<div dir="ltr"><div><div><div><div><div>Dear all,<br></div> I am attaching the make.sys file (named it as make_sys due to security reason).<br></div>Please have a look and comment whether there is any problem in compilation due to which memory leakage is occurring. <br><br></div><div>Awaiting for your reply<br></div><div><br></div>Thanks a lot <br><br></div>Regards<br></div>Pallavi<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jan 9, 2015 at 4:45 PM, Pallavi Bothra <span dir="ltr"><<a href="mailto:pallavi.bothra43@gmail.com" target="_blank">pallavi.bothra43@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div>Dear all,<br></div> The error is only coming while considering DFT+U. Otherwise (taking account dipole), it is running absolutely fine. <br><br></div>Thanks a lot<br><br></div>Regards<span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888">Pallavi <br><div><div><div><div><h2></h2></div></div></div></div></font></span></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jan 9, 2015 at 9:44 AM, Pallavi Bothra <span dir="ltr"><<a href="mailto:pallavi.bothra43@gmail.com" target="_blank">pallavi.bothra43@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div>Dear all,<br></div> One more information is that the attached input file is running fine in the same system with 5.0.2 version but as you can see the calculation is very insufficient and if I try to modify little bit (improving the calculation), I end up with very similar <b>"collective error"</b>.<br></div><br></div>Thanking you <br><br></div>Regards<span><font color="#888888"><br></font></span></div><span><font color="#888888">Pallavi<br><div><div><div><div><br></div></div></div></div></font></span></div><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 8, 2015 at 11:01 PM, Pallavi Bothra <span dir="ltr"><<a href="mailto:pallavi.bothra43@gmail.com" target="_blank">pallavi.bothra43@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear all,<br></div> The number of atoms is 28, not 24. </div><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 8, 2015 at 10:58 PM, Pallavi Bothra <span dir="ltr"><<a href="mailto:pallavi.bothra43@gmail.com" target="_blank">pallavi.bothra43@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div>Dear all,<br></div> One more thing, I am even trying with 4 layers slab (contains 24 atoms) instead of previous 8 layered one (contains 56 atoms) and also have considered all the available pseudopotentials but nothing helps. <br></div>Input file for 4 layers is attached.<br></div>Please if someone has any clue, help.<br><br></div>Regards<span><font color="#888888"><br></font></span></div><span><font color="#888888">Pallavi <br></font></span></div><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 8, 2015 at 10:40 PM, Pallavi Bothra <span dir="ltr"><<a href="mailto:pallavi.bothra43@gmail.com" target="_blank">pallavi.bothra43@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div>Dear all, <br></div> I got the similar problem posted in forum previously also (<a href="http://qe-forge.org/pipermail/pw_forum/2014-September/105267.html" target="_blank">http://qe-forge.org/pipermail/pw_forum/2014-September/105267.html</a>).<br></div>But I did not find any clue from this. <br><br></div>Thanks a lot<br><br></div>Regards<span><font color="#888888"><br></font></span></div><span><font color="#888888">Pallavi <br></font></span></div><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 8, 2015 at 8:27 PM, Pallavi Bothra <span dir="ltr"><<a href="mailto:pallavi.bothra43@gmail.com" target="_blank">pallavi.bothra43@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div><div>Dear all,<br></div> I am trying to run DFT+U calculation on Co3O4 using 5.0.2 version (Input and out files are attached). <br></div>I tried with different machines, different processors (16, 32, 64, 128), but the error is quite consistent. One more thing which I did not mention in my last mail, the job ran for 44 iterations finely (so I guess there is no error in input file). Please see the output file.<br></div>Even I tried with 4.3.2 version but no luck. <br></div>I will be really grateful if someone tells me whether this is compilation error or anything else.<br><br></div>Thanks in advance<br><br></div>Regards<span><font color="#888888"><br></font></span></div><span><font color="#888888">Pallavi<br></font></span></div>
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