[gmx-users] Extending Simulation

mohsen ramezanpour ramezanpour.mohsen at gmail.com
Sun Apr 10 09:40:30 CEST 2011


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!
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?

thanks in advance for your ideas
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