First check if prod46.rst indeed has *'s somewhere (instead of coordinates).
If so; re-run prod46 (starting from prod45.rst), with iwrap set to 1.
Marc
On 7 Aug 2011 01:01, "tien dung" <ttdung1100.yahoo.com> wrote:
> Thanks a lot
> But I must run again from prod1 or I continue to run from prod47 ?
> And you means that I should put iwrap=1 in my all input file such as
min.in, heat.in, density.in, equil.in and prod.in ???
> I am really appreciate.
>
>
>
> ________________________________
> From: Ross Walker <ross.rosswalker.co.uk>
> To: 'AMBER Mailing List' <amber.ambermd.org>
> Sent: Wednesday, August 3, 2011 11:26 AM
> Subject: Re: [AMBER] MD stop but this job in cluster still run
>
>> > | INFO: Old style inpcrd file read
>
> This line concerns me though.
>
> Looks like the code has misinterpreted your restart file. Chances are your
> restart file is probably corrupt and is causing issues. Take a look at it
> and see if there are any *'s in the file. Since you do not have iwrap
> specified this is my guess at what is going wrong.
>
> Then go back to the previous good restart file and run from there onwards
> setting iwrap=1 in your input file and all should be good.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> ---------------------------------------------------------
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Adjunct Assistant Professor |
> | Dept. of Chemistry and Biochemistry |
> | University of California San Diego |
> | NVIDIA Fellow |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> ---------------------------------------------------------
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
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Received on Sun Aug 07 2011 - 01:00:02 PDT
