LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # 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-monolayer-5nm.data Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000) 2 by 2 by 1 MPI processor grid reading atoms ... 880 atoms read_data CPU = 0.010 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 4928459 loop geom fix thermostat all nve ############# Output ############### thermo 100 thermo_style custom step etotal pe ke temp #thermo_modify lost warn thermo_modify line one format float %20.16g 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) = 3.297 | 3.297 | 3.297 Mbytes Step TotEng PotEng KinEng Temp 0 -6570.525999324095 -6604.611899560595 34.08590023650001 300.0000000000001 100 -6570.310828576847 -6584.788128201208 14.47729962436078 127.4189579026416 200 -6570.372315727983 -6587.981402302948 17.60908657496569 154.9827329140874 300 -6570.341402414288 -6587.005611017607 16.66420860331862 146.6665849019371 400 -6570.373381655087 -6587.81207434018 17.43869268509319 153.4830463396659 500 -6570.357279692746 -6587.139105628339 16.78182593559348 147.7017695219013 600 -6570.364533408483 -6588.199043380885 17.83450997240217 156.9667503160549 700 -6570.362000654081 -6587.514376495217 17.15237584113621 150.9630878644276 800 -6570.358394689017 -6587.200486866481 16.84209217746396 148.2321903831871 900 -6570.372035122433 -6588.096861613309 17.72482649087623 156.001393842279 1000 -6570.355748883587 -6587.399428461678 17.0436795780913 150.0064201898988 Loop time of 0.32051 on 4 procs for 1000 steps with 880 atoms Performance: 269.571 ns/day, 0.089 hours/ns, 3120.030 timesteps/s 97.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24483 | 0.26461 | 0.28741 | 2.9 | 82.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026425 | 0.049039 | 0.068616 | 6.8 | 15.30 Output | 0.000126 | 0.00016475 | 0.000248 | 0.0 | 0.05 Modify | 0.002472 | 0.002794 | 0.002933 | 0.4 | 0.87 Other | | 0.003905 | | | 1.22 Nlocal: 220.000 ave 241 max 199 min Histogram: 1 0 0 0 1 1 0 0 0 1 Nghost: 563.000 ave 583 max 543 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 3960.00 ave 4338 max 3582 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 15840 Ave neighs/atom = 18.000000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00