[Wien] strange time using -it switch

[Peter Blaha]

I do not see a statement in your dayfile, that the vectors are copied to
vector.old (just after lapw0 in the second iteration)

Did you update all *_lapw scripts, do you have vec2old_lapw ??

Yongsheng Zhang schrieb:
> Dear all,
> 
> Currently, I use the latest Wien2k_08.1 version to compute a large
> system on a computer with 4 CPUs. So I am trying the iterative
> diagonalization (-it). The first iteration is full diagonalization, then
> it is no problem that  the lapw1 in the my first iteration is about 4
> hours. But in the second iteration, although it turns to -it, it doesn't
> improve anything, and the lapw1 time is still about 4 hours. The
> userguide says "-it" will save computer time factor of 2-5. Why it does
> not have any improvement in my case?

>     cycle 2     (Wed Jan 16 03:32:45 CET 2008)  (98/98 to go)
> 
>>   lapw0 -p    (03:32:45) starting parallel lapw0 at Wed Jan 16
> 03:32:46 CET 20
> 08
> --------
> running lapw0 in single mode
> 354.445u 35.066s 6:30.70 99.6%  0+2705k 8+3733io 3pf+0w
>>   lapw1 -it -p        (03:39:16) starting parallel lapw1 at Wed Jan 16
> 03:39:1
> 6 CET 2008
> ->  starting parallel LAPW1 jobs at Wed Jan 16 03:39:17 CET 2008
> running LAPW1 in parallel mode (using .machines)
> 4 number_of_parallel_jobs
>      th12(2) 16151.818u 12.485s 4:30:06.36 99.7%        0+13877k
> 93+22080io 0pf+
> 0w
>      th12(2) 16104.782u 11.022s 4:29:27.35 99.6%        0+13966k
> 33+19174io 0pf+
> 0w
>      th12(2) 16141.763u 12.255s 4:29:55.10 99.7%        0+13881k
> 33+19207io 0pf+
> 0w
>      th12(2) 16105.988u 11.590s 4:29:10.42 99.7%        0+13925k
> 36+19169io 0pf+
> 0w
>    Summary of lapw1para:
>    th12  k=8     user=64504.4    wallclock=1077
> 28.091u 80.072s 4:30:21.92 0.6% 1+3k 292+4897io 246pf+0w
> 
> Thanks
> Zhang
> 

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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