<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=""><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">I am still following up on my attempts at running a hybrid calculation. After seeing the ratio of PBE to PBE0 with MgO was only a factor of six, I have attempted again with four Ifiniband-connected nodes, each with 24 cores to carry out a PBE calculation. There are a total of four k-points (each on a different machine) and I have assigned 24 cores to each k-point using MPI parallelism. As the MPI parallelism I understand is over atoms, the number of atoms is a integral number of the number of MPI processes. I have changed all of the nodes to have "SCRATCH=./“ Again, the calculation stopped when hf attempted to read in the aCGT.weighhf file. This file is 117,020 bytes long and it appears from the error message that there is not enough data in the file to satisfy the read statement at line 44 in read_weight. Does anyone have any suggestions as to what I might try next?</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><br class=""></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><div style="margin: 0px;" class="">lapw0:localhost:12</div><div style="margin: 0px;" class="">1:localhost:24</div><div style="margin: 0px;" class="">1:sagittarius-ib:24</div><div style="margin: 0px;" class="">1:draco-ib:24</div><div style="margin: 0px;" class="">1:libra-ib:24</div><div style="margin: 0px;" class="">granularity:1</div><div style="margin: 0px;" class="">extrafine:1</div><div style="margin: 0px;" class=""><a href="mailto:matstud@gemini.a04.aist.go.jp" class="">matstud@gemini.a04.aist.go.jp</a>:/usr/local/share/wien2k/Fons/aCGT>ls -l *weighhf</div><div style="margin: 0px;" class="">-rw-rw-r-- 1 matstud matstud 117020 Mar 12 15:01 aCGT.weighhf</div></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><br class=""></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><br class=""></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><br class=""></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><a href="mailto:matstud@gemini.a04.aist.go.jp" class="">matstud@gemini.a04.aist.go.jp</a>:/usr/local/share/wien2k/Fons/aCGT>run_lapw -hf -p -in1new 2 2>&1 | tee runlog</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW0 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW0 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">LAPW2 - FERMI; weighs written</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> LAPW2 END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> SUMPARA END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> CORE END</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">forrtl: severe (67): input statement requires too much data, unit 26, file /usr/local/share/wien2k/Fons/aCGT/aCGT.weighhf</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Image PC Routine Line Source </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">hfc_mpi 000000000066EC07 Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">hfc_mpi 000000000068AB27 Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">hfc_mpi 0000000000688866 Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">hfc_mpi 00000000004CA1A8 read_weight_ 44 read_weight.f</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">hfc_mpi 00000000004A7E0C MAIN__ 24 hf.f</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">hfc_mpi 000000000040477E Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">libc.so.6 000000343F61ED5D Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">hfc_mpi 0000000000404689 Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">forrtl: severe (67): input statement requires too much data, unit 26, file /usr/local/share/wien2k/Fons/aCGT/aCGT.weighhf</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""><br class=""></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> The above message repeats 46 times </div><div class=""><br class=""></div></body></html>