal field_real = 0.0_pReal
field_real(1:res(1),1:res(2),1:res(3),1:3,1:3) = P field_real(1:res(1),1:res(2),1:res(3),1:3,1:3) = P
call Utilities_forwardFFT() call Utilities_forwardFFT()
err_div = Utilities_divergenceRMS() err_div = Utilities_divergenceRMS()
call Utilities_fourierConvolution(F_aim_lab_lastIter - F_aim_lab) call Utilities_fourierConvolution(F_aim_lab_lastIter - F_aim_lab)
call Utilities_backwardFFT() call Utilities_backwardFFT()
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
F(i,j,k,1:3,1:3) = F(i,j,k,1:3,1:3) - field_real(i,j,k,1:3,1:3) ! F(x)^(n+1) = F(x)^(n) + correction; *wgt: correcting for missing normalization
enddo; enddo; enddo
temp33_real =0.0_pReal basic_solution%converged = basic_Convergeced(err_div,P_av,err_stress,P_av)
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
F(i,j,k,1:3,1:3) = F(i,j,k,1:3,1:3) - field_real(i,j,k,1:3,1:3) ! F(x)^(n+1) = F(x)^(n) + correction; *wgt: correcting for missing normalization
temp33_real = temp33_real + field_real(i,j,k,1:3,1:3)
enddo; enddo; enddo
if (Convergenced(err_div,P_av,err_stress,P_av,iter)) exit
if (basic_solution%converged .and. iter > itmin) exit
enddo convergenceLoop enddo convergenceLoop
end function basic_solution end function basic_solution
logical function Convergenced(err_div,P_av,err_stress,P_av2,iter)
!--------------------------------------------------------------------------------------------------
!> @brief convergence check for basic scheme based on div of P and deviation from stress aim
!--------------------------------------------------------------------------------------------------
logical function basic_Convergeced(err_div,pAvgDiv,err_stress,pAvgStress)
use numerics, only: & use numerics, only: &
itmax, & itmin, &
itmin, & err_div_tol, &
err_div_tol, & err_stress_tolrel, &
err_stress_tolrel, & err_stress_tolabs
err_stress_tolabs
use math, only: &
math_mul33x33, &
math_eigenvalues33, &
math_transpose33
implicit none implicit none
real(pReal), dimension(3,3) :: P_av, P_av2 real(pReal), dimension(3,3), intent(in) :: &
real(pReal) :: err_div, err_stress, field_av_L2 pAvgDiv,&
integer(pInt) :: iter pAvgStress
field_av_L2 = sqrt(maxval(math_eigenvalues33(math_mul33x33(P_av,& ! L_2 norm of average stress (http://mathworld.wolfram.com/SpectralNorm.html) real(pReal), intent(in) :: &
math_transpose33(P_av))))) err_div, &
Convergenced = (iter < itmax) .and. (iter > itmin) .and. & err_stress
all([err_div/field_av_L2/err_div_tol,&
err_stress/min(maxval(abs(P_av2))*err_stress_tolrel,err_stress_tolabs)] < 1.0_pReal) real(pReal) :: &
err_stress_tol, &
pAvgDivL2
write(6,'(a,f6.2,a,es11.4,a)') 'error stress = ', err_stress/min(maxval(abs(P_av2))*err_stress_tolrel,err_stress_tolabs), &
' (',err_stress,' Pa)' pAvgDivL2 = sqrt(maxval(math_eigenvalues33(math_mul33x33(pAvgDiv,math_transpose33(pAvgDiv))))) ! L_2 norm of average stress (http://mathworld.wolfram.com/SpectralNorm.html)
write(6,'(a,f6.2,a,es11.4,a)') 'error divergence = ', err_div/field_av_L2/err_div_tol,& err_stress_tol = min(maxval(abs(pAvgStress))*err_stress_tolrel,err_stress_tolabs)
' (',err_div,' N/m³)'
end function Convergenced basic_Convergeced = all([ err_div/pAvgDivL2/err_div_tol,&
err_stress/err_stress_tol ] < 1.0_pReal)
write(6,'(a,f6.2,a,es11.4,a)') 'error divergence = ', err_div/pAvgDivL2/err_div_tol,&
' (',err_div,' N/m³)'
write(6,'(a,f6.2,a,es11.4,a)') 'error stress = ', err_stress/err_stress_tol, &
' (',err_stress,' Pa)'
end function basic_Convergeced
subroutine basic_destroy() subroutine basic_destroy()
implicit none use DAMASK_spectral_Utilities, only: &
call Utilities_destroy() Utilities_destroy
