[gmx-users] tpbconv

[Dongsheng Zhang]

Hello, GMX users,

I was running a parallel MD simulation, the program stopped (no more
output data) in the middle without any error message in the log file.
When I use command "top" to check the process, the output message showed
the program was still running, but no more output data. Therefore I
killed the job, and tried to continue it by 
tpbconv -f -e -o continue

I didn't specify the extension time because I just want to finish the
rest of the simulation. The following message is what I got from
tpbconv:

READING COORDS, VELS AND BOX FROM TRAJECTORY full.trr...

trn version: GMX_trn_file (single precision)
Read frame      6: step 250000 time  500.000

Using frame of step 250000 time 500
-249000 steps (-249 ps) remaining from first run.
You've simulated long enough. Not writing tpr file

I am confused by the message. It shows that the simulation is not
finished (-249000 steps (-249 ps) remaining), but at the same time, it
says the simulation is long enough, and no tpr file is written.

What's going on here? How can I continue the simulation without a tpr
file? Any help will be highly appreciated.


All the best!


Dongsheng