<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Padmaja,<br><div> <br>Let me see these examples before I reply. <br><br>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.<br><br>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 ...<br><br>Bests,<br>Eyvaz.<br></div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se,
eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Padmaja Patnaik <padmaja_patnaik@yahoo.co.uk><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Tue, August 3, 2010 3:07:41 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Pw_forum Digest, Vol 37, Issue 69<br></font><br>
<table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top">Dear Sir<br>Thanks for your reply.<br>Here are the output file messages.<br>Ekample11: from cdiaghg : error # 15<br> diagonalization (ZHEGV*) failed<br> stopping ...<br><br>Example12: total cpu time spent up to now is 2.33 secs<br> WARNING: integrated charge= 16.99946705, expected= 16.00000000<br> from electrons : error # 1<br> charge is wrong<br> stopping ...<br><br>Another problem coming to picture is whever i am doing calculations for big size super cell its stopping with the following message.<br>7feb343d5000-7feb345d4000 ---p 00080000
08:05
229576 /lib/libm-2.7.so<br>7feb345d4000-7feb345d6000 rwxp 0007f000 08:05 229576 /lib/libm-2.7.so<br>7feb345d6000-7feb345f3000 r-xp 00000000 08:05 229569 /lib/ld-2.7.so<br>7feb3461d000-7feb347dc000 rwxp 7feb3461d000 00:00 0<br>7feb347f0000-7feb347f3000 rwxp 7feb347f0000 00:00 0<br>7feb347f3000-7feb347f5000 rwxp 0001d000 08:05 229569 /lib/ld-2.7.so<br>7fff220a8000-7fff220ee000 rwxp 7ffffffb9000 00:00
0 [stack]<br>7fff221e4000-7fff221e6000 r-xp 7fff221e4000 00:00 0 [vdso]<br>ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall]<br>Aborted<br>2<br> done<br> running PDOS calculation for Ni...2<br> done<br><br>Please suggest what can I do?<br>regards<br>Padmaja Patnaik<br>
Research Scholar<br>
Dept of Physics<br>
IIT Bombay<br>
Mumbai, India<br><br><br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br><div class="plainMail">Message: 2<br>Date: Fri, 30 Jul 2010 11:16:40 -0700 (PDT)<br>From: Eyvaz Isaev <<a rel="nofollow">eyvaz_isaev@yahoo.com</a>><br>Subject: Re: [Pw_forum] error in running examples<br>To: PWSCF Forum <<a rel="nofollow">pw_forum@pwscf.org</a>><br>Message-ID: <<a rel="nofollow">678276.13413.qm@web65701.mail.ac4.yahoo.com</a>><br>Content-Type: text/plain; charset="us-ascii"<br><br>Dear Padmaja,<br><br>It is hard to conclude anything based on your message. Can you please have a <br>look at your output files for the failed runs and see what is the error
message?<br><br>Bests,<br>Eyvaz.<br><br> -------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, <br>Sweden <br><br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, <br>Russia, <br><br><a rel="nofollow">isaev@ifm.liu.se</a>, <a rel="nofollow">eyvaz_isaev@yahoo.com</a><br><br><br><br><br>________________________________<br>From: Padmaja Patnaik <<a rel="nofollow">padmaja_patnaik@yahoo.co.uk</a>><br>To: <a rel="nofollow">pw_forum@pwscf.org</a><br>Sent: Fri, July 30, 2010 8:03:58 PM<br>Subject: [Pw_forum] error in running examples<br><br><br>Dear
all<br><br>I am trying to run espresso on a 64 bit parallel machine, four processors, with <br>Ubuntu-8.04. Few of the examples are not running successfully, like example 11, <br>12 and 13. It stops automatically giving the following error message.<br>---------------------------------------------------------------------------------<br> <br>cleaning /home/padmaja/tmp... done<br> running self-consistent calculation for Al atom...2<br>Error condition encountered during test: exit status = 2<br>Aborting<br>---------------------------------------------------------------------------------<br> <br><br>I have tried with different version of the code like, 4.0.3, 4.0.5, 4.1.1, 4.1.3 <br>and 4.2.1. No error in the configure and make all messages. <br><br>Please suggest.<br>Regards<br><br>Padmaja Patnaik<br>Research Scholar<br>Dept of Physics<br>IIT Bombay<br>Mumbai, India
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