On 10/04/2011 5:40 PM, mohsen ramezanpour wrote:
Dear All
I used the following commands accoring to Extending Simulation in gromacs/Documentation/how-tos/Extending Simulation
to extend my simulation.
I entered:

tpbconv  -s  npt-1.tpr    -extend  100  -o npt-1-extend.tpr

nohup mpirun -np 4 mdrun -s  npt-1-extend.tpr  -cpi  npt-1.cpt

Ii run this command on a node with 4 cpu.
the result was these files:
confout.gro , state.cpt ,md.log , traj.trr ,state_prev.cpt ,ener.edr , #confout.gro.1# ,#confout.gro.2# ,#confout.gro.3# ,# ener.edr.1# ,#ener.edr.2# ,#md.log.1 #,#traj.trr.1# ,#traj.trr.2# ,

I extended 4 files on 4 distinct nodes!

That's not the behaviour you were looking for. You've run the same .tpr four times, once on each CPU. This is because mdrun was not compiled with MPI. See the installation instructions.

it is excellent,because the number of outputs was different, for example one node produced 3 md.log and 4 confout.gro !

The main question is:
which one of the resulted outputs are the main result? on wich do I must analyse?

They should all be equivalent, but not necessarily binary identical.

Mark
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