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