<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Hi All,<div class=""><br class=""></div><div class=""> <span class="Apple-tab-span" style="white-space:pre"> </span>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 calculation ran to completion without problems for PBE. My .machines file is listed below. As the cluster is amorphous and roughly cubic in shape, I used a 2x2x2 MP mesh. I then attempted to use the PBE0 hybrid functional. After using the init_hf_lapw script, I started the SCF loop. The calculation ran for several hours and then stopped. I have attached the STDOUT 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 same node.</div><div class=""><br class=""></div><div class=""> These calculations were run on a single 24 core machine. I have five of these machines connected by Infiband and would like to 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 calculations.</div><div class=""><br class=""></div><div class="">Any advice?</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Best wishes,</div><div class=""><span class="Apple-tab-span" style="white-space:pre"> </span>Paul Fons</div><div class=""><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">.machines</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw0:localhost:24</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1:localhost:2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">granularity:1</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">extrafine:1</div><div class=""><br class=""></div><div class=""><div apple-content-edited="true" class=""><div class=""><br class="Apple-interchange-newline"></div>
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STDOUT</div></div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW0 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW0 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">cp: cannot stat `aCGT.kgen_fbz': No such file or directory</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">cp: cannot stat `aCGT.klist_fbz': No such file or directory</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">mv: cannot stat `aCGT.vector': No such file or directory</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">cp: cannot stat `aCGT.kgen_ibz': No such file or directory</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">cp: cannot stat `aCGT.klist_ibz': No such file or directory</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">cp: cannot stat `aCGT.kgen_fbz': No such file or directory</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">cp: cannot stat `aCGT.klist_fbz': No such file or directory</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">mv: cannot stat `aCGT.vectorhf_old': No such file or directory</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">forrtl: severe (24): end-of-file during read, unit 1001, file /usr/local/share/wien2k/Fons/aCGT/031</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">Image PC Routine Line Source </div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 0000000000648027 Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 0000000000669FF3 Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 0000000000482FEE outp_ 180 outp.f</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 00000000004701EC l2main_ 2125 l2main_tmp_.F</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 000000000047CEA5 MAIN__ 607 lapw2_tmp_.F</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 000000000040407E Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">libc.so.6 000000343F61ED5D Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 0000000000403F89 Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 10px; font-family: Monaco; min-height: 14px;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">> stop error</div></div></body></html>