[gmx-users] cCntinue running in Gromacs 4.0

[xuji]

Hi all gromacs users

In Gromacs-4.0 manual it's said that we only need the check point file to continue the simulation.
I have a simulation with 16 threads at two nodes. I used the following command to run the simulation:

mpiexec -machinefile ./mf -np 12 mdrun -v -cpo dppc_md_1.cpt -cpt 60 -s dppc_md.tpr -o dppc_md.trr -x dppc_md.xtc -c dppc_md.gro -g dppc_md.log -e dppc_md.edr >& dppc_md.job &

but when I continue the simulation with 

mpiexec -machinefile ./mf -np 12 mdrun -v -cpi dppc_md_1.cpt -cpo dppc_md_2.cpt -cpt 60 -append -s dppc_md.tpr -o dppc_md.trr -x dppc_md.xtc -c dppc_md.gro -g dppc_md.log -e dppc_md.edr >& dppc_md.job &

The mdrun program stopped with "No previous checkpoint file present, assuming this is a new run."

I checked the files in the simulation directory, there is also a file called "dppc_md_1_prev.cpt".
So I try the file called "dppc_md_1_prev.cpt" with 

mpiexec -machinefile ./mf -np 12 mdrun -v -cpi dppc_md_1_prev.cpt -cpo dppc_md_2.cpt -cpt 60 -append -s dppc_md.tpr -o dppc_md.trr -x dppc_md.xtc -c dppc_md.gro -g dppc_md.log -e dppc_md.edr >& dppc_md.job &

I also got "No previous checkpoint file present, assuming this is a new run."	
So can someone tell me what's wrong with my method and how can I continue a simulation in Gromacs-4.0?

Appreciate any help in advance!

 				

　　　　　　　　xuji
　　　　　　　　xuji at home.ipe.ac.cn
　　　　　　　　　　2009-02-07