[gmx-users] job restart error
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.
> 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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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