[Wien] Parallel run problems with version 19.1
Ricardo Moreira
ricardopachecomoreira at gmail.com
Mon Jul 22 17:45:51 CEST 2019
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, <tran at 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 <ricardopachecomoreira at gmail.com>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at 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, <tran at 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 <ricardopachecomoreira at gmail.com>
> > >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> > >To: wien at 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
> > >
> > >_______________________________________________
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> >
> >
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