<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>You are right. My computer has 4 cores, but I am not about the setting about parallel calculation.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span>Could you give me about that?</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span>Thank you!</span></div><div></div><div> </div><div>----<br>Best wishes!<br><br></div><div>LI Yu<br>Wuhan Univ. of Sci. & Tech.<br> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <div dir="ltr"> <font
size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">发件人：</span></b> Stefaan Cottenier <Stefaan.Cottenier@UGent.be><br> <b><span style="font-weight: bold;">收件人：</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">发送日期：</span></b> 2013年1月23日, 星期三, 4:05 下午<br> <b><span style="font-weight: bold;">主题:</span></b> Re: [Wien] Problem in the Interfacial energy calculation<br> </font> </div> <br><br>Your dayfile shows that you did the calculation on just one core. If you <br>want to speed up, read the sections in the usersguide about (k-point) <br>parallelization.<br><br>Stefaan<br><br><br>On 23/01/2013 0:01, Yu LI wrote:<br>> Hi, Everybody,<br>><br>> When I did the calculation of the interfical energy, I cannot tolerate<br>> the time-consuming process of the SCF.<br>> It took 14 hours to finish just one
iteration, and there was over 90<br>> iterations. My god!<br>><br>> I want to know, if there are some keys in the setting to do the<br>> calculation of the interfacial energy? My setting is normal<br>> and almost accept all the recommendations which wien2k giving in every<br>> step. And the k-mesh is settted as 9*9*3, the model<br>> of the interface is 2 layers, just like AA|BB, without vacuum layer.<br>> The part of dayfile is as follows.<br>><br>> Thank you!<br>><br>> --<br>> Best wishes!<br>><br>> LI Yu<br>> Wuhan University of Sci. & Tech.<br>> _________________________<br>> BTW:<br>> 1) I am running WIEN2k_11.1 (Release 5/4/2011) on a machine of type Dell<br>> OptiPlex 990 with operating system Ubuntu, fortran compiler ifort and<br>> math libraries Intel MKL.<br>> 2) Part of Dayfile:<br>> ******<br>> start
(2013骞?01鏈?18鏃?鏄熸湡浜?00:27:18 CST) with lapw0 (40/99 to go)<br>><br>> cycle 1 (2013骞?01鏈?18鏃?鏄熸湡浜?00:27:18 CST) (40/99 to go)<br>><br>> > lapw0 (00:27:18) 72.2u 0.8s 1:13.27 99.6% 0+0k 0+66936io 0pf+0w<br>> > lapw1 -c (00:28:31) 45496.0u 117.8s 12:43:02.35 99.6% 0+0k<br>> 248+21723056io 2pf+0w<br>> > lapw2 -c (13:11:34) 1205.4u 135.2s 52:24.00 42.6% 0+0k<br>> 540041720+98032io 360pf+0w<br>> > lcore(14:03:59) 0.2u 0.0s 0:00.34 91.1% 0+0k 1648+2528io 8pf+0w<br>> > mixer(14:04:00) 1.6u 0.7s 0:03.25 73.2% 0+0k 43616+102432io 32pf+0w<br>> :ENERGY convergence: 0 0.001 0<br>> :CHARGE convergence: 0 0.0000 0<br>> ec cc and fc_conv 0 1 1<br>><br>> cycle 2 (2013骞?01鏈?18鏃?鏄熸湡浜?14:04:04 CST) (39/98 to go)<br>><br>> > lapw0
(14:04:04) 74.0u 0.8s 1:15.34 99.3% 0+0k 3128+66960io 15pf+0w<br>> > lapw1 -c (14:05:20) 46560.1u 120.5s 13:00:51.22 99.6% 0+0k<br>> 4512+21706696io 20pf+0w<br>> > lapw2 -c (03:06:11) WARNING: EF not accurate, new<br>> emin,emax,NE-min,NE-max -0.111909667935781<br>> -0.111909660688887 139.499985070752 139.500000328804<br>> 1203.7u 132.1s 50:20.90 44.2% 0+0k 539624728+98024io 303pf+0w<br>> > lcore(03:56:33) 0.2u 0.0s 0:00.35 77.1% 0+0k 1696+2528io 8pf+0w<br>> > mixer(03:56:34) 1.6u 0.7s 0:04.22 55.2% 0+0k 77672+102432io 41pf+0w<br>> :ENERGY convergence: 0 0.001 0<br>> :CHARGE convergence: 0 0.0000 0<br>> ec cc and fc_conv 0 1 1<br>> ******<br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a
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