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 -64.955474 0.0000000) to (32.475976 64.955474 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9669139 4.9669139 3.5225141 Created 682 atoms using lattice units in orthogonal box = (0.0000000 -64.955474 0.0000000) to (32.475976 64.955474 3.5225141) create_atoms CPU = 0.003 seconds 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9669139 4.9669139 3.5225141 Created 682 atoms using lattice units in orthogonal box = (0.0000000 -64.955474 0.0000000) to (32.475976 64.955474 3.5225141) create_atoms CPU = 0.002 seconds 682 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 = 8 32 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 6 atoms, new total = 1358 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 = 8 32 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) = 7.861 | 7.861 | 7.861 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5743.613 0 -5743.613 18129.859 56 0 -5808.9441 0 -5808.9441 -4458.8064 Loop time of 3.4011 on 1 procs for 56 steps with 1358 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 = -5743.61302209383 -5808.93844348705 -5808.94410421876 Force two-norm initial, final = 40.282339 0.25720592 Force max component initial, final = 8.8470103 0.045869550 Final line search alpha, max atom move = 1.0000000 0.045869550 Iterations, force evaluations = 56 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3402 | 3.3402 | 3.3402 | 0.0 | 98.21 Neigh | 0.015553 | 0.015553 | 0.015553 | 0.0 | 0.46 Comm | 0.027668 | 0.027668 | 0.027668 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01763 | | | 0.52 Nlocal: 1358.00 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12454.0 ave 12454 max 12454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136746.0 ave 136746 max 136746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136746 Ave neighs/atom = 100.69661 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.879 | 7.879 | 7.879 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -5808.9441 0 -5808.9441 -4458.8064 14861.433 69 0 -5809.8242 0 -5809.8242 -4664.9739 14873.467 Loop time of 0.568972 on 1 procs for 13 steps with 1358 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 = -5808.94410421876 -5809.82070077043 -5809.82419286059 Force two-norm initial, final = 107.89101 13.827120 Force max component initial, final = 95.855149 9.8667132 Final line search alpha, max atom move = 0.029127796 0.28739561 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55151 | 0.55151 | 0.55151 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01322 | | | 2.32 Nlocal: 1358.00 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12472.0 ave 12472 max 12472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137400.0 ave 137400 max 137400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137400 Ave neighs/atom = 101.17820 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 = 8 32 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) = 7.511 | 7.511 | 7.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5809.8242 0 -5809.8242 -4664.9739 Loop time of 6.185e-06 on 1 procs for 0 steps with 1358 atoms 194.0% 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 | | 6.185e-06 | | |100.00 Nlocal: 1358.00 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12526.0 ave 12526 max 12526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137744.0 ave 137744 max 137744 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 = 137744 Ave neighs/atom = 101.43152 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) = 7.511 | 7.511 | 7.511 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 -5809.8242 -5809.8242 32.138551 129.91095 3.5623794 -4664.9739 -4664.9739 -1051.8038 -11891.08 -1052.0383 2.2814137 168.72767 Loop time of 6.735e-06 on 1 procs for 0 steps with 1358 atoms 311.8% 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 | | 6.735e-06 | | |100.00 Nlocal: 1358.00 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12526.0 ave 12526 max 12526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137744.0 ave 137744 max 137744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275488.0 ave 275488 max 275488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275488 Ave neighs/atom = 202.86303 Neighbor list builds = 0 Dangerous builds = 0 1358 -5809.82419286059 eV 2.28141365016321 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04