Re: Rattle algorithm Constraint failure - Reg

From: David Hardy (dhardy_at_ks.uiuc.edu)
Date: Fri Sep 07 2018 - 09:31:19 CDT

Dear Manikadan,

Obviously, this is due to running a vacuum bounded system with a barostat. The combination is not generally compatible. If you configure your simulation to output the cell basis vectors every step, you should see a substantial change in their lengths. The error is due to these lengths shrinking to the extent that it invalidates the original domain decomposition of the system.

Best regards,
Dave
 

--
David J. Hardy, Ph.D.
Beckman Institute
University of Illinois at Urbana-Champaign
405 N. Mathews Ave., Urbana, IL 61801
dhardy_at_ks.uiuc.edu, http://www.ks.uiuc.edu/~dhardy/
> On Sep 7, 2018, at 5:46 AM, Mani Kandan <manikandand5110_at_gmail.com> wrote:
> 
> Dear all,
> 
>                          My simulation box has a size of 46x502x1502 A, where vacuum has a size of 46*452*502 A . Reaming box is filled with electrolyte and my membrane. When I am running NPT simulation, I am getting the following error:
> 
> ERROR: Constraint failure in RATTLE algorithm for atom 433303!
> ERROR: Constraint failure; simulation has become unstable.
> ERROR: Exiting prematurely; see error messages above.
> 
>                         Same system, When I am running with NVT simulation, it is running very well. Kindly help to resolve this issue. I want to run NPT simulation. 
> 
> With Regards,
> 
> MANIKANDAN D

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