[gmx-users] g_current

[Nilesh Dhumal]

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