Dear lammps user’s :
i try to use lammps in my simulation trought the use of reaxc package.
i have tested the given example in the reax folder and all go in the best sense.(no problem in the run)
however when i try to change some parameters in the control file the run interompted
below you can find the original lmp_control file for ZnOH example:
--------------------------------- original file ------------------------------------------------------------------
simulation_name ZnOH2_example ! output files will carry this name +
their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range
tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title ZnOH2 ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the
trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom
in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of
each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the
trajectory file