Re: [Wien] Error in lapw2 running in the LDA+U calculation in parallel mode

[Gavin Abo]

Since the crash happens in lapw2, in the lapw2para_lapw script file, it 
looks like messages might be written to the .time2_*, .stdout2_*, or 
:parallel files depending on the settings in your parallel_options and 
.machines file.  So you could try checking for error messages in these 
files with something like:


cat .time2_*
cat .stdout2_*
cat :parallel

You might also have to run the last command given in the :log file by 
itself or look into the input/output files for the program (refer to 
'Table 4.3: Input and output files of main programs in an SCF cycle' in 
the WIEN2k usersguide) that crashed to determine the cause of the error  
[ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-December/011904.html 
].


Based on reports of the "Error in SUMPARA" before [ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-June/009291.html , 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05637.html 
], it might happen if a case.scf2* file cannot be found.


On 1/1/2016 1:14 PM, hassan jamnejad wrote:


Dear Prof. Peter Blaha,

I want to do a LDA+U calculation for a compound, First I ran SCF 
calculation using 4 x 8 (= 32 processors) in my cluster . But the job 
terminates with the following errors



  in dayfile:

/** LAPW2 crashed!/

/1.6u 3.1s 0:07.72 61.7% 0+0k 0+1776io 0pf+0w/

/error: command /home/pars/wien2k/13.1/lapw2para -up uplapw2.def   failed/

in Lapw2.error file:
/**  testerror: Error in Parallel LAPW2/

in upsumpara.error file:

/Error in SUMPARA

/

in the same time if I run LDA+U calculation in serial mode the  SCF 
calculation was run successfully. Also when I just run LDA calculation 
in parallel mode the  SCF calculation was run successfully too. This 
means neither LDA+U calculation nor parallel calculation have problem. 
Meanwhile I searched in the mail list. I found some similar errors, 
but I couldnot find my answer. Please suggest me how to rectify above 
errors?


Thanks in advance

Regards
H. Jamnejad
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[Wien] Error in lapw2 running in the LDA+U calculation in parallel mode

[hassan jamnejad]

Dear Prof. Peter Blaha,

I want to do a LDA+U calculation for a compound, First I ran SCF
calculation using 4 x 8 (= 32 processors) in my cluster . But the job
terminates with the following errors

in dayfile:

***  LAPW2 crashed!*

*1.6u 3.1s 0:07.72 61.7% 0+0k 0+1776io 0pf+0w*

*error: command   /home/pars/wien2k/13.1/lapw2para -up uplapw2.def   failed*

in Lapw2.error file:
***  testerror: Error in Parallel LAPW2*

in upsumpara.error file:



*Error in SUMPARA *
in the same time if I run LDA+U calculation in serial mode the  SCF
calculation was run successfully. Also when  I just run LDA calculation in
parallel mode the  SCF  calculation was run successfully too. This means
neither LDA+U calculation nor parallel calculation have problem. Meanwhile
I searched in the mail list. I found some similar errors, but I could not
find my answer. Please suggest me how to rectify above errors?

Thanks in advance

Regards
H. Jamnejad
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[Wien] Regarding supercell calculations

[mandeep hooda]

Dear Ahmad Sir
   I have not done step 2 i.e. removing of TiC.struct
file and renaming supercell structure file. I'll do this step. I have one
more question regarding these calculations. Do I need to set all parameters
like rmt, energy cutoff,nn etc.  again ?




I am really grateful to you for the help Sir


Thanks and regards
Mandeep Kumar Hooda
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Re: [Wien] Regarding supercell calculations

[ahmad gharleghi]

No, those parameter will remain unchanged and you do not need to be worry
about it.

On Fri, Jan 1, 2016 at 7:22 PM, mandeep hooda  wrote:

> Dear Ahmad Sir
>I have not done step 2 i.e. removing of TiC.struct
> file and renaming supercell structure file. I'll do this step. I have one
> more question regarding these calculations. Do I need to set all parameters
> like rmt, energy cutoff,nn etc.  again ?
>
>
>
>
> I am really grateful to you for the help Sir
>
>
> Thanks and regards
> Mandeep Kumar Hooda
>
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> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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