LAMMPS (30 Nov 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-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 = 0.003 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 0.0 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) = 3.545 | 3.545 | 3.545 Mbytes Step TotEng PotEng KinEng Temp 0 -6517.7517 -6551.8376 34.0859 300 100 -6517.5918 -6540.7795 23.187734 204.08204 200 -6517.5423 -6546.3342 28.791974 253.4066 300 -6517.547 -6552.0178 34.47074 303.38708 400 -6517.5499 -6554.1682 36.618359 322.28891 500 -6517.5482 -6553.3948 35.846598 315.49641 600 -6517.5438 -6557.8044 40.260609 354.34542 700 -6517.5489 -6554.8963 37.3474 328.70542 800 -6517.5426 -6557.376 39.833345 350.58494 900 -6517.5508 -6557.1115 39.560726 348.18554 1000 -6517.5427 -6559.2989 41.756142 367.50804 Loop time of 1.18721 on 1 procs for 1000 steps with 880 atoms Performance: 72.776 ns/day, 0.330 hours/ns, 842.310 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1609 | 1.1609 | 1.1609 | 0.0 | 97.78 Neigh | 0.010489 | 0.010489 | 0.010489 | 0.0 | 0.88 Comm | 0.006158 | 0.006158 | 0.006158 | 0.0 | 0.52 Output | 0.000196 | 0.000196 | 0.000196 | 0.0 | 0.02 Modify | 0.00643 | 0.00643 | 0.00643 | 0.0 | 0.54 Other | | 0.003079 | | | 0.26 Nlocal: 880.000 ave 880 max 880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1538.00 ave 1538 max 1538 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: 15860.0 ave 15860 max 15860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15860 Ave neighs/atom = 18.022727 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:01