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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6473074 3.6473074 3.6473074 Created orthogonal box = (0.0000000 -44.670210 0.0000000) to (6.3173217 44.670210 5.1580716) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3173217 5.9560280 5.1580716 Created 120 atoms using lattice units in orthogonal box = (0.0000000 -44.670210 0.0000000) to (6.3173217 44.670210 5.1580716) create_atoms CPU = 0.001 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3173217 5.9560280 5.1580716 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -44.670210 0.0000000) to (6.3173217 44.670210 5.1580716) create_atoms CPU = 0.000 seconds 122 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 3 34 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 242 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_473463498269_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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 3 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.298 | 4.298 | 4.298 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -617.36822 0 -617.36822 316286.67 63 0 -1000.9864 0 -1000.9864 17596.981 Loop time of 0.991092 on 1 procs for 63 steps with 242 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 = -617.368216476236 -1000.98546845422 -1000.98642868252 Force two-norm initial, final = 1189.6413 0.10698539 Force max component initial, final = 326.88597 0.021183835 Final line search alpha, max atom move = 1.0000000 0.021183835 Iterations, force evaluations = 63 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98682 | 0.98682 | 0.98682 | 0.0 | 99.57 Neigh | 0.00098554 | 0.00098554 | 0.00098554 | 0.0 | 0.10 Comm | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001571 | | | 0.16 Nlocal: 242.000 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1936.00 ave 1936 max 1936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13084.0 ave 13084 max 13084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13084 Ave neighs/atom = 54.066116 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.298 | 4.298 | 4.298 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -1000.9864 0 -1000.9864 17596.981 2911.1752 72 0 -1001.2026 0 -1001.2026 -20.954826 2941.6952 Loop time of 0.116778 on 1 procs for 9 steps with 242 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 = -1000.98642868252 -1001.20253129687 -1001.20262693384 Force two-norm initial, final = 58.038013 0.28619379 Force max component initial, final = 45.356843 0.078211723 Final line search alpha, max atom move = 0.00095930279 7.5028724e-05 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11553 | 0.11553 | 0.11553 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020723 | 0.00020723 | 0.00020723 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00104 | | | 0.89 Nlocal: 242.000 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1958.00 ave 1958 max 1958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13056.0 ave 13056 max 13056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13056 Ave neighs/atom = 53.950413 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 3 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 3.930 | 3.930 | 3.930 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1001.2026 0 -1001.2026 -20.954826 Loop time of 1.619e-06 on 1 procs for 0 steps with 242 atoms 185.3% 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 | | 1.619e-06 | | |100.00 Nlocal: 242.000 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1958.00 ave 1958 max 1958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13036.0 ave 13036 max 13036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13036 Ave neighs/atom = 53.867769 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) = 3.930 | 3.930 | 3.930 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 -1001.2026 -1001.2026 6.3352506 90.049104 5.1564936 -20.954826 -20.954826 5.405308 -42.69932 -25.570465 2.4065551 153.21173 Loop time of 1.583e-06 on 1 procs for 0 steps with 242 atoms 189.5% 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 | | 1.583e-06 | | |100.00 Nlocal: 242.000 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1958.00 ave 1958 max 1958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6518.00 ave 6518 max 6518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13036.0 ave 13036 max 13036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13036 Ave neighs/atom = 53.867769 Neighbor list builds = 0 Dangerous builds = 0 242 -1001.20262693384 eV 2.40655513192766 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01