From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Tue Aug 26 2014 - 10:07:34 CDT
Hello Nicolas, the magnitude of the vector may be too high: what is the sum
of the *squared* components?
On Tue, Aug 26, 2014 at 3:58 AM, Floquet Nicolas <
nicolas.floquet_at_univ-montp1.fr> wrote:
>
> Hello All,
>
> after reading the vector components (whose sum is near 0), i tried to run
> a metadynamics using an eigenvector as the reaction coordinate in colvar.
> However, after the minimization step i have a "atoms moving too fast"
> problem.
>
> ERROR: Atom 5043 velocity is 2024.33 6532.67 11083.1 (limit is 10000, atom
> 35 of 44 on patch 42 pe 0)
> ERROR: Atom 5046 velocity is -26080.7 -101502 -181224 (limit is 10000,
> atom 38 of 44 on patch 42 pe 0)
> ERROR: Atom 5047 velocity is -1.4458e+07 -4.54647e+06 -1.61103e+07 (limit
> is 10000, atom 39 of 44 on patch 42 pe 0)
> ERROR: Atom 5048 velocity is 39047.9 4590.17 29742 (limit is 10000, atom
> 40 of 44 on patch 42 pe 0)
> ERROR: Atom 5049 velocity is -12937.8 -46312.1 -9669.86 (limit is 10000,
> atom 43 of 44 on patch 42 pe 0)
> ERROR: Atoms moving too fast; simulation has become unstable (11 atoms on
> patch 42 pe 0).
> ERROR: Margin is too small for 3 atoms during timestep 1002.
> ERROR: Incorrect nonbonded forces and energies may be calculated!
> ERROR: Exiting prematurely; see error messages above.
> ====================================================
>
> Any help will be appreciated !
>
> nicolas
>
>
>
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