implicit none
call Utilities_destroy()
end subroutine basic_destroy end subroutine basic_destroy

195
code/DAMASK_spectral_Utilities.f90
View File

@ -11,6 +11,12 @@ module DAMASK_spectral_Utilities
use prec, only: & use prec, only: &
pReal, & pReal, &
pInt pInt
use mesh, only : &
res, &
res1_red, &
geomdim, &
mesh_NcpElems, &
wgt
use math use math
@ -21,16 +27,17 @@ module DAMASK_spectral_Utilities
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! variables storing information for spectral method and FFTW ! variables storing information for spectral method and FFTW
type(C_PTR) , private :: plan_forward, plan_backward ! plans for fftw type(C_PTR), private :: plan_forward, plan_backward ! plans for fftw
real(pReal), private, dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat ! gamma operator (field) for spectral method real(pReal), private, dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat ! gamma operator (field) for spectral method
real(pReal), private, dimension(3,3,3,3) :: C_ref real(pReal), private, dimension(:,:,:,:), allocatable :: xi ! wave vector field for divergence and for gamma operator
real(pReal), private, dimension(:,:,:,:), allocatable :: xi ! wave vector field for divergence and for gamma operator complex(pReal),private, dimension(:,:,:,:,:), pointer :: field_fourier
real(pReal), public, dimension(:,:,:,:,:), pointer :: field_real real(pReal), private, dimension(3,3,3,3) :: C_ref
complex(pReal),private, dimension(:,:,:,:,:), pointer :: field_fourier
real(pReal), public, dimension(:,:,:,:,:), pointer :: field_real
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! debug fftw ! debug fftw
type(C_PTR), private :: plan_scalarField_forth, plan_scalarField_back type(C_PTR), private :: plan_scalarField_forth, plan_scalarField_back
complex(pReal),private, dimension(:,:,:), pointer :: scalarField_real complex(pReal),private, dimension(:,:,:), pointer :: scalarField_real
complex(pReal),private, dimension(:,:,:), pointer :: scalarField_fourier complex(pReal),private, dimension(:,:,:), pointer :: scalarField_fourier
@ -41,40 +48,33 @@ module DAMASK_spectral_Utilities
complex(pReal), private, dimension(:,:,:,:), pointer :: divergence_fourier complex(pReal), private, dimension(:,:,:,:), pointer :: divergence_fourier
real(pReal), dimension(:,:,:,:), allocatable :: divergence_post real(pReal), dimension(:,:,:,:), allocatable :: divergence_post
type BC_type
real(pReal), dimension(3,3) :: values
real(pReal), dimension(3,3) :: maskFloat
logical, dimension(3,3) :: maskLogical
character(20) :: myType
end type BC_type
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!variables controlling debugging !variables controlling debugging
logical :: debugGeneral, debugDivergence, debugRestart, debugFFTW logical,public :: debugGeneral, debugDivergence, debugRestart, debugFFTW
real(pReal), dimension(3) :: geomdim = 0.0_pReal, virt_dim = 0.0_pReal ! physical dimension of volume element per direction
integer(pInt), dimension(3) :: res = 1_pInt
real(pReal) :: wgt
integer(pInt) :: res1_red, Npoints
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! solution state ! derived types
type solutionState type solutionState
logical :: converged = .false. logical :: converged = .false.
logical :: regrid = .false. logical :: regrid = .false.
logical :: term_ill = .false. logical :: term_ill = .false.
end type solutionState end type solutionState
type boundaryCondition
real(pReal), dimension(3,3) :: values = 0.0_pReal
real(pReal), dimension(3,3) :: maskFloat = 0.0_pReal
logical, dimension(3,3) :: maskLogical = .false.
