[Wien] Errori in mini

[shamik chakrabarti]

Dear Michael,

Thank you for your reply. Yes we are going to try for maximizing
performance of our system.

Thanks once again,

With regards,
 On 4 Apr 2014 20:38, "Michael Sluydts" <Michael.Sluydts at ugent.be> wrote:

>  Hello,
>
> Due to lack of information on what you are simulating and with which
> settings I think you will find more useful to perform the tests yourself
> where you vary the amount of CPUs used, that way you can see the actual
> difference.
>
>
> Kind regards,
>
> Michael Sluydts
>
> shamik chakrabarti schreef op 4/04/2014 17:02:
>
> Dear Prof. Blaha Sir,
>
> To continue from your last suggestions we have noticed the timing of a
> single iteration. It is 10 minutes for 16 atoms/unit cell calculation.
> Sir, do you think that this speed is ok considering our system having 16
> cpus?.. Yes of course for we have to go for k-parallization.
>
> Looking forwards to your comments and suggestion.
>
> With regards,
>  On 3 Apr 2014 18:04, "shamik chakrabarti" <shamikphy at gmail.com> wrote:
>
>> Dear wien2k users,
>>
>>        We are working on a Li based silicate materials. We are trying to
>> do simultaneous optimization of lattice parameters and atomic coordinates.
>> For that we are using "Option 6" in volume optimize program while edited
>> optimized.job to perform simultaneous force minimization. The calculation
>> was run smoothly up to 2 structures i.e, case_abc_1.0 and case_abc_2.0.
>> Then due to power failure the calculation was remain stopped for several
>> hours.. We restarted the calculation by putting # to the two lines
>> corresponding to 1st and 2nd structure in optimize.job...such that the
>> calculation starts from the structure case_abc_3.0....However, while
>> running for 3rd structure the following display came in "show dayfile"
>> option.
>>
>>  ERROR status in case_abc___3.0
>> mini               00000000004035D9  Unknown               Unknown
>>  Unknown
>> libc.so.6          000000349521ECDD  Unknown               Unknown
>>  Unknown
>> mini               00000000004036E6  Unknown               Unknown
>>  Unknown
>> mini               0000000000412AA6  MAIN__                     25  mini.f
>> mini               000000000040C6AB  haupt_                    593
>>  haupt.f
>> mini               000000000041A39F  wrtscf_                    23
>>  wrtscf.f
>> mini               0000000000451F5A  Unknown               Unknown
>>  Unknown
>> mini               0000000000453C1E  Unknown               Unknown
>>  Unknown
>> Image              PC                Routine            Line
>>  Source
>> forrtl: severe (64): input conversion error, unit -5, file Internal
>> Formatted Read
>> 3.887u 0.013s 0:03.90 99.7% 0+0k 0+11912io 0pf+0w
>> DSTART ENDS
>> 3.879u 0.008s 0:03.88 99.7% 0+0k 0+11904io 0pf+0w
>> DSTART ENDS
>> 3.879u 0.011s 0:03.89 99.7% 0+0k 0+11904io 0pf+0w
>> DSTART ENDS
>> clmextrapol_lapw has generated a new case.clmdn
>> 0.196u 0.007s 0:00.20 95.0% 0+0k 0+8032io 0pf+0w
>> 3.888u 0.015s 0:03.90 99.7% 0+0k 0+13528io 0pf+0w
>> DSTART ENDS
>> running dstart in single mode
>> clmextrapol_lapw has generated a new case.clmup
>> 0.196u 0.010s 0:00.20 100.0% 0+0k 0+8032io 0pf+0w
>> 3.929u 0.020s 0:03.94 100.0% 0+0k 0+13528io 0pf+0w
>> DSTART ENDS
>> running dstart in single mode
>> clmextrapol_lapw has generated a new case.clmsum
>> 0.195u 0.004s 0:00.20 95.0% 0+0k 0+8032io 0pf+0w
>> 3.923u 0.017s 0:03.94 99.7% 0+0k 0+13528io 0pf+0w
>> DSTART ENDS
>> running dstart in single mode
>> 3.888u 0.003s 0:03.89 99.7% 0+0k 0+11904io 0pf+0w
>> DSTART ENDS
>> 3.895u 0.010s 0:03.91 99.7% 0+0k 0+11904io 0pf+0w
>> DSTART ENDS
>> 3.934u 0.010s 0:03.94 100.0% 0+0k 0+11912io 0pf+0w
>> DSTART ENDS
>>
>>
>> we are using wien2k 13.1
>>
>>  What could be the possible reasons for this error?.any response in this
>> regard will be fruitful for us. Thanks in advance.
>>
>>  with regards,
>> --
>> Shamik Chakrabarti
>> Senior Research Fellow
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>
>
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