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
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