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_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -36.4739 0) to (25.7884 36.4739 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.55089 5.72083 5.10686 Created 410 atoms create_atoms CPU = 0.000329018 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.55089 5.72083 5.10686 Created 410 atoms create_atoms CPU = 0.000229836 secs 410 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 12 atoms, new total = 808 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 22 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.62 | 12.62 | 12.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3384.3138 0 -3384.3138 6990.5272 47 0 -3411.704 0 -3411.704 -7606.6943 Loop time of 1.48159 on 1 procs for 47 steps with 808 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 = -3384.31378965 -3411.70100724 -3411.70400178 Force two-norm initial, final = 35.8551 0.173561 Force max component initial, final = 11.5284 0.0317796 Final line search alpha, max atom move = 1 0.0317796 Iterations, force evaluations = 47 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.475 | 1.475 | 1.475 | 0.0 | 99.56 Neigh | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.14 Comm | 0.0025485 | 0.0025485 | 0.0025485 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001904 | | | 0.13 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48802 ave 48802 max 48802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97604 ave 97604 max 97604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97604 Ave neighs/atom = 120.797 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.62 | 12.62 | 12.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -3411.704 0 -3411.704 -7606.6943 9607.075 56 0 -3411.9661 0 -3411.9661 1216.0044 9556.4926 Loop time of 0.185343 on 1 procs for 9 steps with 808 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3411.70400178 -3411.96531303 -3411.96606001 Force two-norm initial, final = 77.5806 1.97716 Force max component initial, final = 72.5976 1.65217 Final line search alpha, max atom move = 0.000436013 0.000720369 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18413 | 0.18413 | 0.18413 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009482 | | | 0.51 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4295 ave 4295 max 4295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49170 ave 49170 max 49170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98340 ave 98340 max 98340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98340 Ave neighs/atom = 121.708 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 22 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy 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) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3411.9661 0 -3411.9661 1216.0044 Loop time of 9.53674e-07 on 1 procs for 0 steps with 808 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: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4323 ave 4323 max 4323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49928 ave 49928 max 49928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99856 ave 99856 max 99856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99856 Ave neighs/atom = 123.584 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) = 11.49 | 11.49 | 11.49 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 -3411.9661 -3411.9661 25.569734 72.947837 5.1234193 1216.0044 1216.0044 169.81443 3200.3084 277.89028 2.3303219 847.87597 Loop time of 9.53674e-07 on 1 procs for 0 steps with 808 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: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4323 ave 4323 max 4323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49928 ave 49928 max 49928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99856 ave 99856 max 99856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99856 Ave neighs/atom = 123.584 Neighbor list builds = 0 Dangerous builds = 0 808 -3411.96606001009 eV 2.33032192552521 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01