[gmx-users] XTC.error

He, Yang yang.he at mavs.uta.edu
Sun Apr 26 20:25:10 CEST 2009

Hi all users,

When I run the mdrun command, it always shows that XTC.error. Then I check the md.log file and find that:

There are 220 atoms in your xtc output selection
   Energies (kJ/mol)
           Bond       G96Angle    Proper Dih.        LJ (SR)   Coulomb (SR)
    3.91620e+05    9.58742e+03    1.93313e+04   -1.12241e+01    0.00000e+00
      Potential    Kinetic En.   Total Energy    Temperature Pressure (bar)
    4.20528e+05            nan            nan            nan    0.00000e+00

Program mdrun, VERSION 3.3.1
Source code file: stat.c, line: 257

Fatal error:
XTC error

The total energy is shown"nan" I also checked my gro file but there are no lapped atoms. And when I run the command "grompp", there is no any warnings.

Can anybody tell me what is the problem about this error?

Thank you very much.


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