[Wien] lapwsopara error
Md. Fhokrul Islam
fislam at hotmail.com
Tue Mar 7 13:39:06 CET 2017
Thanks, Gerhard. I actually read about the bus error but I was confused because
different reasons are suggested including error in executable. But I sent a
message to our cluster administrator to check if the error is related to hardware.
Regards,
Fhokrul
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Fecher, Gerhard <fecher at uni-mainz.de>
Sent: Tuesday, March 7, 2017 11:28 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapwsopara error
maybe this helps
from Wikipedia
In computing, a bus error is a fault raised by hardware, notifying an operating system (OS) that a process is trying to access memory that the CPU cannot physically address: an invalid address for the address bus, hence the name. In modern use on most architectures these are much rarer than segmentation faults, which occur primarily due to memory access violations: problems in the logical address or permissions.
more is found from google
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Md. Fhokrul Islam [fislam at hotmail.com]
Gesendet: Dienstag, 7. März 2017 12:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] lapwsopara error
Hi Gavin,
You are right, there are .timeso files (but no .stdoutso) for each k-point and the ones that fail to complete
have an error message:
-cn0130 Bus error
Considering that this error occurs due to a specific choice of spin direction, can it be due to software bug?
Thanks,
Fhokrul
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo at crimson.ua.edu>
Sent: Tuesday, March 7, 2017 12:52 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapwsopara error
For example, in the lapwsopara_lapw file on line 292 there is
>& .stdoutso_$loop
and on line 297 there is
>>.timeso_$loop
So, some errors that occur might be redirected into these dot files
(which are usually hidden unless ls -a is used or show hidden is
selected in a graphic file manager [
http://askubuntu.com/questions/94780/what-are-dot-files ]). So if you
[https://cdn.sstatic.net/Sites/askubuntu/img/apple-touch-icon@2.png?v=c492c9229955]<http://askubuntu.com/questions/94780/what-are-dot-files>
What are dot-files? - Ask Ubuntu<http://askubuntu.com/questions/94780/what-are-dot-files>
askubuntu.com
I am having a hard time grasping what dot-files are or what they are for. Are they directories? How do I navigate to them? Thank you!
[https://cdn.sstatic.net/Sites/askubuntu/img/apple-touch-icon@2.png?v=c492c9229955]<http://askubuntu.com/questions/94780/what-are-dot-files>
What are dot-files? - Ask Ubuntu<http://askubuntu.com/questions/94780/what-are-dot-files>
[https://cdn.sstatic.net/Sites/askubuntu/img/apple-touch-icon@2.png?v=c492c9229955]<http://askubuntu.com/questions/94780/what-are-dot-files>
What are dot-files? - Ask Ubuntu<http://askubuntu.com/questions/94780/what-are-dot-files>
askubuntu.com
I am having a hard time grasping what dot-files are or what they are for. Are they directories? How do I navigate to them? Thank you!
askubuntu.com
I am having a hard time grasping what dot-files are or what they are for. Are they directories? How do I navigate to them? Thank you!
haven't already done so, I suggest also checking the .timeso_* and
.stdoutso_* files if they exist.
On 3/6/2017 8:04 AM, Peter Blaha wrote:
> All this info does not help.
> There must be somewhere an info why some of the lapwso calculations
> crash.
> What is in the error files, or in the STDOUT of your batch job.
>
> Eventually try to put my lapwso uplapwso_1.def line at the end of
> your job, or add ls -als /path-to-vector-file/*vector*
>
>
>
> On 03/06/2017 02:29 PM, Md. Fhokrul Islam wrote:
>> Hi Prof Blaha,
>>
>>
>> Thank you for your reply. Here is some more info about this calculation.
>>
>>
>> I am using Wien2k16 which is compiled using intel/2017.
