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 -28.859705 0.0000000) to (24.990787 28.859705 4.9010966) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4855259 4.4395193 4.9010966 Created 318 atoms using lattice units in orthogonal box = (0.0000000 -28.859705 0.0000000) to (24.990787 28.859705 4.9010966) create_atoms CPU = 0.003 seconds 318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4855259 4.4395193 4.9010966 Created 315 atoms using lattice units in orthogonal box = (0.0000000 -28.859705 0.0000000) to (24.990787 28.859705 4.9010966) create_atoms CPU = 0.002 seconds 315 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 15 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 9 atoms, new total = 624 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 15 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) = 7.160 | 7.160 | 7.160 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2658.865 0 -2658.865 33258.139 58 0 -2709.0138 0 -2709.0138 2272.7514 Loop time of 2.0244 on 1 procs for 58 steps with 624 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 = -2658.86504044434 -2709.01137812681 -2709.01375139595 Force two-norm initial, final = 78.479077 0.15986699 Force max component initial, final = 19.137096 0.021170272 Final line search alpha, max atom move = 1.0000000 0.021170272 Iterations, force evaluations = 58 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9913 | 1.9913 | 1.9913 | 0.0 | 98.36 Neigh | 0.0066051 | 0.0066051 | 0.0066051 | 0.0 | 0.33 Comm | 0.0148 | 0.0148 | 0.0148 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01173 | | | 0.58 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5105.00 ave 5105 max 5105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57132.0 ave 57132 max 57132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57132 Ave neighs/atom = 91.557692 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.160 | 7.160 | 7.160 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -2709.0138 0 -2709.0138 2272.7514 7069.6039 60 0 -2709.0202 0 -2709.0202 240.81943 7078.36 Loop time of 0.0895438 on 1 procs for 2 steps with 624 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 = -2709.01375139595 -2709.02017868126 -2709.02018917824 Force two-norm initial, final = 14.937215 0.20979833 Force max component initial, final = 11.186749 0.12683492 Final line search alpha, max atom move = 0.0038243116 0.00048505624 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087029 | 0.087029 | 0.087029 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001914 | | | 2.14 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5102.00 ave 5102 max 5102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57310.0 ave 57310 max 57310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57310 Ave neighs/atom = 91.842949 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 15 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) = 6.792 | 6.792 | 6.792 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2709.0202 0 -2709.0202 240.81943 Loop time of 8.97e-06 on 1 procs for 0 steps with 624 atoms 156.1% 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 | | 8.97e-06 | | |100.00 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5102.00 ave 5102 max 5102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57282.0 ave 57282 max 57282 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 = 57282 Ave neighs/atom = 91.798077 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) = 6.792 | 6.792 | 6.792 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 -2709.0202 -2709.0202 25.006121 57.71941 4.9041578 240.81943 240.81943 -28.726514 756.7899 -5.6051083 2.2291439 498.8771 Loop time of 6.715e-06 on 1 procs for 0 steps with 624 atoms 208.5% 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 | | 6.715e-06 | | |100.00 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5102.00 ave 5102 max 5102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57282.0 ave 57282 max 57282 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114564.0 ave 114564 max 114564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114564 Ave neighs/atom = 183.59615 Neighbor list builds = 0 Dangerous builds = 0 624 -2709.02018917824 eV 2.22914386285212 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02