More questions: Was the calculation really initialized with spin-polarization? If not, then only case.vsp is generated.
What is the message on the screen when "x lapw0 -p" is executed? On Monday 2019-07-22 20:45, Ricardo Moreira wrote:
Date: Mon, 22 Jul 2019 20:45:22 From: Ricardo Moreira <ricardopachecomore...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Parallel run problems with version 19.1 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. On Mon, 22 Jul 2019 at 19:01, <t...@theochem.tuwien.ac.at> wrote: Do you have the variable OMP_NUM_THREADS set in your .bashrc or .cshrc file? If yes and the value is greater than 1, then set it to 1 and execute agian "x lapw0 -p". On Monday 2019-07-22 18:39, Ricardo Moreira wrote: >Date: Mon, 22 Jul 2019 18:39:45 >From: Ricardo Moreira <ricardopachecomore...@gmail.com> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >Subject: Re: [Wien] Parallel run problems with version 19.1 > >That is indeed the case, neither case.vspup or case.vspdn were generated after running "x lapw0 -p". > >On Mon, 22 Jul 2019 at 17:09, <t...@theochem.tuwien.ac.at> wrote: > It seems that lapw0 does not generate case.vspup and > case.vspdn (and case.vsp for non-spin-polarized calculation). > Can you confirm that by executing "x lapw0 -p" on the command > line? > > On Monday 2019-07-22 17:45, Ricardo Moreira wrote: > > >Date: Mon, 22 Jul 2019 17:45:51 > >From: Ricardo Moreira <ricardopachecomore...@gmail.com> > >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> > >To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> > >Subject: Re: [Wien] Parallel run problems with version 19.1 > > > >The command "ls *vsp*" returns only the files "TiC.vspdn_st" and > >"TiC.vsp_st", so it would appear that the file is not created at all when > >using the -p switch to runsp_lapw. > > > >On Mon, 22 Jul 2019 at 16:29, <t...@theochem.tuwien.ac.at> wrote: > > Is the file TiC.vspup emtpy? > > > > On Monday 2019-07-22 17:24, Ricardo Moreira wrote: > > > > >Date: Mon, 22 Jul 2019 17:24:42 > > >From: Ricardo Moreira <ricardopachecomore...@gmail.com> > > >Reply-To: A Mailing list for WIEN2k users > > <wien@zeus.theochem.tuwien.ac.at> > > >To: A Mailing list for WIEN2k users > > <wien@zeus.theochem.tuwien.ac.at> > > >Subject: Re: [Wien] Parallel run problems with version 19.1 > > > > > >Hi and thanks for the reply, > > >Regarding serial calculations, yes in both non spin-polarized > > and spin-polarized everything runs properly in the cases you > > described. As > > >for parallel, it fails in both cases, with the error I > > indicated in my previous email. > > > > > >Best Regards, > > >Ricardo Moreira > > > > > >On Mon, 22 Jul 2019 at 16:09, <t...@theochem.tuwien.ac.at> > > wrote: > > > Hi, > > > > > > What you should never do is to mix spin-polarized and > > > non-spin-polarized is the same directory. > > > > > > Since Your explanations about > > spin-polarized/non-spin-polarized are a > > > bit confusing, the question is: > > > > > > Does the calculation run properly (in parallel and > > serial) if everything > > > (init_lapw and run_lapw) in a directory is done from the > > beginning in > > > non-spin-polarized? Same question with spin-polarized. > > > > > > F. Tran > > > > > > On Monday 2019-07-22 16:37, Ricardo Moreira wrote: > > > > > > >Date: Mon, 22 Jul 2019 16:37:30 > > > >From: Ricardo Moreira <ricardopachecomore...