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 -46.9378 0) to (16.594 46.9378 4.08516) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52564 4.97795 4.08516 Created 265 atoms create_atoms CPU = 0.000360012 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52564 4.97795 4.08516 Created 265 atoms create_atoms CPU = 0.000211 secs 265 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 = 7 36 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 = 527 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 = 7 36 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) = 4.347 | 4.347 | 4.347 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2139.9981 0 -2139.9981 25230.262 72 0 -2191.7362 0 -2191.7362 1812.2241 Loop time of 1.57599 on 1 procs for 72 steps with 527 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2139.99810552 -2191.73408412 -2191.73616168 Force two-norm initial, final = 101.099 0.186355 Force max component initial, final = 38.3921 0.0418239 Final line search alpha, max atom move = 1 0.0418239 Iterations, force evaluations = 72 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001881 | | | 0.12 Nlocal: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2877 ave 2877 max 2877 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: 30352 ave 30352 max 30352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30352 Ave neighs/atom = 57.5939 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.347 | 4.347 | 4.347 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -2191.7362 0 -2191.7362 1812.2241 6363.7555 74 0 -2191.7431 0 -2191.7431 3765.7028 6356.5518 Loop time of 0.0511012 on 1 procs for 2 steps with 527 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2191.73616168 -2191.7425488 -2191.74311774 Force two-norm initial, final = 14.2098 0.186807 Force max component initial, final = 12.7725 0.0486006 Final line search alpha, max atom move = 0.000414216 2.01311e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050782 | 0.050782 | 0.050782 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002401 | | | 0.47 Nlocal: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2853 ave 2853 max 2853 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: 30312 ave 30312 max 30312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30312 Ave neighs/atom = 57.518 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 = 7 36 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) = 3.978 | 3.978 | 3.978 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2191.7431 0 -2191.7431 3765.7028 Loop time of 9.53674e-07 on 1 procs for 0 steps with 527 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: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2853 ave 2853 max 2853 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: 30312 ave 30312 max 30312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30312 Ave neighs/atom = 57.518 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) = 3.978 | 3.978 | 3.978 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 -2191.7431 -2191.7431 16.576681 93.875652 4.0848023 3765.7028 3765.7028 0.70816862 11299.119 -2.7190598 2.2597463 315.33637 Loop time of 1.19209e-06 on 1 procs for 0 steps with 527 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: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2853 ave 2853 max 2853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15156 ave 15156 max 15156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30312 ave 30312 max 30312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30312 Ave neighs/atom = 57.518 Neighbor list builds = 0 Dangerous builds = 0 527 -2191.74311773588 eV 2.25974628792598 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01