[Wien] Some interesting observation with "runsp_lapw -so -orb" on Mac OSX

[Peter Blaha]

I do not have a Mac, so cannot test it. But:

does the $SCRATCH directory exist ?

what gives:   ls -alsrp $SCRATCH

do you see the vectorup/dn file generated by lapw1 ?

cat uplapw1.def
cat lapwso.def

Are the definitions correct ? Do you see the correct path in these def files
for the vector files ? Or is a "/" missing ???

Maybe the Mac-filesystem does not allow for a path of arbitrary lenght (similar as
upper/lower case problems ....) ?

Eventually, set the SCRATCH variable to /Volumes/Macintosh_HD2/scratch/wien2k_scratch/
(with a "/" at the end). The wien2k-scripts should append this automatically, but maybe
the sed command behaves differently on the Mac ?

Am 17.12.2012 06:02, schrieb Zhu, Jianxin:
> Dear Peter and Wien2k users,
>
> I think it is much more fruitful to get help from you.
>
> I have always been observing interesting issues with "runsp_lapw –so –orb" (or "runsp_c_lapw –so –orb") on my Mac OSX machine.
>
> If I define the scratch as something like ---
>
> [] jxzhu%  echo $SCRATCH
> /Volumes/Macintosh_HD2/scratch/wien2k_scratch
>
> By running wien2k with the above mentioned mode, I get the error
>
>
> [] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1
>   LAPW0 END
>   ORB   END
>   ORB   END
>   LAPW1 END
>   LAPW1 END
> LAPWSO END
> forrtl: severe (59): list-directed I/O syntax error, unit 30, file /Users/jxzhu/nfcc/nfcc.energysoup
> Image              PC                Routine            Line        Source
> lapw2c             00000001001274AC  Unknown               Unknown  Unknown
> lapw2c             0000000100125FD4  Unknown               Unknown  Unknown
> lapw2c             00000001000F852E  Unknown               Unknown  Unknown
> lapw2c             00000001000AF83A  Unknown               Unknown  Unknown
> lapw2c             00000001000AF009  Unknown               Unknown  Unknown
> lapw2c             00000001000DA81E  Unknown               Unknown  Unknown
> lapw2c             000000010003AF56  _fermi_tetra_             516  fermi_tmp_.F
> lapw2c             000000010003A476  _fermi_                   111  fermi_tmp_.F
> lapw2c             000000010006E463  _MAIN__                   278  lapw2_tmp_.F
> lapw2c             000000010000108C  Unknown               Unknown  Unknown
> lapw2c             0000000100001024  Unknown               Unknown  Unknown
>
>  >   stop error
>
>
> The problem is that the "x lapwso –up –orb" does not generate eigenvalues properly.
>
> However, if I specify the scratch as something below (or with the absolute path being not greater than 22 characters in length)
>
> [] jxzhu% echo $SCRATCH
> /Users/jxzhu/scratch
>
> By running wien2k with the above mentioned mode, no error appears
>
> [] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1
>   LAPW0 END
>   ORB   END
>   ORB   END
>   LAPW1 END
>   LAPW1 END
> LAPWSO END
>   LAPW2 END
>   LAPW2 END
> LAPWDM END
>   CORE  END
>   CORE  END
>   MIXER END
>
>  >   charge in SCF NOT CONVERGED
>
> If I look into the file nfcc.energysoup, I see the command "x lapwso –up –orb" does generate eigenvalues properly.
>
> This kind of issues only happen on Mac OSX machines (I am using 10.6.8, and the wien2k is compiled with Intel 11.1/089)  but not on linux machines.
> In addition, on the same Mac OSX machine, the running modes like "runsp_lapw –so" and "runsp_lapw –orb" simply work fine.
>
> I very much appreciate if you can help reproduce this on your Mac OSX machines and share your experience on how to fix it (if it is true).
>
> Sincerely yours,
>
> Jianxin
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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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
-----------------------------------------