I am trying to run a simulation using ReaxFF, and I try to output the positions of the molecules every 25000 steps with the reax/c/species command. I initially perform an NPT run for 200000 steps. Here, the reax/c/species command works fine, dumping the positions every 25000 steps. Subsequently, I perform an NVT run, again for 200000 steps, and from here on the simulation keeps going but no longer dumps the positions. Is there any reason why the command should work with he first ensemble and then stop dumping information? I am using the 2017 version of Lammps.
My simulation consists of graphene-like flakes that I want to make react in order to create a 3D porous carbon structure. I use dummy atoms to create the porosity. Therefore, I use a hybrid/overlay pair style in which ReaxFF is applied to the graphene atoms, whereas a LJ potential is applied for the interaction between the dummy atoms with the other atoms in the system.
I would appreciate any help to try to identify why reax/c/species stops dumping the positions of the molecules once the first ensemble is completed. I attach the input data, in case it helps clarifying the problem.
Thanks in advance.
With best regards,
The input data is:
4 atom types
0.000000 800.00000 xlo xhi
0.000000 800.00000 ylo yhi
0.000000 800.00000 zlo zhi
1 100.0000 # Dummy atom
2 12.010700 # C
3 14.006700 # N
4 15.999400 # O
1 2 0.0000000000 589.3216550000 450.0915220000 629.6196900000
2 2 0.0000000000 590.7932130000 450.4506840000 631.5887450000
3 2 0.0000000000 592.2478030000 450.8061520000 633.5383300000
The commands file for Lammps is: