Hi all:
First I should say sorry for all the people who have read this thread for the
same following content as the thread
with wrong title I wrote yestoday "cCntinue running in Gromacs 4.0" .
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
x...@home.ipe.ac.cn
2009-02-08
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