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 -35.7335 0) to (16.8436 35.7335 4.08516) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95399 4.9042 4.08516 Created 206 atoms create_atoms CPU = 0.00029707 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95399 4.9042 4.08516 Created 206 atoms create_atoms CPU = 0.000148058 secs 206 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 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 = 408 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 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) = 4.315 | 4.315 | 4.315 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1642.2772 0 -1642.2772 37694.055 49 0 -1695.01 0 -1695.01 5894.7223 Loop time of 0.929501 on 1 procs for 49 steps with 408 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1642.27715897 -1695.00840518 -1695.00995156 Force two-norm initial, final = 97.4597 0.16526 Force max component initial, final = 35.0792 0.0266934 Final line search alpha, max atom move = 1 0.0266934 Iterations, force evaluations = 49 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9261 | 0.9261 | 0.9261 | 0.0 | 99.63 Neigh | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.06 Comm | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001127 | | | 0.12 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 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: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23432 Ave neighs/atom = 57.4314 Neighbor list builds = 1 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1695.01 0 -1695.01 5894.7223 4917.5423 51 0 -1695.0124 0 -1695.0124 5752.2255 4917.9105 Loop time of 0.0569139 on 1 procs for 2 steps with 408 atoms 105.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1695.00995156 -1695.01238524 -1695.01243096 Force two-norm initial, final = 6.0424 0.171832 Force max component initial, final = 4.91602 0.0293611 Final line search alpha, max atom move = 0.0010207 2.99688e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056572 | 0.056572 | 0.056572 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000257 | | | 0.45 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2640 ave 2640 max 2640 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: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 57.451 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 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) = 3.946 | 3.946 | 3.946 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1695.0124 0 -1695.0124 5752.2255 Loop time of 2.14577e-06 on 1 procs for 0 steps with 408 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: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 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: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 57.451 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) = 3.946 | 3.946 | 3.946 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 -1695.0124 -1695.0124 16.854006 71.466925 4.0829343 5752.2255 5752.2255 0.32457252 17247.823 8.5290321 2.2762892 265.52682 Loop time of 2.14577e-06 on 1 procs for 0 steps with 408 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: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11720 ave 11720 max 11720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 57.451 Neighbor list builds = 0 Dangerous builds = 0 408 -1695.01243096335 eV 2.27628924557059 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01