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 -42.7509 0) to (34.9036 42.7509 7.07571) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.30319 4.09913 4.71714 Created 877 atoms create_atoms CPU = 0.000446081 secs 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.30319 4.09913 4.71714 Created 877 atoms create_atoms CPU = 0.000290871 secs 877 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 = 14 32 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 7 atoms, new total = 1747 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 = 14 32 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) = 4.91 | 4.91 | 4.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7113.9273 0 -7113.9273 21848.518 47 0 -7256.2805 0 -7256.2805 2418.8476 Loop time of 4.11582 on 1 procs for 47 steps with 1747 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 = -7113.92731004 -7256.27380278 -7256.28050097 Force two-norm initial, final = 167.243 0.310441 Force max component initial, final = 32.7198 0.0825588 Final line search alpha, max atom move = 1 0.0825588 Iterations, force evaluations = 47 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1098 | 4.1098 | 4.1098 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026906 | 0.0026906 | 0.0026906 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003284 | | | 0.08 Nlocal: 1747 ave 1747 max 1747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4634 ave 4634 max 4634 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: 100510 ave 100510 max 100510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100510 Ave neighs/atom = 57.5329 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.91 | 4.91 | 4.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -7256.2805 0 -7256.2805 2418.8476 21116.225 49 0 -7256.2935 0 -7256.2935 3940.8365 21097.977 Loop time of 0.189577 on 1 procs for 2 steps with 1747 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7256.28050097 -7256.29300005 -7256.29347854 Force two-norm initial, final = 36.1464 0.328597 Force max component initial, final = 32.6653 0.0776015 Final line search alpha, max atom move = 0.000235987 1.83129e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18895 | 0.18895 | 0.18895 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00049 | | | 0.26 Nlocal: 1747 ave 1747 max 1747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4664 ave 4664 max 4664 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: 100264 ave 100264 max 100264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100264 Ave neighs/atom = 57.3921 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 = 14 32 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) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7256.2935 0 -7256.2935 3940.8365 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1747 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: 1747 ave 1747 max 1747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4664 ave 4664 max 4664 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: 100266 ave 100266 max 100266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100266 Ave neighs/atom = 57.3932 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) = 4.542 | 4.542 | 4.542 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 -7256.2935 -7256.2935 34.898914 85.501882 7.0705503 3940.8365 3940.8365 -3.1285436 11827.207 -1.5686777 2.2594848 1034.1126 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1747 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 | | 1.907e-06 | | |100.00 Nlocal: 1747 ave 1747 max 1747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4664 ave 4664 max 4664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50133 ave 50133 max 50133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100266 ave 100266 max 100266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100266 Ave neighs/atom = 57.3932 Neighbor list builds = 0 Dangerous builds = 0 1747 -7256.29347854007 eV 2.2594848235221 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04