[Wien] Mixer error

[Laurence Marks]

Unfortunately it is hard to impossible to know what the source of the
problem is because you have not provided us with enough information.
It is not impossible that this has something to do with incorrect
deleting of history files, a relic of old mixing, but by no means
certain. Here are some general suggestions, partially for the mixer
but in general as well.

0) Check that you have the latest version of the particular code.
Sometimes patches are loaded onto the web page and not announced
immediately.
1) Check the file mixer.def and see if all the input files it looks
for (e.g. case.clmsum, case.clmsum_old) exist. Document their size.
2) When a task dies run it by hand at the terminal to look for
Fortran/System error information, e.g.
"x mixer" or "mixer mixer.def". Change these as appropriate for other
commands. Document any errors and information this provides.
3) Make sure that for the intel compiler you have "-traceback" in the
options. This will often give a line number and routine if a
Fortran/system problem occurred. Other compilers should have a similar
command.
4) Consider recompiling, temporarily, that particular command with
debug on (-g). This often gives more information. There are other
possible options for run-time checks (-check all for ifort). These
often provide more information. Remember to switch the compilation
back when the problem has been isolated.
5) Look in the outputfiles (see mixer.def and in general XXXX.def for
what these might be), here case.scfm and case.outputm. What are the
last few lines? In addition to sometimes having information about the
error this will also tell someone else roughly where in the code the
problem occurred.
6) THINK about how to document this so someone can have an idea what
is going on, and can reproduce the problem. Consider this as similar
to how you would explain the problem to your mother; what basic
information would she need to know. We cannot read your mind, we can
only guess at the source of the problem and without adequate
information we will not do this.
7) DO NOT send massive attachments or files unless asked specifically
to do so. In general (provided that they are small enough) the output
for a specific command (case.scfm, case.outputm for mixer) is
reasonable to attach to an email.

On Nov 21, 2007 5:05 AM, Ashley Harvey <ashley.harvey at mat.ethz.ch> wrote:
>  Dear Wien2k users,
>
> I have had this problem occur at least twice now, and I have not a clue
> about what is happening.
> I am trying to make a basic calculation for perovskite GdCoO3 in
> orthorhombic space group #62 Pnma.
> Everything was fine with the initialization and the case.inm files were
> (default):
>
> MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)
> 0.40 mixing FACTOR for BROYD/PRATT  scheme
> 1.00 1.00 PW and CLM-scaling factors
> 9999 8 idum, HISTORY
>
> The mixer.error file says only "Error in MIXER".  The other .error files are
> empty.
> The first time this occurred, I had selected charge convergence to 0.0001 e.
> I changed this to 0.0005 e and re-ran the SCF successfully.
> However, this most recent occurrence was first set to converge to 0.0005 e.
> Both cases stopped in the mixer of the 19th iteration (17 hours after start
> of SCF) with the message (w2web dayfile):
> error: command    /usr/local/wien2k/mixer    mixer.def failed
> The calculation has ca. 8900 PWs and ca. 35000 CLMs.  When the error first
> occurred and I re-ran the SCF, it converged in less than 30 iterations.
>
> Can anyone recommend to me what is happening?  Is it perhaps related to a
> previous discussion about mixer:
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-October/009924.html
>
> Thanks for the help,
> Ashley
>
>
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
> Ashley Harvey, Ph.D.
>
> ETH Zürich
>
> Nonmetallic Inorganic Materials
>
> phone: ++41 44 632 36 34
>
> fax: ++41 44 632 11 32
>
> email: ashley.harvey at mat.ethz.ch
>
> Wolfgang-Pauli-Str. 10, HCI G 531
>
> 8093 Zürich
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED