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 -53.188797 0.0000000) to (37.610159 53.188797 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9384461 5.1322523 4.9815872 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -53.188797 0.0000000) to (37.610159 53.188797 4.9815872) create_atoms CPU = 0.003 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9384461 5.1322523 4.9815872 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -53.188797 0.0000000) to (37.610159 53.188797 4.9815872) create_atoms CPU = 0.002 seconds 916 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 = 10 26 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 0 atoms, new total = 1828 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 = 10 26 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) = 8.011 | 8.011 | 8.011 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7324.4424 0 -7324.4424 63381.557 264 0 -7878.9428 0 -7878.9428 5523.1651 Loop time of 12.7856 on 1 procs for 264 steps with 1828 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7324.44241824078 -7878.93511497385 -7878.94275686809 Force two-norm initial, final = 508.91410 0.30859790 Force max component initial, final = 85.789401 0.033079189 Final line search alpha, max atom move = 1.0000000 0.033079189 Iterations, force evaluations = 264 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.624 | 12.624 | 12.624 | 0.0 | 98.74 Neigh | 0.037151 | 0.037151 | 0.037151 | 0.0 | 0.29 Comm | 0.071599 | 0.071599 | 0.071599 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05298 | | | 0.41 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11242.0 ave 11242 max 11242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188548.0 ave 188548 max 188548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188548 Ave neighs/atom = 103.14442 Neighbor list builds = 4 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 : 264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes Step Temp E_pair E_mol TotEng Press Volume 264 0 -7878.9428 0 -7878.9428 5523.1651 19930.724 279 0 -7881.7752 0 -7881.7752 0.997802 19990.927 Loop time of 0.423781 on 1 procs for 15 steps with 1828 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 = -7878.94275686809 -7881.76995278903 -7881.77519215831 Force two-norm initial, final = 342.80904 1.4377216 Force max component initial, final = 328.70797 0.10870957 Final line search alpha, max atom move = 8.3255405e-05 9.0506592e-06 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41348 | 0.41348 | 0.41348 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015732 | 0.0015732 | 0.0015732 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008727 | | | 2.06 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11247.0 ave 11247 max 11247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188572.0 ave 188572 max 188572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188572 Ave neighs/atom = 103.15755 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 = 10 26 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) = 7.645 | 7.645 | 7.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7881.7752 0 -7881.7752 0.997802 Loop time of 2.217e-06 on 1 procs for 0 steps with 1828 atoms 180.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 2.217e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11285.0 ave 11285 max 11285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187406.0 ave 187406 max 187406 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 = 187406 Ave neighs/atom = 102.51969 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) = 7.645 | 7.645 | 7.645 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 -7881.7752 -7881.7752 38.159218 105.96688 4.9438276 0.997802 0.997802 -4.7251561 -0.92794621 8.6465083 2.3150841 6666.4393 Loop time of 2.765e-06 on 1 procs for 0 steps with 1828 atoms 289.3% 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 | | 2.765e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11285.0 ave 11285 max 11285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187406.0 ave 187406 max 187406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374812.0 ave 374812 max 374812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374812 Ave neighs/atom = 205.03939 Neighbor list builds = 0 Dangerous builds = 0 1828 -7881.77519215831 eV 2.31508411113784 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13