Re: [Wien] SOC Error

2019-10-03 Thread Peter Blaha 
From what you tell us it happens only from time to time (sometimes it 
runs through ?) and most importantly, this case.energysoup_21 file is 
really not present, although the corresponding outputso_21 file seems to 
be complete and with proper time stamp ???


This seems to be a NFS problem due to the very many parallel jobs, i.e. 
your NFS cannot handle the many parallel requests.


a) Use OMP_NUM_THREAD=2 (or 4) and reduce the number of k-parallel jobs 
by 2 (4)


b) Reduce the number of k-parallel jobs further, if you still have problems.

PS: I assume, you use the most recent version of WIEN2k ?

On 10/3/19 1:16 PM, Paresh Rout wrote:

Dear Prof. Marks:

Thank you for your reply. Unfortunately, I did not receive your email 
but found your reply in wien archive.


After doing cat *error. I found the following error message
  'LAPW2' - can't open unit: 30
  'LAPW2' -        filename: Lu2NiIrO6.energysoup_21
**  testerror: Error in Parallel LAPW2

and found that the file *Lu2NiIrO6.energysoup_21* does not exist in the 
working directory. I followed the procedure i.e first ran GGA+U 
calculation which successfully ended and then initialized the SOC 
interactively (initso_lapw). Please find case.day file

attached below. Kindly let me know if anything needs to be done.


Best regards,
Paresh





Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa 
3231-WS13


On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout > wrote:



Dear all,
I am doing SOC calculation in wien2k_17. I am getting some error in
between SCF calculation (around 9th or 10th cycle) as below.

 >   lapw2 -up -p   -c -so       (13:21:14) running LAPW2 in
parallel mode
**  LAPW2 crashed!
0.100u 0.064s 0:03.96 4.0%      0+0k 422+352io 8pf+0w
error: command  
/sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara

-up -c -so uplapw2.def   failed

 >   stop error

  Could you please help me out with this?

Best regards,
Paresh



Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa

3231-WS13



This message and its contents, including attachments are intended solely 
for the original recipient. If you are not the intended recipient or 
have received this message in error, please notify me immediately and 
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--

  P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] SOC Error

2019-10-03 Thread Paresh Rout 
And there is also a std.err file which gives a message as
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
cat: case.normsoup_21: No such file or directory
cat: case.normsodn_21: No such file or directory
FERMI - Error



Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa
3231-WS13


On Thu, Oct 3, 2019 at 5:13 PM Paresh Rout  wrote:

> Hi,
> This is the message found in the std.out file
>
> The job 11236734 is running on nid0[1035-1038]
> cleaning /lustre/project/k1361/Projects_Paresh/.New_projects
> in cycle 2ETEST: .37772516   CTEST: .038764
>
> >   stop error
>
> Paresh
>
> Paresh Chandra Rout
> Postdoctoral Researcher
> King Abdullah University of Science and Technology (KAUST)
> Thuwal 23955-6900
> Kingdom of Saudi Arabia
> Mobile: +966 565671754
> Email address: paresh.r...@kaust.edu.sa
> 3231-WS13
>
>
> On Thu, Oct 3, 2019 at 2:16 PM Paresh Rout 
> wrote:
>
>> Dear Prof. Marks:
>>
>> Thank you for your reply. Unfortunately, I did not receive your email but
>> found your reply in wien archive.
>>
>> After doing cat *error. I found the following error message
>>  'LAPW2' - can't open unit: 30
>>
>>  'LAPW2' -filename: Lu2NiIrO6.energysoup_21
>>
>> **  testerror: Error in Parallel LAPW2
>> 
>> and found that the file *Lu2NiIrO6.energysoup_21* does not exist in the
>> working directory. I followed the procedure i.e first ran GGA+U calculation
>> which successfully ended and then initialized the SOC interactively
>> (initso_lapw). Please find case.day file
>> attached below. Kindly let me know if anything needs to be done.
>>
>>
>> Best regards,
>> Paresh
>>
>>
>>
>>
>>
>> Paresh Chandra Rout
>> Postdoctoral Researcher
>> King Abdullah University of Science and Technology (KAUST)
>> Thuwal 23955-6900
>> Kingdom of Saudi Arabia
>> Mobile: +966 565671754
>> Email address: paresh.r...@kaust.edu.sa
>> 3231-WS13
>>
>>
>> On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout 
>> wrote:
>>
>>>
>>> Dear all,
>>> I am doing SOC calculation in wien2k_17. I am getting some error in
>>> between SCF calculation (around 9th or 10th cycle) as below.
>>>
>>> >   lapw2 -up -p   -c -so   (13:21:14) running LAPW2 in parallel mode
>>> **  LAPW2 crashed!
>>> 0.100u 0.064s 0:03.96 4.0%  0+0k 422+352io 8pf+0w
>>> error: command
>>> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up
>>> -c -so uplapw2.def   failed
>>>
>>> >   stop error
>>>
>>>  Could you please help me out with this?
>>>
>>> Best regards,
>>> Paresh
>>>
>>>
>>>
>>> Paresh Chandra Rout
>>> Postdoctoral Researcher
>>> King Abdullah University of Science and Technology (KAUST)
>>> Thuwal 23955-6900
>>> Kingdom of Saudi Arabia
>>> Mobile: +966 565671754
>>> Email address: paresh.r...@kaust.edu.sa
>>> 3231-WS13
>>>
>>

