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 -37.539542 0.0000000) to (22.988181 37.539542 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1796692 4.2658570 4.6207982 Created 525 atoms using lattice units in orthogonal box = (0.0000000 -37.539542 0.0000000) to (22.988181 37.539542 6.9311973) create_atoms CPU = 0.001 seconds 525 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1796692 4.2658570 4.6207982 Created 531 atoms using lattice units in orthogonal box = (0.0000000 -37.539542 0.0000000) to (22.988181 37.539542 6.9311973) create_atoms CPU = 0.001 seconds 531 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 19 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 1 atoms, new total = 1055 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 19 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) = 7.377 | 7.377 | 7.377 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3916.8419 0 -3916.8419 51673.283 78 0 -4587.3762 0 -4587.3762 3840.5736 Loop time of 1.45485 on 1 procs for 78 steps with 1055 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 = -3916.8419172968 -4587.37256797632 -4587.37624149826 Force two-norm initial, final = 191.54178 0.20264875 Force max component initial, final = 34.286967 0.052858853 Final line search alpha, max atom move = 1.0000000 0.052858853 Iterations, force evaluations = 78 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4187 | 1.4187 | 1.4187 | 0.0 | 97.52 Neigh | 0.020891 | 0.020891 | 0.020891 | 0.0 | 1.44 Comm | 0.0079204 | 0.0079204 | 0.0079204 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007296 | | | 0.50 Nlocal: 1055.00 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6317.00 ave 6317 max 6317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95884.0 ave 95884 max 95884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95884 Ave neighs/atom = 90.885308 Neighbor list builds = 4 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.377 | 7.377 | 7.377 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -4587.3762 0 -4587.3762 3840.5736 11962.772 82 0 -4587.4584 0 -4587.4584 -38.01578 11988.838 Loop time of 0.0852178 on 1 procs for 4 steps with 1055 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 = -4587.37624149825 -4587.45826822404 -4587.45839979281 Force two-norm initial, final = 63.228090 0.92579935 Force max component initial, final = 60.449241 0.77155101 Final line search alpha, max atom move = 0.00048500648 0.00037420724 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083189 | 0.083189 | 0.083189 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037879 | 0.00037879 | 0.00037879 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00165 | | | 1.94 Nlocal: 1055.00 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341.00 ave 6341 max 6341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95847.0 ave 95847 max 95847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95847 Ave neighs/atom = 90.850237 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 = 6 19 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) = 7.009 | 7.009 | 7.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4587.4584 0 -4587.4584 -38.01578 Loop time of 1.731e-06 on 1 procs for 0 steps with 1055 atoms 231.1% 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 | | 1.731e-06 | | |100.00 Nlocal: 1055.00 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344.00 ave 6344 max 6344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95798.0 ave 95798 max 95798 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 = 95798 Ave neighs/atom = 90.803791 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) = 7.009 | 7.009 | 7.009 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 -4587.4584 -4587.4584 22.982338 75.296554 6.9279984 -38.01578 -38.01578 -103.08311 -43.102439 32.138208 2.2064631 771.17648 Loop time of 1.732e-06 on 1 procs for 0 steps with 1055 atoms 230.9% 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 | | 1.732e-06 | | |100.00 Nlocal: 1055.00 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344.00 ave 6344 max 6344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95798.0 ave 95798 max 95798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191596.0 ave 191596 max 191596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191596 Ave neighs/atom = 181.60758 Neighbor list builds = 0 Dangerous builds = 0 1055 -4587.45839979281 eV 2.20646314676863 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01