<div dir="ltr"><div><div>Thank you Prof. Laurence.<br><br></div>I will try to tune the number of cores.<br><br></div>Bhamu<br><div><div><h3 class="gmail-iw"><span name="Laurence Marks" class="gmail-gD"><br></span></h3></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(0,0,0)"><br></span></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Tue, Oct 25, 2016 at 10:40 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Try changing the number of cores for lapw0. I have seen most problems<br>
with 64 cores, but sometimes other. It is not common, but does occur.<br>
<br>
On Tue, Oct 25, 2016 at 11:48 AM, Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>> wrote:<br>
> Yes, I am using mpi+ k- point parallization.<br>
><br>
> As per sge.job file.<br>
><br>
> Bhamu<br>
><br>
><br>
> On 25-Oct-2016 8:46 PM, "Laurence Marks" <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br>
>><br>
>> Are you using mpi or not? Sometimes mpi can hang for reasons I have<br>
>> never tracked down; there is also a "bug" in some versions of ssh that<br>
>> can lead to zombie processes. You can sometimes use a tool such as top<br>
>> or ganglia to see this.<br>
>><br>
>> On Tue, Oct 25, 2016 at 10:05 AM, <a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a><br>
>> <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br>
>> > You are using the most recent subroutine. With the older version, lapw0<br>
>> > could hang in rare cases. So, I don't understand why lapw0 is hanging<br>
>> > in your case.<br>
>> ><br>
>> > On Tuesday 2016-10-25 14:42, Dr. K. C. Bhamu wrote:<br>
>> ><br>
>> >>Date: Tue, 25 Oct 2016 14:42:08<br>
>> >>From: Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>><br>
>> >>Reply-To: A Mailing list for WIEN2k users<br>
>> >> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
>> >>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
>> >>Subject: Re: [Wien] regarding hanging of job and mBJ<br>
>> >><br>
>> >>Please find enclosed brj.f file.<br>
>> >><br>
>> >>Sincerely<br>
>> >>----------------------------<wbr>--------------------<br>
>> >>Dr. K. C. Bhamu<br>
>> >>(UGC-Dr. D. S. Kothari Postdoc Fellow)<br>
>> >>Department of Physics<br>
>> >>Goa University, Goa-403 206<br>
>> >>India<br>
>> >>Mob. No. +91-9975238952<br>
>> >><br>
>> >>On Tue, Oct 25, 2016 at 5:04 PM, <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br>
>> >> In this case I don't understand why lapw0 is hanging. Can you<br>
>> >> send the subroutine brj.f?<br>
>> >><br>
>> >> On Tuesday 2016-10-25 12:18, Dr. K. C. Bhamu wrote:<br>
>> >><br>
>> >> Date: Tue, 25 Oct 2016 12:18:41<br>
>> >> From: Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>><br>
>> >> Reply-To: A Mailing list for WIEN2k users<br>
>> >> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
>> >> To: A Mailing list for WIEN2k users<br>
>> >> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
>> >> Subject: Re: [Wien] regarding hanging of job and mBJ<br>
>> >><br>
>> >><br>
>> >> Probably your are using an old version of<br>
>> >> WIEN2k with the old<br>
>> >> scheme<br>
>> >> to find the solution of the nonlinear equation<br>
>> >> in brj.f. You<br>
>> >> should get<br>
>> >> the new version brj.f which avoids such<br>
>> >> problems.<br>
>> >><br>
>> >><br>
>> >> No, I am using latest version of Wien2k with<br>
>> >> mkl+ifort.<br>
>> >> It is not for all case. It happens for few cases and<br>
>> >> it doesn't matter that<br>
>> >> which case I am running.<br>
>> >><br>
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>> >><br>
>> >><br>
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>> >><br>
>> >><br>
>> >><br>
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>> >><br>
>> >><br>
>> >><br>
>> >><br>
>><br>
>><br>
>><br>
>> --<br>
>> Professor Laurence Marks<br>
>> "Research is to see what everybody else has seen, and to think what<br>
>> nobody else has thought", Albert Szent-Gyorgi<br>
>> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> ; Corrosion in 4D:<br>
>> <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">MURI4D.numis.northwestern.edu</a><br>
>> Partner of the CFW 100% program for gender equity, <a href="http://www.cfw.org/100-percent" rel="noreferrer" target="_blank">www.cfw.org/100-percent</a><br>
>> Co-Editor, Acta Cryst A<br>
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<span class="HOEnZb"><font color="#888888"><br>
<br>
<br>
--<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> ; Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Partner of the CFW 100% program for gender equity, <a href="http://www.cfw.org/100-percent
Co-Editor" rel="noreferrer" target="_blank">www.cfw.org/100-percent<br>
Co-Editor</a>, Acta Cryst A<br>
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</font></span></blockquote></div><br></div></div>