[gmx-users] Extending simulation

[Shima Arasteh]

Hi again,

I have done mdrun for 5000000 steps (10 ns) and got the results. Then I tried to extend the simulation for another 5000000 steps ( I mean the next 10 ns = 10 to 20 ns ) using this command:
# tpbconv -s md.tpr -o md.tpr -extend 10000
# mpirun -np 32 mdrun_mpi -s md.tpr -o md.trr -c md.gro -e md.edr  -g md.log -cpi md.cpt -v

The simulation started from step 5000000. I got the results as I expected : whole 20ns simulation.

Then I tried to extend the simulation for another 10ns ( I mean 20ns to 30ns ). So used the last commands again, but the simulation starts from the step 500000. However, I expect it to start from the step 10000000! 

Isn't it possible to extend a simulation for the second, third,... time?


What's the problem? Would you please help me?

 
Sincerely,
Shima