Dear lammps experts,
I run a reax/c simulation between water and metal by the following 2 steps. The initial configuration may look like the attached figure.
(1)50000 timesteps NVT for the equilibration of metal only;
(2)100000 timesteps NPT reactive MD between water and metal;
However, when the NVT finished and the simulation entered NPT, it halted at 53732ed timestep without reporting any errors. It just stopped updating from the 53732ed timestep as follows:
Step = 53731 Time = 195.2 Atoms = 7534
Temp = 599.8 Press = 139 PotEng = -78.62
KinEng = 1.788 TotEng = -76.83 E_pair = -78.62
v_eb = -1.23e+06 v_ea = 3.341e+05 v_elp = -5.478e-06
v_emol = 0 v_ev = 2170 v_epen = 3.525e-12
v_ecoa = 0 v_ehb = -1712 v_et = 7.523
v_eco = 0 v_ew = 3.235e+05 v_ep = -8.017e+04
v_efi = 0 v_eqeq = 5.947e+04 c_reax = -78.62
---------------- Step 53732 ----- CPU = 1908.5160 (sec) ----------------
Step = 53732 Time = 195.5 Atoms = 7534
Temp = 600.1 Press = 139.1 PotEng = -78.62
KinEng = 1.788 TotEng = -76.83 E_pair = -78.62
v_eb = -1.23e+06 v_ea = 3.341e+05 v_elp = -5.208e-06
v_emol = 0 v_ev = 2172 v_epen = 3.63e-12
v_ecoa = 0 v_ehb = -1713 v_et = 7.582
v_eco = 0 v_ew = 3.235e+05 v_ep = -8.018e+04
v_efi = 0 v_eqeq = 5.947e+04 c_reax = -78.62
What is possible reasons for such strange phenomenon.
Any advice can be highly appreciated,
Thanks in advance,
Best regards,
Xiaolong from Korea Aerospace University