[Wien] Problems with case.weighf file

[Peter Blaha]

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
> matstud at gemini.a04.aist.go.jp <mailto:matstud at 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
>
>
>
> matstud at gemini.a04.aist.go.jp <mailto:matstud at 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
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------