[AMBER] Query regarding atomicfluct command

From: Roy, Rajarshi via AMBER <amber.ambermd.org>
Date: Mon, 24 Apr 2023 16:41:57 +0000

Dear AMBER users and developers,

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)
Error: Could not initialize action [rms]
      1 errors encountered reading input.
Error: Error(s) occurred during execution.

The reason for receiving this could be unclear as there is only one reference provided here.

Code snippet used here (Using same as mentioned in the manual):

rms first
average crdset MyAvg
run
rms ref MyAvg
atomicfluct out fluct.dat

I would greatly appreciate any guidance or suggestions on how to resolve this issue.
Thank you in advance for your help.

Sincerest thanks
Rajarshi Roy
Post Doc Research Associate
Purdue University

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Received on Mon Apr 24 2023 - 10:00:01 PDT
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