AMBER Archive (2003)

Subject: Re: AMBER: gibbs pmf calculation

From: Lishan Yao (yaolisha_at_pilot.msu.edu)
Date: Mon Aug 25 2003 - 16:06:29 CDT

Hi:
   I fixed the problem by changing my input file. But then the new
problem comes:

     Total accumulated time: 2.53 (seconds) / 0.00 (hours)
 %GIBBS-I-NEWRUN, Begining NRUN = 1
 ERROR from RESNBA: Number of non-bonded pairs exceeds the maximum
       allowable ( 2790891). Increase integer storage.

   What should I do?

Lishan

  
On Mon, 2003-08-25 at 11:25, David A. Case wrote:
> On Mon, Aug 25, 2003, Lishan Yao wrote:
>
> > Thanks for your response. I looked at the manual again and I found
> > out that I need (7(I5,1X),2F10.5) format for the first line, and
> > (4F10.5,2I5) for the second. This is the new input I use:
> >
> > > >
> > > > fmt: read unexpected character
> > > > apparent state: unit 5 named gibbs.in
> > > > last format: (F10.0,10I5)
>
> The format that is failing is the one listed above, not the ones you changed.
> So, you need to find out what line is expecting a format (F10.0,10I5).
>
> A quick "grep" on the sources of gibbs shows that this format is in mdread.f,
> and the program thinks you have formatted input, not namelist input -- it
> looks like the the program may not be finding your "cntrl" namelist.
>
> ..dac 

-- 
Lishan Yao <yaolisha_at_pilot.msu.edu>
MSU

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