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 = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -34.8406 0) to (17.4189 34.8406 2.86365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.29546 3.29546 2.86365 Created 149 atoms create_atoms CPU = 0.000188828 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.29546 3.29546 2.86365 Created 149 atoms create_atoms CPU = 4.41074e-05 secs 149 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 = 6 21 1 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 6 atoms, new total = 292 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 = 6 21 1 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) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1234.1411 0 -1234.1411 3594.1622 47 0 -1246.5379 0 -1246.5379 -15393.044 Loop time of 0.86958 on 1 procs for 47 steps with 292 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1234.14108037 -1246.53708784 -1246.53790782 Force two-norm initial, final = 25.1983 0.0845324 Force max component initial, final = 9.22708 0.0172395 Final line search alpha, max atom move = 1 0.0172395 Iterations, force evaluations = 47 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86551 | 0.86551 | 0.86551 | 0.0 | 99.53 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.13 Comm | 0.0019736 | 0.0019736 | 0.0019736 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009952 | | | 0.11 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16271 ave 16271 max 16271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32542 ave 32542 max 32542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32542 Ave neighs/atom = 111.445 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) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -1246.5379 0 -1246.5379 -15393.044 3475.8041 56 0 -1246.721 0 -1246.721 -590.68888 3445.0909 Loop time of 0.102187 on 1 procs for 9 steps with 292 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1246.53790782 -1246.72071666 -1246.72099802 Force two-norm initial, final = 50.8026 0.405496 Force max component initial, final = 42.726 0.367355 Final line search alpha, max atom move = 0.000492934 0.000181082 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1014 | 0.1014 | 0.1014 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005763 | | | 0.56 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16300 ave 16300 max 16300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32600 ave 32600 max 32600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32600 Ave neighs/atom = 111.644 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 = 6 21 1 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) = 9.526 | 9.526 | 9.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1246.721 0 -1246.721 -590.68888 Loop time of 9.53674e-07 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16300 ave 16300 max 16300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32600 ave 32600 max 32600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32600 Ave neighs/atom = 111.644 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) = 9.526 | 9.526 | 9.526 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 -1246.721 -1246.721 17.40214 69.681236 2.8410716 -590.68888 -590.68888 170.67825 -1946.5907 3.8457968 2.3583032 169.12015 Loop time of 1.90735e-06 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16300 ave 16300 max 16300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32600 ave 32600 max 32600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32600 Ave neighs/atom = 111.644 Neighbor list builds = 0 Dangerous builds = 0 292 -1246.72099801782 eV 2.35830323169458 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01