Lost atom error

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1

Hi
I’m going to simulate an amorphous metal with CuZrAl composition, such as high entropy alloys then relax it during a period of time. This consist of melting state at first and quenching in the next step and relaxation finally. I wont to lose any energy during simulation (except for the relaxation stage at the end of input script) but want to run it correctly. the input script is below, my question is about optimization of minimizer, what is the best e & f and iteration to highest energy structure without losing atoms?

timestep 0.002

pair_style eam/alloy
pair_coeff * * CuZrAl.eam.eam Zr Cu Al

Energy Minimization

min_style cg
minimize 0.0 5.0e-3 1000000 1000000

thermo 1000
thermo_style custom step time temp vol press pe ke etotal enthalpy density

dump 1 all atom 50000 cu46zr46al8_10-10ks-1.dump.lammpstrj
dump_modify 1 scale no

velocity all create 4600 6565659 rot yes mom yes dist gaussian

fix 1 all npt temp 2300 2300 0.2 iso 0 0 0.2
run 1000000
unfix 1
undump 1

fix 1 all npt temp 2300 300 0.2 iso 0.0 0.0 0.2
dump 2 all atom 1000 cu46zr46al8BMG_10-10ks-1.dump.lammpstrj
run 50000000
unfix 1

write_data data.as-cast10(10)
write_restart restart.as-cast(10)

relaxation

fix 1 all npt temp 300 300 0.2 iso 0.0 0.0 0.2
run 10000000
unfix 1

write_data data.relaxed(10)
write_restart restart.relaxed10(10)

2

@marya there are several problems with your post.

Please read guidelines and suggestions for posting questions about LAMMPS

  • you didn’t choose the correct category (you have questions about LAMMPS and not about the Materials Project)
  • your copied input does not format correctly because you didn’t quote it correctly
  • you are using “slang” (i.e. abbreviations and terms that may be unfamiliar to a general audience)
  • you were obviously having some problems with your calculation. Why don’t you just describe what happened and why you are not happy with this. It will also help if you provide complete information to reproduce your issue. Asking for general best practices for a specific case is not easy to answer and it is often difficult to even understand what your problem is
3

Thanks axel for your advices, I will try to describe problem obviously in LAMMPS category.