On Tue, Oct 10, 2017, Leena Aggarwal wrote:
> I am getting '********************' in the restart file. So, while
> resubmitting the simulation it is showing the error : "getting new box info
> from bottom of inpcrd
> INFO : old style inpcrd file read".
>
> "************" error in restart file.
> ************-392.8431438 141.4329232************-393.5314779 142.1394832
> ************-392.6209402 141.4041265 512.3461308 -57.5257819 296.9723761
> 559.7273926-176.5667776************ 560.1020382-176.1418198************
> 559.0035464-175.9871851************ 156.3070715 146.8340440 417.5014573
> 155.9575107 183.8644124-287.7859939************ 128.6822810 -44.4453453
> ************ 127.7639674 -44.0672594************ 128.8132441 -44.7128400
> _______________________________________________
Something bad happened during the part of the simulation that created
that restart file. "****" means that the number was too big to fit into
the space available.
This *might* be innocuous: just that some atoms went past -999 Angstroms.
That could be fixed by re-running the last part of the md and setting ntxo=2,
which is the default in all recent versions of Amber.
However, there might be other problems that could lead to this symptom. Look
carefully at the mdout file for the previous run to find problems. The fact
that many atoms are showing up as "****" suggests a more serious problem.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Oct 10 2017 - 07:00:06 PDT
