Could it be that either your case.inhf file is not correct or that you do not have enough bands on all k-points (emax in case.in1) or NUME is too small in param.inc of SRC_lapw1 or ... ?
I guess you need to debug it by putting a print statement in read_weight.f and check/printout what it tries to read in and where it fails. Am 19.03.2015 um 03:37 schrieb Fons Paul:
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? lapw0:localhost:12 1:localhost:24 1:sagittarius-ib:24 1:draco-ib:24 1:libra-ib:24 granularity:1 extrafine:1 mats...@gemini.a04.aist.go.jp <mailto:mats...@gemini.a04.aist.go.jp>:/usr/local/share/wien2k/Fons/aCGT>ls -l *weighhf -rw-rw-r-- 1 matstud matstud 117020 Mar 12 15:01 aCGT.weighhf mats...@gemini.a04.aist.go.jp <mailto:mats...@gemini.a04.aist.go.jp>:/usr/local/share/wien2k/Fons/aCGT>run_lapw -hf -p -in1new 2 2>&1 | tee runlog LAPW0 END LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END forrtl: severe (67): input statement requires too much data, unit 26, file /usr/local/share/wien2k/Fons/aCGT/aCGT.weighhf Image PC Routine Line Source hfc_mpi 000000000066EC07 Unknown Unknown Unknown hfc_mpi 000000000068AB27 Unknown Unknown Unknown hfc_mpi 0000000000688866 Unknown Unknown Unknown hfc_mpi 00000000004CA1A8 read_weight_ 44 read_weight.f hfc_mpi 00000000004A7E0C MAIN__ 24 hf.f hfc_mpi 000000000040477E Unknown Unknown Unknown libc.so.6 000000343F61ED5D Unknown Unknown Unknown hfc_mpi 0000000000404689 Unknown Unknown Unknown forrtl: severe (67): input statement requires too much data, unit 26, file /usr/local/share/wien2k/Fons/aCGT/aCGT.weighhf The above message repeats 46 times _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
