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 -41.082743 0.0000000) to (20.539610 41.082743 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8328495 4.8328495 3.5225141 Created 274 atoms using lattice units in orthogonal box = (0.0000000 -41.082743 0.0000000) to (20.539610 41.082743 3.5225141) create_atoms CPU = 0.002 seconds 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8328495 4.8328495 3.5225141 Created 274 atoms using lattice units in orthogonal box = (0.0000000 -41.082743 0.0000000) to (20.539610 41.082743 3.5225141) create_atoms CPU = 0.001 seconds 274 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 21 1 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 8 atoms, new total = 540 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 21 1 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) = 7.148 | 7.148 | 7.148 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2283.4175 0 -2283.4175 11057.963 27 0 -2303.7502 0 -2303.7502 -6786.3291 Loop time of 0.652998 on 1 procs for 27 steps with 540 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2283.41750347635 -2303.7480061169 -2303.7502204831 Force two-norm initial, final = 29.224292 0.15669458 Force max component initial, final = 9.1310212 0.042475380 Final line search alpha, max atom move = 1.0000000 0.042475380 Iterations, force evaluations = 27 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64253 | 0.64253 | 0.64253 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060226 | 0.0060226 | 0.0060226 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004444 | | | 0.68 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5901.00 ave 5901 max 5901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53848.0 ave 53848 max 53848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53848 Ave neighs/atom = 99.718519 Neighbor list builds = 0 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.148 | 7.148 | 7.148 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -2303.7502 0 -2303.7502 -6786.3291 5944.7607 47 0 -2304.2482 0 -2304.2482 -5525.3416 5935.4608 Loop time of 0.348372 on 1 procs for 20 steps with 540 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2303.7502204831 -2304.24721948093 -2304.24818934086 Force two-norm initial, final = 44.899376 0.86355927 Force max component initial, final = 41.167352 0.44035613 Final line search alpha, max atom move = 0.00053227112 0.00023438885 Iterations, force evaluations = 20 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33584 | 0.33584 | 0.33584 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029693 | 0.0029693 | 0.0029693 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009568 | | | 2.75 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5901.00 ave 5901 max 5901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54492.0 ave 54492 max 54492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54492 Ave neighs/atom = 100.91111 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 = 5 21 1 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) = 6.778 | 6.778 | 6.778 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2304.2482 0 -2304.2482 -5525.3416 Loop time of 6.325e-06 on 1 procs for 0 steps with 540 atoms 189.7% 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 | | 6.325e-06 | | |100.00 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5901.00 ave 5901 max 5901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55254.0 ave 55254 max 55254 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 = 55254 Ave neighs/atom = 102.32222 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) = 6.778 | 6.778 | 6.778 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 -2304.2482 -2304.2482 20.233814 82.165487 3.5701566 -5525.3416 -5525.3416 117.09693 -16736.049 42.927414 2.265135 276.93448 Loop time of 6.916e-06 on 1 procs for 0 steps with 540 atoms 289.2% 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 | | 6.916e-06 | | |100.00 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5901.00 ave 5901 max 5901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55254.0 ave 55254 max 55254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110508.0 ave 110508 max 110508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110508 Ave neighs/atom = 204.64444 Neighbor list builds = 0 Dangerous builds = 0 540 -2304.24818934087 eV 2.26513499191273 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01