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<p>Hi Prof Blaha,</p>
<p><br>
</p>
<p> Thank you for your reply. The disk space is probably not an issue but I will </p>
<p>repeat the calculation as you suggested. </p>
<p><br>
</p>
<p> Could you please also suggest me how many cores should I use for a system</p>
<p>of this size? The GaAs <span style="font-size: 12pt;">supercell </span><span style="font-size: 12pt;">has 360 atoms and 5040 valence electrons (case.in2). </span></p>
<p><span style="font-size: 12pt;">The size of the </span><span style="font-size: 12pt;">basis set </span><span style="font-size: 12pt;">I </span><span style="font-size: 12pt;">am using is </span><span style="font-size: 12pt;">about 31000. Currently, I am running
the job in </span></p>
<p><span style="font-size: 12pt;">1 node </span><span style="font-size: 12pt;">that contains 20 cores. </span><span style="font-size: 12pt;">Our system:</span></p>
<p><span style="font-size: 12pt;"><br>
</span></p>
<p><span style="font-size: 12pt;"> CPU: <span style="color: rgb(48, 48, 48); font-family: Arial, sans-serif; font-size: 12px;">2 Intel Xeon E5-2650 v3 (2.3 Ghz, 10-core)</span></span></p>
<p><span style="font-size: 12pt;">Memory: <span style="color: rgb(48, 48, 48); font-family: Arial, sans-serif; font-size: 12px;">64 GB (3.2 GB/core)</span></span></p>
<p><span style="font-size: 12pt;"></span></p>
<p></p>
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Thanks,
<div>Fhokrul</div>
<div><br>
<br>
<div style="color: rgb(0, 0, 0);">
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Friday, November 11, 2016 6:34 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] lapwso_mpi error</font>
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<div class="PlainText">At first I would have guessed that you run out of memory (need more
<br>
cores for 300 atom cells). However, the error message points to the fact <br>
that already lapw1 had a problem. Disk space ?? Or the scratch file <br>
system was changed on your batch job ....<br>
<br>
Try to repeat it with lapw1/lapwso in the same batch job.<br>
<br>
Am 11.11.2016 um 01:50 schrieb Md. Fhokrul Islam:<br>
> Hi Prof. Blaha and Wien2k users,<br>
><br>
><br>
> I am trying to run a spin-orbit calculation for an impurity problem<br>
> with a surface supercell<br>
><br>
> containing 360 atoms. lapw1 worked fine but lapwso crashed with the<br>
> following error message.<br>
><br>
> Could you please let me know how to fix it.<br>
><br>
><br>
><br>
> 1. case.dayfile:<br>
><br>
><br>
>> lapwso -up -p -c (00:53:15) running LAPWSO in parallel mode<br>
> ** LAPWSO crashed!<br>
> 1228.960u 24.221s 21:17.83 98.0% 0+0k 7280+7712io 19pf+0w<br>
> error: command<br>
> /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-iomkl/lapwsopara -up -c<br>
> lapwso.def failed<br>
><br>
>> stop error<br>
><br>
><br>
> 2. lapwso.error:<br>
><br>
><br>
> ** Error in Parallel LAPWSO<br>
> ** Error in Parallel LAPWSO<br>
><br>
><br>
> 3. output error file:<br>
><br>
><br>
> forrtl: severe (24): end-of-file during read, unit 9, file<br>
> /local/slurmtmp.287632/3Mn.vectordn_1<br>
> Image PC Routine Line<br>
> Source<br>
> lapwso_mpi 00000000004634E3 Unknown Unknown Unknown<br>
> lapwso_mpi 000000000047F3C4 Unknown Unknown Unknown<br>
> lapwso_mpi 000000000042BA1F kptin_ 56 kptin.F<br>
> lapwso_mpi 0000000000431566 MAIN__ 523 lapwso.F<br>
> lapwso_mpi 000000000040B3EE Unknown Unknown Unknown<br>
> libc.so.6 00002B4243E6BB15 Unknown Unknown Unknown<br>
> lapwso_mpi 000000000040B2E9 Unknown Unknown Unknown<br>
><br>
><br>
><br>
> Thanks,<br>
> Fhokrul<br>
><br>
><br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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