problems with fix recenter and rRespa

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1

Dear all,

I am currently running simulations in which I use the rRespa together
with the fix recenter command. When visualizing the trajectory, a
movement of the center of mass is clearly visible. This is a part of
my input script:

...
run_style respa 2 8 inner 1 6.5 7.0 outer 2 kspace 2

dump 3 all atom 2500 dump1.data

fix nvote all nvt temp 300 300 100.0
fix 2 all recenter NULL NULL 0.0 units box

run 125000
...

I'm using lammps-22Feb13.
Has anyone encountered similar problems before?

Best,

Rolf

2

Dear all,

I am currently running simulations in which I use the rRespa together
with the fix recenter command. When visualizing the trajectory, a
movement of the center of mass is clearly visible. This is a part of
my input script:

...
run_style respa 2 8 inner 1 6.5 7.0 outer 2 kspace 2

dump 3 all atom 2500 dump1.data

fix nvote all nvt temp 300 300 100.0
fix 2 all recenter NULL NULL 0.0 units box

run 125000
...

I'm using lammps-22Feb13.
Has anyone encountered similar problems before?

fix recenter only has a method for Fix::initial_integrate() but not
for Fix::initial_integrate_respa() so i guess it is not active.

axel.

3

Thanks for the info.