character(len=64) :: myType = 'None'
end type boundaryCondition
contains contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields, sets debug flags, create plans for fftw
!--------------------------------------------------------------------------------------------------
subroutine Utilities_init() subroutine Utilities_init()
use mesh, only : &
mesh_spectral_getResolution, &
mesh_spectral_getDimension
use numerics, only: & use numerics, only: &
divergence_correction, &
DAMASK_NumThreadsInt, & DAMASK_NumThreadsInt, &
fftw_planner_flag, & fftw_planner_flag, &
fftw_timelimit, & fftw_timelimit, &
@ -88,11 +88,13 @@ subroutine Utilities_init()
debug_spectralRestart, & debug_spectralRestart, &
debug_spectralFFTW debug_spectralFFTW
use mesh, only : &
virt_dim
implicit none implicit none
integer(pInt) :: i, j, k
integer(pInt) :: i, j, k, ierr
integer(pInt), dimension(3) :: k_s integer(pInt), dimension(3) :: k_s
!$ integer(pInt) :: ierr
type(C_PTR) :: tensorField ! field in real and fourier space type(C_PTR) :: tensorField ! field in real and fourier space
type(C_PTR) :: scalarField_realC, scalarField_fourierC type(C_PTR) :: scalarField_realC, scalarField_fourierC
type(C_PTR) :: divergence type(C_PTR) :: divergence
@ -111,15 +113,8 @@ subroutine Utilities_init()
debugRestart = iand(debug_level(debug_spectral),debug_spectralRestart) /= 0 debugRestart = iand(debug_level(debug_spectral),debug_spectralRestart) /= 0
debugFFTW = iand(debug_level(debug_spectral),debug_spectralFFTW) /= 0 debugFFTW = iand(debug_level(debug_spectral),debug_spectralFFTW) /= 0
!################################################################################################## !--------------------------------------------------------------------------------------------------
! initialization ! allocation
!##################################################################################################
res = mesh_spectral_getResolution()
geomdim = mesh_spectral_getDimension()
res1_red = res(1)/2_pInt + 1_pInt
Npoints = res(1)*res(2)*res(3)
wgt = 1.0/real(Npoints,pReal)
allocate (xi (3,res1_red,res(2),res(3)), source = 0.0_pReal) ! start out isothermally allocate (xi (3,res1_red,res(2),res(3)), source = 0.0_pReal) ! start out isothermally
tensorField = fftw_alloc_complex(int(res1_red*res(2)*res(3)*9_pInt,C_SIZE_T)) ! allocate continous data using a C function, C_SIZE_T is of type integer(8) tensorField = fftw_alloc_complex(int(res1_red*res(2)*res(3)*9_pInt,C_SIZE_T)) ! allocate continous data using a C function, C_SIZE_T is of type integer(8)
call c_f_pointer(tensorField, field_real, [ res(1)+2_pInt,res(2),res(3),3,3]) ! place a pointer for a real representation on tensorField call c_f_pointer(tensorField, field_real, [ res(1)+2_pInt,res(2),res(3),3,3]) ! place a pointer for a real representation on tensorField
@ -178,14 +173,6 @@ subroutine Utilities_init()
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! calculation of discrete angular frequencies, ordered as in FFTW (wrap around) ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around)
if (divergence_correction) then
do i = 1_pInt, 3_pInt
if (i /= minloc(geomdim,1) .and. i /= maxloc(geomdim,1)) virt_dim = geomdim/geomdim(i)
enddo
else
virt_dim = geomdim
endif
do k = 1_pInt, res(3) do k = 1_pInt, res(3)
k_s(3) = k - 1_pInt k_s(3) = k - 1_pInt
if(k > res(3)/2_pInt + 1_pInt) k_s(3) = k_s(3) - res(3) if(k > res(3)/2_pInt + 1_pInt) k_s(3) = k_s(3) - res(3)
@ -202,59 +189,65 @@ subroutine Utilities_init()
else ! precalculation of gamma_hat field else ! precalculation of gamma_hat field
allocate (gamma_hat(res1_red ,res(2),res(3),3,3,3,3), source =0.0_pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 allocate (gamma_hat(res1_red ,res(2),res(3),3,3,3,3), source =0.0_pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
endif endif
end subroutine Utilities_init end subroutine Utilities_init
!--------------------------------------------------------------------------------------------------
!> @brief updates references stiffness and potentially precalculated gamma operator
!--------------------------------------------------------------------------------------------------
