[Wien] Parallel run problems with version 19.1

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Mon Jul 22 20:50:19 CEST 2019


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 <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
>
>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, <tran at 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 <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
>      >
>      >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, <tran at 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 <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
>      >      >
>      >      >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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