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Dear Prof. Blaha,<br>
<br>
Where can I find timings for parallel running programs? In my
calculations I usually get such strings in case.dayfile:<br>
<blockquote><tt> Summary of lapw1para:<br>
node-09-07 k=0 user=0 wallclock=0<br>
0.692u 1.028s 14:50.98 0.1% 0+0k 0+0io 0pf+0w<br>
</tt></blockquote>
But this 'time' command output is for lapw1para script, not for
actual lapw1c_mpi programs. The same situation is for lapw0/2.<br>
<br>
Thank you.<br>
<pre class="moz-signature" cols="72">Best regards,
Maxim Rakitin
Email: <a class="moz-txt-link-abbreviated" href="mailto:rms85@physics.susu.ac.ru">rms85@physics.susu.ac.ru</a>
Web: <a class="moz-txt-link-freetext" href="http://www.susu.ac.ru">http://www.susu.ac.ru</a></pre>
<br>
01.11.2010 11:48, Peter Blaha пишет:
<blockquote cite="mid:4CCE62D9.1060204@theochem.tuwien.ac.at"
type="cite">When the EF WARNING occurs during the scf cycle, but
not at the end, this is no problem.
<br>
<br>
However, your lines:
<br>
>> lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k
0+0io 0pf+0w
<br>
>> lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io
0pf+0w
<br>
<br>
are suspicious. You get only 25% of the CPU. lapw1 should finish
after 14 min, but took almost one hour.
<br>
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.
<br>
<br>
If memory is all used, either reduce RKMAX or go to a different
machine.
<br>
<br>
<blockquote type="cite">I have tried again to run a regular LDA
calculations. Again as in the
<br>
LDA+U case, lapw2 takes very long time (calculating like 2 days
<br>
already), and there is an interesting error:
<br>
<br>
dayfile
<br>
***********************************************************************
<br>
<br>
0.461365296892454 211.999990982969 212.000016483888
<br>
<blockquote type="cite">lapw2 (15:34:45) WARNING: EF not
accurate, new emin,emax,NE-min,NE-max
<br>
0.461365291265349
<br>
lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io
0pf+0w
<br>
lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io
0pf+0w
<br>
</blockquote>
<br>
cycle 1 (Thu Oct 28 14:37:49 EDT 2010) (1/99 to go)
<br>
<br>
start (Thu Oct 28 14:37:49 EDT 2010) with lapw0 (1/99 to go)
<br>
<br>
***********************************************************************
<br>
I have seen it before for this compound during earlier trials.
In
<br>
general, somehow this compound Gd5Si4 takes maybe 10 times
longer to go
<br>
through the initial lapw0, lapw1 cycles than other transition
metal
<br>
containing compounds I was calculating with about 10 times finer
k-mesh!
<br>
And sizes of the unit cells are roughly comparable.
<br>
<br>
I have attached a scf2 file from this cycle.
<br>
<br>
Gd5Si4_np_2nd.scf2
<br>
***********************************************************************
<br>
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
<br>
Bandranges (emin - emax) and occupancy:
<br>
:BAN00204: 204 0.457469 0.458922 2.00000000
<br>
:BAN00205: 205 0.458380 0.459246 2.00000000
<br>
:BAN00206: 206 0.458579 0.459997 2.00000000
<br>
:BAN00207: 207 0.459122 0.460319 2.00000000
<br>
:BAN00208: 208 0.459122 0.460319 2.00000000
<br>
:BAN00209: 209 0.459929 0.460891 2.00000000
<br>
:BAN00210: 210 0.459944 0.460891 2.00000000
<br>
:BAN00211: 211 0.460551 0.461480 1.89644048
<br>
:BAN00212: 212 0.460552 0.461646 1.73748489
<br>
:BAN00213: 213 0.460552 0.462067 0.30738641
<br>
:BAN00214: 214 0.461259 0.462270 0.05869553
<br>
:BAN00215: 215 0.461611 0.462536 0.00000000
<br>
:BAN00216: 216 0.461611 0.462545 0.00000000
<br>
:BAN00217: 217 0.461923 0.462744 0.00000000
<br>
:BAN00218: 218 0.461923 0.462895 0.00000000
<br>
:BAN00219: 219 0.462510 0.463225 0.00000000
<br>
Energy to separate low and high energystates: 0.02312
<br>
<br>
<br>
:NOE : NUMBER OF ELECTRONS = 424.000
<br>
<br>
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.46137
<br>
***********************************************************************
<br>
<br>
Looking forward to your advises and ideas,
<br>
Thank you,
<br>
Volodymyr
<br>
<br>
<br>
<br>
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<br>
</blockquote>
<br>
</blockquote>
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