LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 19 Mar 2020 # Lattice spacing in x,y,z = 2.85988 2.85988 2.85988 Created orthogonal box = (0 -29.9975 0) to (36.7358 29.9975 7.00524) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67547 4.36286 4.67016 Created 665 atoms create_atoms CPU = 0.000439167 secs 665 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67547 4.36286 4.67016 Created 665 atoms create_atoms CPU = 0.000309944 secs 665 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMjTaJl/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 14 22 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 11 atoms, new total = 1319 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 14 22 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) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5478.0701 0 -5478.0701 49098.031 52 0 -5691.9912 0 -5691.9912 7439.5938 Loop time of 2.2168 on 1 procs for 52 steps with 1319 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5478.07011111 -5691.98611049 -5691.99120819 Force two-norm initial, final = 229.885 0.23304 Force max component initial, final = 34.977 0.0419055 Final line search alpha, max atom move = 1 0.0419055 Iterations, force evaluations = 52 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2094 | 2.2094 | 2.2094 | 0.0 | 99.67 Neigh | 0.0031378 | 0.0031378 | 0.0031378 | 0.0 | 0.14 Comm | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002454 | | | 0.11 Nlocal: 1319 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042 ave 4042 max 4042 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: 76330 ave 76330 max 76330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76330 Ave neighs/atom = 57.8696 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -5691.9912 0 -5691.9912 7439.5938 15439.308 57 0 -5692.196 0 -5692.196 4229.9488 15467.654 Loop time of 0.289211 on 1 procs for 5 steps with 1319 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5691.99120819 -5692.19599031 -5692.19599817 Force two-norm initial, final = 98.0241 0.556174 Force max component initial, final = 95.5531 0.291838 Final line search alpha, max atom move = 0.00347033 0.00101278 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28813 | 0.28813 | 0.28813 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009036 | | | 0.31 Nlocal: 1319 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034 ave 4034 max 4034 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: 76394 ave 76394 max 76394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76394 Ave neighs/atom = 57.9181 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 14 22 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) = 4.098 | 4.098 | 4.098 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5692.196 0 -5692.196 4229.9488 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1319 atoms 157.3% 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: 1319 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034 ave 4034 max 4034 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: 76384 ave 76384 max 76384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76384 Ave neighs/atom = 57.9105 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) = 4.098 | 4.098 | 4.098 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 -5692.196 -5692.196 36.877003 59.995026 6.99123 4229.9488 4229.9488 27.423044 12632.254 30.16884 2.2587242 1606.12 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1319 atoms 157.3% 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: 1319 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38192 ave 38192 max 38192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76384 ave 76384 max 76384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76384 Ave neighs/atom = 57.9105 Neighbor list builds = 0 Dangerous builds = 0 1319 -5692.19599817456 eV 2.25872415024403 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02