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 -49.010966 0.0000000) to (20.008643 49.010966 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8020743 4.2476170 4.6207982 Created 600 atoms using lattice units in orthogonal box = (0.0000000 -49.010966 0.0000000) to (20.008643 49.010966 6.9311973) create_atoms CPU = 0.001 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8020743 4.2476170 4.6207982 Created 602 atoms using lattice units in orthogonal box = (0.0000000 -49.010966 0.0000000) to (20.008643 49.010966 6.9311973) create_atoms CPU = 0.001 seconds 602 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 = 5 24 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 = 1202 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 = 5 24 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) = 7.856 | 7.856 | 7.856 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4888.6957 0 -4888.6957 57347.128 58 0 -5232.7256 0 -5232.7256 6983.5214 Loop time of 1.53742 on 1 procs for 58 steps with 1202 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 = -4888.69572157344 -5232.72051193039 -5232.72563396175 Force two-norm initial, final = 334.64243 0.24678251 Force max component initial, final = 79.056806 0.046059531 Final line search alpha, max atom move = 1.0000000 0.046059531 Iterations, force evaluations = 58 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.517 | 1.517 | 1.517 | 0.0 | 98.68 Neigh | 0.0060539 | 0.0060539 | 0.0060539 | 0.0 | 0.39 Comm | 0.0077186 | 0.0077186 | 0.0077186 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006595 | | | 0.43 Nlocal: 1202.00 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7316.00 ave 7316 max 7316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109584.0 ave 109584 max 109584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109584 Ave neighs/atom = 91.168053 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) = 7.856 | 7.856 | 7.856 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -5232.7256 0 -5232.7256 6983.5214 13594.059 63 0 -5232.9635 0 -5232.9635 236.00822 13644.485 Loop time of 0.098387 on 1 procs for 5 steps with 1202 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 = -5232.72563396174 -5232.9616099818 -5232.96348604428 Force two-norm initial, final = 123.67118 4.0161410 Force max component initial, final = 115.59294 3.5656631 Final line search alpha, max atom move = 0.00015007667 0.00053512284 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096118 | 0.096118 | 0.096118 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041213 | 0.00041213 | 0.00041213 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001857 | | | 1.89 Nlocal: 1202.00 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7329.00 ave 7329 max 7329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109394.0 ave 109394 max 109394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109394 Ave neighs/atom = 91.009983 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 = 5 25 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) = 7.488 | 7.488 | 7.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5232.9635 0 -5232.9635 236.00822 Loop time of 2.41e-06 on 1 procs for 0 steps with 1202 atoms 166.0% 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 | | 2.41e-06 | | |100.00 Nlocal: 1202.00 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7303.00 ave 7303 max 7303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250.0 ave 109250 max 109250 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 = 109250 Ave neighs/atom = 90.890183 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) = 7.488 | 7.488 | 7.488 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 -5232.9635 -5232.9635 20.006913 98.430996 6.9285954 236.00822 236.00822 186.77609 420.43816 100.8104 2.2092727 646.70461 Loop time of 2.601e-06 on 1 procs for 0 steps with 1202 atoms 230.7% 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 | | 2.601e-06 | | |100.00 Nlocal: 1202.00 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7303.00 ave 7303 max 7303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109250.0 ave 109250 max 109250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218500.0 ave 218500 max 218500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218500 Ave neighs/atom = 181.78037 Neighbor list builds = 0 Dangerous builds = 0 1202 -5232.96348604429 eV 2.20927266805214 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01