[Wien] WIEN2k 08 lapw2 error

[Peter Blaha]

The error happens when you try to open the "help"-files, i.e. unit 31.

a) Is this a "regular lapw2 run", without "-help_files" switch in x lapw2

b) Check your   lapw2.def file: It must not contain any line with unit 31.
    If it does NOT contain unit 31, the program MUST NOT try to open unit 31.

c) It looks as if you are still trying to open unit 31 with a fname which is a
    directory name instead of a filename.

In l2main.F you may find the following lines:

      if(helpfiles) then
        close(31)
        call open_helpfile(fnamehelp,jatom &
                           ,fnamehelp2)
        open(31,file=fnamehelp2,status='unknown',form='formatted')
      endif

Put some  statement just before the open line:

     print*, 'helpfiles',helpfiles, fnamehelp,fnamehelp2

Actually, it should NOT print anything, because it should not try to open
the file.



John Appleton schrieb:
> Dear Users,
> I'm having a hard time figuring out why WIEN2k 08
> runs fine in parallel a shared architecture but
> lapw2 fails for parallel claculations on a cluster.
>  
> I get the following error for lapw2 per k-point
>  
> forrtl: Is a directory
> forrtl: severe (30): open failure, unit 31, file 
> /net/cluster/app/w2k08_test1/
> Image              PC                Routine            Line        Source
> lapw2              0000000000681C9B  Unknown               Unknown  Unknown
> lapw2              0000000000680062  Unknown               Unknown  Unknown
> lapw2              0000000000655140  Unknown               Unknown  Unknown
> lapw2              000000000062A027  Unknown               Unknown  Unknown
> lapw2              0000000000629C90  Unknown               Unknown  Unknown
> lapw2              000000000062E986  Unknown               Unknown  Unknown
> lapw2              0000000000439BCE  Unknown               Unknown  Unknown
> lapw2              0000000000449F28  Unknown               Unknown  Unknown
> lapw2              00000000004061AA  Unknown               Unknown  Unknown
> libc.so.6          00000039C631C4BB  Unknown               Unknown  Unknown
> lapw2              00000000004060EA  Unknown               Unknown  Unknown
> 
> WIEN2k 07 runs fine. I used the same compiler and library options
> for both 07 and 08. Can anyone help?
> Thank you
>       
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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