when I run my simulation,I am facing an Error ERROR: Lost atoms: original 5488 current 3955 (…/thermo.cpp:389)
units metal
atom_style atomic
boundary p p p
bcc 2.86
Lattice spacing in x,y,z = 2.86 2.86 2.86
region REGION block 0 14 0 14 0 14 side in units lattice
create_box 1 REGION
Created orthogonal box = (0 0 0) to (40.04 40.04 40.04)
1 by 2 by 2 MPI processor grid
create_atoms 1 region REGION units lattice
Created 5488 atoms
region rPKA sphere 7 7 7 0.1 units lattice
group REGION region REGION
5488 atoms in group REGION
group rPKA region rPKA
1 atoms in group rPKA
mass 1 55.845
pair_style eam/fs
pair_coeff * * Fe_mm.eam.fs Fe
velocity all create 100.0 43454 rot yes dist gaussian
velocity rPKA set 70.119 210.597 350.996
fix 1 all nvt temp 100.0 100.0 6 drag 0.5 #fix 1 all nve
thermo 10
timestep 0.0001
dump atom all xyz 10 sample1.xyz
run 1000
I try to change many things, but this error is continuing.
If you know what the problem is, please let me know.
when I run my simulation,I am facing an Error
ERROR: Lost atoms: original 5488 current 3955 (../thermo.cpp:389)
units metal
atom_style atomic
boundary p p p
bcc 2.86
Lattice spacing in x,y,z = 2.86 2.86 2.86
region REGION block 0 14 0 14 0 14 side in units lattice
create_box 1 REGION
Created orthogonal box = (0 0 0) to (40.04 40.04 40.04)
1 by 2 by 2 MPI processor grid
create_atoms 1 region REGION units lattice
Created 5488 atoms
region rPKA sphere 7 7 7 0.1 units lattice
group REGION region REGION
5488 atoms in group REGION
group rPKA region rPKA
1 atoms in group rPKA
mass 1 55.845
pair_style eam/fs
pair_coeff * * Fe_mm.eam.fs Fe
velocity all create 100.0 43454 rot yes dist gaussian
velocity rPKA set 70.119 210.597 350.996
fix 1 all nvt temp 100.0 100.0 6 drag 0.5 #fix 1 all nve
thermo 10
timestep 0.0001
dump atom all xyz 10 sample1.xyz
run 1000
I try to change many things, but this error is continuing.
If you know what the problem is, please let me know.
nobody can tell from this information without a crystal ball.
typically, this kind of error happens when you have a bad initial
structure, e.g. due to overlapping atoms or a bad potential or too
large a timestep or alike.