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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Received on Mon Apr 24 2023 - 13:30:02 PDT
