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 -36.5417 0) to (9.1347 36.5417 2.88865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.65388 3.65388 2.88865 Created 82 atoms create_atoms CPU = 0.000168085 secs 82 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.65388 3.65388 2.88865 Created 82 atoms create_atoms CPU = 3.71933e-05 secs 82 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 = 4 28 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 = 160 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 = 4 28 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -655.9462 0 -655.9462 19801.23 14 0 -664.67744 0 -664.67744 8053.1707 Loop time of 0.119037 on 1 procs for 14 steps with 160 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -655.946203668 -664.676941772 -664.677435045 Force two-norm initial, final = 32.3052 0.091457 Force max component initial, final = 11.5173 0.0229488 Final line search alpha, max atom move = 1 0.0229488 Iterations, force evaluations = 14 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11849 | 0.11849 | 0.11849 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002222 | | | 0.19 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1564 ave 1564 max 1564 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: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9232 Ave neighs/atom = 57.7 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -664.67744 0 -664.67744 8053.1707 1928.4445 17 0 -664.68147 0 -664.68147 5572.8106 1931.3606 Loop time of 0.0276031 on 1 procs for 3 steps with 160 atoms 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -664.677435045 -664.681418111 -664.681466027 Force two-norm initial, final = 4.73854 0.109433 Force max component initial, final = 4.42688 0.0250576 Final line search alpha, max atom move = 0.00152827 3.82947e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027304 | 0.027304 | 0.027304 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002251 | | | 0.82 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1564 ave 1564 max 1564 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: 9200 ave 9200 max 9200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9200 Ave neighs/atom = 57.5 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 = 4 28 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) = 3.881 | 3.881 | 3.881 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -664.68147 0 -664.68147 5572.8106 Loop time of 1.90735e-06 on 1 procs for 0 steps with 160 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 | | 1.907e-06 | | |100.00 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1564 ave 1564 max 1564 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: 9200 ave 9200 max 9200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9200 Ave neighs/atom = 57.5 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) = 3.881 | 3.881 | 3.881 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 -664.68147 -664.68147 9.1300377 73.083375 2.894491 5572.8106 5572.8106 -3.4988378 16738.348 -16.416781 2.3404973 64.002338 Loop time of 1.19209e-06 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1564 ave 1564 max 1564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4600 ave 4600 max 4600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9200 ave 9200 max 9200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9200 Ave neighs/atom = 57.5 Neighbor list builds = 0 Dangerous builds = 0 160 -664.68146602684 eV 2.34049728263565 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00