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 -35.3814 0) to (5.00328 35.3814 4.08516) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.00328 4.71714 4.08516 Created 62 atoms create_atoms CPU = 0.000217915 secs 62 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.00328 4.71714 4.08516 Created 62 atoms create_atoms CPU = 7.79629e-05 secs 62 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 = 2 27 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 4 atoms, new total = 120 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 = 2 27 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) = 4.258 | 4.258 | 4.258 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -500.41068 0 -500.41068 2012.2363 9 0 -500.77077 0 -500.77077 822.4668 Loop time of 0.064399 on 1 procs for 9 steps with 120 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -500.410684724 -500.77034355 -500.770773915 Force two-norm initial, final = 2.99019 0.0434066 Force max component initial, final = 0.956391 0.00903615 Final line search alpha, max atom move = 1 0.00903615 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064091 | 0.064091 | 0.064091 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001249 | | | 0.19 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1326 ave 1326 max 1326 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: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6976 Ave neighs/atom = 58.1333 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 : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.258 | 4.258 | 4.258 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9 0 -500.77077 0 -500.77077 822.4668 1446.3371 11 0 -500.77181 0 -500.77181 2156.3441 1445.1867 Loop time of 0.0171101 on 1 procs for 2 steps with 120 atoms 116.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -500.770773915 -500.771744974 -500.771812147 Force two-norm initial, final = 2.43102 0.0452419 Force max component initial, final = 2.39818 0.0089643 Final line search alpha, max atom move = 0.00176813 1.58501e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016918 | 0.016918 | 0.016918 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001383 | | | 0.81 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1326 ave 1326 max 1326 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: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6928 Ave neighs/atom = 57.7333 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 = 2 27 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) = 3.889 | 3.889 | 3.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -500.77181 0 -500.77181 2156.3441 Loop time of 2.14577e-06 on 1 procs for 0 steps with 120 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: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1326 ave 1326 max 1326 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: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6928 Ave neighs/atom = 57.7333 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) = 3.889 | 3.889 | 3.889 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 -500.77181 -500.77181 5.0036937 70.762857 4.0815759 2156.3441 2156.3441 -6.7546379 6475.5454 0.24139714 2.4709641 45.963143 Loop time of 1.19209e-06 on 1 procs for 0 steps with 120 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 | | 1.192e-06 | | |100.00 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1326 ave 1326 max 1326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6928 ave 6928 max 6928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6928 Ave neighs/atom = 57.7333 Neighbor list builds = 0 Dangerous builds = 0 120 -500.771812147319 eV 2.47096413954737 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00