subroutine Utilities_updateGamma(C) subroutine Utilities_updateGamma(C)
use numerics, only: & use numerics, only: &
memory_efficient memory_efficient
implicit none implicit none
real(pReal), dimension(3,3,3,3) :: C real(pReal), dimension(3,3,3,3), intent(in) :: C
real(pReal), dimension(3,3) :: temp33_Real, xiDyad real(pReal), dimension(3,3) :: temp33_Real, xiDyad
integer(pInt) :: i, j, k, l, m, n, o integer(pInt) :: i, j, k, l, m, n, o
C_ref = C
if(.not. memory_efficient) then
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red
if(any([i,j,k] /= 1_pInt)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
xiDyad(l,m) = xi(l, i,j,k)*xi(m, i,j,k)
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
temp33_Real(l,m) = sum(C_ref(l,m,1:3,1:3)*xiDyad)
temp33_Real = math_inv33(temp33_Real)
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, o=1_pInt:3_pInt)&
gamma_hat(i,j,k, l,m,n,o) = temp33_Real(l,n)*xiDyad(m,o)
endif
enddo; enddo; enddo
gamma_hat(1,1,1, 1:3,1:3,1:3,1:3) = 0.0_pReal ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
endif
C_ref = C
if(.not. memory_efficient) then
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red
if(any([i,j,k] /= 1_pInt)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
xiDyad(l,m) = xi(l, i,j,k)*xi(m, i,j,k)
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
temp33_Real(l,m) = sum(C_ref(l,m,1:3,1:3)*xiDyad)
temp33_Real = math_inv33(temp33_Real)
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, o=1_pInt:3_pInt)&
gamma_hat(i,j,k, l,m,n,o) = temp33_Real(l,n)*xiDyad(m,o)
endif
enddo; enddo; enddo
gamma_hat(1,1,1, 1:3,1:3,1:3,1:3) = 0.0_pReal ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
endif
end subroutine Utilities_updateGamma end subroutine Utilities_updateGamma
subroutine Utilities_forwardFFT() !--------------------------------------------------------------------------------------------------
!> @brief forward FFT of data in field_real to field_fourier with highest freqs. removed
!--------------------------------------------------------------------------------------------------
subroutine Utilities_forwardFFT(row,column)
use mesh, only : &
virt_dim
implicit none implicit none
integer(pInt), intent(in), optional :: row, column
integer(pInt) :: row, column
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! copy one component of the stress field to to a single FT and check for mismatch ! copy one component of the stress field to to a single FT and check for mismatch
if (debugFFTW) then if (debugFFTW) then
if (.not. present(row) .or. .not. present(column)) stop
scalarField_real(1:res(1),1:res(2),1:res(3)) =& ! store the selected component scalarField_real(1:res(1),1:res(2),1:res(3)) =& ! store the selected component
cmplx(field_real(1:res(1),1:res(2),1:res(3),row,column),0.0_pReal,pReal) cmplx(field_real(1:res(1),1:res(2),1:res(3),row,column),0.0_pReal,pReal)
endif endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! call function to calculate divergence from math (for post processing) to check results ! call function to calculate divergence from math (for post processing) to check results
if (debugDivergence) & if (debugDivergence) &
call divergence_fft(res,virt_dim,3_pInt,& call divergence_fft(res,virt_dim,3_pInt,field_real(1:res(1),1:res(2),1:res(3),1:3,1:3),divergence_post)
field_real(1:res(1),1:res(2),1:res(3),1:3,1:3),divergence_post)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! doing the FT because it simplifies calculation of average stress in real space also ! doing the FT
call fftw_execute_dft_r2c(plan_forward,field_real,field_fourier) call fftw_execute_dft_r2c(plan_forward,field_real,field_fourier)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -281,17 +274,16 @@ subroutine Utilities_forwardFFT()
= cmplx(0.0_pReal,0.0_pReal,pReal) = cmplx(0.0_pReal,0.0_pReal,pReal)
end subroutine Utilities_forwardFFT end subroutine Utilities_forwardFFT
subroutine Utilities_backwardFFT() subroutine Utilities_backwardFFT(row,column)
implicit none implicit none
integer(pInt) :: row, column, i, j, k, m, n integer(pInt), intent(in), optional :: row, column
