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 ... Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Padmaja Patnaik <[email protected]> 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 /lib/libm-2.7.so 7feb345d4000-7feb345d6000 rwxp 0007f000 08:05 229576 /lib/libm-2.7.so 7feb345d6000-7feb345f3000 r-xp 00000000 08:05 229569 /lib/ld-2.7.so 7feb3461d000-7feb347dc000 rwxp 7feb3461d000 00:00 0 7feb347f0000-7feb347f3000 rwxp 7feb347f0000 00:00 0 7feb347f3000-7feb347f5000 rwxp 0001d000 08:05 229569 /lib/ld-2.7.so 7fff220a8000-7fff220ee000 rwxp 7ffffffb9000 00:00 0 [stack] 7fff221e4000-7fff221e6000 r-xp 7fff221e4000 00:00 0 [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall] Aborted 2 done running PDOS calculation for Ni...2 done Please suggest what can I do? regards 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 >message? > >Bests, >Eyvaz. > >------------------------------------------------------------------- >Prof. Eyvaz Isaev, >Department of Physics, Chemistry, and Biology (IFM), Linkoping University, >Sweden > >Theoretical Physics Department, Moscow State Institute of Steel & Alloys, >Russia, > >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 >Aborting >--------------------------------------------------------------------------------- > > > >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. >Regards > >Padmaja Patnaik >Research Scholar >Dept of Physics >IIT Bombay >Mumbai, India > > > >________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > >End of Pw_forum Digest, Vol 37, Issue 69 >**************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/32aecd60/attachment.htm
