Hello everyone,
I am Upamanyu and am getting an error while carrying out a basic equilibration simulation of SiC. I am trying to use the SiC.Tersoff potential file.
The error is : " ERROR: Lost atoms: original 8000 current 7996 (…/thermo.cpp:389) " and is happening after completion of the NPT and NVT ensembles (after 10 ns). This happens due to bad dynamics but I am failing to understand where exactly I am making a mistake.
I have tried changing the damping time and the minimisation parameters but of to no avail. Can anyone please help me with their expert advice on where exactly I am going wrong?
Thank you so much for your time.
Yours sincerely,
Regards,
Upamanyu
INPUT SCRIPT
dimension 3
units metal
atom_style atomic
read_data data.SiC
mass 1 28.0855
mass 2 14.0067
pair_style tersoff
pair_coeff * * SiC.tersoff Si C
#replicate 10 10 10
dump 2 all custom 100 SiC.lammpstrj id type x y z
thermo 1
thermo_style custom step temp epair etotal press vol
minimize 1 10 100 10000
velocity all create 300.0 4928459
fix 1 all npt temp 300.0 300.0 0.1 iso 0.0 0.0 1000
thermo 200
timestep 0.001
run 5000000
unfix 1
fix 2 all nvt temp 300.0 300.0 100
thermo 200
timestep 0.001
run 5000000
unfix 2
write_restart equil.restart1
fix 3 all nve
run 2000000
unfix 3
Regards,
Upamanyu