Hi,
Please remove me from this mailing list.
Thank you!
On Mon, Apr 24, 2023 at 12:38 PM Roy, Rajarshi via AMBER <amber.ambermd.org>
wrote:
> Hi Satyajit and Thomas,
>
> The mistake does not reside within the code. It appears that the error
> occurred due to my use of mpi. However, when I ran the serial version, it
> executed without any issues. Thank you for your kind understanding and
> patience.
>
> Sincerest thanks
> Rajarshi Roy
> Post Doc Research Associate
> Purdue University
>
> ________________________________
> From: Thomas Cheatham <tec3.utah.edu>
> Sent: Monday, April 24, 2023 2:25 PM
> To: Roy, Rajarshi <roy212.purdue.edu>; AMBER Mailing List <
> amber.ambermd.org>
> Subject: Re: [AMBER] Query regarding atomicfluct command
>
> ---- External Email: Use caution with attachments, links, or sharing data
> ----
>
>
> You never specified a reference structure; read Satyajit's responses more
> clearly...
>
> > I require assistance with the "atomicfluct" command in Amber. Despite
> using the command snippets provided in the manual, I encountered an error
> message.
> >
> > [rms ref MyAvg]
> > TIME: Total execution time: 10.7006 seconds.
> > Error: Reference mode # atoms on rank (0) != # atoms on master (227775)
>
> 0 atoms in reference structure
>
> > average crdset MyAvg
> > run
> reference MyAvg
> > rms ref MyAvg
> > atomicfluct out fluct.dat
>
> --tec3
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>
--
Faezeh Salehi, Ph.D.
Senior Data Scientist at Adobe
Los Gatos, CA
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Received on Mon Apr 24 2023 - 13:30:03 PDT
