nose-hoover thermostat

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1

Hi Lammps developers

does anyone know where in the code Lammps it is implemented the Nose-Hoover thermostat, I find with grep command
but I don’t find the rutine of the Nose-Hover thermostat in the src file.

Anyone can help

Yesica

2

fix_nh.cpp
fix_nh.h

The first file is a 2000+ lines code, of course you should know how
the LAMMPS code works in a general way to be able to search things
inside the NH thermostat code.

This pdf http://lammps.sandia.gov/doc/Developer.pdf can be useful.

Rodrigo

3

see src/fix_nh.cpp and its child classes like
fix_npt.cpp

Steve

4

Hi Lammps developers

does anyone know where in the code Lammps it is implemented the Nose-Hoover
thermostat, I find with grep command
but I don't find the rutine of the Nose-Hover thermostat in the src file.

please note, that there is not just one subroutine.

in LAMMPS many recurring actions are implemented
as Fix classes and those are called at specific times
during the velocity verlet time integration.

in addition, LAMMPS has a generic nose-hoover
base class containing shared code from which
specific integrators like NVT, NPT or NPH are derived.

cheers,
      axel.