[Wien] Gd5Si4 calculations freeze

[Maxim Rakitin]

Dear Prof. Blaha,

Where can I find timings for parallel running programs? In my 
calculations I usually get such strings in case.dayfile:

        Summary of lapw1para:
        node-09-07    k=0     user=0  wallclock=0
    0.692u 1.028s 14:50.98 0.1%     0+0k 0+0io 0pf+0w

But this 'time' command output is for lapw1para script, not for actual 
lapw1c_mpi programs. The same situation is for lapw0/2.

Thank you.

Best regards,
    Maxim Rakitin
    Email: rms85 at physics.susu.ac.ru
    Web: http://www.susu.ac.ru


01.11.2010 11:48, Peter Blaha ?????:
> When the EF WARNING occurs during the scf cycle, but not at the end, 
> this is no problem.
>
> However, your lines:
> >> lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w
> >> lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w
>
> are suspicious. You get only 25% of the CPU. lapw1 should finish after 
> 14 min, but took almost one hour.
> Either 3 other jobs are running on this single cpu machine, or you run 
> out of memory (you have very large system times !) and the machine 
> pages. (Check with the   top  command during execution.
>
> If memory is all used, either reduce RKMAX or go to a different machine.
>
>> I have tried again to run a regular LDA calculations. Again as in the
>> LDA+U case, lapw2 takes very long time (calculating like 2 days
>> already), and there is an interesting error:
>>
>> dayfile
>> ***********************************************************************
>>
>> 0.461365296892454 211.999990982969 212.000016483888
>>> lapw2 (15:34:45) WARNING: EF not accurate, new emin,emax,NE-min,NE-max
>>> 0.461365291265349
>>> lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w
>>> lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w
>>
>> cycle 1 (Thu Oct 28 14:37:49 EDT 2010) (1/99 to go)
>>
>> start (Thu Oct 28 14:37:49 EDT 2010) with lapw0 (1/99 to go)
>>
>> ***********************************************************************
>> I have seen it before for this compound during earlier trials. In
>> general, somehow this compound Gd5Si4 takes maybe 10 times longer to go
>> through the initial lapw0, lapw1 cycles than other transition metal
>> containing compounds I was calculating with about 10 times finer k-mesh!
>> And sizes of the unit cells are roughly comparable.
>>
>> I have attached a scf2 file from this cycle.
>>
>> Gd5Si4_np_2nd.scf2
>> ***********************************************************************
>> :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
>> Bandranges (emin - emax) and occupancy:
>> :BAN00204: 204 0.457469 0.458922 2.00000000
>> :BAN00205: 205 0.458380 0.459246 2.00000000
>> :BAN00206: 206 0.458579 0.459997 2.00000000
>> :BAN00207: 207 0.459122 0.460319 2.00000000
>> :BAN00208: 208 0.459122 0.460319 2.00000000
>> :BAN00209: 209 0.459929 0.460891 2.00000000
>> :BAN00210: 210 0.459944 0.460891 2.00000000
>> :BAN00211: 211 0.460551 0.461480 1.89644048
>> :BAN00212: 212 0.460552 0.461646 1.73748489
>> :BAN00213: 213 0.460552 0.462067 0.30738641
>> :BAN00214: 214 0.461259 0.462270 0.05869553
>> :BAN00215: 215 0.461611 0.462536 0.00000000
>> :BAN00216: 216 0.461611 0.462545 0.00000000
>> :BAN00217: 217 0.461923 0.462744 0.00000000
>> :BAN00218: 218 0.461923 0.462895 0.00000000
>> :BAN00219: 219 0.462510 0.463225 0.00000000
>> Energy to separate low and high energystates: 0.02312
>>
>>
>> :NOE : NUMBER OF ELECTRONS = 424.000
>>
>> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46137
>> ***********************************************************************
>>
>> Looking forward to your advises and ideas,
>> Thank you,
>> Volodymyr
>>
>>
>>
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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