Hello,
I have a very simple simulation of one atom moving between two lj/126 walls.
When I traied to follow the example from the compute pe/atom command entry from the manual:
compute peratom all pe/atom
compute pe all reduce sum c_peratom
thermo_style custom step temp etotal press pe c_pe
the last 2 columns of thermo output are not the same
So, am I missing something or is the example outdated?
Thanks in advance
Ariel
**This is the code:**
dimension 3
units lj
atom_style
boundary f f f
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
read_data col.data
mass * 1
pair_style lj/cut 1.12246204830937
pair_coeff * * 1.0 1.0 1.12246204830937
pair_modify shift yes #The shift keyword determines whether a Lennard-Jones potential is shifted at its cutoff to 0.0. If so, this adds an energy term to each pairwise interaction which will be included in the thermodynamic output, but does not affect pair forces or atom trajectories
fix integrator all nve
fix mywall all wall/lj126 ylo EDGE 2.0 1.0 1.5 yhi EDGE 2.0 1.0 1.5
fix_modify mywall energy yes
compute collpatom all pe/atom
compute per all reduce sum c_collpatom
thermo_style custom step pe c_per
timestep 0.01
thermo 100
run 2000
**col.data:**
LAMMPS Description
1 atoms
1 atom types
0 15 xlo xhi
0 20 ylo yhi
-5 5 zlo zhi
Atoms #
1 1 1 9.00000 14.00000 1.00000
Velocities
1 0.0 5.0 0.0
Hello,
I have a very simple simulation of one atom moving between two lj/126 walls.
When I traied to follow the example from the compute pe/atom command entry from the manual:
compute peratom all pe/atom
compute pe all reduce sum c_peratom
thermo_style custom step temp etotal press pe c_pe
the last 2 columns of thermo output are not the same
So, am I missing something or is the example outdated?
wall fixes do not tally per atom (potential) energy. the command:
fix_modify mywall energy yes
will only add the wall energy contribution to the total potential energy,
as it is stated in the fix wall documentation.
axel.