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DAMASK_EICMD
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Merge branch 'development' of magit1.mpie.de:damask/DAMASK into development

This commit is contained in:
Martin Diehl 2016-06-28 22:44:23 +02:00
parent 7c39d01b35 0a89900f72
commit cd5eddb444
9 changed files with 36 additions and 35 deletions
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2
VERSION
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@ -1 +1 @@
v2.0.0-287-gbf5e6fe
v2.0.0-297-ga27aba1

11
code/DAMASK_spectral.f90
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@ -139,6 +139,7 @@ program DAMASK_spectral
integer(MPI_OFFSET_KIND) :: fileOffset
integer(MPI_OFFSET_KIND), dimension(:), allocatable :: outputSize
integer(pInt), parameter :: maxByteOut = 2147483647-4096 !< limit of one file output write https://trac.mpich.org/projects/mpich/ticket/1742
integer(pInt), parameter :: maxRealOut = maxByteOut/pReal
integer(pLongInt), dimension(2) :: outputIndex
PetscErrorCode :: ierr
external :: &
@ -444,8 +445,8 @@ program DAMASK_spectral
if (.not. appendToOutFile) then ! if not restarting, write 0th increment
do i=1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output
outputIndex=int([(i-1_pInt)*((maxByteOut/pReal)/materialpoint_sizeResults)+1_pInt, &
min(i*((maxByteOut/pReal)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
outputIndex=int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, &
min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
call MPI_file_write(resUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)),&
[(outputIndex(2)-outputIndex(1)+1)*materialpoint_sizeResults]), &
(outputIndex(2)-outputIndex(1)+1)*materialpoint_sizeResults,&
@ -471,7 +472,7 @@ program DAMASK_spectral
! forwarding time
timeIncOld = timeinc
if (loadCases(currentLoadCase)%logscale == 0_pInt) then ! linear scale
timeinc = loadCases(currentLoadCase)%time/loadCases(currentLoadCase)%incs ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used
timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal) ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used
else
if (currentLoadCase == 1_pInt) then ! 1st currentLoadCase of logarithmic scale
if (inc == 1_pInt) then ! 1st inc of 1st currentLoadCase of logarithmic scale
@ -653,8 +654,8 @@ program DAMASK_spectral
call MPI_file_seek (resUnit,fileOffset,MPI_SEEK_SET,ierr)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_seek')
do i=1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output
outputIndex=int([(i-1_pInt)*((maxByteOut/pReal)/materialpoint_sizeResults)+1_pInt, &
min(i*((maxByteOut/pReal)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
outputIndex=int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, &
min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
call MPI_file_write(resUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)),&
[(outputIndex(2)-outputIndex(1)+1)*materialpoint_sizeResults]), &
(outputIndex(2)-outputIndex(1)+1)*materialpoint_sizeResults,&

