AMBER Archive (2008)

Subject: Re: AMBER: Inquiry on nmode for alculate frequencies & thermodynamics analysis

From: David A. Case (case_at_scripps.edu)
Date: Fri Mar 07 2008 - 15:36:33 CST

On Fri, Mar 07, 2008, James Thomas wrote:

> " PGFIO-F-217/unformatted read/unit=53/attempt to read past end of file.
> File name = nmode_28Feb08_min.rst unformatted, sequential access
> record = 2
> In source file _getcor.f, at line number 34".
>
> The command I submitted is:
> nmode -O -i 28Feb08.nmdin -o nmode_3Mar08.nmdout -c nmode_28Feb08_min.rst -p
> 27Feb08_vac.prmtop -v nmode_3Mar08.vec
>
> "nmode_28Feb08_min.rst" is a result file from minimisation, in which I set
> ntxo=1, hence it should be a formatted output, so I don't understand why the
> error still said that the file is unformatted.

Check the value of ntx in your nmdin file...it sounds like you are
saying there that the file is unformatted. If ntx=0, nmode will open
the file as unformatted, and then fail when trying to read it.

...dac

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