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 -72.2166 0) to (44.2213 72.2166 8.93404) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11402 5.15807 5.95603 Created 2357 atoms create_atoms CPU = 0.000972033 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11402 5.15807 5.95603 Created 2357 atoms create_atoms CPU = 0.000838041 secs 2357 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 = 17 54 4 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 35 atoms, new total = 4679 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 = 17 54 4 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) = 5.664 | 5.664 | 5.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19268.504 0 -19268.504 1936.1325 56 0 -19356.524 0 -19356.524 -3737.9941 Loop time of 8.95445 on 1 procs for 56 steps with 4679 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19268.5044768 -19356.5047166 -19356.5237305 Force two-norm initial, final = 76.5741 0.419531 Force max component initial, final = 11.3118 0.108663 Final line search alpha, max atom move = 0.28546 0.0310189 Iterations, force evaluations = 56 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9374 | 8.9374 | 8.9374 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068011 | 0.0068011 | 0.0068011 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01025 | | | 0.11 Nlocal: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9297 ave 9297 max 9297 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: 250996 ave 250996 max 250996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250996 Ave neighs/atom = 53.6431 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.665 | 5.665 | 5.665 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -19356.524 0 -19356.524 -3737.9941 57061.916 58 0 -19356.593 0 -19356.593 -1409.6242 56979.813 Loop time of 0.484885 on 1 procs for 2 steps with 4679 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19356.5237305 -19356.5924462 -19356.5925182 Force two-norm initial, final = 133.744 0.432233 Force max component initial, final = 103.348 0.108798 Final line search alpha, max atom move = 0.000489101 5.32132e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48322 | 0.48322 | 0.48322 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001373 | | | 0.28 Nlocal: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 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: 251506 ave 251506 max 251506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251506 Ave neighs/atom = 53.7521 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 = 17 54 4 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) = 5.296 | 5.296 | 5.296 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19356.593 0 -19356.593 -1409.6242 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4679 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: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 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: 251534 ave 251534 max 251534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251534 Ave neighs/atom = 53.7581 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) = 5.296 | 5.296 | 5.296 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 -19356.593 -19356.593 44.194161 144.4333 8.9266561 -1409.6242 -1409.6242 -1.0762562 -4229.5554 1.7591138 2.2978229 677.07439 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4679 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: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125767 ave 125767 max 125767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251534 ave 251534 max 251534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251534 Ave neighs/atom = 53.7581 Neighbor list builds = 0 Dangerous builds = 0 4679 -19356.5925181913 eV 2.29782293818007 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09