Re: [AMBER] Error in amber output files

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 6 Mar 2012 10:44:32 -0500

You original error message referenced a line number for a source code file (_ew_setup.f), NOT the line number of the restart file where the error occurred.

I will suggest again that you look through your restart files for *****s and look up old posts and suggestions pertaining to iwrap=1.

HTH,
Jason

--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
On Mar 6, 2012, at 12:11 AM, souvik sur <souviksur.hotmail.com> wrote:
> 
> At the line 2266 of 'wat_nsn_md_25ns1.rst' I found:
> 1.6660392-226.3017434 306.7456514  20.9780993-225.6774003 306.9762293
> I do not know what does it mean !!Please help me if you can.
> regards,
> Souvik Sur
> Ph. D. Student
> Department  Of  Chemistry
> University  Of  Delhi
> India
> 
> 
>> Date: Mon, 5 Mar 2012 16:34:51 -0500
>> From: jason.swails.gmail.com
>> To: amber.ambermd.org
>> Subject: Re: [AMBER] Error in amber output files
>> 
>> Check your 'wat_nsn_md_25ns1.rst' file and see if there are any ****s in
>> there.  If there are, look for your error on the Amber mailing list and
>> suggestions (specifically relating to setting iwrap=1).
>> 
>> HTH,
>> Jason
>> 
>> On Mon, Mar 5, 2012 at 8:19 AM, souvik sur <souviksur.hotmail.com> wrote:
>> 
>>> 
>>> Hello,
>>> I am doing simulation of PNA:DNA duplex in amber9 using parmbsc0 force
>>> field in a cluster, after running it for 25ns, when I submitted job for
>>> further run I saw it was not running now and in the error file I found the
>>> following lines:
>>> At line 2266 of file _ew_setup.f (unit = 9, file =
>>> 'wat_nsn_md_25ns1.rst')Fortran runtime error: Bad value during floating
>>> point read
>>> I can not get, where is the problem, Please help me regarding it.
>>> thanks & regards,
>>> Souvik Sur
>>> Ph. D. Student
>>> Department  Of  Chemistry
>>> University  Of  Delhi
>>> India
>>> 
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>> 
>> 
>> 
>> 
>> -- 
>> Jason M. Swails
>> Quantum Theory Project,
>> University of Florida
>> Ph.D. Candidate
>> 352-392-4032
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>                         
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Received on Tue Mar 06 2012 - 08:00:02 PST