Dear all,
Just in the Lammps-users Digest, my attached file is scrubbed, and so re-emailed.
I tried to display the time-averaged quantities using the 'eave',
'peave' of thermo_style, which need to be set by the 'window' of
thermo_modify. It is failed.
LAMMPS (5 Oct 2007)
Lattice spacing in x,y,z = 3 3 3
Created orthogonal box = (0 0 0) to (30 30 30)
1 by 1 by 1 processor grid
Created 2000 atoms
ERROR: Illegal thermo_modify command
I have attached the input file.
units metal
boundary p p p
atom_style atomic
#read_data data.meam
lattice bcc 3.00
region mybox block 0 10.0 0 10.0 0 10.0
create_box 2 mybox
create_atoms 2 region mybox basis 1 1 basis 2 2
pair_style eam/alloy
pair_coeff * * NiAl_Act.eam.alloy Al Ni
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all npt 300.0 0.1 10.0 xyz 0.0 0.0 10.0 drag 0.2
#min_style sd
#minimize 1.0e-8 100 1000
compute myS all stress/atom
compute myE all pe/atom
#compute my_temp all temp
#compute thermo_pressure all pressure thermo_temp
thermo 10
#thermo_style multi
thermo_modify window 20
thermo_style custom step etotal pe ke press temp eave peave cpu
timestep 0.001
#dump e1 all custom 10 dump.myenergy tag type c_myE c_myS[1] c_myS[2] c_myS[3] c_myS[4] c_myS[5] c_myS[6]
dump e1 all atom 10 dump.atom
log log.B2_NiAl
run 4000
Thank you in advance,
Chol-Jun