colvars: Too many iterations in routine jacobi.

From: Ashutosh Shandilya (scfbioiitd_at_gmail.com)
Date: Wed Nov 17 2021 - 09:58:33 CST

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I am running ABF and getting this error.

Frame index: 32 ; optimal RMSD = 4.87456
Frame index: 31 ; optimal RMSD = 4.87456
Frame index: 30 ; optimal RMSD = 4.87456
Frame index: 29 ; optimal RMSD = 4.87456
Frame index: 28 ; optimal RMSD = 4.87456
colvars: Prepared sample and gradient buffers at step 0.
colvars: Too many iterations in routine jacobi.
colvars: This is usually the result of an ill-defined set of atoms for
rotational alignment (RMSD, rotateReference, etc).
colvars: Too many PFATAL ERROR: Error in the collective variables module
(see above for details)
FATAL ERROR: Error in the collective variables module (see above for
details)

I have used different timesteps but still I am getting this error. Any
suggestions?

Many thanks

• text/x-tcl attachment: input_file.tcl

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