Re: Fw: RATTLE failed to converge after 1000 iterations

[Christoph Junghans]

That usually means a rigid bond got overstretched so much that rattle
cannot align it anymore. For debugging I would first try to figure out
what bond it is and then look at the positions of the involved atoms
at the timestep before the error happens. Usually the issue boils down
to a system setup problem.

Christoph

On Mon, Feb 8, 2021 at 11:56 AM Ahmad Reza Motezakker <armot@kth.se> wrote:
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> ________________________________
> From: Ahmad Reza Motezakker
> Sent: Wednesday, February 3, 2021 9:47 AM
> To: espressomd-users@nongnu.org
> Subject: RATTLE failed to converge after 1000 iterations
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> Dear all,
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> I have rigid bonds between some particles in my system, and while warming up 
> the system, I face below error:
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> RATTLE failed to converge after 1000 iterations
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> Can you please share with me your thoughts? Really appreciate that.
>
>
> Bests,
>
> Ahmad Reza



-- 
Christoph Junghans
Web: http://www.compphys.de