LAMMPS Error: Lost atoms in Al + 1H tensile simulation using MEAM potential

LAMMPS LAMMPS General Discussion
1

Hello everyone,

I am performing a molecular dynamics simulation of polycrystalline aluminum containing only one hydrogen atom** using the MEAM potentia in LAMMPS.
My system contains a total of 30,898 atoms, where 30,897 atoms are Al and only 1 atom is H.
However, during the equilibration or tensile deformation run, LAMMPS stops with the error,
I am using periodic boundary conditions and the following input script:
units metal
dimension 3
boundary p p p
atom_style atomic

read_data Al_poly1N.data.txt

pair_style meam
pair_coeff * * library.meam Al H AlH.meam Al H

timestep 0.001

neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes

thermo 500
thermo_style custom step temp press pxx pe

reset_timestep 0
min_style cg
minimize 1e-6 1e-8 5000 50000

velocity all create 300 12345 mom yes rot no dist gaussian
fix EQ all npt temp 300 300 0.1 iso 0 0 1.0
run 5000
unfix EQ
reset_timestep 0
variable L0 equal lx
run 0

variable erate equal 1.0e-2

fix NPT all npt temp 300 300 0.1 y 0 0 1 z 0 0 1 couple yz
fix DEF all deform 1 x erate ${erate} units box remap x

variable strain equal (lx-{L0})/{L0}
variable sx equal -pxx/10000.0

fix OUT all ave/time 100 1 100 v_strain v_sx file Al_H1N_SS2_final.txt

dump DUMP all custom 2000 tensile_AlH.lammpstrj id type xs ys zs
dump_modify DUMP sort id

thermo_style custom step v_strain v_sx temp press
run 400000
… how to fix this? what happens? give the input script for this.

2

When posting in a public forum, you should make certain that you post to the correct category.
Questions about LAMMPS should go to one of the LAMMPS categories. You post has nothing to do with the Materials Project. I have noticed your post by accident and will this time send it to the proper category, but don’t expect that to happen in the future.

For posting about LAMMPS you should first study Please Read This First: Guidelines and Suggestions for posting LAMMPS questions

The error you report is one of the most frequently reported errors and thus there is a ton of available information from previous discussion and the LAMMPS manual (5.2. Errors and warnings details — LAMMPS documentation). You should study this first before posting and then - if your problem persists or is different from the discussed cases - explain why you think so and point out where it is different.