<div dir="ltr">I had it at 4 as per the default value suggested during configuration but I changed it to 1 now. In spite of that, "x lapw0 -p" still did not generate case.vspup or case.vspdn.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 22 Jul 2019 at 19:01, <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Do you have the variable OMP_NUM_THREADS set in your .bashrc or .cshrc<br>
file? If yes and the value is greater than 1, then set it to 1 and<br>
execute agian "x lapw0 -p".<br>
<br>
On Monday 2019-07-22 18:39, Ricardo Moreira wrote:<br>
<br>
>Date: Mon, 22 Jul 2019 18:39:45<br>
>From: Ricardo Moreira <<a href="mailto:ricardopachecomoreira@gmail.com" target="_blank">ricardopachecomoreira@gmail.com</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">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">wien@zeus.theochem.tuwien.ac.at</a>><br>
>Subject: Re: [Wien] Parallel run problems with version 19.1<br>
><br>
>That is indeed the case, neither case.vspup or case.vspdn were generated after running "x lapw0 -p".<br>
><br>
>On Mon, 22 Jul 2019 at 17:09, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
> It seems that lapw0 does not generate case.vspup and<br>
> case.vspdn (and case.vsp for non-spin-polarized calculation).<br>
> Can you confirm that by executing "x lapw0 -p" on the command<br>
> line?<br>
><br>
> On Monday 2019-07-22 17:45, Ricardo Moreira wrote:<br>
><br>
> >Date: Mon, 22 Jul 2019 17:45:51<br>
> >From: Ricardo Moreira <<a href="mailto:ricardopachecomoreira@gmail.com" target="_blank">ricardopachecomoreira@gmail.com</a>><br>
> >Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">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">wien@zeus.theochem.tuwien.ac.at</a>><br>
> >Subject: Re: [Wien] Parallel run problems with version 19.1<br>
> ><br>
> >The command "ls *vsp*" returns only the files "TiC.vspdn_st" and<br>
> >"TiC.vsp_st", so it would appear that the file is not created at all when<br>
> >using the -p switch to runsp_lapw.<br>
> ><br>
> >On Mon, 22 Jul 2019 at 16:29, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
> > Is the file TiC.vspup emtpy?<br>
> ><br>
> > On Monday 2019-07-22 17:24, Ricardo Moreira wrote:<br>
> ><br>
> > >Date: Mon, 22 Jul 2019 17:24:42<br>
> > >From: Ricardo Moreira <<a href="mailto:ricardopachecomoreira@gmail.com" target="_blank">ricardopachecomoreira@gmail.com</a>><br>
> > >Reply-To: A Mailing list for WIEN2k users<br>
> > <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
> > >To: A Mailing list for WIEN2k users<br>
> > <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
> > >Subject: Re: [Wien] Parallel run problems with version 19.1<br>
> > ><br>
> > >Hi and thanks for the reply,<br>
> > >Regarding serial calculations, yes in both non spin-polarized<br>
> > and spin-polarized everything runs properly in the cases you<br>
> > described. As<br>
> > >for parallel, it fails in both cases, with the error I<br>
> > indicated in my previous email.<br>
> > ><br>
> > >Best Regards,<br>
> > >Ricardo Moreira<br>
> > ><br>
> > >On Mon, 22 Jul 2019 at 16:09, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>><br>
> > wrote:<br>
> > > Hi,<br>
> > ><br>
> > > What you should never do is to mix spin-polarized and<br>
> > > non-spin-polarized is the same directory.<br>
> > ><br>
> > > Since Your explanations about<br>
> > spin-polarized/non-spin-polarized are a<br>
> > > bit confusing, the question is:<br>
> > ><br>
> > > Does the calculation run properly (in parallel and<br>
> > serial) if everything<br>
> > > (init_lapw and run_lapw) in a directory is done from the<br>
> > beginning in<br>
> > > non-spin-polarized? Same question with spin-polarized.<br>
> > ><br>
> > > F. Tran<br>
> > ><br>
> > > On Monday 2019-07-22 16:37, Ricardo Moreira wrote:<br>
> > ><br>
> > > >Date: Mon, 22 Jul 2019 16:37:30<br>
> > > >From: Ricardo Moreira <<a href="mailto:ricardopachecomoreira@gmail.com" target="_blank">ricardopachecomoreira@gmail.com</a>><br>
> > > >Reply-To: A Mailing list for WIEN2k users<br>
> > <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
> > > >To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
> > > >Subject: [Wien] Parallel run problems with version 19.1<br>
> > > ><br>
> > > >Dear Wien2k users,<br>
> > > >I am running Wien2k on a computer cluster, compiled with<br>
> > the GNU compilers version 7.2.3, OpenMPI with the operating<br>
> > system<br>
> > > Scientific Linux release<br>
> > > >7.4. Since changing from version 18.2 to 19.1 I've been<br>