18
code/hydrogenflux_cahnhilliard.f90
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@ -223,8 +223,7 @@ function hydrogenflux_cahnhilliard_getMobility33(ip,el)
enddo
hydrogenflux_cahnhilliard_getMobility33 = &
hydrogenflux_cahnhilliard_getMobility33/ &
homogenization_Ngrains(mesh_element(3,el))
hydrogenflux_cahnhilliard_getMobility33/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
end function hydrogenflux_cahnhilliard_getMobility33
@ -258,8 +257,7 @@ function hydrogenflux_cahnhilliard_getDiffusion33(ip,el)
enddo
hydrogenflux_cahnhilliard_getDiffusion33 = &
hydrogenflux_cahnhilliard_getDiffusion33/ &
homogenization_Ngrains(mesh_element(3,el))
hydrogenflux_cahnhilliard_getDiffusion33/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
end function hydrogenflux_cahnhilliard_getDiffusion33
@ -295,8 +293,7 @@ function hydrogenflux_cahnhilliard_getFormationEnergy(ip,el)
enddo
hydrogenflux_cahnhilliard_getFormationEnergy = &
hydrogenflux_cahnhilliard_getFormationEnergy/ &
homogenization_Ngrains(mesh_element(3,el))
hydrogenflux_cahnhilliard_getFormationEnergy/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
end function hydrogenflux_cahnhilliard_getFormationEnergy
@ -331,10 +328,9 @@ function hydrogenflux_cahnhilliard_getEntropicCoeff(ip,el)
lattice_hydrogenSurfaceEnergy(material_phase(grain,ip,el))
enddo
hydrogenflux_cahnhilliard_getEntropicCoeff = &
hydrogenflux_cahnhilliard_getEntropicCoeff* &
hydrogenflux_cahnhilliard_getEntropicCoeff = hydrogenflux_cahnhilliard_getEntropicCoeff* &
temperature(material_homog(ip,el))%p(thermalMapping(material_homog(ip,el))%p(ip,el))/ &
homogenization_Ngrains(material_homog(ip,el))
real(homogenization_Ngrains(material_homog(ip,el)),pReal)
end function hydrogenflux_cahnhilliard_getEntropicCoeff
@ -393,8 +389,8 @@ subroutine hydrogenflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_d
enddo
enddo
KPot = KPot/homogenization_Ngrains(material_homog(ip,el))
dKPot_dCh = dKPot_dCh/homogenization_Ngrains(material_homog(ip,el))
KPot = KPot/real(homogenization_Ngrains(material_homog(ip,el)),pReal)
dKPot_dCh = dKPot_dCh/real(homogenization_Ngrains(material_homog(ip,el)),pReal)
end subroutine hydrogenflux_cahnhilliard_KinematicChemPotAndItsTangent

4
code/spectral_damage.f90
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@ -176,10 +176,6 @@ type(tSolutionState) function spectral_damage_solution(guess,timeinc,timeinc_old
itmax, &
err_damage_tolAbs, &
err_damage_tolRel
use spectral_utilities, only: &
tBoundaryCondition, &
Utilities_maskedCompliance, &
Utilities_updateGamma
use mesh, only: &
grid, &
grid3

16
code/spectral_interface.f90
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@ -61,6 +61,7 @@ subroutine DAMASK_interface_init(loadCaseParameterIn,geometryParameterIn)
tag
integer :: &
i, &
threadLevel, &
worldrank = 0
integer, allocatable, dimension(:) :: &
chunkPos
@ -73,15 +74,22 @@ subroutine DAMASK_interface_init(loadCaseParameterIn,geometryParameterIn)
quit,&
MPI_Comm_rank,&
PETScInitialize, &
MPI_Init_Thread, &
MPI_abort
!--------------------------------------------------------------------------------------------------
! PETSc Init
#ifdef PETSc
#ifdef _OPENMP
call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,ierr);CHKERRQ(ierr) ! in case of OpenMP, don't rely on PETScInitialize doing MPI init
if (threadLevel<MPI_THREAD_FUNNELED) then
write(6,'(a)') 'MPI library does not support OpenMP'
call quit(1_pInt)
endif
#endif
call PetscInitialize(PETSC_NULL_CHARACTER,ierr) ! according to PETSc manual, that should be the first line in the code
CHKERRQ(ierr) ! this is a macro definition, it is case sensitive
open(6, encoding='UTF-8') ! modern fortran compilers (gfortran >4.4, ifort >11 support it)
open(6, encoding='UTF-8')
call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,ierr);CHKERRQ(ierr)
#endif
mainProcess: if (worldrank == 0) then
@ -313,6 +321,7 @@ character(len=1024) function getGeometryFile(geometryParameter)
integer :: posExt, posSep
logical :: error
character :: pathSep
external :: quit
getGeometryFile = geometryParameter
pathSep = getPathSep()
@ -322,6 +331,7 @@ character(len=1024) function getGeometryFile(geometryParameter)
if (posExt <= posSep) getGeometryFile = trim(getGeometryFile)//('.geom') ! no extension present
if (scan(getGeometryFile,pathSep) /= 1) then ! relative path given as command line argument
error = getcwd(cwd)
if (error) call quit(1_pInt)
getGeometryFile = rectifyPath(trim(cwd)//pathSep//getGeometryFile)
else
getGeometryFile = rectifyPath(getGeometryFile)
@ -347,6 +357,7 @@ character(len=1024) function getLoadCaseFile(loadCaseParameter)
integer :: posExt, posSep
logical :: error
character :: pathSep
external :: quit
getLoadCaseFile = loadcaseParameter
pathSep = getPathSep()
@ -356,6 +367,7 @@ character(len=1024) function getLoadCaseFile(loadCaseParameter)
if (posExt <= posSep) getLoadCaseFile = trim(getLoadCaseFile)//('.load') ! no extension present
if (scan(getLoadCaseFile,pathSep) /= 1) then ! relative path given as command line argument
error = getcwd(cwd)
if (error) call quit(1_pInt)
getLoadCaseFile = rectifyPath(trim(cwd)//pathSep//getLoadCaseFile)
else
getLoadCaseFile = rectifyPath(getLoadCaseFile)

