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 -30.8452 0) to (17.8068 30.8452 5.00328) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.686 4.32874 5.00328 Created 230 atoms create_atoms CPU = 0.000267982 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.686 4.32874 5.00328 Created 230 atoms create_atoms CPU = 0.000130892 secs 230 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 24 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 = 456 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 24 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) = 4.319 | 4.319 | 4.319 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1843.4558 0 -1843.4558 34536.856 53 0 -1893.0656 0 -1893.0656 7153.7038 Loop time of 1.10639 on 1 procs for 53 steps with 456 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1843.45580404 -1893.06403763 -1893.06564239 Force two-norm initial, final = 92.0522 0.183659 Force max component initial, final = 26.6454 0.0390934 Final line search alpha, max atom move = 1 0.0390934 Iterations, force evaluations = 53 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1038 | 1.1038 | 1.1038 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001207 | | | 0.11 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2070 ave 2070 max 2070 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: 26240 ave 26240 max 26240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26240 Ave neighs/atom = 57.5439 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.32 | 4.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1893.0656 0 -1893.0656 7153.7038 5496.1471 56 0 -1893.0861 0 -1893.0861 4224.2772 5504.8627 Loop time of 0.0735681 on 1 procs for 3 steps with 456 atoms 108.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1893.06564239 -1893.08577324 -1893.08614633 Force two-norm initial, final = 22.2493 0.208901 Force max component initial, final = 22.0659 0.0410295 Final line search alpha, max atom move = 0.000327497 1.3437e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073195 | 0.073195 | 0.073195 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002887 | | | 0.39 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 26176 ave 26176 max 26176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26176 Ave neighs/atom = 57.4035 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 24 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) = 3.951 | 3.951 | 3.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1893.0861 0 -1893.0861 4224.2772 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 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: 26176 ave 26176 max 26176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26176 Ave neighs/atom = 57.4035 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) = 3.951 | 3.951 | 3.951 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 -1893.0861 -1893.0861 17.801139 61.69037 5.0128108 4224.2772 4224.2772 2.2885446 12672.765 -2.22161 2.3257099 339.93904 Loop time of 1.19209e-06 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13088 ave 13088 max 13088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26176 ave 26176 max 26176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26176 Ave neighs/atom = 57.4035 Neighbor list builds = 0 Dangerous builds = 0 456 -1893.08614632856 eV 2.32570992231945 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01