[gmx-users] checkpointing in 4.0.7

Mark Abraham Mark.Abraham at anu.edu.au
Thu Mar 25 22:18:31 CET 2010

On 25/03/2010 10:01 PM, Dr. Leonid Yelash wrote:
> Hello everybody,
> does anyone have a similar problem writing checkpoints
> from Gromacs 4.0.7?
> I have two Gromacs versions, 4.0.5 and 4.0.7, compiled for
> bluegene. The 4.0.5 writes state.cpt during mdrun and at
> the end of simulation too. The 4.0.7 does it at the end of the
> run only, but not during the simulation. All input files
> (grompp.mdp, topol.top, conf) used to start mdrun are same.
> To set/change the -cpt option of mdrun didnt help.
> Will appreciate for any hint !

I'm not aware of any BlueGene-related issue here. It's possible 
something is causing the I/O buffering to work differently. You could 
test this by starting a sufficiently long 4.0.7 simulation and seeing 
what happens when you kill its job in LoadLeveler. Were the two 
compilations done the same way linking to the same libraries?

Also, do see if anything here 
pertains to your situation.


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