<p>P</p>
<div class="gmail_quote">در سپتامبر ۹, ۲۰۱۴ ۱۴:۳۱، <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> نوشت:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: QE 5.1: "error in DGETRF" restarting vc-relax calculation<br>
(Lorenzo Paulatto)<br>
2. Re: QE 5.1: "error in DGETRF" restarting vc-relax calculation<br>
(V.Sokolov)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 08 Sep 2014 13:23:25 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Subject: Re: [Pw_forum] QE 5.1: "error in DGETRF" restarting vc-relax<br>
calculation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:540D91AD.40906@impmc.upmc.fr">540D91AD.40906@impmc.upmc.fr</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear V,<br>
there is indeed a bug, I think I have fixed it in the SVN version. If<br>
you just want a quick work-around, replace PW/src/input.f90 with the<br>
file attached and recompile.<br>
<br>
I have only done very basic testing on this fix, so please come back to<br>
us if you find any strange behaviour.<br>
<br>
best regards and thank you for reporting<br>
<br>
<br>
On 09/06/2014 08:04 PM, V.Sokolov wrote:<br>
> Dear Quantum Espresso developers and users,<br>
><br>
> There is a problem with QE 5.1.<br>
> If I try to restart vc-relax cell and atomic positions optimization,<br>
> pw.x (QE 5.1) terminates with the following message:<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine invmat (1):<br>
> error in DGETRF<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> The same task is restarted without problems in QE 5.0.3.<br>
><br>
> As far as I can understand, the error occurs in<br>
> CALL invmat (3, rot, overlap, value)<br>
> (sym_base.f90, line 240) since all elements of the rot(3,3) array are zero.<br>
><br>
><br>
> Help please...<br>
> Thank you in advance.<br>
><br>
<br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
+33 (0)1 44 275 084 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a><br>
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05<br>
<br>
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<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Mon, 08 Sep 2014 19:20:14 +0400<br>
From: "V.Sokolov" <<a href="mailto:vence.s@gmail.com">vence.s@gmail.com</a>><br>
Subject: Re: [Pw_forum] QE 5.1: "error in DGETRF" restarting vc-relax<br>
calculation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:540DC92E.1050908@gmail.com">540DC92E.1050908@gmail.com</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
Dear Lorenzo,<br>
<br>
Both the SVN (rev. 11155) version and the 5.1 one with your input.f90<br>
file work fine.<br>
Many thanks for the prompt fix.<br>
<br>
--<br>
Vyacheslav Sokolov<br>
Fiber Optics Research Center<br>
Russian Academy of Sciences<br>
<br>
<br>
> Dear V,<br>
> there is indeed a bug, I think I have fixed it in the SVN version. If<br>
> you just want a quick work-around, replace PW/src/input.f90 with the<br>
> file attached and recompile.<br>
><br>
> I have only done very basic testing on this fix, so please come back<br>
> to us if you find any strange behaviour.<br>
><br>
> best regards and thank you for reporting<br>
><br>
><br>
> On 09/06/2014 08:04 PM, V.Sokolov wrote:<br>
>> Dear Quantum Espresso developers and users,<br>
>><br>
>> There is a problem with QE 5.1.<br>
>> If I try to restart vc-relax cell and atomic positions optimization,<br>
>> pw.x (QE 5.1) terminates with the following message:<br>
>><br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>><br>
>> Error in routine invmat (1):<br>
>> error in DGETRF<br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>><br>
>><br>
>> The same task is restarted without problems in QE 5.0.3.<br>
>><br>
>> As far as I can understand, the error occurs in<br>
>> CALL invmat (3, rot, overlap, value)<br>
>> (sym_base.f90, line 240) since all elements of the rot(3,3) array are<br>
>> zero.<br>
>><br>
>><br>
>> Help please...<br>
>> Thank you in advance.<br>
>><br>
><br>
><br>
><br>
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End of Pw_forum Digest, Vol 86, Issue 9<br>
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</blockquote></div>