[gmx-users] Extending simulation
shima_arasteh2001 at yahoo.com
Sun Oct 21 09:22:22 CEST 2012
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?
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