<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Either:</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">1) You are running on a remote node and the shared file has not been exported (nfs) mounted</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">2) Your implimentation of mpirun is not exporting the location of the fftw file, e.g. LIBRARY_PATH is not being exported.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">This is not a WIen2k problem, it is an OS problem. I suggest that you work through the documentation on how to run YOUR mpi, and use (at a terminal) "x lapw0 -p" until it works.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 23, 2019 at 2:24 PM Ricardo Moreira <<a href="mailto:ricardopachecomoreira@gmail.com">ricardopachecomoreira@gmail.com</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"><div dir="ltr"><div class="gmail_quote"><div>Yes, the calculation was initialized with spin-polarization, x lapw0 generates case.vspup and case.vspdn and runsp_lapw runs without issue until convergence is reached. Regarding the message that is shown, it is as follows:</div><div><br></div><div>starting parallel lapw0 at Tue Jul 23 14:06:25 WEST 2019<br>-------- .machine0 : 2 processors<br>[1] 18397<br>/homes/fc-up201202493/WIEN2k_19.1/lapw0_mpi: error while loading shared libraries: libfftw3_mpi.so.3: cannot open shared object file: No such file or directory<br>--------------------------------------------------------------------------<br>Primary job terminated normally, but 1 process returned<br>a non-zero exit code. Per user-direction, the job has been aborted.<br>--------------------------------------------------------------------------<br>/homes/fc-up201202493/WIEN2k_19.1/lapw0_mpi: error while loading shared libraries: libfftw3_mpi.so.3: cannot open shared object file: No such file or directory<br>[1] Exit 127 mpirun -np 2 -machinefile .machine0 /homes/fc-up201202493/WIEN2k_19.1/lapw0_mpi lapw0.def >> .time00<br>0.059u 0.133s 0:03.36 5.3% 0+0k 1312+240io 6pf+0w</div><div><br></div><div>I looiked at the lib folder for fftw and the file is definitely there so I'm not sure what the cause for this would be.</div><div><br><div>As for Professor Blaha's questions, I shall attempt to answer in order:</div><div>1) Yes it does work</div><div>2)The .machines file is:</div><div>#<br>1:ava18:1<br>1:ava18:1<br>lapw0:ava18:2<br>granularity:1<br>extrafine:1<br></div><div>3) ls -als *output00* returns that there is no such file or directory but there is a file called TiC.output0 so I'll assume this is the file of interest here. The output os ls -als TiC.output0 is "68 -rw-r--r-- 1 fc-up201202493 cfp 65791 Jul 22 19:59 TiC.output0."</div><div>4) The end of TiC.output0 has the following:</div><div><br></div><div> =====>>> CPU-TIME SUMMARY<br> TOTAL CPU/WALL-TIME USED : 2.8 100. PERCENT 2.8 100. PERCENT<br> TIME MULTIPOLMOMENTS: 0.0 1. PERCENT 0.0 1. PERCENT<br> TIME COULOMB POT INT: 0.0 0. PERCENT 0.0 0. PERCENT<br> TIME COULOMB POT RMT: 0.0 0. PERCENT 0.0 0. PERCENT<br> TIME COULOMB POT SPH: 0.0 1. PERCENT 0.0 1. PERCENT<br> TIME XCPOT SPHERES : 1.8 64. PERCENT 1.8 63. PERCENT<br> TIME XCPOT INTERST : 0.8 29. PERCENT 0.8 29. PERCENT<br> TIME TOTAL ENERGY : 0.1 2. PERCENT 0.1 2. PERCENT<br> TIME REAN0, REAN3 : 0.1 0. PERCENT 0.1 0. PERCENT<br> TIME REANALYSE : 0.0 2. PERCENT 0.1 2. PERCENT<br></div><div><br></div><div>(the spacings are a bit off compared to what shows up on the actual file).</div><div><br></div><div>Lastly regarding fftw-mpi. I had to update the GNU compilers I was previously using for version 18.2 as they were deemed to be too old a version by ./siteconfig_lapw. As such I compiled a new version of OpenMPI with the newer version of the compilers. I wasn't sure if I had done the same for fftw so I went and recompiled fftw and then recompiled Wien2k version 19.1 afterwards but the error persists so this does not seem to be the cause of the it.</div></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 22 Jul 2019 at 19:54, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@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">Please:<br>
1) does x lapw0 work ???<br>
2) list your .machines file. In particular: for TiC use only 2 cores <br>
(because of 2 atoms)<br>
3) ls -als *output00*<br>
4) what is at the end of *.output0000 ??? Please check for any errors.<br>
<br>
Is your fftw-mpi compiled with the same compiler as wien2k ??<br>
<br>
<br>
Am 22.07.2019 um 20:45 schrieb Ricardo Moreira:<br>
> I had it at 4 as per the default value suggested during configuration <br>
> but I changed it to 1 now. In spite of that, "x lapw0 -p" still did not <br>
> generate case.vspup or case.vspdn.<br>
> <br>
> On Mon, 22 Jul 2019 at 19:01, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>>> wrote:<br>
> <br>
> 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>
> <mailto:<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>
> <mailto:<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>
> <mailto:<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<br>
> 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><br>
> <mailto:<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>
> <mailto:<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>
> <mailto:<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>
> <mailto:<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<br>
> "TiC.vspdn_st" and<br>
> > >"TiC.vsp_st", so it would appear that the file is not<br>
> 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><br>
> <mailto:<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<br>
> <<a href="mailto:ricardopachecomoreira@gmail.com" target="_blank">ricardopachecomoreira@gmail.com</a><br>
> <mailto:<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>
> <mailto:<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>
> <mailto:<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<br>
> version 19.1<br>
> > > ><br>
> > > >Hi and thanks for the reply,<br>
> > > >Regarding serial calculations, yes in both non<br>
> spin-polarized<br>
> > > and spin-polarized everything runs properly in the<br>
> 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>
</blockquote></div>
</blockquote></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>