Mainly affected modules are IO and mesh. Most of the changes in mesh result from reordering the functions when grouping them depending on their solver.
Further advantage is that FE solver do not need FFTW and kdtree2 anymore. The include files for these two libraries moved to DAMASKROO/lib now as I figured out how to use a include path in the Makefile.
Put all the files I got when testing compilation with abaqus in a folder which to become the abaqus compilation test.
lattice.f90, FEsolving.f90: explicitly defined public functions and variables, all others are now private
numerics.f90: changed output format of real numbers, now instead of 0.1eX 1.0e(X-1) is printed to screen
Makefile: now using correct Optimization flags for OPTIMIZATION=AGGRESSIVE
DAMASK_spectral_AL.f90: improved, but still testing. Stress BCs now seem to be handled correctly
removed simplified_algorthim flag because the basic scheme using the polarization field will not be implemented
introduced divergence_correction flag for making divergence criterion resolution-independent (still experimental and not set by default)
corrected output and restart frequency (now modulo on incs of current load case)
removed cut_off parameter for damask_spectral
removed outpot of derived divergence measures and added RMS output in brackets
added comments and options to the makefile
added compiler switches for gfortran and ifort to check for standard conformity
old gnu compilers <4.4 are not longer supported because they don't provide the c binding for fftw
additional output in DAMASK_spectral_interface.f90
132 character cut off in constitutive_nonlocal.f90
rounding error in math.f90 complex number initialization (1.0_pReal)*2.0_pReal*pi
new $DAMASK_NUM_THREADS warning in numerics.f90 / IO.f90
polishing in DAMASK_spectral.f90
introduced parameters for selective debugging of spectral code and partly introduced the advanced divergence calculation again which is controlled by debug.config
added switch in numerics to control divergence behavior (uncorrected and corrected by phenomenological factor)
added precision directive to all values I found
made convergence independent of size and resolution,
polishing output in DAMASK_spectral.f90
added function to compute eigenvalues without eigenvectors and function to convert a 3x3 logical to a 9 vector in math.f90
removed obsolete variable in numerics.f90
fixed bug in bc_temperature assignment that was hitting memory.
Temperature is taken from the first loadcase and evolves from there in an adiabatic fashion for the moment. I.e. T-specifications from later loadcases are ignored...
In order to keep it like that, please follow these simple rules:
DON'T use implicit array subscripts:
example: real, dimension(3,3) :: A,B
A(:,2) = B(:,1) <--- DON'T USE
A(1:3,2) = B(1:3,1) <--- BETTER USE
In many cases the use of explicit array subscripts is inevitable for parallelization. Additionally, it is an easy means to prevent memory leaks.
Enclose all write statements with the following:
!$OMP CRITICAL (write2out)
<your write statement>
!$OMP END CRITICAL (write2out)
Whenever you change something in the code and are not sure if it affects parallelization and leads to nonconforming behavior, please ask me and/or Franz to check this.
mpie_spectral and numerics: added switch to prevent pre calculation of gamma_hat. slower, but saves memory
3Dvisualize: started to add support for gmsh (not fully working yet)
reconstruct: new version of f2py/Fortran subroutines for output of results from spectral method
removed storage of full cauchy stres field from mpie_spectral.f90, only average is stored now
added cauchy stress and von mises equivalent calculation to spectral post.
Martin Diehl