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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0 0 0) to (28.886457 28.886457 28.886457) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.886457 28.886457 28.886457) create_atoms CPU = 0.000 seconds Initial system volume: 24103.6509936065 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_473463498269_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: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/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) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8271.2334 -8271.2334 -8357.3164 -8357.3164 333.15 333.15 24103.651 24103.651 3814.6256 3814.6256 1000 -8193.3262 -8193.3262 -8276.0573 -8276.0573 320.17799 320.17799 24145.84 24145.84 -2731.5027 -2731.5027 Loop time of 38.5502 on 1 procs for 1000 steps with 2000 atoms Performance: 2.241 ns/day, 10.708 hours/ns, 25.940 timesteps/s, 51.880 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.469 | 38.469 | 38.469 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012003 | 0.012003 | 0.012003 | 0.0 | 0.03 Output | 0.00010428 | 0.00010428 | 0.00010428 | 0.0 | 0.00 Modify | 0.063291 | 0.063291 | 0.063291 | 0.0 | 0.16 Other | | 0.005819 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60094343137, Press = -171.085806288811 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8193.3262 -8193.3262 -8276.0573 -8276.0573 320.17799 320.17799 24145.84 24145.84 -2731.5027 -2731.5027 2000 -8195.1407 -8195.1407 -8279.3593 -8279.3593 325.93476 325.93476 24129.692 24129.692 -1164.6335 -1164.6335 Loop time of 53.1794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.625 ns/day, 14.772 hours/ns, 18.804 timesteps/s, 37.609 katom-step/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.075 | 53.075 | 53.075 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012355 | 0.012355 | 0.012355 | 0.0 | 0.02 Output | 7.1544e-05 | 7.1544e-05 | 7.1544e-05 | 0.0 | 0.00 Modify | 0.086512 | 0.086512 | 0.086512 | 0.0 | 0.16 Other | | 0.005678 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377641344663, Press = -5.76805143693223 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8195.1407 -8195.1407 -8279.3593 -8279.3593 325.93476 325.93476 24129.692 24129.692 -1164.6335 -1164.6335 3000 -8188.4408 -8188.4408 -8273.6031 -8273.6031 329.58669 329.58669 24095.634 24095.634 1470.7743 1470.7743 Loop time of 47.2802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.827 ns/day, 13.133 hours/ns, 21.151 timesteps/s, 42.301 katom-step/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.168 | 47.168 | 47.168 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012026 | 0.012026 | 0.012026 | 0.0 | 0.03 Output | 7.2537e-05 | 7.2537e-05 | 7.2537e-05 | 0.0 | 0.00 Modify | 0.095189 | 0.095189 | 0.095189 | 0.0 | 0.20 Other | | 0.005393 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 24111.1863043476 LAMMPS calculation completed