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 -31.1146 0) to (15.5558 31.1146 2.88865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.75486 3.75486 2.88865 Created 117 atoms create_atoms CPU = 0.000139952 secs 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.75486 3.75486 2.88865 Created 117 atoms create_atoms CPU = 2.98023e-05 secs 117 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 = 6 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 = 230 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 = 6 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) = 4.261 | 4.261 | 4.261 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -937.42558 0 -937.42558 14645.074 35 0 -953.73196 0 -953.73196 -4465.6818 Loop time of 0.379804 on 1 procs for 35 steps with 230 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 = -937.425575737 -953.731074801 -953.731955496 Force two-norm initial, final = 53.1189 0.116847 Force max component initial, final = 25.8508 0.019502 Final line search alpha, max atom move = 1 0.019502 Iterations, force evaluations = 35 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3784 | 0.3784 | 0.3784 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005529 | | | 0.15 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1802 ave 1802 max 1802 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: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 57.1826 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.261 | 4.261 | 4.261 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -953.73196 0 -953.73196 -4465.6818 2796.2831 39 0 -953.76767 0 -953.76767 3366.2339 2783.3816 Loop time of 0.0449722 on 1 procs for 4 steps with 230 atoms 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -953.731955496 -953.766823932 -953.767666041 Force two-norm initial, final = 21.3976 0.162788 Force max component initial, final = 15.7411 0.0365335 Final line search alpha, max atom move = 0.00059503 2.17386e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044613 | 0.044613 | 0.044613 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002744 | | | 0.61 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1814 ave 1814 max 1814 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: 13144 ave 13144 max 13144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13144 Ave neighs/atom = 57.1478 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 = 6 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) = 3.893 | 3.893 | 3.893 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -953.76767 0 -953.76767 3366.2339 Loop time of 9.53674e-07 on 1 procs for 0 steps with 230 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: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1814 ave 1814 max 1814 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: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 57.2 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) = 3.893 | 3.893 | 3.893 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 -953.76767 -953.76767 15.536857 62.22911 2.8788298 3366.2339 3366.2339 -0.051120889 10096.408 2.3450627 2.3161286 162.1912 Loop time of 9.53674e-07 on 1 procs for 0 steps with 230 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: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1814 ave 1814 max 1814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6578 ave 6578 max 6578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 57.2 Neighbor list builds = 0 Dangerous builds = 0 230 -953.767666041358 eV 2.31612864686693 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00