integer(pInt) :: i, j, k, m, n
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! comparing 1 and 3x3 inverse FT results ! comparing 1 and 3x3 inverse FT results
if (debugFFTW) then if (debugFFTW) then
row = 3 ! (mod(totalIncsCounter+iter-2_pInt,9_pInt))/3_pInt + 1_pInt ! go through the elements of the tensors, controlled by totalIncsCounter and iter, starting at 1
column = 3 !(mod(totalIncsCounter+iter-2_pInt,3_pInt)) + 1_pInt
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red
scalarField_fourier(i,j,k) = field_fourier(i,j,k,row,column) scalarField_fourier(i,j,k) = field_fourier(i,j,k,row,column)
enddo; enddo; enddo enddo; enddo; enddo
@ -308,11 +300,11 @@ subroutine Utilities_backwardFFT()
m = m -1_pInt m = m -1_pInt
enddo; enddo enddo; enddo
endif endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! doing the inverse FT ! doing the inverse FT
print*, 'field fourier 111', field_fourier(1,1,1,1:3,1:3)
call fftw_execute_dft_c2r(plan_backward,field_fourier,field_real) ! back transform of fluct deformation gradient call fftw_execute_dft_c2r(plan_backward,field_fourier,field_real) ! back transform of fluct deformation gradient
print*, 'field real 111', field_real(1,1,1,1:3,1:3)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! comparing 1 and 3x3 inverse FT results ! comparing 1 and 3x3 inverse FT results
if (debugFFTW) then if (debugFFTW) then
@ -324,6 +316,7 @@ subroutine Utilities_backwardFFT()
real(scalarField_real(1:res(1),1:res(2),1:res(3)))) real(scalarField_real(1:res(1),1:res(2),1:res(3))))
endif endif
field_real = field_real * wgt field_real = field_real * wgt
end subroutine Utilities_backwardFFT end subroutine Utilities_backwardFFT
@ -370,7 +363,7 @@ subroutine Utilities_fourierConvolution(fieldAim)
enddo; enddo; enddo enddo; enddo; enddo
endif endif
field_fourier(1,1,1,1:3,1:3) = cmplx(fieldAim*real(Npoints,pReal),0.0_pReal,pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 field_fourier(1,1,1,1:3,1:3) = cmplx(fieldAim*real(mesh_NcpElems,pReal),0.0_pReal,pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
end subroutine Utilities_fourierConvolution end subroutine Utilities_fourierConvolution
@ -390,7 +383,6 @@ real(pReal) function Utilities_divergenceRMS()
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! calculating RMS divergence criterion in Fourier space ! calculating RMS divergence criterion in Fourier space
Utilities_divergenceRMS = 0.0_pReal Utilities_divergenceRMS = 0.0_pReal
do k = 1_pInt, res(3); do j = 1_pInt, res(2) do k = 1_pInt, res(3); do j = 1_pInt, res(2)
do i = 2_pInt, res1_red -1_pInt ! Has somewhere a conj. complex counterpart. Therefore count it twice. do i = 2_pInt, res1_red -1_pInt ! Has somewhere a conj. complex counterpart. Therefore count it twice.
@ -440,11 +432,11 @@ real(pReal) function Utilities_divergenceRMS()
err_real_div_max = sqrt( err_real_div_max) ! max in real space err_real_div_max = sqrt( err_real_div_max) ! max in real space
err_div_max = sqrt( err_div_max) ! max in Fourier space err_div_max = sqrt( err_div_max) ! max in Fourier space
write(6,'(a,es11.4)') 'error divergence FT RMS = ',err_div_RMS write(6,'(1x,a,es11.4)') 'error divergence FT RMS = ',err_div_RMS
write(6,'(a,es11.4)') 'error divergence Real RMS = ',err_real_div_RMS write(6,'(1x,a,es11.4)') 'error divergence Real RMS = ',err_real_div_RMS
write(6,'(a,es11.4)') 'error divergence post RMS = ',err_post_div_RMS write(6,'(1x,a,es11.4)') 'error divergence post RMS = ',err_post_div_RMS
write(6,'(a,es11.4)') 'error divergence FT max = ',err_div_max write(6,'(1x,a,es11.4)') 'error divergence FT max = ',err_div_max
write(6,'(a,es11.4)') 'error divergence Real max = ',err_real_div_max write(6,'(1x,a,es11.4)') 'error divergence Real max = ',err_real_div_max
endif endif
end function Utilities_divergenceRMS end function Utilities_divergenceRMS
@ -536,8 +528,6 @@ subroutine Utilities_constitutiveResponse(coordinates,F_lastInc,F,temperature,ti
CPFEM_mode = 2_pInt CPFEM_mode = 2_pInt
endif endif
write(6,'(a)') ''
write(6,'(a)') '... update stress field P(F) .....................................'
