Integrator in NPT and NVT Emsembles

LAMMPS LAMMPS Mailing List Mirror
1

Dear lammps users

Can anybody please let me know which integrator schemes are used in NPT and NVT ensembles in lammps? I read the manual but could not get a clear cut idea.

thanks.

Rajesh Kumar

2

Dear lammps users

Can anybody please let me know which integrator schemes are used in NPT and
NVT ensembles in lammps? I read the manual but could not get a clear cut
idea.

read here: http://lammps.sandia.gov/doc/run_style.html

if that is not what you are looking for, perhaps you should describe
in more detail, what you are looking for.

axel.

3

Dear Axel,

Thanks for quick response. Actully, I want to know which integrator algorithms are used with fix NPT and fix NVT commands in lammps? I didnt get the meaning of line " The time integration schemes closely follow the time-reversible measure-preserving Verlet and rRESPA integrators derived by Tuckerman et al in (Tuckerman)." Is it verlet or rRESPA which one is used with fix npt and fix nvt commands?

4

Dear Axel,

Thanks for quick response. Actully, I want to know which integrator
algorithms are used with fix NPT and fix NVT commands in lammps? I didnt get
the meaning of line " The time integration schemes closely follow the
time-reversible measure-preserving Verlet and rRESPA integrators derived by
Tuckerman et al in (Tuckerman)." Is it verlet or rRESPA which one is used
with fix npt and fix nvt commands?

either! fix npt and fix nvt are implemented to be compatible with both.

5

Dear Axel,

I simply used commands “fix 1 all npt temp 300 300 0.00799999 x 0 0 0.5 y 0 0 0.5”. Now how will I know which integrator lamps is going to use for this? Please explain.

6

Dear Axel,

I simply used commands "fix 1 all npt temp 300 300 0.00799999 x 0
0 0.5 y 0 0 0.5". Now how will I know which integrator lamps is going to
use for this? Please explain.

http://lammps.sandia.gov/doc/run_style.html

7

Dear Axel,

What I got after going through run_style is that unless we specify a particular run style, velocity-Verlet is the default integrator. Am I right?

8

Dear Axel,

What I got after going through run_style is that unless we specify a
particular run style, velocity-Verlet is the default integrator. Am I right?

i am not in the reassuring business (i would make a ton more money if i was).
do you have any particular reason to not believe the documentation?

axel.