Gromacs problem with option -tableb

[mhuel...@googlemail.com]

Hey!

I'm using Votca for the first time and I'm just trying out the csg-tutorials which already worked fine for water.

However, in the case of hexane, when I try to execute an inverse Boltzmann iteration and a tabulated CG potential
is used, I get a problem with the Gromacs mdrun -tableb option:

# ERROR:                                                                                                             #
# critical: 'gmx mdrun -s topol.tpr -c confout.gro -o traj.trr -x traj.xtc -tableb table_a1.xvg table_b1.xvg' failed

When I had a look into the log file, I got the following error message:

Error in user input:
Invalid command-line options
  In command-line option -tableb
    Too many values

Maybe I'm using the wrong Gromacs version (I'm using 5.1.1)?

Could anyone help me with this problem?

Thanks a lot!
Marco

[Christoph Junghans]

I think you go hit by a bug in gromacs-5.1.1, see:
<https://groups.google.com/d/msg/votca/fGgjXpJQqmI/npxPH-2aPQAJ>

>
> Could anyone help me with this problem?

Just upgrade gromacs to 5.1.3 or even to 2016.

Christoph
>
> Thanks a lot!
> Marco
>
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--
Christoph Junghans
Web: http://www.compphys.de

[mhuel...@googlemail.com]

Hey Christoph!

Thank you very much! With the newer Gromacs version, it worked.

Marco