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 -40.470606 0.0000000) to (28.617040 40.470606 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3359151 5.5187190 4.9815872 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -40.470606 0.0000000) to (28.617040 40.470606 4.9815872) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3359151 5.5187190 4.9815872 Created 532 atoms using lattice units in orthogonal box = (0.0000000 -40.470606 0.0000000) to (28.617040 40.470606 4.9815872) create_atoms CPU = 0.001 seconds 532 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 = 7 20 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 = 1060 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 = 7 20 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) = 7.723 | 7.723 | 7.723 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4248.4397 0 -4248.4397 78168.372 181 0 -4557.9352 0 -4557.9352 8223.928 Loop time of 4.92086 on 1 procs for 181 steps with 1060 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4248.43974243906 -4557.930717685 -4557.93524853656 Force two-norm initial, final = 351.20350 0.23646762 Force max component initial, final = 59.791971 0.029893405 Final line search alpha, max atom move = 1.0000000 0.029893405 Iterations, force evaluations = 181 343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8526 | 4.8526 | 4.8526 | 0.0 | 98.61 Neigh | 0.017762 | 0.017762 | 0.017762 | 0.0 | 0.36 Comm | 0.028999 | 0.028999 | 0.028999 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02152 | | | 0.44 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543.00 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109944.0 ave 109944 max 109944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109944 Ave neighs/atom = 103.72075 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 : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.724 | 7.724 | 7.724 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181 0 -4557.9352 0 -4557.9352 8223.928 11538.84 193 0 -4559.1627 0 -4559.1627 2.8519123 11590.716 Loop time of 0.187689 on 1 procs for 12 steps with 1060 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 = -4557.93524853655 -4559.15946598998 -4559.16272352816 Force two-norm initial, final = 187.28379 2.0275291 Force max component initial, final = 164.63519 1.1113418 Final line search alpha, max atom move = 0.00015872223 0.00017639465 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18319 | 0.18319 | 0.18319 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007932 | 0.0007932 | 0.0007932 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003706 | | | 1.97 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524.00 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109984.0 ave 109984 max 109984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109984 Ave neighs/atom = 103.75849 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 = 7 20 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) = 7.356 | 7.356 | 7.356 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4559.1627 0 -4559.1627 2.8519123 Loop time of 2.145e-06 on 1 procs for 0 steps with 1060 atoms 186.5% 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 | | 2.145e-06 | | |100.00 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7571.00 ave 7571 max 7571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109704.0 ave 109704 max 109704 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 = 109704 Ave neighs/atom = 103.49434 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) = 7.356 | 7.356 | 7.356 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 -4559.1627 -4559.1627 28.646685 81.88691 4.9410745 2.8519123 2.8519123 -105.77388 -38.04106 152.37068 2.290064 3790.0131 Loop time of 1.908e-06 on 1 procs for 0 steps with 1060 atoms 262.1% 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 | | 1.908e-06 | | |100.00 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7571.00 ave 7571 max 7571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109704.0 ave 109704 max 109704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219408.0 ave 219408 max 219408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219408 Ave neighs/atom = 206.98868 Neighbor list builds = 0 Dangerous builds = 0 1060 -4559.16272352816 eV 2.2900640472223 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05