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, <[email protected]> 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 <[email protected]> > >Reply-To: A Mailing list for WIEN2k users < > [email protected]> > >To: A Mailing list for WIEN2k users <[email protected]> > >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, <[email protected]> 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 <[email protected]> > > >Reply-To: A Mailing list for WIEN2k users < > [email protected]> > > >To: [email protected] > > >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 > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > > > > >_______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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