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 = 3.64731 3.64731 3.64731 Created orthogonal box = (0 -51.5844 0) to (25.7904 51.5844 3.64731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.12646 4.12646 3.64731 Created 402 atoms create_atoms CPU = 0.000185013 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.12646 4.12646 3.64731 Created 402 atoms create_atoms CPU = 8.10623e-05 secs 402 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 = 10 39 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 8 atoms, new total = 796 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 = 10 39 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) = 4.4 | 4.4 | 4.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3262.6715 0 -3262.6715 10567.733 22 0 -3290.125 0 -3290.125 -1389.1562 Loop time of 0.417207 on 1 procs for 22 steps with 796 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3262.67149589 -3290.12187346 -3290.12503748 Force two-norm initial, final = 38.2645 0.200461 Force max component initial, final = 11.0098 0.0400403 Final line search alpha, max atom move = 1 0.0400403 Iterations, force evaluations = 22 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41572 | 0.41572 | 0.41572 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007086 | | | 0.17 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 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: 42656 ave 42656 max 42656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42656 Ave neighs/atom = 53.5879 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.4 | 4.4 | 4.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -3290.125 0 -3290.125 -1389.1562 9704.6036 25 0 -3290.1364 0 -3290.1364 -970.24001 9702.0403 Loop time of 0.101612 on 1 procs for 3 steps with 796 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3290.12503748 -3290.13559809 -3290.13637001 Force two-norm initial, final = 10.6906 0.480142 Force max component initial, final = 10.0976 0.390154 Final line search alpha, max atom move = 0.000185686 7.24461e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10101 | 0.10101 | 0.10101 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004723 | | | 0.46 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 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: 42712 ave 42712 max 42712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42712 Ave neighs/atom = 53.6583 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 = 10 39 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) = 4.031 | 4.031 | 4.031 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3290.1364 0 -3290.1364 -970.24001 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 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: 42712 ave 42712 max 42712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42712 Ave neighs/atom = 53.6583 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) = 4.031 | 4.031 | 4.031 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 -3290.1364 -3290.1364 25.745254 103.16873 3.6527322 -970.24001 -970.24001 -30.952041 -2815.2429 -64.525056 2.3295589 91.267836 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21356 ave 21356 max 21356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42712 ave 42712 max 42712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42712 Ave neighs/atom = 53.6583 Neighbor list builds = 0 Dangerous builds = 0 796 -3290.13637001419 eV 2.32955894309142 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00