>>
>>
>> I have checked the output files from lapw1c which look correct to
>> me. Unfortunately,
>>
>> I couldn't check vector* files since it was in temporary scratch
>> directory which are
>>
>> automatically deleted after the job exits form the queue. But the
>> corresponding energyup/dn
>>
>> files are ok. For each k-point it writes out all eigenvalues for the
>> corresponding k-point:
>>
>>
>> (more lines above)
>>
>> 200.20204200.20204198.22381 0.20204 0.20204 0.20204 0.20204 0.20204
>> 0.20204 0.20204 0.20204 0.20204 0.20204 0.00000
>> 0.20204 0.20204 -1.77619999.00000997.00000997.00000
>> 0.60204999.00000999.00000999.00000999.00000999.00000
>> 1.666666666667E-01 1.666666666667E-01 5.000000000000E-01 1
>> 9481 7160 1.0
>> 1 -2.97772569684435
>> 2 -2.97708536428630
>> 3 -2.97619544771632
>> 4 -2.30343486814166
>> .....
>> So I think lapw1 works fine. But the problem is in lapwso. Here is the
>> k-mesh that I am using for 001 (same for 110 direction
>> which works fine):
>>
>> 1 1 1 3 6 1.0 -7.0 1.5
>> 16 k, div: ( 3 3 1)
>> 2 1 3 3 6 1.0
>> 3 1 5 3 6 1.0
>> 4 3 1 3 6 1.0
>> 5 3 3 3 6 1.0
>> 6 3 5 3 6 1.0
>> 7 5 1 3 6 1.0
>> 8 5 3 3 6 1.0
>> 9 5 5 3 6 1.0
>> END
>>
>> For k-points 2,3,4, 6 and 9 it created all energyso* and outputso* files
>> correctly. But for the remaining k-points
>> it didn't. The supercell has 135 atoms and it is supposed to write
>> parameters for each atoms for both spins and
>> then write out the energy. But it turns out the file ends after writing
>> the parameters for atoms upto 133 spin 1.
>> Here is how the end of the outputso_1 file looks like (the same for
>> other 3 incomplete files)
>>
>> outputso_1:
>>
>> relativistic lo: 1 0.300000000000000 2
>> 4
>> -0.420088705696323
>> RLO COEFFICIENT: l,A,B,C 1 10.38893 0.00000 -11.18331
>>
>> ATOMIC PARAMETERS FOR ** SPIN=1
>>
>> ENERGY PARAMETERS ARE 0.20 0.20 -1.78 0.20 0.20
>> 0.20 0.20
>> for lo:
>> 0.20 0.20 -1.78 999.00
>> 997.00 997.00 0.60 999.00
>> 999.00 999.00 999.00 999.00
>>
>> energysoup_1 (last few lines):
>>
>> 200.20204200.20204198.22005 0.20204 0.20204 0.20204 0.20204 0.20204
>> 0.20204 0.20204 0.20204 0.20204 0.20204 0.00000
>> 0.20204 0.20204 -1.77995999.00000997.00000997.00000
>> 0.60204999.00000999.00000 0.30000999.00000999.00000
>> 200.20204200.20204198.22192 0.20204 0.20204 0.20204 0.20204 0.20204
>> 0.20204 0.20204 0.20204 0.20204 0.20204 0.00000
>> 0.20204 0.20204 -1.77808999.00000997.00000997.00000
>> 0.60204999.00000999.00000 0.30000999.00000999.00000
>>
>> Clearly both of these files are incomplete. I think memory is not an
>> issue as I am using about 9GB/core and also have
>> 500 GB disk space available. System doesn't have any symmetry for both
>> in-plane and out-of-plane calculations.
>>
>> By the way, there seems to be a formatting problem in outputso files.
>> After writing out parameters for 99 atoms
>> it places an asterisk in place of atom index as shown in the above.
>>
>> ATOMIC PARAMETERS FOR ** SPIN=1
>>
>>
>> Kind regards,
>> Fhokrul
>>
>>
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