[Wien] Gd5Si4 calculations freeze

[Maxim Rakitin]

Thanks for the reply. There is a detailed information in the end of the 
files.

01.11.2010 15:06, Peter Blaha пишет:
> case.output1_1  or similar (depending on spin,...)
>
> Am 01.11.2010 09:40, schrieb 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 пишет:
>>> 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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>>>
>>
>>
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