[gmx-users] about the restart of the mdrun

[Mark Abraham]

sheerychen wrote:
> Hello, I have a problem when I restrat of mdrun (Gromacs 4.0) using the 
> following command:
> mdrun -deffnm Asp -cpi -append.
> 
> The errors like this:
> 
> eading checkpoint file Asp_md.cpt generated: Wed Mar 11 19:16:24 2009
> 
>   Build time mismatch,
>     current program: Thu Mar  5 17:52:53 CET 2009
>     checkpoint file: Fri Jan 30 17:05:24 CET 2009
> 
>   #PP-nodes mismatch,
>     current program: 2
>     checkpoint file: 1
> 
> Gromacs binary or parallel settings not identical to previous run.
> Continuation still works, but is not guaranteed to be binary identical.
> 
> 
> -------------------------------------------------------
> Program mdrun, VERSION 4.0.3
> Source code file: checkpoint.c, line: 1238
> 
> Fatal error:
> Truncation of file Asp_md.trr failed.
> ---------------------------------------------------
> 
> Anybody has some suggestions?

Like "built time mismatch" is telling you, you are using a different 
version of GROMACS before and after, and the checkpointing mechanism 
doesn't like that. Clean up your house and things might work properly :-)

Mark