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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