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 |
---------------------------------------------------------
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Received on Sat Aug 06 2011 - 17:30:03 PDT