> > unable to run Wien2k in parallel (neither mpi or simple<br>
> > k-parallel<br>
> > > seem to work), with<br>
> > > >calculations aborting with the following message:<br>
> > > ><br>
> > > > start (Mon Jul 22 14:49:31 WEST 2019) with<br>
> > lapw0 (40/99 to go)<br>
> > > ><br>
> > > > cycle 1 (Mon Jul 22 14:49:31 WEST 2019) <br>
> > (40/99 to go)<br>
> > > ><br>
> > > >> lapw0 -p (14:49:31) starting parallel lapw0 at<br>
> > Mon Jul 22 14:49:31 WEST 2019<br>
> > > >-------- .machine0 : 8 processors<br>
> > > >0.058u 0.160s 0:03.50 6.0% 0+0k 48+344io 5pf+0w<br>
> > > >> lapw1 -up -p (14:49:35) starting parallel<br>
> > lapw1 at Mon Jul 22 14:49:35 WEST 2019<br>
> > > >-> starting parallel LAPW1 jobs at Mon Jul 22 14:49:35<br>
> > WEST 2019<br>
> > > >running LAPW1 in parallel mode (using .machines)<br>
> > > >2 number_of_parallel_jobs<br>
> > > > ava01 ava01 ava01 ava01(8) ava21 ava21 ava21<br>
> > ava21(8) Summary of lapw1para:<br>
> > > > ava01 k=8 user=0 wallclock=0<br>
> > > > ava21 k=16 user=0 wallclock=0<br>
> > > >** LAPW1 crashed!<br>
> > > >0.164u 0.306s 0:03.82 12.0% 0+0k 112+648io 1pf+0w<br>
> > > >error: command <br>
> > /homes/fc-up201202493/WIEN2k_19.1/lapw1para -up uplapw1.def <br>
> > failed<br>
> > > ><br>
> > > >> stop error<br>
> > > ><br>
> > > >Inspecting the error files I find that the error printed<br>
> > to uplapw1.error is:<br>
> > > ><br>
> > > >** Error in Parallel LAPW1<br>
> > > >** LAPW1 STOPPED at Mon Jul 22 14:49:39 WEST 2019<br>
> > > >** check ERROR FILES!<br>
> > > > 'INILPW' - can't open unit: 18 <br>
> > <br>
> > <br>
> > > <br>
> > > > 'INILPW' - filename: TiC.vspup <br>
> > <br>
> > <br>
> > > <br>
> > > > 'INILPW' - status: old form:<br>
> > formatted <br>
> > <br>
> > > <br>
> > > > 'LAPW1' - INILPW aborted unsuccessfully.<br>
> > > > 'INILPW' - can't open unit: 18 <br>
> > <br>
> > <br>
> > > <br>
> > > > 'INILPW' - filename: TiC.vspup <br>
> > <br>
> > <br>
> > > <br>
> > > > 'INILPW' - status: old form:<br>
> > formatted <br>
> > <br>
> > > <br>
> > > > 'LAPW1' - INILPW aborted unsuccessfully.<br>
> > > ><br>
> > > >As this error message on previous posts to the mailing<br>
> > lists is often pointed out as being due to running init_lapw for<br>
> > a non<br>
> > > spin-polarized case<br>
> > > >and then using runsp_lapw I should clarify that this<br>
> > also occurs when attempting to run a non spin-polarized case and<br>
> > instead<br>
> > > of TiC.vspup it<br>
> > > >changes to TiC.vsp in the error message.<br>
> > > >I should point out, for it may be related to this issue<br>
> > that serial runs have the problem that after I perform my first<br>
> > > simulation on a folder if I<br>
> > > >first start with a spin-polarized case and then do<br>
> > another init_lapw for non spin-polarized and attempt to do<br>
> > run_lapw I get<br>
> > > the errors as in before<br>
> > > >of "can't open unit: 18" (this also occurs if I first<br>
> > run a non spin-polarized simulation and then attempt to do a<br>
> > > spin-polarized one on the same<br>
> > > >folder). The workaround I found for this was making a<br>
> > new folder, but since the error message is also related to<br>
> > > TiC.vsp/vspup I thought I would<br>
> > > >point it out still.<br>
> > > >Lastly, I should mention that I deleted the line<br>
> > "15,'$file.tmp$updn', 'scratch','unformatted',0" from<br>
> > x_lapw as I<br>
> > > previously had an error in<br>
> > > >lapw2 reported elsewhere on the mailing list, that<br>
> > Professor Blaha indicated was solved by deleting the<br>
> > aforementioned line<br>
> > > (and indeed it was).<br>
> > > >Whether or not this could possibly be related to the<br>
> > issues I'm having now, I have no idea, so I felt it right to<br>
> > point out.<br>
> > > >Thanks in advance for any assistance that might be<br>
> > provided.<br>
> > > ><br>
> > > >Best Regards,<br>
> > > >Ricardo Moreira<br>
> > > ><br>
> > > >_______________________________________________<br>
> > > Wien mailing list<br>
> > > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> > > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> > > SEARCH the MAILING-LIST at: <br>
> > <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> > ><br>
> > ><br>
> > >_______________________________________________<br>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> > SEARCH the MAILING-LIST at: <br>
> > <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> ><br>
> ><br>
> >_______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
><br>
><br>
>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>