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 -42.562700 0.0000000) to (52.128449 42.562700 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9986184 5.2474562 5.7522415 Created 1748 atoms using lattice units in orthogonal box = (0.0000000 -42.562700 0.0000000) to (52.128449 42.562700 8.6283622) create_atoms CPU = 0.003 seconds 1748 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9986184 5.2474562 5.7522415 Created 1754 atoms using lattice units in orthogonal box = (0.0000000 -42.562700 0.0000000) to (52.128449 42.562700 8.6283622) create_atoms CPU = 0.002 seconds 1754 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 = 13 21 3 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 = 3502 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 = 13 21 3 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) = 9.329 | 9.329 | 9.329 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14634.02 0 -14634.02 32950.871 298 0 -15079.819 0 -15079.819 764.71514 Loop time of 26.6133 on 1 procs for 298 steps with 3502 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14634.0202455385 -15079.805510503 -15079.8192679423 Force two-norm initial, final = 332.04211 0.40014735 Force max component initial, final = 69.526212 0.084061098 Final line search alpha, max atom move = 0.85270812 0.071679580 Iterations, force evaluations = 298 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.328 | 26.328 | 26.328 | 0.0 | 98.93 Neigh | 0.11727 | 0.11727 | 0.11727 | 0.0 | 0.44 Comm | 0.073747 | 0.073747 | 0.073747 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09404 | | | 0.35 Nlocal: 3502.00 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12364.0 ave 12364 max 12364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360588.0 ave 360588 max 360588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360588 Ave neighs/atom = 102.96630 Neighbor list builds = 6 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 : 298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.329 | 9.329 | 9.329 Mbytes Step Temp E_pair E_mol TotEng Press Volume 298 0 -15079.819 0 -15079.819 764.71514 38287.969 306 0 -15082.073 0 -15082.073 29.995772 38311.08 Loop time of 0.506655 on 1 procs for 8 steps with 3502 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 = -15079.8192679423 -15082.0724964987 -15082.0728687502 Force two-norm initial, final = 494.04961 2.4533205 Force max component initial, final = 348.14965 1.3208203 Final line search alpha, max atom move = 0.00024798473 0.00032754326 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49876 | 0.49876 | 0.49876 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006888 | | | 1.36 Nlocal: 3502.00 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12352.0 ave 12352 max 12352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360770.0 ave 360770 max 360770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360770 Ave neighs/atom = 103.01828 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 = 13 21 3 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) = 8.959 | 8.959 | 8.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15082.073 0 -15082.073 29.995772 Loop time of 1.958e-06 on 1 procs for 0 steps with 3502 atoms 204.3% 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 | | 1.958e-06 | | |100.00 Nlocal: 3502.00 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12386.0 ave 12386 max 12386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 359916.0 ave 359916 max 359916 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 = 359916 Ave neighs/atom = 102.77441 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) = 8.959 | 8.959 | 8.959 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 -15082.073 -15082.073 52.152387 85.684397 8.5733087 29.995772 29.995772 55.262317 14.900606 19.824395 2.2290055 14017.407 Loop time of 2.362e-06 on 1 procs for 0 steps with 3502 atoms 254.0% 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 | | 2.362e-06 | | |100.00 Nlocal: 3502.00 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12386.0 ave 12386 max 12386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 359916.0 ave 359916 max 359916 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 719832.0 ave 719832 max 719832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719832 Ave neighs/atom = 205.54883 Neighbor list builds = 0 Dangerous builds = 0 3502 -15082.0728687502 eV 2.22900553741076 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:27