@gmail.com> > > > >Reply-To: A Mailing list for WIEN2k users > > <wien@zeus.theochem.tuwien.ac.at> > > > >To: wien@zeus.theochem.tuwien.ac.at > > > >Subject: [Wien] Parallel run problems with version 19.1 > > > > > > > >Dear Wien2k users, > > > >I am running Wien2k on a computer cluster, compiled with > > the GNU compilers version 7.2.3, OpenMPI with the operating > > system > > > Scientific Linux release > > > >7.4. Since changing from version 18.2 to 19.1 I've been > > unable to run Wien2k in parallel (neither mpi or simple > > k-parallel > > > seem to work), with > > > >calculations aborting with the following message: > > > > > > > > start (Mon Jul 22 14:49:31 WEST 2019) with > > lapw0 (40/99 to go) > > > > > > > > cycle 1 (Mon Jul 22 14:49:31 WEST 2019) > > (40/99 to go) > > > > > > > >> lapw0 -p (14:49:31) starting parallel lapw0 at > > Mon Jul 22 14:49:31 WEST 2019 > > > >-------- .machine0 : 8 processors > > > >0.058u 0.160s 0:03.50 6.0% 0+0k 48+344io 5pf+0w > > > >> lapw1 -up -p (14:49:35) starting parallel > > lapw1 at Mon Jul 22 14:49:35 WEST 2019 > > > >-> starting parallel LAPW1 jobs at Mon Jul 22 14:49:35 > > WEST 2019 > > > >running LAPW1 in parallel mode (using .machines) > > > >2 number_of_parallel_jobs > > > > ava01 ava01 ava01 ava01(8) ava21 ava21 ava21 > > ava21(8) Summary of lapw1para: > > > > ava01 k=8 user=0 wallclock=0 > > > > ava21 k=16 user=0 wallclock=0 > > > >** LAPW1 crashed! > > > >0.164u 0.306s 0:03.82 12.0% 0+0k 112+648io 1pf+0w > > > >error: command > > /homes/fc-up201202493/WIEN2k_19.1/lapw1para -up uplapw1.def > > failed > > > > > > > >> stop error > > > > > > > >Inspecting the error files I find that the error printed > > to uplapw1.error is: > > > > > > > >** Error in Parallel LAPW1 > > > >** LAPW1 STOPPED at Mon Jul 22 14:49:39 WEST 2019 > > > >** check ERROR FILES! > > > > 'INILPW' - can't open unit: 18 > > > > > > > > > > > 'INILPW' - filename: TiC.vspup > > > > > > > > > > > 'INILPW' - status: old form: > > formatted > > > > > > > > > 'LAPW1' - INILPW aborted unsuccessfully. > > > > 'INILPW' - can't open unit: 18 > > > > > > > > > > > 'INILPW' - filename: TiC.vspup > > > > > > > > > > > 'INILPW' - status: old form: > > formatted > > > > > > > > > 'LAPW1' - INILPW aborted unsuccessfully. > > > > > > > >As this error message on previous posts to the mailing > > lists is often pointed out as being due to running init_lapw for > > a non > > > spin-polarized case > > > >and then using runsp_lapw I should clarify that this > > also occurs when attempting to run a non spin-polarized case and > > instead > > > of TiC.vspup it > > > >changes to TiC.vsp in the error message. > > > >I should point out, for it may be related to this issue > > that serial runs have the problem that after I perform my first > > > simulation on a folder if I > > > >first start with a spin-polarized case and then do > > another init_lapw for non spin-polarized and attempt to do > > run_lapw I get > > > the errors as in before > > > >of "can't open unit: 18" (this also occurs if I first > > run a non spin-polarized simulation and then attempt to do a > > > spin-polarized one on the same > > > >folder). The workaround I found for this was making a > > new folder, but since the error message is also related to > > > TiC.vsp/vspup I thought I would > > > >point it out still. > > > >Lastly, I should mention that I deleted the line > > "15,'$file.tmp$updn', 'scratch','unformatted',0" from > > x_lapw as I > > > previously had an error in > > > >lapw2 reported elsewhere on the mailing list, that > > Professor Blaha indicated was solved by deleting the > > aforementioned line > > > (and indeed it was). > > > >Whether or not this could possibly be related to the > > issues I'm having now, I have no idea, so I felt it right to > > point out. > > > >Thanks in advance for any assistance that might be > > provided. > > > > > > > >Best Regards, > > > >Ricardo Moreira > > > > > > > >_______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > >_______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > >_______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > >_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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