[CP2K-user] equilibration MD simulation

shabnam borji shabna... at gmail.com
Mon Sep 23 08:01:51 UTC 2019


Dear CP2k users,

I am trying to do equilibration in constant volume on a polymer by use of 
classical MD simulation.

But , at the starting point, the calculation stopping by following error:

"GEOMETRY wrong or EMAX_SPLINE too small!"

Geometry is not wrong,

Can anyone help me?


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