[Wien] Mixer error

[Stefaan Cottenier]

Actually, Laurence, I found Ashley's report one of the better ones 
usually found on this list. You have put your requirements on a very 
high level! ;-)

To add to the discussion: I keep seeing this problem from time to time, 
in a rather random way. Once it has happened, 'x mixer' gives the 
message Ashley reports. Once the broyden files are deleted, the problem 
might or might not happen again soon.

I was always too much in a hurry and preferred just deleting the 
broydens and restart rather than take a quiet look at the origins. Next 
time it happens, I'll force myself to do so ;-)

Stefaan


Ashley Harvey wrote:
> You are certainly correct that I did not include all the information.
> As a new user working alone, I do not know where to find all the  
> information that might be relevant.
> Thanks for the list of general things to check.
>
> For some of your points:
> The second time this mixer error happened, it was in a brand-new  
> directory with no previous files.
> 0) The version was installed within a few days of the version 07.3  
> release.
> I have re-installed from the complete source code again, and perhaps  
> the error won't repeat itself.
> 1) All the files listed in mixer.def were present:
> .inm - 200 bytes
> .clmsum_old - 2.7 MB
> .clmval - 2.5 MB
> .clmsc - 0 bytes
> .clmcor - 61.6 MB
> .struct - 2.9 KB
> .scf - 406.3 KB
> .broyd1 - 24 bytes
> .broyd2 - 0 bytes (also .broyd2001 2002 2003 2004)
> 2) Running x mixer gave:
> forrt1: severe (24) end-of-file during read, unit 32, file /home/ 
> aharvey/Wien2k/GdCoO3/GdCoO3.broyd2001
> This is similar to what Bjoern and Stefaan reported earlier.
> 5) Last lines of .outputm under 19. Iteration:
> :DIS	  :  CHARGE DISTANCE     ( 0.0157539 for atom   1 spin 1)   
> 0.1347781
> Big check      0.525D-02   0.643D-02   0.674D-02
> Last lines of .scfm:
> :PLANE:   INTERSTITIAL TOTAL	61.41379	DISTAN	0.0140833
> :CHARG:  CLM CHARGE TOTAL	1.54997		DISTAN	0.0086475
> :REDuction and DMIX in Broyd:	1.0829		0.4000
>
> Hopefully with time I become a better user.
> Ashley
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
> On Nov 21, 2007, at 1:27 PM, Laurence Marks wrote:
>
>   
>> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>     
>
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