[Wien] mixer crash
Karel Vyborny
vybornyk at fzu.cz
Thu Dec 8 09:56:31 CET 2022
Unfortunately, this does not help. After I remove the ACTION argument, the
crash happens the same as before. The full error statement is
Image PC Routine Line Source
mixer 0000000000486793 Unknown Unknown Unknown
mixer 00000000004B61FC Unknown Unknown Unknown
mixer 000000000045F446 qmix9_ 410 qmix9.f
mixer 000000000041AD1E MAIN__ 1545 mixer.F
mixer 0000000000404ADE Unknown Unknown Unknown
libc-2.31.so 000014F9FB965D0A __libc_start_main Unknown Unknown
mixer 00000000004049EA Unknown Unknown Unknown
and at line 410, qmix9.f reads the file case.broyd2001 which to my amateur
eyes looks just fine:
-rw-r--r-- 1 vybornyk users 401696 Dec 8 09:33 FeRh.broyd1
-rw-r--r-- 1 vybornyk users 208 Dec 8 09:33 FeRh.broyd2
-rw-r--r-- 1 vybornyk users 401456 Dec 8 09:33 FeRh.broyd2001
I mean that comparing this calculation to something else simple, aluminium
(again, spin polarised to keep things the same in both cases) I can see
no obvious difference:
-rw-r--r-- 1 vybornyk users 125760 Dec 8 09:40 Al.broyd1
-rw-r--r-- 1 vybornyk users 656 Dec 8 09:40 Al.broyd2
-rw-r--r-- 1 vybornyk users 125520 Dec 8 09:40 Al.broyd2001
This latter calculation finishes without any troubles.
Best regards,
Karel
On Wed, 7 Dec 2022, Peter Blaha wrote:
> You did not tell us the full error statement, because I would hope that
> it also gives the subroutine and a line number, where the crash happens.
>
> Anyway, please try the following:
>
> SRC_mixer/qmix9.f
>
> ! Note to LDM: restore the errors here, on rare occaisions this
> can crash
> open(33,file=fname2,status='old',form='unformatted',ACTION='READ',err=6003)
>
> In this open statement, remove the "ACTION='READ' argument.
>
> We have some problems in opening non-exisitng unformatted files in
> READ-only mode with some ifort versions.
>
>
>
> Am 06.12.2022 um 16:12 schrieb Karel Vyborny:
>> Right, my apologies.
>>
>> Just 1000 k-points, RKMAX=7, GMAX=12, and PBE functional. This was a
>> very basic setup and I got puzzled that what used to work before
>> suddenly runs into troubles (with newer version). The kind of error
>>
>> forrtl: severe (39): error during read, unit 33, file ..../FeRh.broyd2001
>>
>> did not seem to me like having much to do with input parameters. Did
>> you mean Check-mixing?
>>
>> :DIS : CHARGE DISTANCE ( 1.3576701 for atom 2 spin 1)
>> 2.8250267
>> :PLANE: PW TOTAL 7.3740 DISTAN 4.45E+00 % 6.03E+01
>> :CHARG: CLM/ATOM 212.0724 DISTAN 7.62E-01 % 3.59E-01
>> :MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.01018
>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -24232.61180558
>>
>> Is there anything else I can look for? Thanks,
>>
>> Karel
>>
>>
>>
>>
>> On Tue, 6 Dec 2022, Laurence Marks wrote:
>>
>>> You have not provided enough information for me or anyone else to
>>> even start
>>> to guess. Please follow the "Nettiquette" with much more
>>> information. For
>>> instance RKMAX, K-pts, functional, gmax, oversampling, output of
>>> check_lapw...
>>>
>>> ---
>>> Professor Laurence Marks
>>> Department of Materials Science and Engineering
>>> Northwestern University
>>> www.numis.northwestern.edu
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody
>>> else has thought" Albert Szent-Györgyi
>>>
>>> On Tue, Dec 6, 2022, 20:12 Karel Vyborny <vybornyk at fzu.cz> wrote:
>>> Dear Wien2k users,
>>> the following problem occurs only for version 21.1 while the SCF
>>> cycle
>>> converges in 16 steps using version 14.2; I'm trying to converge
>>> the total
>>> energy of FeRh in antiferromagnetic phase (so as to compare it
>>> to the
>>> ferromagnetic one later) and I'm using the attached .struct and
>>> .inst
>>> files. The first cycle runs without any trouble, and at the end
>>> of the
>>> second one, mixer complains "error during read, unit 33" which
>>> is the
>>> .broyd2001 file. The file mixer.error says... well, "Error in
>>> MIXER". The
>>> same happens if I take the converged density from version 14 and
>>> try to
>>> continue converging (say with stricter criteria) in the new
>>> version.
>>> I know that between versions 14 and 21 (or today), mixer was
>>> substantially improved but was not able to figure out what was
>>> going
>>> wrong now. Other systems run just fine on my installation and
>>> any advice
>>> would be appreciated!
>>>
>>> Best regards,
>>>
>>> KV
>>>
>>>
>>> --- x ---
>>> dr. Karel Vyborny
>>> Fyzikalni ustav AV CR, v.v.i.
>>> Cukrovarnicka 10
>>> Praha 6, CZ-16253
>>> tel: +420220318459
>>>
>>> _______________________________________________
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>>>
>>>
>>
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> --
> -----------------------------------------------------------------------
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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