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 -32.013829 0.0000000) to (13.862395 32.013829 4.9010966) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6207982 4.0017286 4.9010966 Created 192 atoms using lattice units in orthogonal box = (0.0000000 -32.013829 0.0000000) to (13.862395 32.013829 4.9010966) create_atoms CPU = 0.001 seconds 192 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6207982 4.0017286 4.9010966 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -32.013829 0.0000000) to (13.862395 32.013829 4.9010966) create_atoms CPU = 0.000 seconds 204 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 = 4 16 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 = 396 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 = 4 16 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) = 7.094 | 7.094 | 7.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1060.9834 0 -1060.9834 184071.67 58 0 -1724.3273 0 -1724.3273 64507.042 Loop time of 0.461662 on 1 procs for 58 steps with 396 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 = -1060.98340529079 -1724.32559050487 -1724.32731318563 Force two-norm initial, final = 179.37275 0.14586183 Force max component initial, final = 52.568805 0.012258796 Final line search alpha, max atom move = 1.0000000 0.012258796 Iterations, force evaluations = 58 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45443 | 0.45443 | 0.45443 | 0.0 | 98.43 Neigh | 0.0019324 | 0.0019324 | 0.0019324 | 0.0 | 0.42 Comm | 0.0031463 | 0.0031463 | 0.0031463 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00215 | | | 0.47 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350.00 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37916.0 ave 37916 max 37916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37916 Ave neighs/atom = 95.747475 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) = 7.094 | 7.094 | 7.094 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1724.3273 0 -1724.3273 64507.042 4350.0989 90 0 -1729.0171 0 -1729.0171 240.34534 4479.802 Loop time of 0.172276 on 1 procs for 32 steps with 396 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 = -1724.32731318563 -1729.01682684119 -1729.01714255411 Force two-norm initial, final = 370.54372 2.1818948 Force max component initial, final = 347.94903 1.8313961 Final line search alpha, max atom move = 0.0048123072 0.0088132406 Iterations, force evaluations = 32 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16427 | 0.16427 | 0.16427 | 0.0 | 95.35 Neigh | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 1.14 Comm | 0.0012132 | 0.0012132 | 0.0012132 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004826 | | | 2.80 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390.00 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36060.0 ave 36060 max 36060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36060 Ave neighs/atom = 91.060606 Neighbor list builds = 1 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 = 4 17 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) = 6.726 | 6.726 | 6.726 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1729.0171 0 -1729.0171 240.34534 Loop time of 1.852e-06 on 1 procs for 0 steps with 396 atoms 162.0% 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 | | 1.852e-06 | | |100.00 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406.00 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35928.0 ave 35928 max 35928 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 = 35928 Ave neighs/atom = 90.727273 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) = 6.726 | 6.726 | 6.726 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 -1729.0171 -1729.0171 13.860737 66.000683 4.8969319 240.34534 240.34534 654.91042 277.66834 -211.54274 2.3705937 138.72976 Loop time of 1.442e-06 on 1 procs for 0 steps with 396 atoms 208.0% 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 | | 1.442e-06 | | |100.00 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406.00 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35928.0 ave 35928 max 35928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71856.0 ave 71856 max 71856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71856 Ave neighs/atom = 181.45455 Neighbor list builds = 0 Dangerous builds = 0 396 -1729.01714255411 eV 2.3705937392821 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00