Dear all,
I am totally new to the lammps software. I tried to predict the density of a liquid mixture but got a number that was far too large for it to be practical. Does anyone know what could have caused the crash? It also got an error message:
…
Step Temp PotEng KinEng TotEng Press Volume Press Density
…
8223500 319.74428 11534.527 7844.9411 19379.468 -41543.547 1522.272 -41543.547 66.68667
8223600 259.91617 12047.533 6377.0556 18424.588 -59658.136 1519.9259 -59658.136 66.789607
8223700 188.87832 13569.224 4634.1385 18203.362 -177026.26 1518.0255 -177026.26 66.873217
8223800 336.89446 11384.575 8265.7217 19650.297 31217.222 1515.832 31217.222 66.969988
ERROR on proc 0: Bond atoms 6030 6042 missing on proc 0 at step 8223876 (…/neigh_bond.cpp:65)
Here is my input file:
LJ system with NPT ensemble
units real
dimension 3
atom_style full
neighbor 2.0 bin
neigh_modify every 2 delay 0 check yes page 1000000
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
improper_style cvff
atom_modify sort 0 0.0
read_restart as-298-2.lammps-run01_08
fix 1 all npt temp 298.15 298.15 100.0 iso 0.0 0.0 1000.0
#fix npt temp 298.15 298.15 100.0
#special_bonds lj/coul 0.0 0.0 0.5 angle yes dihedral yes
timestep 1.0
thermo_style custom step temp pe ke etotal press vol press density
dump 2 all xyz 100 xyz.file
thermo 100
restart 10000 as-298-1.lammps-run01_09 as-298-2.lammps-run01_09
run 2000000
#true flag 1
Thank you for the help,
Tyler