LAMMPS (30 Nov 2020) # Initialization units metal boundary p p p atom_style charge processors * * 1 # domain decomposition over x and y # System and atom definition # we use different molecule ids for each layer of hBN # so that inter- and intra-layer # interactions can be specified separately read_data hBN-momolayer-5nm.data Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000) 1 by 1 by 1 MPI processor grid reading atoms ... 880 atoms read_data CPU = 0.014 seconds mass 1 10.8110 # boron mass (g/mole) | membrane mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate ######################## Potential defition ######################## pair_style tersoff shift 0.05 pair_coeff * * BNC.tersoff B N Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21 #################################################################### # Neighbor update settings neighbor 2.0 bin neigh_modify every 1 neigh_modify delay 0 neigh_modify check yes #### Simulation settings #### timestep 0.001 #velocity all create 300.0 12345 loop geom fix thermostat all nve ############# Output ############### thermo 100 thermo_style custom step etotal pe ke temp thermo_modify lost warn ###### Run molecular dynamics ###### run 1000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 23 24 49 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.670 | 3.670 | 3.670 Mbytes Step TotEng PotEng KinEng Temp 0 -6604.6119 -6604.6119 0 0 100 -6604.6148 -6604.831 0.21618057 1.9026686 200 -6604.6142 -6604.812 0.19780992 1.7409831 300 -6604.6147 -6604.8411 0.22645852 1.9931278 400 -6604.6143 -6604.7988 0.1844863 1.623718 500 -6604.6141 -6604.7823 0.16817044 1.4801174 600 -6604.6145 -6604.8172 0.20269951 1.7840178 700 -6604.6149 -6604.8489 0.23401257 2.0596132 800 -6604.6142 -6604.8089 0.19466676 1.7133192 900 -6604.6146 -6604.8186 0.20395195 1.7950409 1000 -6604.614 -6604.778 0.1640674 1.4440053 Loop time of 1.62583 on 1 procs for 1000 steps with 880 atoms Performance: 53.142 ns/day, 0.452 hours/ns, 615.069 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5875 | 1.5875 | 1.5875 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013392 | 0.013392 | 0.013392 | 0.0 | 0.82 Output | 0.00091558 | 0.00091558 | 0.00091558 | 0.0 | 0.06 Modify | 0.014704 | 0.014704 | 0.014704 | 0.0 | 0.90 Other | | 0.009355 | | | 0.58 Nlocal: 880.000 ave 880 max 880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1518.00 ave 1518 max 1518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15840.0 ave 15840 max 15840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15840 Ave neighs/atom = 18.000000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01