[lammps-users] ERROR: Per-atom energy was not tallied on needed timestep

Dear all,

We experienced a problem when running Lammps version 10 May 2010. After several time steps, lammps report the following "ERROR: Per-atom energy was not tallied on needed timestep". You will find below an input script which reproduce the problem after 39 time steps.

We do not understand why lammps report an error in that case.

Thanks for your help. Regards,


units metal
atom_style atomic
boundary p p p

lattice fcc 3.482
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 region box
mass 1 58.710

pair_style eam/alloy
pair_coeff * * NiAl02.eam.alloy Ni

neighbor 2.0 bin
neigh_modify delay 0 check yes

velocity all create 600.0 4928459

thermo 1

compute pea all pe/atom

fix 44 all nvt temp 600 600 1.0
run 30
unfix 44

dump 3 all custom 20 box-v7-3-2-600K.lammpstrj id type x y z c_pea

fix 66 all nve
run 20
unfix 66

could you please try putting compute pea all pe/atom after “unfix 44”?

This was a bug for cases where the dump file wasn't written on
the first snapshot of a run. The 18May10 patch fixes it.