TURBOMOLE Modules > Jobex: Structure Optimization and Molecular Dynamics

x2t works incorrectly

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Michael_Patzschke:
Hello,

I am stumped. I have recently installed TM 7.8.1 on a new linux machine and set up the necessary parameters in my .bashrc file. Define works correctly, also ridft seems to work. But what does not work is the simple script x2t. This makes me somewhat hesitant to trust results from this machine. Here is the problem. The .xyz file:

12
Benzene
  H      1.2194     -0.1652      2.1600
  C      0.6825     -0.0924      1.2087
  C     -0.7075     -0.0352      1.1973
  H     -1.2644     -0.0630      2.1393
  C     -1.3898      0.0572     -0.0114
  H     -2.4836      0.1021     -0.0204
  C     -0.6824      0.0925     -1.2088
  H     -1.2194      0.1652     -2.1599
  C      0.7075      0.0352     -1.1973
  H      1.2641      0.0628     -2.1395
  C      1.3899     -0.0572      0.0114
  H      2.4836     -0.1022      0.0205

gets converted to:

$ x2t benz.xyz
$coord
    1,88972612462577     -0,00000000000000      3,77945224925154       h
    0,00000000000000     -0,00000000000000      1,88972612462577       c
   -0,00000000000000     -0,00000000000000      1,88972612462577       c
   -1,88972612462577     -0,00000000000000      3,77945224925154       h
   -1,88972612462577      0,00000000000000     -0,00000000000000       c
   -3,77945224925154      0,00000000000000     -0,00000000000000       h
   -0,00000000000000      0,00000000000000     -1,88972612462577       c
   -1,88972612462577      0,00000000000000     -3,77945224925154       h
    0,00000000000000      0,00000000000000     -1,88972612462577       c
    1,88972612462577      0,00000000000000     -3,77945224925154       h
    1,88972612462577     -0,00000000000000      0,00000000000000       c
    3,77945224925154     -0,00000000000000      0,00000000000000       h
$end

This is clearly wrong. I have no idea what is happening here. The linux distro I use is kubuntu.

I would be grateful for any kind of advice.

Kind regards,
Michael

Michael_Patzschke:
My apologies for bothering you with this. I had a mismatch in my locale settings.

The problem is solved.

Kind regards,
Michael

uwe:
Hi,

the x2t script contains the lines:


--- Quote ---# take care of decimal points
LANG="C"
LC_ALL="C"
LC_CTYPE="C"
--- End quote ---

so I would assume that this overrides all language and locale settings and avoids exactly the problem you had. Is that on your new Linux distribution not sufficient any more? Did you need to set anything in addition??

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