[gmx-users] mdrun extension and concatenation

Mark Abraham Mark.Abraham at anu.edu.au
Tue Feb 28 06:05:55 CET 2012

On 28/02/2012 3:50 PM, priya thiyagarajan wrote:
> hello sir,
> while performing simulation for 30ns, because of queue time limit my 
> run terminated at 11.6ns.. then i extended my simulation using mdrun 
> as you suggest..
> while doing so i got error as
> Fatal error:
> Failed to lock: md20.log. Function not implemented.
> For more information and tips for troubleshooting, please check the 
> website at http://www.gromacs.org/Documentation/Errors
> when i searched in mailing list i got one solution to this as
> as a workaround you could run with -noappend and later
> concatenate the output files. Then you should have no
> problems with locking.
> now when i tried using -noappend my simulation is working,.
> is it correct??

Maybe. We can't know.

> Also because my simulation is terminated because of queue limit i didnt get my gro file..
> did i get my gro file at the end of simulation without any error?

I don't understand what you are asking. See 
http://www.gromacs.org/Documentation/How-tos/Extending_Simulation for 
general discussion of this topic.

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