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) 1 by 1 by 1 MPI processor grid reading atoms ... 880 atoms read_data CPU = 0.003 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) = 3.545 | 3.545 | 3.545 Mbytes Step TotEng PotEng KinEng Temp 0 -6570.525999324201 -6604.6118995607 34.0859002365 300 100 -6570.310828576855 -6584.788128201216 14.47729962436115 127.4189579026448 200 -6570.372315727984 -6587.98140230295 17.60908657496611 154.9827329140911 300 -6570.341402414283 -6587.005611017601 16.66420860331832 146.6665849019345 400 -6570.373381655075 -6587.812074340169 17.43869268509366 153.48304633967 500 -6570.357279692746 -6587.139105628337 16.78182593559217 147.7017695218898 600 -6570.364533408486 -6588.199043380888 17.83450997240158 156.9667503160497 700 -6570.362000654088 -6587.514376495223 17.15237584113499 150.9630878644169 800 -6570.358394689025 -6587.200486866491 16.84209217746576 148.2321903832028 900 -6570.372035122432 -6588.096861613308 17.72482649087559 156.0013938422734 1000 -6570.355748883583 -6587.399428461676 17.04367957809225 150.0064201899072 Loop time of 0.998048 on 1 procs for 1000 steps with 880 atoms Performance: 86.569 ns/day, 0.277 hours/ns, 1001.956 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98001 | 0.98001 | 0.98001 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006538 | 0.006538 | 0.006538 | 0.0 | 0.66 Output | 0.000224 | 0.000224 | 0.000224 | 0.0 | 0.02 Modify | 0.00781 | 0.00781 | 0.00781 | 0.0 | 0.78 Other | | 0.003467 | | | 0.35 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