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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></div> </div></body>
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