[Pw_forum] Example problems

Eyvaz Isaev eyvaz_isaev at yahoo.com
Tue Aug 3 22:39:28 CEST 2010

Dear Padmaja,

Let me see these examples before I reply. 

As concerns crashing of your big calculations, most likely there is an 
insufficient memory problem on your hardware that is not related to QE code. 
Hopefully you use only Gamma point for your big supercell.

Please, also specify your problem in Subject field of your e-mail correctly, as 
nobody can understand such kind subject as you posted. This one  requested  many 
times,  but ...

Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

From: Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk>
To: pw_forum at pwscf.org
Sent: Tue, August 3, 2010 3:07:41 PM
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 37, Issue 69

Dear Sir
Thanks for your reply.
Here are the output file messages.
Ekample11:   from cdiaghg : error #        15
     diagonalization (ZHEGV*) failed
      stopping ...

Example12:  total cpu time spent up to now is      2.33 secs
     WARNING: integrated charge=    16.99946705, expected=    16.00000000
     from electrons : error #         1
     charge is wrong
     stopping ...

Another problem coming to picture is whever i am doing calculations for big size 
super cell its stopping with the following message.
7feb343d5000-7feb345d4000 ---p 00080000 08:05  229576                     
7feb345d4000-7feb345d6000 rwxp 0007f000 08:05 229576                     
7feb345d6000-7feb345f3000 r-xp 00000000 08:05 229569                     
7feb3461d000-7feb347dc000 rwxp 7feb3461d000 00:00 0
7feb347f0000-7feb347f3000 rwxp 7feb347f0000 00:00 0
7feb347f3000-7feb347f5000 rwxp 0001d000 08:05 229569                     
7fff220a8000-7fff220ee000 rwxp 7ffffffb9000 00:00  0                      
7fff221e4000-7fff221e6000 r-xp 7fff221e4000 00:00 0                      [vdso]
ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0                  
  running PDOS calculation for Ni...2

Please suggest what can I do?
Padmaja Patnaik
Research Scholar
Dept of Physics
IIT Bombay
Mumbai, India

>Message: 2
>Date: Fri, 30 Jul 2010 11:16:40 -0700 (PDT)
>From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
>Subject: Re: [Pw_forum] error in running examples
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID: <678276.13413.qm at web65701.mail.ac4.yahoo.com>
>Content-Type: text/plain; charset="us-ascii"
>Dear Padmaja,
>It is hard to conclude anything based on your message. Can you please have a 
>look at your output files for the failed runs and see what is the error  
>Prof. Eyvaz Isaev, 
>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
>isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>From: Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk>
>To: pw_forum at pwscf.org
>Sent: Fri, July 30, 2010 8:03:58 PM
>Subject: [Pw_forum] error in running examples
>Dear  all
>I am trying to run espresso on a 64 bit parallel machine, four processors, with 

>Ubuntu-8.04. Few of the examples are not running successfully, like example 11, 

>12 and 13. It stops automatically giving the following error message.
>cleaning /home/padmaja/tmp... done
>  running self-consistent calculation for Al atom...2
>Error condition encountered during test: exit status = 2
>I have tried with different version of the code like, 4.0.3, 4.0.5, 4.1.1, 4.1.3 
>and 4.2.1. No error in the configure and make all messages. 
>Please suggest.
>Padmaja Patnaik
>Research Scholar
>Dept of Physics
>IIT Bombay
>Mumbai, India 
>Pw_forum mailing list
>Pw_forum at pwscf.org
>End of Pw_forum Digest, Vol 37, Issue 69

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