<p>You need the mpi version. Please check the UG.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Nov 19, 2013 8:22 AM, "abdel Mar.." <<a href="mailto:abdel3a000@hotmail.fr">abdel3a000@hotmail.fr</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="ltr"><br>
<br>
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<div dir="ltr">Dear Wien2k Communoty,<br>
<br>
i 'm doing calculation for large nanowire structure ( ~ 350 atoms)<br>
cpu time calculation for lapw0 is 4 * less fast than lapw1?<br>
there is a mean to reduce it ?</div>
<div dir="ltr"> may be with appropriate .machines (how) </div>
<div dir="ltr"> because there is no parallelisation for lapw0?<br>
i use 2 k points and the .machines file <br>
<br>
1:compute-1<br>
1:compute-1<br>
1:compute-1<br>
1:compute-1<br>
1:compute-1<br>
1:compute-1<br>
1:compute-1<br>
1:compute-1<br>
granularity:1<br>
extrafine:1<br>
<br>
<br>
start (Tue Nov 5 09:33:46 CET 2013) with lapw0 (40/99 to go)<br>
cycle 1 (Tue Nov 5 09:33:46 CET 2013) (40/99 to go)<br>
> lapw0 (09:33:46) 76361.156u 871.920s<strong> 21:38:34.84 </strong>99.1% 0+0k 0+0io 151000pf+0w<br>
> lapw1 -c (07:12:21) 20041.500u 69.663s <strong>5:35:49</strong>.96 99.8% 0+0k 0+0io 163pf+0w<br>
> lapw2 -c (12:48:12) WARNING: EF not accurate, new emin,emax,NE-min,NE-max -0.440243565733419<br>
-0.440243559860867 935.999989735308 936.000005624997<br>
3777.368u 426.339s <strong>1:10:07.17 </strong>99.9% 0+0k 0+0io 10pf+0w<br>
> lcore (13:58:19) 10.514u 4.378s 0:15.62 95.2% 0+0k 0+0io 6pf+0w<br>
> mixer (13:59:18) 111.761u 108.394s 3:56.40 93.1% 0+0k 0+0io 14pf+0w<br>
:ENERGY convergence: 0 0.0001 1.9910072550000000<br>
:CHARGE convergence: 0 0.0000 2.4688953<br>
ec cc and fc_conv 0 1 1<br>
<br>
cycle 2 (Wed Nov 6 14:03:15 CET 2013) (39/98 to go)<br>
> lapw0 (14:03:15) 64170.045u 564.585s 18:08:09.24 99.1% 0+0k 0+0io 146601pf+0w<br>
> lapw1 -c (08:11:25) 20268.697u 65.214s 5:39:54.68 99.7% 0+0k 0+0io 163pf+0w<br>
> lapw2 -c (13:51:20) 3780.375u 406.236s 1:09:51.34 99.8% 0+0k 0+0io 11pf+0w<br>
> lcore (15:01:11) 10.297u 4.136s 0:16.32 88.3% 0+0k 0+0io 6pf+0w<br>
> mixer (15:02:22) 112.917u 106.817s 3:57.76 92.4% 0+0k 0+0io 12pf+0w<br>
:ENERGY convergence: 0 0.0001 .8686897250000000<br>
:CHARGE convergence: 0 0.0000 2.2008227<br>
ec cc and fc_conv 0 1 1<br>
<br>
Regards<br>
</div>
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</div>
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</blockquote></div>