LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task 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 30 Jul 2021 # Lattice spacing in x,y,z = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -38.587209 0.0000000) to (7.8765810 38.587209 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7259486 5.1449612 5.7522415 Created 240 atoms using lattice units in orthogonal box = (0.0000000 -38.587209 0.0000000) to (7.8765810 38.587209 8.6283622) create_atoms CPU = 0.001 seconds 240 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7259486 5.1449612 5.7522415 Created 242 atoms using lattice units in orthogonal box = (0.0000000 -38.587209 0.0000000) to (7.8765810 38.587209 8.6283622) create_atoms CPU = 0.001 seconds 242 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 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 = 2 19 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 2 atoms, new total = 480 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 2 19 3 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 cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.251 | 7.251 | 7.251 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1833.4746 0 -1833.4746 45835.933 79 0 -2059.9969 0 -2059.9969 14287.841 Loop time of 0.949394 on 1 procs for 79 steps with 480 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1833.47458902152 -2059.99519922025 -2059.99692356791 Force two-norm initial, final = 198.00303 0.13283872 Force max component initial, final = 62.534116 0.012285937 Final line search alpha, max atom move = 1.0000000 0.012285937 Iterations, force evaluations = 79 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9373 | 0.9373 | 0.9373 | 0.0 | 98.73 Neigh | 0.0028389 | 0.0028389 | 0.0028389 | 0.0 | 0.30 Comm | 0.0053581 | 0.0053581 | 0.0053581 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003901 | | | 0.41 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686.00 ave 4686 max 4686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50250.0 ave 50250 max 50250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50250 Ave neighs/atom = 104.68750 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.251 | 7.251 | 7.251 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -2059.9969 0 -2059.9969 14287.841 5244.9273 94 0 -2061.1076 0 -2061.1076 97.874108 5287.856 Loop time of 0.108205 on 1 procs for 15 steps with 480 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2059.99692356791 -2061.10625164988 -2061.10756126303 Force two-norm initial, final = 132.86076 1.8241566 Force max component initial, final = 113.40489 1.0062479 Final line search alpha, max atom move = 0.00044073088 0.00044348451 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10249 | 0.10249 | 0.10249 | 0.0 | 94.72 Neigh | 0.0025328 | 0.0025328 | 0.0025328 | 0.0 | 2.34 Comm | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002535 | | | 2.34 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800.00 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50018.0 ave 50018 max 50018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50018 Ave neighs/atom = 104.20417 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 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 = 2 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy 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) = 6.883 | 6.883 | 6.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2061.1076 0 -2061.1076 97.874108 Loop time of 1.731e-06 on 1 procs for 0 steps with 480 atoms 173.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.731e-06 | | |100.00 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800.00 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50020.0 ave 50020 max 50020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50020 Ave neighs/atom = 104.20833 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.883 | 6.883 | 6.883 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2061.1076 -2061.1076 7.9152369 78.257044 8.5367442 97.874108 97.874108 -3.3185017 -4.7065918 301.64742 2.2751424 2168.3241 Loop time of 1.891e-06 on 1 procs for 0 steps with 480 atoms 158.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.891e-06 | | |100.00 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800.00 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50020.0 ave 50020 max 50020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100040.0 ave 100040 max 100040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100040 Ave neighs/atom = 208.41667 Neighbor list builds = 0 Dangerous builds = 0 480 -2061.10756126303 eV 2.27514243176928 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01