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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 4.0469996 4.0469996 4.0469996 Created orthogonal box = (0 0 0) to (40.469996 40.469996 40.469996) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.469996 40.469996 40.469996) create_atoms CPU = 0.001 seconds Initial system volume: 66282.5901451204 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_871795249052_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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13266.129 -13266.129 -13428 -13428 313.15 313.15 66282.59 66282.59 2608.4896 2608.4896 1000 -13105.262 -13105.262 -13268.818 -13268.818 316.40919 316.40919 67476.149 67476.149 1714.2791 1714.2791 Loop time of 50.1621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.934 hours/ns, 19.935 timesteps/s, 79.741 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.961 | 49.961 | 49.961 | 0.0 | 99.60 Neigh | 0.012203 | 0.012203 | 0.012203 | 0.0 | 0.02 Comm | 0.026896 | 0.026896 | 0.026896 | 0.0 | 0.05 Output | 0.00015245 | 0.00015245 | 0.00015245 | 0.0 | 0.00 Modify | 0.14321 | 0.14321 | 0.14321 | 0.0 | 0.29 Other | | 0.01873 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165558 ave 165558 max 165558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331116 ave 331116 max 331116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331116 Ave neighs/atom = 82.779 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 315.270006790996, Press = 27.7084230125645 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13105.262 -13105.262 -13268.818 -13268.818 316.40919 316.40919 67476.149 67476.149 1714.2791 1714.2791 2000 -13097.952 -13097.952 -13259.124 -13259.124 311.79971 311.79971 67614.237 67614.237 947.15168 947.15168 Loop time of 53.0024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.723 hours/ns, 18.867 timesteps/s, 75.468 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 | 52.801 | 52.801 | 52.801 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028072 | 0.028072 | 0.028072 | 0.0 | 0.05 Output | 9.3866e-05 | 9.3866e-05 | 9.3866e-05 | 0.0 | 0.00 Modify | 0.15389 | 0.15389 | 0.15389 | 0.0 | 0.29 Other | | 0.01891 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165954 ave 165954 max 165954 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331908 ave 331908 max 331908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331908 Ave neighs/atom = 82.977 Neighbor list builds = 0 Dangerous builds = 0 67696.3323904956 LAMMPS calculation completed d