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<p>In your post below, however, it says the nlvdw portion of the
calculation is running serial not parallel (i.e., running nlvdw in
single mode).</p>
<p>The .machinenlvdw being empty is most likely because the nlvdw
line explained in the WIEN2k 18.2 usersguide is missing in your
.machines file.</p>
<p>Similar to how you have lapw0 running mpi in your job script, do
you have nlvdw setup in a similar way. For example, perhaps
something like:<br>
</p>
<p># example for an MPI parallel nlvdw<br>
echo -n 'nlvdw:' >> .machines<br>
i=1<br>
while [ $i -lt $aa ]<br>
do<br>
p=`cat $PBS_NODEFILE |head -$i | tail -1`<br>
echo -n $p':1 ' >>.machines<br>
((i++))<br>
done<br>
</p>
<div class="moz-cite-prefix">On 10/3/2018 4:34 AM, Dr. K. C. Bhamu
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAJYci+SEZuzTYLG0tr=S3SZbixUbR4+4CujqUXmkCSu1zi+QHA@mail.gmail.com">
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<div>Hii Tran,</div>
<div><br>
</div>
<div>Sorry for the late reply.</div>
<div><br>
</div>
<div>Yes, I see the problem is in parallel calculation only.</div>
<div><br>
</div>
<div>.machine file for nlvdw is empty while other machine files
looks okay.</div>
<div><br>
</div>
<div>Kind <br>
</div>
<div>Bhamu<br>
</div>
<div>
<div>
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<div dir="ltr"><span style="font-size:12.8px"><br>
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<div class="gmail_quote">
<div dir="ltr">On Sat, Sep 29, 2018 at 6:10 PM <<a
href="mailto:tran@theochem.tuwien.ac.at"
moz-do-not-send="true">tran@theochem.tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">I don't
know what could be the problem. Does it occur only in
parallel<br>
or only with min_lapw?<br>
<br>
<br>
On Thursday 2018-09-27 22:56, Dr. K. C. Bhamu wrote:<br>
<br>
>Date: Thu, 27 Sep 2018 22:56:41<br>
>From: Dr. K. C. Bhamu <<a
href="mailto:kcbhamu85@gmail.com" target="_blank"
moz-do-not-send="true">kcbhamu85@gmail.com</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a
href="mailto:wien@zeus.theochem.tuwien.ac.at"
target="_blank" moz-do-not-send="true">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: A Mailing list for WIEN2k users <<a
href="mailto:Wien@zeus.theochem.tuwien.ac.at"
target="_blank" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>Subject: [Wien] nlvdw crash with wirn2k_18.2<br>
><br>
>Dear Dr. Tran,<br>
><br>
>This is for nlvdw (optB88_vdw) with Wien2k_18.2.<br>
><br>
>I encountered the similar error that some one has
already reported [1].<br>
>error messages [2].<br>
><br>
>I see lnsmax is already update to 5 in latest Wien2k
version. I also tried to increase it upto 6 but it does not
solve the problem.<br>
><br>
>I am having mkl version 2013 with fftw3.<br>
><br>
>cell optimization with<br>
>min_lapw -j "run_lapw -ec 0.00001 -cc 0.0001 -p -fc 1
-i 100 -nlvdw"<br>
>-----------------------case.in0---------------------<br>
>TOT EX_OPTB88 EC_LDA VX_OPTB88 VC_LDA
(XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)<br>
>NR2V IFFT (R2V)<br>
> 90 90 90 2.00 1 min IFFT-parameters,
enhancement factor, iprint<br>
><br>
><br>
>[1]. <a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17712.html"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17712.html</a><br>
>[2].<br>
>a.<br>
>running nlvdw in single mode<br>
>** nlvdw crashed!<br>
>24.875u 0.054s 0:26.00 95.8% 0+0k 0+72io 192pf+0w<br>
>error: command /home/kcbhamu/Wien2k_18/nlvdwpara
nlvdw.def failed<br>
><br>
>> stop error<br>
><br>
>b.<br>
>cat *error<br>
>** Error in Parallel nlvdw<br>
>** nlvdw STOPPED at Fri Sep 28 02:04:49 IST 2018<br>
>** check ERROR FILES!<br>
><br>
>c.<br>
>DSTART ENDS<br>
>DSTART ENDS<br>
>DSTART ENDS<br>
>cat: No match.<br>
>grep: *scf1*: No such file or directory<br>
>grep: lapw2*.error: No such file or directory<br>
><br>
>Please let me know what addition information I can
provide.<br>
><br>
>Kind regards<br>
><br>
>Bhamu<br>
</blockquote>
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cite="mid:CAJYci+SEZuzTYLG0tr=S3SZbixUbR4+4CujqUXmkCSu1zi+QHA@mail.gmail.com"></blockquote>
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