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_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0 0 0) to (28.296494 28.296494 28.296494) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.296494 28.296494 28.296494) create_atoms CPU = 0.000 seconds Initial system volume: 22656.7650870723 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_906654900816_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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8680.558 -8680.558 -8751.1375 -8751.1375 273.15 273.15 22656.765 22656.765 3327.3942 3327.3942 1000 -8607.0637 -8607.0637 -8677.2615 -8677.2615 271.67269 271.67269 22833.683 22833.683 2446.4597 2446.4597 Loop time of 9.18904 on 1 procs for 1000 steps with 2000 atoms Performance: 9.403 ns/day, 2.553 hours/ns, 108.825 timesteps/s, 217.651 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 | 9.0973 | 9.0973 | 9.0973 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019938 | 0.019938 | 0.019938 | 0.0 | 0.22 Output | 7.8849e-05 | 7.8849e-05 | 7.8849e-05 | 0.0 | 0.00 Modify | 0.064636 | 0.064636 | 0.064636 | 0.0 | 0.70 Other | | 0.007131 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180000 ave 180000 max 180000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180000 Ave neighs/atom = 90 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 275.563624918375, Press = 150.929800686203 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8607.0637 -8607.0637 -8677.2615 -8677.2615 271.67269 271.67269 22833.683 22833.683 2446.4597 2446.4597 2000 -8605.3512 -8605.3512 -8677.1885 -8677.1885 278.01779 278.01779 22862.561 22862.561 522.66558 522.66558 Loop time of 9.22435 on 1 procs for 1000 steps with 2000 atoms Performance: 9.367 ns/day, 2.562 hours/ns, 108.409 timesteps/s, 216.818 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 | 9.1323 | 9.1323 | 9.1323 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019588 | 0.019588 | 0.019588 | 0.0 | 0.21 Output | 6.6695e-05 | 6.6695e-05 | 6.6695e-05 | 0.0 | 0.00 Modify | 0.065689 | 0.065689 | 0.065689 | 0.0 | 0.71 Other | | 0.006722 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180171 ave 180171 max 180171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180171 Ave neighs/atom = 90.0855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.599791687285, Press = 9.05789126514506 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8605.3512 -8605.3512 -8677.1885 -8677.1885 278.01779 278.01779 22862.561 22862.561 522.66558 522.66558 3000 -8605.1924 -8605.1924 -8677.8911 -8677.8911 281.35175 281.35175 22867.002 22867.002 143.19506 143.19506 Loop time of 9.2397 on 1 procs for 1000 steps with 2000 atoms Performance: 9.351 ns/day, 2.567 hours/ns, 108.229 timesteps/s, 216.457 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 | 9.1392 | 9.1392 | 9.1392 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020137 | 0.020137 | 0.020137 | 0.0 | 0.22 Output | 7.3859e-05 | 7.3859e-05 | 7.3859e-05 | 0.0 | 0.00 Modify | 0.0722 | 0.0722 | 0.0722 | 0.0 | 0.78 Other | | 0.008118 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180068 ave 180068 max 180068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180068 Ave neighs/atom = 90.034 Neighbor list builds = 0 Dangerous builds = 0 22865.6382715243 LAMMPS calculation completed