<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div>Dear Lurii,</div><div><br></div><div>Thanks for your reply and reminder. I am using QE 6.5. And you can see the input & output files in:</div><div><br></div><div>https://drive.google.com/drive/folders/1djSkUZ2MkF0nKNntQgZJ8wt3b3IpmHs-?usp=sharing</div><div><div><br></div><div>I am sure there is <span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;">enough space and time for writing data for restart files after double check. </span></div><div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br></span></div><div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br></span></div><div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;">Best,</span></div><div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br></span></div><div><font face="Calibri, Helvetica, sans-serif"><span style="font-size: 16px;">Weijie Zhou</span></font></div><div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br></span></div><div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br></span></div><div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br></span></div><div><div>----------------------------------------------------------------</div><div>Weijie Zhou</div><div>PhD student</div><div>University of Leeds</div><div>UK</div></div><div><br></div><div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ 原始邮件 ------------------</div><div style="font-size: 12px;background:#efefef;padding:8px;"><div><b>发件人:</b> "Iurii TIMROV" <users@lists.quantum-espresso.org>;</div><div><b>发送时间:</b> 2021年4月11日(星期天) 下午5:23</div><div><b>收件人:</b> "users"<users@lists.quantum-espresso.org>;<wbr></div><div></div><div><b>主题:</b> Re: [QE-users] Error happens after setting max_seconds in turbo_davidson.x</div></div><div><br></div>
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<br>
<p>In particular:</p>
<p>- which version of QE do you use?</p>
<p>- provide all input and output files (so that we can reproduce your problem)</p>
<p><br>
</p>
<p>Moreover: </p>
<p>- make sure you have enough disc space to write the data for restart</p>
<p>- make sure that the code has enough time to write the data to disc (i.e. compare max_seconds with the total time of the job)</p>
<p><br>
</p>
<p>Once all this is clarified, the QE developers can have a closer look at your problem.</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii</p>
<p><br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of 飘 <508682179@qq.com><br>
<b>Sent:</b> Sunday, April 11, 2021 3:47:21 AM<br>
<b>To:</b> users<br>
<b>Subject:</b> [QE-users] Error happens after setting max_seconds in turbo_davidson.x</font>
<div> </div>
</div>
<div>
<div>Dear QE users,</div>
<div><br>
</div>
<div>I am trying to use "restart" function for turbo Davidson calculation. So the "max_second" was specified in the input files of turbo_davidson.x which is shown as below:</div>
<div><br>
</div>
<blockquote style="margin: 0.8em 0px 0.8em 2em; padding: 0px 0px 0px 0.7em; border-left-color: rgb(221, 221, 221); border-left-width: 2px; border-left-style: solid;" formatblock="1">
&lr_input<br>
prefix='Mo_O',<br>
outdir='../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2'<br>
restart=.false.<br>
max_seconds = 144000,<br>
/<br>
&lr_dav<br>
if_dft_spectrum= .false.<br>
num_eign = 16,<br>
num_init = 32,<br>
num_basis_max = 80,<br>
residue_conv_thr = 1.0D-4,<br>
start = 0.0,<br>
finish = 6,<br>
step = 2.0D-4,<br>
broadening = 0.005,<br>
reference = 0.5,<br>
p_nbnd_occ = 8,<br>
p_nbnd_virt = 8,<br>
poor_of_ram = .false.<br>
<div> poor_of_ram2 = .true.</div>
</blockquote>
<div><br>
</div>
<div>But error happened at the end of calculation (max_second is reached) when writing data for restart. The error message: </div>
<blockquote style="margin: 0.8em 0px 0.8em 2em; padding: 0px 0px 0px 0.7em; border-left-color: rgb(221, 221, 221); border-left-width: 2px; border-left-style: solid;" formatblock="1">
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine diropn (22):<br>
error opening ../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2/Mo_O.restart_davidson_vec_b.3<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> stopping ...</div>
</blockquote>
<div><br>
</div>
<div>It will be very appreciated if you can solve my problem for me. Thanks.</div>
<div><br>
</div>
<div>Best,</div>
<div>Weijie Zhou</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>----------------------------------------------------------------</div>
<div>Weijie Zhou</div>
<div>PhD student</div>
<div>University of Leeds</div>
<div>UK</div>
<div><br>
</div>
</div></div>