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-boun...@gromacs.org [mailto:gmx-users- > boun...@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-boun...@gromacs.org [mailto:gmx-users- > >> boun...@gromacs.org] Im Auftrag von Nilesh Dhumal > >> Gesendet: Samstag, 23. Februar 2013 16:17 > >> An: gmx-users@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 > >> > >> -- > >> gmx-users mailing list gmx-users@gromacs.org > >> http://lists.gromacs.org/mailman/listinfo/gmx-users > >> * Please search the archive at > >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > >> * Please don't post (un)subscribe requests to the list. Use the www > > interface or > >> send it to gmx-users-requ...@gromacs.org. > >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > -- > > gmx-users mailing list gmx-users@gromacs.org > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > * Please don't post (un)subscribe requests to the list. Use the www > > interface or send it to gmx-users-requ...@gromacs.org. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the www interface or > send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists