Hi,
In Gromacs 3.3 and earlier that depended on whether you were writing
velocities & coordinates to the full precision trajectory - we can
only restart from a frame where we have that.
Starting with Gromacs 4, runs are automatically checkpointed every 15
minutes (by default). Then you can not only restart, but even append
to the output trajectories.
Cheers,
Erik
On Oct 10, 2008, at 7:46 AM, vivek sharma wrote:
Hi There,
I am running a long MDS for one protein molecule in water, To avoid
error I am running the simulation in parts like 20 nsec each.
Each time I am creating a new tpr, trr and edr using the tpbconv and
mdrun.
Last time when I fired a job for 60-80 nsec then the job crashed
because of some power supply problem. Now I want to continue the job
from where it crashed ..
while using ..... tpbconv with tpr, trr and edr file it gave me
message like
_---------------------------------------
trn version: GMX_trn_file (double precision)
Read frame 4: step 0 time 60000.000
Using frame of step 0 time 60000
Opened emprmd_np24.edr as double precision energy file
Reading frame 0 time 60000.000
READ 3 PRESSURE COUPLING MU'S FROM emprmd_np24.edr
40000000 steps (80000 ps) remaining from first run.
Writing statusfile with starting step 0 and length
40000000 steps...
time 0.000 and length
80000.000 ps
-------------------------------------------------------------
above message indicates that it is going to start the run from step
0, which seems waste for me....
Can I continue the job from where it crashed, or is it better to run
the 60-80 nsec job again?
With Thanks,
Vivek
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