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<p>Hi Prof. Blaha,</p>
<p><br>
</p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">I have run </span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 12pt;">"x
lapw2 -p -dn -qtl" with these vector files as you suggested and it worked fine</span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 12pt;">without any error and I also got case.qtldn file. </span></p>
<br>
I also have done the other test with small Emax in case.in1 but I still get error in LAPWSO
<div>after LAPW1 is done without any problem.</div>
<div><br>
</div>
<div>I am not sure if memory is the reason since I have used one node (our system has 64 GB/node)</div>
<div>for one of the systems with 120 atoms to run spin-orbit calculation with k-parallelization without</div>
<div>any problem. So i<span style="font-size: 12pt;">t looks like problem is only with MPI version of LAPWSO.</span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;">Is there any other test that I can do to narrow down the source of the error? </span></div>
<div><span style="font-size: 12pt;">By the way, I am </span><span style="font-size: 12pt;">using Wien2k.14.2 version and running jobs with 16 cores.</span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;">Thanks,</span></div>
<div><span style="font-size: 12pt;">Fhokrul</span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><br>
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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> Thursday, November 17, 2016 7:48 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] lapwso_mpi error</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Try to run "x lapw2 -p -dn" with these vectors.<br>
<br>
My suspicion is still, that memory (RAM) of just one node is not <br>
sufficient for such big calculations.<br>
<br>
Another test: reduce Emax in case.in1 from the default (5.0) back to <br>
1.5 and rerung lapw1.<br>
<br>
On 11/16/2016 03:29 PM, Md. Fhokrul Islam wrote:<br>
> Hi Prof Blaha,<br>
><br>
><br>
> I have now tried MPI version of spin-orbit calculation for few<br>
> different systems.<br>
><br>
> For smallest system, like a GaAs unit cell, I don't have any problem.<br>
> But for large<br>
><br>
> systems containing more than 100 atoms, job crashes at LAPWSO at 1st<br>
> cycle.<br>
><br>
> The error message is similar in all cases:<br>
><br>
> LAPW0 END<br>
> LAPW1 END<br>
> LAPW1 END<br>
> forrtl: severe (24): end-of-file during read, unit 9, file<br>
> /lunarc/nobackup/users/eishfh/WIEN2k/test/Sb2Te3/test/./test.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 00002B4D5A25CB15 Unknown Unknown Unknown<br>
> lapwso_mpi 000000000040B2E9 Unknown Unknown Unknown<br>
><br>
><br>
> The size of the vector files after LAPW1:<br>
><br>
> -rw-r--r-- 1 eishfh kalmar 7429247822 Nov 14 19:02 test.vectordn_1<br>
> -rw-r--r-- 1 eishfh kalmar 10800 Nov 14 19:03 test.vectorsodn_1<br>
> -rw-r--r-- 1 eishfh kalmar 10800 Nov 14 19:03 test.vectorsoup_1<br>
> -rw-r--r-- 1 eishfh kalmar 7661483838 Nov 14 18:21 test.vectorup_1<br>
><br>
> Are the sizes for both up and down vector files supposed to be the same?<br>
> Is there<br>
> any way I can check if these unformatted files are corrupted/incomplete?<br>
><br>
> Since MPI version works for small system, I am not sure what could be<br>
> the problem?<br>
> The system where I am running the job or in MPI version of LAPWSO? I<br>
> think disk<br>
> space is not an issue, otherwise I would get an error related to that.<br>
><br>
> I would appreciate if you could suggest me something.<br>
><br>
> Thanks,<br>
> Fhokrul<br>
><br>
><br>
><br>
><br>
> ------------------------------------------------------------------------<br>
> *From:* Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of<br>
> Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
> *Sent:* Friday, November 11, 2016 7:12 PM<br>
> *To:* A Mailing list for WIEN2k users<br>
> *Subject:* Re: [Wien] lapwso_mpi error<br>
><br>
>> I have repeated the calculation as you suggested. I have used current<br>
> > work directory as SCRATCH but I got the same error. I don't see<br>
> > anything wrong with lapw1.<br>
><br>
> You have to send us detailed error messages.<br>
><br>
> It cannot be true that your SCRATCH is the working directory, when an<br>
> error points to /local/slurmtmp.287632/3Mn.vectordn_1<br>
><br>
> What is your error now ?<br>
><br>
> Do you see this missing file:<br>
> /local/slurmtmp.287632/3Mn.vectordn_1<br>
><br>
> When doing ll *vector*<br>
> in the "correct" directory, what length do these files have ?<br>
><br>
> PS: There was a bugreport for non-square processor grids (20=4*5) and<br>
> RLOs. Did you fix that ?<br>
> Eventually try 16 cores only.<br>
><br>
> Am 11.11.2016 um 16:01 schrieb Md. Fhokrul Islam:<br>
>>> /local/slurmtmp.287632/3Mn.vectordn_1<br>
><br>
> --<br>
> --------------------------------------------------------------------------<br>
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P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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