On 17/02/10 02:52, Chandan Choudhury wrote:
Hello gmxusers !!!
I want to continue my simulation, from where the point where it stopped.
The gmxcheck on .trr and cpt files are as:
$gmxcheck -f state.cpt
Checking file state.cpt
# Atoms 186864
Last frame -1 time 9362.500
Item #frames Timestep (ps)
Step 1
Time 1
Lambda 1
Coords 1
Velocities 1
Forces 0
Box 1
$gmxcheck -f 5-10.trr
Checking file 5-10.trr
trn version: GMX_trn_file (single precision)
Reading frame 0 time 5169.500
# Atoms 186864
Reading frame 8000 time 9169.500
Item #frames Timestep (ps)
Step 8395 0.5
Time 8395 0.5
Lambda 8395 0.5
Coords 8395 0.5
Velocities 8395 0.5
Forces 0
Box 8395 0.5
There is a mismatch of time in both the outputs.
The date of modification of both the files as shown are:
Feb 15 19:55 state.cpt
$date -r 5-10.trr
Mon Feb 15 19:59:56 IST 2010
The cpt file shows time greater than the trr file. But the time of
modification of cpt file is less than trr file.
If the simulation stopped catastrophically, then the timestamp could
easily differ, especially if the .cpt is opened, written to and closed
periodically, and the .trr is open continuously.
Cannot understand the,
how to restart the mdrun. And the size of the trr file is 36GB. Can I
use the append flag in mdrun for gmx 4.0.5.
Search the webpage for suggestions.
Mark
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