-- 

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Re: [Wien] SOC Error

2019-10-03 Thread Paresh Rout 
Hi,
This is the message found in the std.out file

The job 11236734 is running on nid0[1035-1038]
cleaning /lustre/project/k1361/Projects_Paresh/.New_projects
in cycle 2ETEST: .37772516   CTEST: .038764

>   stop error

Paresh

Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa
3231-WS13


On Thu, Oct 3, 2019 at 2:16 PM Paresh Rout  wrote:

> Dear Prof. Marks:
>
> Thank you for your reply. Unfortunately, I did not receive your email but
> found your reply in wien archive.
>
> After doing cat *error. I found the following error message
>  'LAPW2' - can't open unit: 30
>
>  'LAPW2' -filename: Lu2NiIrO6.energysoup_21
>
> **  testerror: Error in Parallel LAPW2
> 
> and found that the file *Lu2NiIrO6.energysoup_21* does not exist in the
> working directory. I followed the procedure i.e first ran GGA+U calculation
> which successfully ended and then initialized the SOC interactively
> (initso_lapw). Please find case.day file
> attached below. Kindly let me know if anything needs to be done.
>
>
> Best regards,
> Paresh
>
>
>
>
>
> Paresh Chandra Rout
> Postdoctoral Researcher
> King Abdullah University of Science and Technology (KAUST)
> Thuwal 23955-6900
> Kingdom of Saudi Arabia
> Mobile: +966 565671754
> Email address: paresh.r...@kaust.edu.sa
> 3231-WS13
>
>
> On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout 
> wrote:
>
>>
>> Dear all,
>> I am doing SOC calculation in wien2k_17. I am getting some error in
>> between SCF calculation (around 9th or 10th cycle) as below.
>>
>> >   lapw2 -up -p   -c -so   (13:21:14) running LAPW2 in parallel mode
>> **  LAPW2 crashed!
>> 0.100u 0.064s 0:03.96 4.0%  0+0k 422+352io 8pf+0w
>> error: command
>> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up
>> -c -so uplapw2.def   failed
>>
>> >   stop error
>>
>>  Could you please help me out with this?
>>
>> Best regards,
>> Paresh
>>
>>
>>
>> Paresh Chandra Rout
>> Postdoctoral Researcher
>> King Abdullah University of Science and Technology (KAUST)
>> Thuwal 23955-6900
>> Kingdom of Saudi Arabia
>> Mobile: +966 565671754
>> Email address: paresh.r...@kaust.edu.sa
>> 3231-WS13
>>
>

-- 

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for the original recipient. If you are not the intended recipient or have 
received this message in error, please notify me immediately and delete 
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Re: [Wien] SOC Error

2019-10-03 Thread Gavin Abo 
Is there any traceback in the standard output to the terminal or to the 
standard output file (if using a queue system)?


In other words a message similar to the "forrtl: severe (24): 
end-of-file during read, unit 30" in the post at [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15535.html 
].


Still seems like there isn't enough information to tell what the cause 
of it is.


