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 -37.7768 0) to (17.8068 37.7768 4.08516) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7488 4.63891 4.08516 Created 230 atoms create_atoms CPU = 0.000277042 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7488 4.63891 4.08516 Created 230 atoms create_atoms CPU = 0.000144958 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 29 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 5 atoms, new total = 455 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 29 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) = 4.326 | 4.326 | 4.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1814.2936 0 -1814.2936 47606.429 62 0 -1887.685 0 -1887.685 3598.5215 Loop time of 1.39183 on 1 procs for 62 steps with 455 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1814.29363458 -1887.68383494 -1887.68498615 Force two-norm initial, final = 128.85 0.130169 Force max component initial, final = 47.3479 0.0241505 Final line search alpha, max atom move = 1 0.0241505 Iterations, force evaluations = 62 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3869 | 1.3869 | 1.3869 | 0.0 | 99.64 Neigh | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.07 Comm | 0.0024257 | 0.0024257 | 0.0024257 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00156 | | | 0.11 Nlocal: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865 ave 2865 max 2865 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: 26124 ave 26124 max 26124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26124 Ave neighs/atom = 57.4154 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.326 | 4.326 | 4.326 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -1887.685 0 -1887.685 3598.5215 5496.0527 65 0 -1887.7111 0 -1887.7111 2970.0487 5497.8226 Loop time of 0.049541 on 1 procs for 3 steps with 455 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1887.68498615 -1887.71035729 -1887.71105666 Force two-norm initial, final = 16.6981 0.494333 Force max component initial, final = 12.3528 0.30721 Final line search alpha, max atom move = 0.000509975 0.000156669 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049198 | 0.049198 | 0.049198 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002592 | | | 0.52 Nlocal: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865 ave 2865 max 2865 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: 26152 ave 26152 max 26152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26152 Ave neighs/atom = 57.4769 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 29 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) = 3.957 | 3.957 | 3.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1887.7111 0 -1887.7111 2970.0487 Loop time of 1.19209e-06 on 1 procs for 0 steps with 455 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: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865 ave 2865 max 2865 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: 26150 ave 26150 max 26150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26150 Ave neighs/atom = 57.4725 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) = 3.957 | 3.957 | 3.957 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 -1887.7111 -1887.7111 17.848944 75.553665 4.0768304 2970.0487 2970.0487 76.161683 8744.6399 89.344584 2.2467009 337.49339 Loop time of 2.14577e-06 on 1 procs for 0 steps with 455 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 | | 2.146e-06 | | |100.00 Nlocal: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865 ave 2865 max 2865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13075 ave 13075 max 13075 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26150 ave 26150 max 26150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26150 Ave neighs/atom = 57.4725 Neighbor list builds = 0 Dangerous builds = 0 455 -1887.7110566623 eV 2.2467008937604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01