ielem = 0_pInt ielem = 0_pInt
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
ielem = ielem + 1_pInt ielem = ielem + 1_pInt
@ -564,13 +554,30 @@ subroutine Utilities_constitutiveResponse(coordinates,F_lastInc,F,temperature,ti
restartWrite = .false. restartWrite = .false.
P_av_lab = P_av_lab * wgt P_av_lab = P_av_lab * wgt
P_av = math_rotate_forward33(P_av_lab,rotation_BC) P_av = math_rotate_forward33(P_av_lab,rotation_BC)
write (6,'(a,/,3(3(f12.7,1x)/))',advance='no') 'Piola-Kirchhoff stress / MPa =',& write (6,'(a,/,3(3(2x,f12.7,1x)/))',advance='no') ' Piola-Kirchhoff stress / MPa =',&
math_transpose33(P_av)/1.e6_pReal math_transpose33(P_av)/1.e6_pReal
C = C * wgt C = C * wgt
end subroutine Utilities_constitutiveResponse end subroutine Utilities_constitutiveResponse
subroutine Utilities_forwardField(delta_aim,timeinc,timeinc_old,guessmode,field_lastInc,field)
real(pReal), intent(in), dimension(3,3) :: delta_aim
real(pReal), intent(in) :: timeinc, timeinc_old, guessmode
real(pReal), intent(inout), dimension(res(1),res(2),res(3),3,3) :: field_lastInc,field
integer(pInt) :: i,j,k
real(pReal), dimension(3,3) :: temp33_real
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
temp33_Real = Field(i,j,k,1:3,1:3)
Field(i,j,k,1:3,1:3) = Field(i,j,k,1:3,1:3) & ! decide if guessing along former trajectory or apply homogeneous addon
+ guessmode * (field(i,j,k,1:3,1:3) - Field_lastInc(i,j,k,1:3,1:3))*timeinc/timeinc_old& ! guessing...
+ (1.0_pReal-guessmode) * delta_aim ! if not guessing, use prescribed average deformation where applicable
Field_lastInc(i,j,k,1:3,1:3) = temp33_Real
enddo; enddo; enddo
end subroutine Utilities_forwardField
subroutine Utilities_destroy() subroutine Utilities_destroy()
implicit none implicit none

115
code/DAMASK_spectral_interface.f90
View File

@ -20,6 +20,7 @@
!* $Id$ !* $Id$
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Interfacing between the spectral solver and the material subroutines provided !> @brief Interfacing between the spectral solver and the material subroutines provided
!! by DAMASK !! by DAMASK
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -100,48 +101,48 @@ subroutine DAMASK_interface_init(loadCaseParameterIn,geometryParameterIn)
tag = IO_lc(IO_stringValue(commandLine,positions,i)) ! extract key tag = IO_lc(IO_stringValue(commandLine,positions,i)) ! extract key
select case(tag) select case(tag)
case ('-h','--help') case ('-h','--help')
write(6,'(a)') '#############################################################' write(6,'(a)') ' #############################################################'
write(6,'(a)') 'DAMASK spectral:' write(6,'(a)') ' DAMASK spectral:'
write(6,'(a)') 'The spectral method boundary value problem solver for' write(6,'(a)') ' The spectral method boundary value problem solver for'
write(6,'(a)') 'the Duesseldorf Advanced Material Simulation Kit' write(6,'(a)') ' the Duesseldorf Advanced Material Simulation Kit'
write(6,'(a)') '#############################################################' write(6,'(a)') ' #############################################################'
write(6,'(a)') 'Valid command line switches:' write(6,'(a)') ' Valid command line switches:'
write(6,'(a)') ' --geom (-g, --geometry)' write(6,'(a)') ' --geom (-g, --geometry)'
write(6,'(a)') ' --load (-l, --loadcase)' write(6,'(a)') ' --load (-l, --loadcase)'
write(6,'(a)') ' --restart (-r, --rs)' write(6,'(a)') ' --restart (-r, --rs)'
write(6,'(a)') ' --regrid (--rg)' write(6,'(a)') ' --regrid (--rg)'
write(6,'(a)') ' --help (-h)' write(6,'(a)') ' --help (-h)'
write(6,'(a)') ' ' write(6,'(a)') ' '
write(6,'(a)') 'Mandatory Arguments:' write(6,'(a)') ' Mandatory Arguments:'
write(6,'(a)') ' --load PathToLoadFile/NameOfLoadFile.load' write(6,'(a)') ' --load PathToLoadFile/NameOfLoadFile.load'
write(6,'(a)') ' "PathToLoadFile" will be the working directory.' write(6,'(a)') ' "PathToLoadFile" will be the working directory.'
