WARNING: One or more atoms are time integrated more than once

Hello,

I am wondering which command in my code is giving the warning message, appreciate any help.

min_style cg

minimize 1e-25 1e-25 100000 100000

reset_timestep 0

dump 1 all atom 1000 YSZ_equil.lammpstrj

velocity all create 303 78432 dist gaussian

fix 1 all npt temp 303 303 1 x 1 1 1 y 1 1 1 z 1 1 1

run 25000

undump 1

unfix 1

reset_timestep 0

variable dis equal xcm(upper,z)

variable for equal fcm(lower,z)

fix indentforceavg all ave/time 1 1000 1000 v_dis v_for

variable Disindentavg equal f_indentforceavg[1]

variable Forceindenteravg equal f_indentforceavg[2]*1.602

dump 1 all atom 1000 tensile.lammpstrj

fix 1 upper move linear 0.0 0.0 0.01 units box

fix 2 lower move linear 0.0 0.0 0.0 units box

fix 3 all nve

fix 4 all langevin 300.0 300.0 0.5 90429997

fix 5 all print 1000 “{Disindentavg} {Forceindenteravg}” append Rforce.txt screen no

run 800000

Lance
University of Toronto

It’s the combo of fix move with fix nve. You should not perform fix nve on the parts that move with fix move, as also explained in the docs of fix move.

Hello,

I am wondering which command in my code is giving the warning message,
appreciate any help.

both ​fix move and ​fix nve will update atom positions, which in
'LAMMPS-speak' is called "time integrating".
fix 2 makes no sense at all, if you want to immobilize atoms, just don't
apply *any* time integration.
fix 3 and fix 4 should *only* be applied to the atoms that are not in the
groups upper or lower. otherwise your thermostat will be bogus and the
positions in the group upper are likely to be bogus.

​for more details​ please see the documentation of the various fix styles
in question and also look up the explanation of the warning message in the
Errors section of the LAMMPS manual.

​axel.​

Hello,

Thank you for the quick response.
I made a mistake.
I should have used nve on the atoms not under “ fix move”

Thanks

Thank You Axel.

I will remove fix 2.

I did realise my mistake when I use nve on all the atoms.

Lance