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 = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 -37.542371 0.0000000) to (22.988181 37.542371 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1796692 4.2658570 4.6207982 Created 531 atoms using lattice units in orthogonal box = (0.0000000 -37.542371 0.0000000) to (22.988181 37.542371 6.9311973) create_atoms CPU = 0.001 seconds 531 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1796692 4.2658570 4.6207982 Created 531 atoms using lattice units in orthogonal box = (0.0000000 -37.542371 0.0000000) to (22.988181 37.542371 6.9311973) create_atoms CPU = 0.001 seconds 531 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 = 6 19 2 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 10 atoms, new total = 1052 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 = 6 19 2 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) = 7.387 | 7.387 | 7.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4461.6614 0 -4461.6614 34383.162 52 0 -4574.1859 0 -4574.1859 -1681.3877 Loop time of 0.937889 on 1 procs for 52 steps with 1052 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 = -4461.66139935883 -4574.18148540896 -4574.18588518707 Force two-norm initial, final = 194.39355 0.21036853 Force max component initial, final = 35.177655 0.035289371 Final line search alpha, max atom move = 1.0000000 0.035289371 Iterations, force evaluations = 52 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91027 | 0.91027 | 0.91027 | 0.0 | 97.06 Neigh | 0.017472 | 0.017472 | 0.017472 | 0.0 | 1.86 Comm | 0.0054272 | 0.0054272 | 0.0054272 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004715 | | | 0.50 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6348.00 ave 6348 max 6348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95495.0 ave 95495 max 95495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95495 Ave neighs/atom = 90.774715 Neighbor list builds = 3 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -4574.1859 0 -4574.1859 -1681.3877 11963.674 54 0 -4574.192 0 -4574.192 -355.44423 11953.393 Loop time of 0.065157 on 1 procs for 2 steps with 1052 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 = -4574.18588518708 -4574.19182336008 -4574.1920017658 Force two-norm initial, final = 17.582140 0.26475815 Force max component initial, final = 15.638515 0.11681705 Final line search alpha, max atom move = 0.00054700569 6.3899594e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063614 | 0.063614 | 0.063614 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028248 | 0.00028248 | 0.00028248 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001261 | | | 1.94 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6345.00 ave 6345 max 6345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95521.0 ave 95521 max 95521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95521 Ave neighs/atom = 90.799430 Neighbor list builds = 0 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 = 6 19 2 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) = 7.018 | 7.018 | 7.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4574.192 0 -4574.192 -355.44423 Loop time of 1.638e-06 on 1 procs for 0 steps with 1052 atoms 122.1% 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 | | 1.638e-06 | | |100.00 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6345.00 ave 6345 max 6345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95534.0 ave 95534 max 95534 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 = 95534 Ave neighs/atom = 90.811787 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) = 7.018 | 7.018 | 7.018 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 -4574.192 -4574.192 22.98406 75.084743 6.9264827 -355.44423 -355.44423 -13.500391 -1037.1854 -15.646957 2.2254731 799.84573 Loop time of 2.395e-06 on 1 procs for 0 steps with 1052 atoms 208.8% 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 | | 2.395e-06 | | |100.00 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6345.00 ave 6345 max 6345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95534.0 ave 95534 max 95534 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191068.0 ave 191068 max 191068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191068 Ave neighs/atom = 181.62357 Neighbor list builds = 0 Dangerous builds = 0 1052 -4574.1920017658 eV 2.22547308103244 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01