[Wien] Error in OPTIC

[Luis Ogando]

   More information that can be important : the error occurs for some
"magic" K-grid numbers, even if a try less points than in a previous
successful "optic" calculation for the same system.
   All the best,
                 Luis


2015-01-26 9:23 GMT-02:00 Luis Ogando <lcodacal at gmail.com>:

> Dear Wien2k community,
>
>    I am getting an error when using OPTIC in parallel that was previously
> reported in the mailing list ( http://www.mail-archive.com/wien%40zeus.
> theochem.tuwien.ac.at/msg06175.html ).
>    It looks like it should be solved in the latest version of Wien2k (
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
> ac.at/msg06176.html ) but I am running the Wien2k 14.2 version.
> ==========================================================
>    My case.inop is (some redundant choices for checking purposes):
>
> 99999    1       number of k-points, first k-point
> -7.0 5.0 702  Emin, Emax for matrix elements, NBvalMAX
> 9             number of choices (columns in *outmat): 2: hex or tetrag.
> case
> 1             Re xx
> 2             Re yy
> 3             Re zz
> 4             Re xy
> 5             Re xz
> 6             Re yz
> 7             Im xy
> 8             Im xz
> 9             Im yz
> OFF           ON/OFF   writes MME to unit 4
> ==========================================================
>    The error message is (just once in a 12 processors k-point parallel
> job):
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line
> Source
> opticc             00000000004DEC19  Unknown               Unknown
> Unknown
> opticc             00000000004DD4EE  Unknown               Unknown
> Unknown
> opticc             0000000000490C42  Unknown               Unknown
> Unknown
> opticc             000000000044F138  Unknown               Unknown
> Unknown
> opticc             000000000045327B  Unknown               Unknown
> Unknown
> libpthread.so.0    00002AAAAAF55810  Unknown               Unknown
> Unknown
> opticc             00000000004228BA  planew_                   164  planew
> _tmp.f
> opticc             00000000004324F2  mom_mat_                  588  sph
> -UP_tmp.f
> opticc             000000000041CA26  MAIN__                    453  opmain
> .f
> opticc             0000000000403606  Unknown               Unknown
> Unknown
> libc.so.6          00002AAAAB385C36  Unknown               Unknown
> Unknown
> opticc             00000000004034F9  Unknown               Unknown
> Unknown
> ==========================================================
>
>    Many thanks,
>                Luis
>
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