[gmx-users] Some confusion related to extending a simulation

[bharat gupta]

Hi,

I extended a crashed simulation using the command :

mpirun -np 24 mdrun -v -s mdrun.tpr -cpi mdrun.cpt

I just stopped the restarted simulation after some time and found that
mdrun.log was not updated, because log file and results obtained from
gmxcheck are different.

Here's the last information about the simulation that I stopped:

vol 0.64  imb F  1% pme/F 0.88 step 1431100, will finish Sat Jun 21
03:51:12 2014

(It means 1431100*0.002 = 2.8 ns has finished)

Here's is the mdrun.log file details :

DD  step 219999  vol min/aver 0.575  load imb.: force 37.9%  pme mesh/force
0.960

           Step           Time         Lambda
         220000      440.00000        0.00000

When I checked the trajectory file using gmxcheck it shows only 400ps,
here's the details:
Reading frame     200 time  400.000


Item        #frames Timestep (ps)
Step           221    2
Time           221    2
Lambda         221    2
Coords         221    2
Velocities     221    2
Forces           0
Box            221    2

I am confused now what is going on ?? How can I get those 2.8 completed
trajectory ??


Thanks
-----------
BHARAT