From: Floquet Nicolas (nicolas.floquet_at_univ-montp1.fr)
Date: Tue Aug 26 2014 - 02:58:00 CDT
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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