LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 7 Aug 2019 # Lattice spacing in x,y,z = 2.88865 2.88865 2.88865 Created orthogonal box = (0 -38.3251 0) to (13.5489 38.3251 4.08516) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92689 4.3548 4.08516 Created 177 atoms create_atoms CPU = 0.000261068 secs 177 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92689 4.3548 4.08516 Created 177 atoms create_atoms CPU = 0.00011301 secs 177 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 = 6 29 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 3 atoms, new total = 351 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 = 6 29 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) = 4.301 | 4.301 | 4.301 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1431.5182 0 -1431.5182 21150.282 28 0 -1458.087 0 -1458.087 3092.2724 Loop time of 0.426208 on 1 procs for 28 steps with 351 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1431.51817639 -1458.08588458 -1458.08700176 Force two-norm initial, final = 56.9203 0.122418 Force max component initial, final = 16.8779 0.0259162 Final line search alpha, max atom move = 1 0.0259162 Iterations, force evaluations = 28 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42491 | 0.42491 | 0.42491 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005622 | | | 0.13 Nlocal: 351 ave 351 max 351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20188 ave 20188 max 20188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20188 Ave neighs/atom = 57.5157 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.301 | 4.301 | 4.301 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1458.087 0 -1458.087 3092.2724 4242.5623 29 0 -1458.0877 0 -1458.0877 3998.5657 4240.3597 Loop time of 0.029331 on 1 procs for 1 steps with 351 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1458.08700176 -1458.08700176 -1458.08772153 Force two-norm initial, final = 3.91077 0.201183 Force max component initial, final = 2.91021 0.121707 Final line search alpha, max atom move = 0.000343618 4.18206e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029165 | 0.029165 | 0.029165 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001209 | | | 0.41 Nlocal: 351 ave 351 max 351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20174 ave 20174 max 20174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20174 Ave neighs/atom = 57.4758 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 = 6 29 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) = 3.933 | 3.933 | 3.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1458.0877 0 -1458.0877 3998.5657 Loop time of 9.53674e-07 on 1 procs for 0 steps with 351 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 351 ave 351 max 351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20174 ave 20174 max 20174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20174 Ave neighs/atom = 57.4758 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) = 3.933 | 3.933 | 3.933 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 -1458.0877 -1458.0877 13.545623 76.650209 4.0840435 3998.5657 3998.5657 45.974323 11989.408 -39.685387 2.2760764 269.85693 Loop time of 9.53674e-07 on 1 procs for 0 steps with 351 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 351 ave 351 max 351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2148 ave 2148 max 2148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10087 ave 10087 max 10087 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20174 ave 20174 max 20174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20174 Ave neighs/atom = 57.4758 Neighbor list builds = 0 Dangerous builds = 0 351 -1458.08772152573 eV 2.27607641654625 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00