[Wien] EOF error during init_so_lapw

[Long Zhang]

Update,
I have run everything fresh all over again and this time there's no error
anymore.
It's probably because yesterday the computing center was down for
maintenance between my running init_so_lapw and run_lapw -so.
Otherwise I can't think of any difference.
I'll keep this in mind.
(btw, this is a gfortran+openblas install, and I did not specify
OMP_NUM_THREADS)

Thanks,
Long

On Thu, Apr 17, 2025 at 1:53 PM Long Zhang <lzhang7 at ameslab.gov> wrote:

> Dear Prof Blaha and WIEN2k users,
>
> Following my previous question and the correction,
> I answered no for a spin polarized case in the init_so_lapw step, and the
> previous error is gone.
> Then, in the next step I executed "run_lapw -cc 0.0001 -ec 0.0001 -so", so
> overall I have done
> init_lapw -prec 2
> run_lapw -cc 0.0001 -ec 0.0001
> init_so_lapw
> run_lapw -cc 0.0001 -ec 0.0001 -so
> Then it throws a segmentation error shown below.
> What could be the cause? Should I do everything all over again?
>
> zhang714 at perlmutter:login37:/pscratch/sd/z/zhang714/wien2k_jobs/TbNi2Ge2>
> run_lapw -cc 0.0001 -ec 0.0001 -so
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP LAPWSO END
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
>
> Backtrace for this error:
> #0  0x14b7c537f862 in ???
> #1  0x14b7c537e8f5 in ???
> #2  0x14b7c4f8ed6f in ???
> #3  0x472043 in ???
> #4  0x47053d in ???
> #5  0x45da4f in ???
> #6  0x402c3c in ???
> #7  0x14b7c4f791fc in ???
> #8  0x402cc9 in _start
>         at ../sysdeps/x86_64/start.S:120
> #9  0xffffffffffffffff in ???
> Segmentation fault
>
> >   stop error
>
> Best,
> Long
>
> On Wed, Apr 16, 2025 at 3:46 PM Long Zhang <lzhang7 at ameslab.gov> wrote:
>
>> Oh, I see, I got it.
>> Thank you Prof Marks and Prof Blaha for the quick response.
>>
>> Best,
>> Long
>>
>> On Wed, Apr 16, 2025 at 3:37 PM Laurence Marks <laurence.marks at gmail.com>
>> wrote:
>>
>>> run_lapw is for a non spin polarized case, but in init_so you answered
>>> that you have spin polarisation.
>>>
>>> ---
>>> Emeritus Professor Laurence Marks (Laurie)
>>> www.numis.northwestern.edu
>>> https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought" Albert Szent-Györgyi
>>>
>>> On Wed, Apr 16, 2025, 15:31 Long Zhang via Wien <
>>> wien at zeus.theochem.tuwien.ac.at> wrote:
>>>
>>>> Dear Prof Blaha and WIEN2k users,
>>>>
>>>> I got an EOF error while executing the "init_so_lapw" of the current
>>>> version of wien2k.
>>>> I am running a non-mpi install of the code.
>>>> It happened at the step when I answered yes for a spin polarized case.
>>>> The error message is copied at the end of the email. What should I do
>>>> to fix this?
>>>>
>>>> Before running "init_so_lapw", I did "init_lapw -prec 2" then “run_lapw
>>>> -cc 0.0001 -ec 0.0001”, and there were no errors.
>>>>
>>>> ------------ the error message ------------
>>>>
>>>> Do you have a spinpolarized case (and want to run symmetso) ? (y/N) y
>>>> At line 38 of file make_clm.f (unit = 56, file = 'TbNi2Ge2.clmup_so')
>>>> Fortran runtime error: Sequential READ or WRITE not allowed after EOF
>>>> marker, possibly use REWIND or BACKSPACE
>>>>
>>>> Error termination. Backtrace:
>>>> #0  0x15236648e2e2 in ???
>>>> #1  0x15236648ede9 in ???
>>>> #2  0x15236648f93f in ???
>>>> #3  0x1523666dbdfd in ???
>>>> #4  0x42377b in ???
>>>> #5  0x4050ef in ???
>>>> #6  0x4012ec in ???
>>>> #7  0x15236613724c in ???
>>>> #8  0x401329 in _start
>>>>         at ../sysdeps/x86_64/start.S:120
>>>> #9  0xffffffffffffffff in ???
>>>> 0.052u 0.049s 0:00.19 47.3%     0+0k 20+2816io 0pf+0w
>>>> error: command
>>>> /global/common/software/m1515/lzhang/wien2k_24.1/symmetso symmetso.def
>>>> failed
>>>> The number of non-equivalent atoms did not change
>>>>  A new structure for SO calculations has been created (_so).
>>>>  If you commit it will create new  TbNi2Ge2.struct, in1(c), in2c, inc,
>>>>  clmsum/up/dn, vspup/dn, vnsup/dn, tausum/up/dn and r2v/dn files.
>>>>  (Please SAVE any previous calculations)
>>>>
>>>> ------------ the error message ------------
>>>>
>>>> Thanks,
>>>> Long
>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>>>
>>>
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