[gmx-users] job restart error

Justin Lemkul jalemkul at vt.edu
Tue Sep 4 23:06:06 CEST 2012

On 9/4/12 5:03 PM, Albert wrote:
> On 09/04/2012 10:59 PM, Justin Lemkul wrote:
>> If your files have been modified in some way, you can't use -append.
>> -Justin
> HI Justin:
>    thanks for kind reply.
>    Do you have any sugguestion for continue the jobs? shall I extract the .gro
> file at the last moment and make a new .tpr file to continue. Will the results
> the same as -append does?

You don't need to do anything other than remove -append from your command.  The 
checkpoint file will ensure an exact continuation and you will get a new set of 
files that can be concatenated later if desired.

There is no need to extract a .gro (which has limited precision) to try to 
create a new .tpr file.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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