write(6,'(a)') ' Make sure the file "material.config" exists in the working' write(6,'(a)') ' Make sure the file "material.config" exists in the working'
write(6,'(a)') ' directory' write(6,'(a)') ' directory'
write(6,'(a)') ' For further configuration place "numerics.config"' write(6,'(a)') ' For further configuration place "numerics.config"'
write(6,'(a)') ' and "numerics.config" in that directory.' write(6,'(a)') ' and "numerics.config" in that directory.'
write(6,'(a)') ' ' write(6,'(a)') ' '
write(6,'(a)') ' --geom PathToGeomFile/NameOfGeom.geom' write(6,'(a)') ' --geom PathToGeomFile/NameOfGeom.geom'
write(6,'(a)') ' ' write(6,'(a)') ' '
write(6,'(a)') 'Optional Argument:' write(6,'(a)') ' Optional Argument:'
write(6,'(a)') ' --restart XX' write(6,'(a)') ' --restart XX'
write(6,'(a)') ' Reads in total increment No. XX-1 and continous to' write(6,'(a)') ' Reads in total increment No. XX-1 and continous to'
write(6,'(a)') ' calculate total increment No. XX.' write(6,'(a)') ' calculate total increment No. XX.'
write(6,'(a)') ' Appends to existing results file ' write(6,'(a)') ' Appends to existing results file '
write(6,'(a)') ' "NameOfGeom_NameOfLoadFile.spectralOut".' write(6,'(a)') ' "NameOfGeom_NameOfLoadFile.spectralOut".'
write(6,'(a)') ' Works only if the restart information for total increment' write(6,'(a)') ' Works only if the restart information for total increment'
write(6,'(a)') ' No. XX-1 is available in the working directory.' write(6,'(a)') ' No. XX-1 is available in the working directory.'
write(6,'(a)') ' ' write(6,'(a)') ' '
write(6,'(a)') ' --regrid XX' write(6,'(a)') ' --regrid XX'
write(6,'(a)') ' Reads in total increment No. XX-1 and continous to' write(6,'(a)') ' Reads in total increment No. XX-1 and continous to'
write(6,'(a)') ' calculate total increment No. XX.' write(6,'(a)') ' calculate total increment No. XX.'
write(6,'(a)') ' Attention: Overwrites existing results file ' write(6,'(a)') ' Attention: Overwrites existing results file '
write(6,'(a)') ' "NameOfGeom_NameOfLoadFile.spectralOut".' write(6,'(a)') ' "NameOfGeom_NameOfLoadFile.spectralOut".'
write(6,'(a)') ' Works only if the restart information for total increment' write(6,'(a)') ' Works only if the restart information for total increment'
write(6,'(a)') ' No. XX-1 is available in the working directory.' write(6,'(a)') ' No. XX-1 is available in the working directory.'
