<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however, I ran it from the web interface the first time. I just restarted the calculation using bash and have confirmed the ibz and fbz files exist.<div class="">The reason that I am interested in hybrid mode is that I actually have 96 processors available with infiniband interconnects. Is a 96 atom system too expensive to run with PBE0 even with 96 cores? How much time should I expect such a calculation to take?</div><div class=""><br class=""></div><div class="">Paul Fons </div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div class=""><div><blockquote type="cite" class=""><div class="">On Mar 3, 2015, at 4:56 PM, <a href="mailto:tran@theochem.tuwien.ac.at" class="">tran@theochem.tuwien.ac.at</a> wrote:</div><br class="Apple-interchange-newline"><div class="">Hi,<br class=""><br class="">init_hf_lapw executes run_kgenhf_lapw which creates the files<br class="">case.klist_ibz, case.klist_fbz, case.kgen_ibz and case.kgen_fbz.<br class="">So, I don't understand why they are not present in your directory.<br class="">Are you sure that init_hf_lapw ran without problems?<br class=""><br class="">Beside this, I really think that you should forget about running hybrid<br class="">functionals for 96 atoms, in particular with this small number of<br class="">processors (unless you are willing to wait until retirement).<br class="">Depending on the system/properties that you are considering,<br class="">the use of a GGA functional maybe give results which are fairly reliable.<br class=""><br class="">F. Tran<br class=""><br class="">On Tue, 3 Mar 2015, Paul Fons wrote:<br class=""><br class=""><blockquote type="cite" class="">Hi All,<br class=""> I am trying to calculate the density of states of a small cluster of 96 atoms. I am using the hybrid mpi/k-point mode. The<br class="">calculation ran to completion without problems for PBE. My .machines file is listed below. As the cluster is amorphous and<br class="">roughly cubic in shape, I used a 2x2x2 MP mesh. I then attempted to use the PBE0 hybrid functional. After using the<br class="">init_hf_lapw script, I started the SCF loop. The calculation ran for several hours and then stopped. I have attached the STDOUT<br class="">output below. I am using intel ifort (15) as well as the intel mpi environment. I do have a scratch directory set up on this<br class="">same node.<br class=""> These calculations were run on a single 24 core machine. I have five of these machines connected by Infiband and would like to<br class="">scale up the calculation to use several nodes if I can find and solve the hybrid problem as I am aware of the cost of the PBE0<br class="">calculations.<br class="">Any advice?<br class="">Best wishes,<br class="">Paul Fons<br class="">.machines<br class="">lapw0:localhost:24<br class="">1:localhost:2<br class="">1:localhost:2<br class="">1:localhost:2<br class="">1:localhost:2<br class="">1:localhost:2<br class="">1:localhost:2<br class="">1:localhost:2<br class="">1:localhost:2<br class="">1:localhost:2<br class="">1:localhost:2<br class="">1:localhost:2<br class="">1:localhost:2<br class="">granularity:1<br class="">extrafine:1<br class="">STDOUT<br class=""> LAPW0 END<br class=""> LAPW0 END<br class="">cp: cannot stat `aCGT.kgen_fbz': No such file or directory<br class="">cp: cannot stat `aCGT.klist_fbz': No such file or directory<br class=""> LAPW1 END<br class="">mv: cannot stat `aCGT.vector': No such file or directory<br class="">cp: cannot stat `aCGT.kgen_ibz': No such file or directory<br class="">cp: cannot stat `aCGT.klist_ibz': No such file or directory<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class=""> LAPW1 END<br class="">cp: cannot stat `aCGT.kgen_fbz': No such file or directory<br class="">cp: cannot stat `aCGT.klist_fbz': No such file or directory<br class="">mv: cannot stat `aCGT.vectorhf_old': No such file or directory<br class="">forrtl: severe (24): end-of-file during read, unit 1001, file /usr/local/share/wien2k/Fons/aCGT/031<br class="">Image PC Routine Line Source <br class="">lapw2c 0000000000648027 Unknown Unknown Unknown<br class="">lapw2c 0000000000669FF3 Unknown Unknown Unknown<br class="">lapw2c 0000000000482FEE outp_ 180 outp.f<br class="">lapw2c 00000000004701EC l2main_ 2125 l2main_tmp_.F<br class="">lapw2c 000000000047CEA5 MAIN__ 607 lapw2_tmp_.F<br class="">lapw2c 000000000040407E Unknown Unknown Unknown<br class="">libc.so.6 000000343F61ED5D Unknown Unknown Unknown<br class="">lapw2c 0000000000403F89 Unknown Unknown Unknown<br class="">> stop error<br class=""></blockquote>_______________________________________________<br class="">Wien mailing list<br class=""><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="">Wien@zeus.theochem.tuwien.ac.at</a><br class="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br class="">SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br class=""></div></blockquote></div><br class=""><div class="">
<div class=""><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px;">Dr. Paul Fons<div style="margin: 0px;" class="">Senior Research Scientist</div><div style="margin: 0px;" class="">Functional Nano-phase-change Research Team</div><div style="margin: 0px;" class="">Nanoelectronics Research Institute</div>National Institute for Advanced Industrial Science & TechnologyMETI<div style="margin: 0px;" class=""><br class=""></div>AIST Central 4, Higashi 1-1-1Tsukuba, Ibaraki JAPAN 305-8568<div style="margin: 0px; min-height: 14px;" class=""><br class=""></div>tel. +81-298-61-5636fax. +81-298-61-2939<div style="margin: 0px; min-height: 14px;" class=""><br class=""></div>email: <font face="Helvetica" color="#1919ff" style="color: rgb(25, 25, 255);" class=""><u style="-webkit-text-decorations-in-effect: underline;" class=""><a href="mailto:paul-fons@aist.go.jp" class="">paul-fons@aist.go.jp</a></u></font><div style="margin: 0px; min-height: 14px;" class=""><br class=""></div><div style="margin: 0px;" class=""><font class="Apple-style-span" face="Hiragino Kaku Gothic Pro">The following lines are in a Japanese font</font></div><div style="margin: 0px;" class=""><font class="Apple-style-span" face="Hiragino Kaku Gothic Pro"><br class="khtml-block-placeholder"></font></div><div style="margin: 0px;" class=""><font class="Apple-style-span" face="Hiragino Kaku Gothic Pro">〒305-8562 茨城県つくば市つくば中央東 1-1-1</font></div><div style="margin: 0px;" class=""><font class="Apple-style-span" face="Hiragino Kaku Gothic Pro">産業技術総合研究所</font></div><div style="margin: 0px;" class=""><font class="Apple-style-span" face="'Hiragino Kaku Gothic Pro'">ナノエレクトロニクス研究部門</font></div><div style="margin: 0px;" class=""><font class="Apple-style-span" face="'Hiragino Kaku Gothic Pro'">相変化新規機能デバイス研究チーム</font></div><span class="Apple-style-span" style="font-family: 'Hiragino Kaku Gothic Pro';">上級主任研究員</span><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""></div><div style="margin: 0px;" class=""><span class="Apple-style-span" style="font-family: 'Hiragino Kaku Gothic Pro';">ポール・フォンス</span></div><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="font-size: 12px;"><div style="margin: 0px;" class=""><br class="khtml-block-placeholder"></div></span></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline"></div>
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