AW: AW: [gmx-users] g_current

[Florian Dommert]

Hi,

 Which version of gromacs are you using. I am applying this tool also to ILs
and it works fine for me in the release-4-5 branch. It is especially strange
that you have a rotational dipole moment of zero. However, currently I have
no idea where the segfault arises. Especially because you get an output. So
what version you are using?

Cheers,
Flo

> -----Ursprüngliche Nachricht-----
> Von: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> bounces at gromacs.org] Im Auftrag von Nilesh Dhumal
> Gesendet: Montag, 25. Februar 2013 00:05
> An: Discussion list for GROMACS users
> Betreff: Re: AW: [gmx-users] g_current
> 
> Hello,
> 
> My system is ionic liquids composed of 128 cation (EMIM) and 128 anion
(ethyl
> sulfate). I choose system (0) as index group.
> 
> Nilesh
> 
> > Hi,
> >
> >  Can you be a little bit more specific about your system, and what you
> > have chosen as index groups ?
> >
> > /Flo
> >
> > -------
> > Florian Dommert
> > Dipl. Phys.
> >
> > Institut für Computerphysik
> > Universität Stuttgart
> > Allmandring 3
> > D-70569 Stuttgart
> >
> > Tel.: 0711-68563613
> > Fax: 0711-68563658
> >
> >> -----Ursprüngliche Nachricht-----
> >> Von: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> >> bounces at gromacs.org] Im Auftrag von Nilesh Dhumal
> >> Gesendet: Samstag, 23. Februar 2013 16:17
> >> An: gmx-users at gromacs.org
> >> Betreff: [gmx-users] g_current
> >>
> >> Hello,
> >>
> >> I am calculating the correlation of the rotational and translational
> > dipole
> >> moment of the system using g_current.
> >>
> >> I used following command
> >>
> >> g_current -f md.trr -s md.tpr –mc
> >>
> >> It crashed with segmental fault.
> >> Last frame      15000 time 30000.002
> >> Prefactor fit E-H: 1 / 6.0*V*k_B*T: 2.45747e-11
> >>
> >>
> >> Average translational dipole moment M_J [enm] after 15001 frames
> >> (|M|^2):
> >> -0.000000 -0.000000 -0.000000 (0.000000)
> >>
> >>
> >> Average molecular dipole moment M_D [enm] after 15001 frames (|M|^2):
> >> -7.281919 17.954138 5.845435 (490.493744)
> >>
> >> ********************************************
> >>
> >> Absolute values:
> >>  epsilon=2723.718750
> >>  <M_D^2> , <M_J^2>, <(M_J*M_D)^2>:  (490.493744, 0.000000, -0.000003)
> >>
> >> ********************************************
> >>
> >>
> >> Fluctuations:
> >>  epsilon=450.336090
> >>
> >>
> >>  deltaM_D , deltaM_J, deltaM_JD:  (80.947235, 0.000000, 0.000000)
> >>
> >> ********************************************
> >>
> >> Static dielectric constant using integral and fluctuations:
> >> 450.336090
> >>
> >>  < M_JM_D > via integral:  -0.000
> >>
> >> ***************************************************
> >>
> >> Average volume V=42.031509 nm^3 at T=300.000000 K and corresponding
> >> refactor 1.0 / 3.0*V*k_B*T*EPSILON_0: 5.550975
> >>
> >> Start fit at 98.000008 ps (100.000000).
> >> End fit at 398.000031 ps (400.000000).
> >>
> >> Einstein-Helfand fit to the MSD of the translational dipole moment
> >> yields:
> >>
> >> sigma=0.0000
> >> translational fraction of M^2: 0.0000 Dielectric constant using EH:
> >> 2723.7188 Segmentation fault
> >>
> >>
> >> Can you whats the problem?
> >>
> >> Nilesh
> >>
> >> --
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> 
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