Might be from the compiler used to compile WIEN2k.  There were many I/O 
issues encountered by users that used the Intel 2016, 2017 and 2018 
versions [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html 
].


It might also be due to one of the many spin orbit bugs that were found 
and fixed since the WIEN2k 17.1 version [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ , 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19074.html 
], but you would need to try the same calculation from the beginning 
using the latest WIEN2k version to see if fixes the problem or not.


Another possibility might be that the node ran out of memory due to the 
known memory leak [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18798.html 
].


There are other possibilities such as network or disk space issues [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15536.html 
].


On 10/3/2019 5:16 AM, Paresh Rout wrote:

Dear Prof. Marks:

Thank you for your reply. Unfortunately, I did not receive your email 
but found your reply in wien archive.


After doing cat *error. I found the following error message
 'LAPW2' - can't open unit: 30
 'LAPW2' -        filename: Lu2NiIrO6.energysoup_21
**  testerror: Error in Parallel LAPW2

and found that the file *Lu2NiIrO6.energysoup_21* does not exist in 
the working directory. I followed the procedure i.e first ran GGA+U 
calculation which successfully ended and then initialized the SOC 
interactively (initso_lapw). Please find case.day file

attached below. Kindly let me know if anything needs to be done.


Best regards,
Paresh





Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa 
3231-WS13


On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout > wrote:



Dear all,
I am doing SOC calculation in wien2k_17. I am getting some error
in between SCF calculation (around 9th or 10th cycle) as below.

>   lapw2 -up -p   -c -so       (13:21:14) running LAPW2 in
parallel mode
**  LAPW2 crashed!
0.100u 0.064s 0:03.96 4.0%      0+0k 422+352io 8pf+0w
error: command
/sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara
-up -c -so uplapw2.def   failed

>   stop error

 Could you please help me out with this?

Best regards,
Paresh



Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa

3231-WS13



This message and its contents, including attachments are intended 
solely for the original recipient. If you are not the intended 
recipient or have received this message in error, please notify me 
immediately and delete this message from your computer system. Any 
unauthorized use or distribution is prohibited. Please consider the 
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Re: [Wien] SOC Error

2019-10-03 Thread Paresh Rout 
Dear Prof. Marks:

Thank you for your reply. Unfortunately, I did not receive your email but
found your reply in wien archive.

After doing cat *error. I found the following error message
 'LAPW2' - can't open unit: 30

 'LAPW2' -filename: Lu2NiIrO6.energysoup_21

**  testerror: Error in Parallel LAPW2

and found that the file *Lu2NiIrO6.energysoup_21* does not exist in the
working directory. I followed the procedure i.e first ran GGA+U calculation
which successfully ended and then initialized the SOC interactively
(initso_lapw). Please find case.day file
attached below. Kindly let me know if anything needs to be done.


Best regards,
Paresh





Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa
3231-WS13


On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout  wrote:

>
> Dear all,
> I am doing SOC calculation in wien2k_17. I am getting some error in
> between SCF calculation (around 9th or 10th cycle) as below.
>
> >   lapw2 -up -p   -c -so   (13:21:14) running LAPW2 in parallel mode
> **  LAPW2 crashed!
> 0.100u 0.064s 0:03.96 4.0%  0+0k 422+352io 8pf+0w
> error: command
> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up
> -c -so uplapw2.def   failed
>
> >   stop error
>
>  Could you please help me out with this?
>
> Best regards,
> Paresh
>
>
>
> Paresh Chandra Rout
> Postdoctoral Researcher
> King Abdullah University of Science and Technology (KAUST)
> Thuwal 23955-6900
> Kingdom of Saudi Arabia
> Mobile: +966 565671754
> Email address: paresh.r...@kaust.edu.sa
> 3231-WS13
>

-- 

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for the original recipient. If you are not the intended recipient or have 
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case.dayfile
Description: Binary data
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Re: [Wien] SOC Error

2019-10-03 Thread Lyudmila Dobysheva 

On 10/2/2019 7:26 AM, Paresh Rout wrote:

between SCF calculation (around 9th or 10th cycle) as below.
>   lapw2 -up -p   -c -so       (13:21:14) running LAPW2 in parallel mode
**  LAPW2 crashed!
Look in the file case.scf2_XX, there can be some info like QTL-B VALUE, 
:WARN at the end.
It is useful also to make this last wrong cycle in not-parallel mode, 
then the diagnostic is a bit clearer.


Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
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Re: [Wien] SOC Error

2019-10-02 Thread Gavin Abo 
There have been several fixes and improvements to WIEN2k for spin orbit 
calculations since version 17.1 as seen in the updates list:


http://susi.theochem.tuwien.ac.at/reg_user/updates/

It is likely highly recommended to use the WIEN2k 19.1 as well as apply 
the fixes described in the mailing list archive.


I have the mailing list links to the spin orbit fixes (for init_so_lapw 
and hfpara_lapw) listed in the README at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1

On 10/2/2019 7:26 AM, Paresh Rout wrote:


Dear all,
I am doing SOC calculation in wien2k_17. I am getting some error in 
between SCF calculation (around 9th or 10th cycle) as below.


>   lapw2 -up -p   -c -so       (13:21:14) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.100u 0.064s 0:03.96 4.0%      0+0k 422+352io 8pf+0w
error: command 
/sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara 
-up -c -so uplapw2.def   failed


>   stop error

 Could you please help me out with this?

Best regards,
Paresh



Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa 
3231-WS13


This message and its contents, including attachments are intended 
solely for the original recipient. If you are not the intended 
recipient or have received this message in error, please notify me 
immediately and delete this message from your computer system. Any 
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Re: [Wien] SOC Error

2019-10-02 Thread Laurence Marks 
I meant *.dayfile (Google autocorrect changed it).

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Oct 2, 2019, 08:37 Laurence Marks  wrote:

> You first need to check the error logs using "cat *.error", and check your
> *.daytime, :log and other output files. Without additional information
> nobody can help.
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Wed, Oct 2, 2019, 08:27 Paresh Rout  wrote:
>
>>
>> Dear all,
>> I am doing SOC calculation in wien2k_17. I am getting some error in
>> between SCF calculation (around 9th or 10th cycle) as below.
>>
>> >   lapw2 -up -p   -c -so   (13:21:14) running LAPW2 in parallel mode
>> **  LAPW2 crashed!
>> 0.100u 0.064s 0:03.96 4.0%  0+0k 422+352io 8pf+0w
>> error: command
>> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up
>> -c -so uplapw2.def   failed
>>
>> >   stop error
>>
>>  Could you please help me out with this?
>>
>> Best regards,
>> Paresh
>>
>>
>>
>> Paresh Chandra Rout
>> Postdoctoral Researcher
>> King Abdullah University of Science and Technology (KAUST)
>> Thuwal 23955-6900
>> Kingdom of Saudi Arabia
>> Mobile: +966 565671754
>> Email address: paresh.r...@kaust.edu.sa
>> 3231-WS13
>>
>> --
>> This message and its contents, including attachments are intended solely
>> for the original recipient. If you are not the intended recipient or have
>> received this message in error, please notify me immediately and delete
>> this message from your computer system. Any unauthorized use or
>> distribution is prohibited. Please consider the environment before printing
>> this email.___
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>>
>
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Re: [Wien] SOC Error

2019-10-02 Thread Laurence Marks 
You first need to check the error logs using "cat *.error", and check your
*.daytime, :log and other output files. Without additional information
nobody can help.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Oct 2, 2019, 08:27 Paresh Rout  wrote:

>
> Dear all,
> I am doing SOC calculation in wien2k_17. I am getting some error in
> between SCF calculation (around 9th or 10th cycle) as below.
>
> >   lapw2 -up -p   -c -so   (13:21:14) running LAPW2 in parallel mode
> **  LAPW2 crashed!
> 0.100u 0.064s 0:03.96 4.0%  0+0k 422+352io 8pf+0w
> error: command
> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up
> -c -so uplapw2.def   failed
>
> >   stop error
>
>  Could you please help me out with this?
>
> Best regards,
> Paresh
>
>
>
> Paresh Chandra Rout
> Postdoctoral Researcher
> King Abdullah University of Science and Technology (KAUST)
> Thuwal 23955-6900
> Kingdom of Saudi Arabia
> Mobile: +966 565671754
> Email address: paresh.r...@kaust.edu.sa
> 3231-WS13
>
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