<font color='black' size='2' face='arial'><font size="2" face="arial" color="black">
<div> "<tt>the calculation stopped just in the
beginning.</tt>"<br>
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<div> <br>
Considering that in our machines the job has been running fine for 5 hours, I would guess that the problem is the QE installation, in the libraries more specifically. You could try reinstalling QE using Intel MKL libraries.<br>
<br>
Fabio<br>
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<div style="font-family:arial,helvetica;font-size:10pt;color:black">-----Original Message-----<br>
From: martins <martins@if.uff.br><br>
To: pw_forum <pw_forum@pwscf.org><br>
Sent: Tue, Aug 30, 2011 1:12 pm<br>
Subject: [Pw_forum] Problem with Ni/Ni3Al system<br>
<br>
<div id="AOLMsgPart_0_af0f3bda-a71f-4474-a364-c5e93a743886" style="margin: 0px;font-family: Tahoma, Verdana, Arial, Sans-Serif;font-size: 12px;color: #000;background-color: #fff;">
<pre style="font-size: 9pt;"><tt>Dear Gabriele and Fabio,
thanks for your replies! With relation to the Gabriele's concerns:
i) I use gfortran compiler under linux (Debian). The linear algebra
packages are the standart for the distribution. I use too the MPICH to
run the paralel jobs.
ii) With relation to the ecutrho variable, really I did not to improve
its value. On the other hand, as Fabio told, the same input file
runned in the Fabio's and Eugenio's machines. Moreover, I did some
calculations (in paralel) to another supercells and they were fine.
Concerning the Fabio's question, </tt><font size="2" face="arial" color="black"><pre style="font-size: 9pt;"><tt>Concerning the Fabio's question, the calculation stopped just in the
beginning.</tt></pre></font><tt>
One more time, thanks!
Adriano
------------------------------------
Adriano de Souza Martins
Professor Adjunto III
Departamento de FĂsica - ICEx
Polo Universitário de Volta Redonda
Universidade Federal Fluminense
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