write(6,'(a)') 'Help:' write(6,'(a)') ' Help:'
write(6,'(a)') ' --help' write(6,'(a)') ' --help'
write(6,'(a)') ' Prints this message and exits' write(6,'(a)') ' Prints this message and exits'
write(6,'(a)') ' ' write(6,'(a)') ' '
call quit(0_pInt) ! normal Termination call quit(0_pInt) ! normal Termination
case ('-l', '--load', '--loadcase') case ('-l', '--load', '--loadcase')
loadcaseParameter = IO_stringValue(commandLine,positions,i+1_pInt) loadcaseParameter = IO_stringValue(commandLine,positions,i+1_pInt)
@ -160,7 +161,7 @@ subroutine DAMASK_interface_init(loadCaseParameterIn,geometryParameterIn)
endif endif
if (.not. (gotLoadCase .and. gotGeometry)) then if (.not. (gotLoadCase .and. gotGeometry)) then
write(6,'(a)') 'Please specify Geometry AND Load Case' write(6,'(a)') ' Please specify Geometry AND Load Case'
call quit(1_pInt) call quit(1_pInt)
endif endif
@ -171,21 +172,21 @@ subroutine DAMASK_interface_init(loadCaseParameterIn,geometryParameterIn)
call get_environment_variable('USER',userName) call get_environment_variable('USER',userName)
call date_and_time(values = dateAndTime) call date_and_time(values = dateAndTime)
write(6,'(a,2(i2.2,a),i4.4)') 'Date: ',dateAndTime(3),'/',& write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',&
dateAndTime(2),'/',& dateAndTime(2),'/',&
dateAndTime(1) dateAndTime(1)
write(6,'(a,2(i2.2,a),i2.2)') 'Time: ',dateAndTime(5),':',& write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':',&
dateAndTime(6),':',& dateAndTime(6),':',&
dateAndTime(7) dateAndTime(7)
write(6,'(a,a)') 'Host name: ', trim(hostName) write(6,'(a,a)') ' Host name: ', trim(hostName)
write(6,'(a,a)') 'User name: ', trim(userName) write(6,'(a,a)') ' User name: ', trim(userName)
write(6,'(a,a)') 'Path separator: ', getPathSep() write(6,'(a,a)') ' Path separator: ', getPathSep()
write(6,'(a,a)') 'Command line call: ', trim(commandLine) write(6,'(a,a)') ' Command line call: ', trim(commandLine)
write(6,'(a,a)') 'Geometry parameter: ', trim(geometryParameter) write(6,'(a,a)') ' Geometry parameter: ', trim(geometryParameter)
write(6,'(a,a)') 'Loadcase parameter: ', trim(loadcaseParameter) write(6,'(a,a)') ' Loadcase parameter: ', trim(loadcaseParameter)
if (SpectralRestartInc > 1_pInt) write(6,'(a,i6.6)') & if (SpectralRestartInc > 1_pInt) write(6,'(a,i6.6)') &
'Restart at increment: ', spectralRestartInc ' Restart at increment: ', spectralRestartInc
write(6,'(a,l1)') 'Append to result file: ', appendToOutFile write(6,'(a,l1)') ' Append to result file: ', appendToOutFile
end subroutine DAMASK_interface_init end subroutine DAMASK_interface_init

4
code/constitutive_none.f90
View File

@ -17,7 +17,7 @@
! along with DAMASK. If not, see <http://www.gnu.org/licenses/>. ! along with DAMASK. If not, see <http://www.gnu.org/licenses/>.
! !
!############################################################## !##############################################################
!* $Id:$ !* $Id$
!***************************************************** !*****************************************************
!* Module: CONSTITUTIVE_J2 * !* Module: CONSTITUTIVE_J2 *
!***************************************************** !*****************************************************
@ -114,7 +114,7 @@ subroutine constitutive_none_init(myFile)
!$OMP CRITICAL (write2out) !$OMP CRITICAL (write2out)
write(6,*) write(6,*)
write(6,*) '<<<+- constitutive_',trim(constitutive_none_label),' init -+>>>' write(6,*) '<<<+- constitutive_',trim(constitutive_none_label),' init -+>>>'
write(6,*) '$Id:$' write(6,*) '$Id$'
#include "compilation_info.f90" #include "compilation_info.f90"
!$OMP END CRITICAL (write2out) !$OMP END CRITICAL (write2out)