Dear all,
I am experiencing a weird problem with a Si nanowire.
- I run an equilibration run where I rescale the velocities.
- I switch off the velocity rescaling and let the system evolve microcanonically in an NVE run
When I do so, however, the temperature, i.e. the kinetic energy, starts increasing indefinitely and the potential energy conversely goes down.
Notice that the observed behavior seems to be independent:
- on the length of the velocity rescaling run
- on the timestep (up to 0.1 fs)
- on the potential used.
- on switching on/off the fix momentum constraint to avoid rotation and translation
- on the type of box (I like 'p p p' with explicit vacuum, but no changes if I use 's s p')
Notice also that:
- using NVT instead of velocity rescaling doesn't change things
- if use exactly the same script with bulk it works nicely
Any suggestion would be greatly appreciated!
Riccardo
The box is defined in the coordinate file and is:
-50.00000 50.00000 xlo xhi
-50.00000 50.00000 ylo yhi
0.00000 197.52390 zlo zhi
The input script follows below:
# Defining the units