[Wien] Errori in mini

[Michael Sluydts]

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 
> <mailto: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
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140404/f1609ee6/attachment.htm>