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 -39.7152 0) to (10.8083 39.7152 7.07571) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63214 4.41248 4.71714 Created 254 atoms create_atoms CPU = 0.00020504 secs 254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63214 4.41248 4.71714 Created 254 atoms create_atoms CPU = 9.08375e-05 secs 254 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 = 5 30 3 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 4 atoms, new total = 504 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 = 5 30 3 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) = 4.332 | 4.332 | 4.332 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2044.4244 0 -2044.4244 29963.088 50 0 -2093.2723 0 -2093.2723 5182.2378 Loop time of 1.13396 on 1 procs for 50 steps with 504 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2044.42435048 -2093.27026251 -2093.27234825 Force two-norm initial, final = 86.2064 0.195722 Force max component initial, final = 26.4323 0.0215264 Final line search alpha, max atom move = 1 0.0215264 Iterations, force evaluations = 50 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00128 | | | 0.11 Nlocal: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2536 ave 2536 max 2536 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: 29032 ave 29032 max 29032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29032 Ave neighs/atom = 57.6032 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.332 | 4.332 | 4.332 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -2093.2723 0 -2093.2723 5182.2378 6074.5619 52 0 -2093.2763 0 -2093.2763 5162.3285 6074.687 Loop time of 0.0458989 on 1 procs for 2 steps with 504 atoms 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2093.27234825 -2093.27633409 -2093.27633841 Force two-norm initial, final = 8.37842 0.278356 Force max component initial, final = 6.15273 0.156071 Final line search alpha, max atom move = 0.0078593 0.00122661 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045613 | 0.045613 | 0.045613 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002215 | | | 0.48 Nlocal: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2339 ave 2339 max 2339 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: 29020 ave 29020 max 29020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29020 Ave neighs/atom = 57.5794 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 = 5 30 3 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) = 3.962 | 3.962 | 3.962 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2093.2763 0 -2093.2763 5162.3285 Loop time of 9.53674e-07 on 1 procs for 0 steps with 504 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: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2362 ave 2362 max 2362 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: 29020 ave 29020 max 29020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29020 Ave neighs/atom = 57.5794 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) = 3.962 | 3.962 | 3.962 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 -2093.2763 -2093.2763 10.815714 79.430403 7.0710178 5162.3285 5162.3285 35.436266 15410.413 41.1359 2.2721733 342.96184 Loop time of 2.14577e-06 on 1 procs for 0 steps with 504 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 | | 2.146e-06 | | |100.00 Nlocal: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2362 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29020 ave 29020 max 29020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29020 Ave neighs/atom = 57.5794 Neighbor list builds = 0 Dangerous builds = 0 504 -2093.27633841162 eV 2.27217333582514 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01