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 -33.4414 0) to (23.6446 33.4414 4.08516) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.58776 4.99082 4.08516 Created 269 atoms create_atoms CPU = 0.000300884 secs 269 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.58776 4.99082 4.08516 Created 269 atoms create_atoms CPU = 0.000185013 secs 269 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 26 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 6 atoms, new total = 532 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 26 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) = 4.337 | 4.337 | 4.337 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2172.1329 0 -2172.1329 15573.672 41 0 -2208.0402 0 -2208.0402 -3503.3406 Loop time of 0.994322 on 1 procs for 41 steps with 532 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.13289661 -2208.03804936 -2208.0402447 Force two-norm initial, final = 56.718 0.174614 Force max component initial, final = 14.8264 0.0305317 Final line search alpha, max atom move = 1 0.0305317 Iterations, force evaluations = 41 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99157 | 0.99157 | 0.99157 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001119 | | | 0.11 Nlocal: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 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: 30438 ave 30438 max 30438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30438 Ave neighs/atom = 57.2143 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.337 | 4.337 | 4.337 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -2208.0402 0 -2208.0402 -3503.3406 6460.3365 44 0 -2208.0768 0 -2208.0768 1080.097 6443.5173 Loop time of 0.050878 on 1 procs for 3 steps with 532 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2208.0402447 -2208.07566767 -2208.07680113 Force two-norm initial, final = 33.672 0.258143 Force max component initial, final = 29.8749 0.0379852 Final line search alpha, max atom move = 0.000244925 9.30353e-06 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050564 | 0.050564 | 0.050564 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002351 | | | 0.46 Nlocal: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3044 ave 3044 max 3044 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: 30486 ave 30486 max 30486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30486 Ave neighs/atom = 57.3045 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 26 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) = 3.969 | 3.969 | 3.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2208.0768 0 -2208.0768 1080.097 Loop time of 2.14577e-06 on 1 procs for 0 steps with 532 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: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3044 ave 3044 max 3044 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: 30486 ave 30486 max 30486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30486 Ave neighs/atom = 57.3045 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) = 3.969 | 3.969 | 3.969 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 -2208.0768 -2208.0768 23.591009 66.88276 4.0837795 1080.097 1080.097 -1.5877101 3246.4067 -4.5280684 2.28692 498.11203 Loop time of 1.90735e-06 on 1 procs for 0 steps with 532 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: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3044 ave 3044 max 3044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15243 ave 15243 max 15243 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30486 ave 30486 max 30486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30486 Ave neighs/atom = 57.3045 Neighbor list builds = 0 Dangerous builds = 0 532 -2208.07680113169 eV 2.28691995761022 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01