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 -45.125 0) to (22.561 45.125 2.88865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.06839 4.06839 2.88865 Created 245 atoms create_atoms CPU = 0.000216007 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.06839 4.06839 2.88865 Created 245 atoms create_atoms CPU = 9.29832e-05 secs 245 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 = 9 34 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 0 atoms, new total = 490 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 = 9 34 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) = 4.327 | 4.327 | 4.327 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1969.6592 0 -1969.6592 44547.618 109 0 -2039.7519 0 -2039.7519 9974.677 Loop time of 2.46578 on 1 procs for 109 steps with 490 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.65917532 -2039.75009679 -2039.75190581 Force two-norm initial, final = 112.644 0.163668 Force max component initial, final = 34.2612 0.0213057 Final line search alpha, max atom move = 1 0.0213057 Iterations, force evaluations = 109 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.458 | 2.458 | 2.458 | 0.0 | 99.69 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.03 Comm | 0.0042634 | 0.0042634 | 0.0042634 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002727 | | | 0.11 Nlocal: 490 ave 490 max 490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3219 ave 3219 max 3219 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: 28324 ave 28324 max 28324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28324 Ave neighs/atom = 57.8041 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.327 | 4.327 | 4.327 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -2039.7519 0 -2039.7519 9974.677 5881.6674 111 0 -2039.7736 0 -2039.7736 5471.477 5896.7992 Loop time of 0.043942 on 1 procs for 2 steps with 490 atoms 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2039.75190581 -2039.77212676 -2039.77355205 Force two-norm initial, final = 25.1567 3.06442 Force max component initial, final = 18.1873 3.03996 Final line search alpha, max atom move = 0.00019582 0.000595286 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043627 | 0.043627 | 0.043627 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002286 | | | 0.52 Nlocal: 490 ave 490 max 490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3223 ave 3223 max 3223 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: 28318 ave 28318 max 28318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28318 Ave neighs/atom = 57.7918 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 = 9 34 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) = 3.959 | 3.959 | 3.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2039.7736 0 -2039.7736 5471.477 Loop time of 1.19209e-06 on 1 procs for 0 steps with 490 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: 490 ave 490 max 490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3219 ave 3219 max 3219 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: 28316 ave 28316 max 28316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28316 Ave neighs/atom = 57.7878 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) = 3.959 | 3.959 | 3.959 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 -2039.7736 -2039.7736 22.584056 90.249954 2.8931264 5471.477 5471.477 -826.80802 17148.275 92.96421 2.3256697 135.87633 Loop time of 9.53674e-07 on 1 procs for 0 steps with 490 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: 490 ave 490 max 490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3219 ave 3219 max 3219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28316 ave 28316 max 28316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28316 Ave neighs/atom = 57.7878 Neighbor list builds = 0 Dangerous builds = 0 490 -2039.77355204601 eV 2.32566972930414 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02