Dechang Li wrote: >> start by testing the trajectory with gmxcheck > I did what you said. Following is the message: > > Reading frame 3000 time 9254.000 Warning at frame 3077. Velocities for > atom 11896 are large (52568.4) > Warning at frame 3077. Velocities for atom 11896 are large (7.68295e+31) > Warning at frame 3077. Velocities for atom 11896 are large (2.75578e+23) > Warning at frame 3077. Velocities for atom 11901 are large (9410) > > WARNING: Incomplete header: nr 3078 time 9408 > > > Item #frames Timestep (ps) > Step 3078 2 > Time 3078 2 > Lambda 3078 2 > Coords 3078 2 > Velocities 3078 2 > Forces 0 > Box 3078 2 > > Did it mean my simulation was failed? But I have checked the energy file > "ener.edr", too. The energy file > seems fine. How did it happen? Can I use the date after time 9254ps?
Use gmxcheck on it too... What we're seeing above is that no frames were written after 3078. Either your simulation crashed, or your disk became full. Check your stdout, stderr and .log files for information you've (apparently) missed about this. See http://wiki.gromacs.org/index.php/Doing_Restarts for info about achieving a restart here. Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