4
code/spectral_thermal.f90
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@ -178,10 +178,6 @@ type(tSolutionState) function spectral_thermal_solution(guess,timeinc,timeinc_ol
itmax, &
err_thermal_tolAbs, &
err_thermal_tolRel
use spectral_utilities, only: &
tBoundaryCondition, &
Utilities_maskedCompliance, &
Utilities_updateGamma
use mesh, only: &
grid, &
grid3

8
code/spectral_utilities.f90
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@ -422,7 +422,7 @@ subroutine utilities_updateGamma(C,saveReference)
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-grid3Offset))*xi1st(m,i,j,k-grid3Offset)
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
temp33_complex(l,m) = sum(C_ref(l,1:3,m,1:3)*xiDyad_cmplx)
temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
matA(1:3,1:3) = real(temp33_complex); matA(4:6,4:6) = real(temp33_complex)
matA(1:3,4:6) = aimag(temp33_complex); matA(4:6,1:3) = -aimag(temp33_complex)
if (abs(math_det33(matA(1:3,1:3))) > 1e-16) then
@ -558,7 +558,7 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k)
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
temp33_complex(l,m) = sum(C_ref(l,1:3,m,1:3)*xiDyad_cmplx)
temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
matA(1:3,1:3) = real(temp33_complex); matA(4:6,4:6) = real(temp33_complex)
matA(1:3,4:6) = aimag(temp33_complex); matA(4:6,1:3) = -aimag(temp33_complex)
if (abs(math_det33(matA(1:3,1:3))) > 1e-16) then
@ -610,8 +610,8 @@ subroutine utilities_fourierGreenConvolution(D_ref, mobility_ref, deltaT)
! do the actual spectral method calculation
do k = 1_pInt, grid3; do j = 1_pInt, grid(2) ;do i = 1_pInt, grid1Red
GreenOp_hat = cmplx(1.0_pReal,0.0_pReal,pReal)/ &
(cmplx(mobility_ref,0.0_pReal,pReal) + &
deltaT*sum(conjg(xi1st(1:3,i,j,k))*matmul(D_ref,xi1st(1:3,i,j,k)))) ! why not use dot_product
(cmplx(mobility_ref,0.0_pReal,pReal) + cmplx(deltaT,0.0_pReal)*&
sum(conjg(xi1st(1:3,i,j,k))* matmul(cmplx(D_ref,0.0_pReal),xi1st(1:3,i,j,k)))) ! why not use dot_product
scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k)*GreenOp_hat
enddo; enddo; enddo

4
examples/AbaqusStandard/numerics.config
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@ -1,2 +1,2 @@
fixed_seed 144921823
analyticJaco 0
fixed_seed 1697667030
analyticJaco 1

2
processing/post/addDisplacement.py
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@ -69,7 +69,7 @@ def displacementFluctFFT(F,grid,size,nodal=False,transformed=False):
#--------------------------------------------------------------------------------------------------
# integration in Fourier space
displacement_fourier = -np.einsum('ijkml,ijkl,l->ijkm',
displacement_fourier = +np.einsum('ijkml,ijkl,l->ijkm',
F if transformed else np.fft.rfftn(F,axes=(0,1,2)),
k_s,
integrator,