[LAMMPS] Error while doing simulation

[AnuragKr]

Hello,

Dataset - https://dplibrary.deepmd.net/#/project_details?project_id=202109.002
Code -

#Starting
units metal
atom_style atomic
boundary p p p
read_data ice_pimd.dat
pair_style deepmd ../../ice_pimd_single_gpu_graph-compress.pb
pair_coeff * *

timestep 0.0005

group Oatoms type 1
group Hatoms type 2

#minimize 1.0e-10 1.0e-10 100000 100000

fix 1 all npt temp 300 300 0.05 iso 0.0 0.0 0.5

thermo_style custom step temp ke pe etotal press vol
thermo 100
thermo_modify format line "%d %.6e %.6e %.6e %.6e %.6e %.6e %.6e %.6e %.6e"

dump my_dump all custom 100 ice_pimd_fs.xyz id type x y z vx vy vz
dump_modify my_dump sort id
dump my_dump2 all atom 100 ice_pimd.lammps-dump-text

compute myRDF all rdf 100 1 1 1 2 2 2
fix 2 all ave/time 100 1 100 c_myRDF[*] file ice_pimd.rdf mode vector ave running

compute msd_O Oatoms msd
compute msd_H Hatoms msd
fix store_msd_O all vector 10 c_msd_O[4]
fix store_msd_H all vector 10 c_msd_H[4]
variable fitslope_O equal slope(f_store_msd_O)/6/(10*dt)
variable fitslope_H equal slope(f_store_msd_H)/6/(10*dt)
fix 3 all ave/time 100 1 100 c_msd_O[4] c_msd_H[4] v_fitslope_O v_fitslope_H file diffusion_ice_pimd.txt

run 10000

Error -

1. ERROR: Non-numeric pressure - simulation unstable (src/fix_nh.cpp:1059)
   Last command: run 100000

2. Sometimes Lost Atom Error

Thanks.

[njzjz]

The error happens when the model is not good enough to cover the structures and makes the simulation crash.

[AnuragKr]

Thanks for answering, It worked after changing the timestamp.