LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.5567173 3.5567173 3.5567173 Created orthogonal box = (0 0 0) to (35.567173 35.567173 35.567173) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.567173 35.567173 35.567173) create_atoms CPU = 0.001 seconds Reading airebo potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX5kV1eC/CH.airebo with DATE: 2011-10-25 Initial system volume: 44993.3187188451 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_069621990420_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 59.29 | 59.29 | 59.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -59382.787 -59382.787 -59644.532 -59644.532 253.15 253.15 44993.319 44993.319 6214.008 6214.008 1000 -59109.807 -59109.807 -59374.985 -59374.985 256.47059 256.47059 45264.626 45264.626 -2603.354 -2603.354 Loop time of 339.593 on 1 procs for 1000 steps with 8000 atoms Performance: 0.254 ns/day, 94.331 hours/ns, 2.945 timesteps/s, 23.558 katom-step/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 | 339.15 | 339.15 | 339.15 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11686 | 0.11686 | 0.11686 | 0.0 | 0.03 Output | 0.00029827 | 0.00029827 | 0.00029827 | 0.0 | 0.00 Modify | 0.28416 | 0.28416 | 0.28416 | 0.0 | 0.08 Other | | 0.04193 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0896e+07 ave 1.0896e+07 max 1.0896e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10896000 Ave neighs/atom = 1362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.305950671722, Press = -115.47078157477 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 59.29 | 59.29 | 59.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -59109.807 -59109.807 -59374.985 -59374.985 256.47059 256.47059 45264.626 45264.626 -2603.354 -2603.354 2000 -59107.057 -59107.057 -59369.604 -59369.604 253.92572 253.92572 45230.091 45230.091 989.19109 989.19109 Loop time of 332.413 on 1 procs for 1000 steps with 8000 atoms Performance: 0.260 ns/day, 92.337 hours/ns, 3.008 timesteps/s, 24.066 katom-step/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 | 331.99 | 331.99 | 331.99 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1091 | 0.1091 | 0.1091 | 0.0 | 0.03 Output | 9.3586e-05 | 9.3586e-05 | 9.3586e-05 | 0.0 | 0.00 Modify | 0.27711 | 0.27711 | 0.27711 | 0.0 | 0.08 Other | | 0.03848 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.08368e+07 ave 1.08368e+07 max 1.08368e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10836842 Ave neighs/atom = 1354.6053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387791045562, Press = -5.39902469505833 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 59.29 | 59.29 | 59.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -59107.057 -59107.057 -59369.604 -59369.604 253.92572 253.92572 45230.091 45230.091 989.19109 989.19109 3000 -59109.774 -59109.774 -59377.565 -59377.565 258.99724 258.99724 45234.962 45234.962 267.34665 267.34665 Loop time of 334.549 on 1 procs for 1000 steps with 8000 atoms Performance: 0.258 ns/day, 92.930 hours/ns, 2.989 timesteps/s, 23.913 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.13 | 334.13 | 334.13 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10682 | 0.10682 | 0.10682 | 0.0 | 0.03 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.26856 | 0.26856 | 0.26856 | 0.0 | 0.08 Other | | 0.03882 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.08415e+07 ave 1.08415e+07 max 1.08415e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10841476 Ave neighs/atom = 1355.1845 Neighbor list builds = 0 Dangerous builds = 0 45238.2246233962 LAMMPS calculation completed