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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -30.8411 0) to (10.2794 30.8411 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.95362 3.95362 2.851 Created 79 atoms create_atoms CPU = 0.000174999 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.95362 3.95362 2.851 Created 79 atoms create_atoms CPU = 3.79086e-05 secs 79 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 19 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 4 atoms, new total = 154 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 19 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) = 10.28 | 10.28 | 10.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -638.36329 0 -638.36329 38232.606 42 0 -654.61503 0 -654.61503 -11418.121 Loop time of 0.136576 on 1 procs for 42 steps with 154 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -638.363290548 -654.614393588 -654.615029169 Force two-norm initial, final = 76.1316 0.100194 Force max component initial, final = 35.7591 0.0271677 Final line search alpha, max atom move = 1 0.0271677 Iterations, force evaluations = 42 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13504 | 0.13504 | 0.13504 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005174 | | | 0.38 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2135 ave 2135 max 2135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8412 ave 8412 max 8412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16824 ave 16824 max 16824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16824 Ave neighs/atom = 109.247 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -654.61503 0 -654.61503 -11418.121 1807.6961 54 0 -654.72342 0 -654.72342 707.65485 1794.4523 Loop time of 0.0291569 on 1 procs for 12 steps with 154 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -654.615029169 -654.723283305 -654.723418955 Force two-norm initial, final = 22.1785 1.00215 Force max component initial, final = 21.3107 0.848877 Final line search alpha, max atom move = 0.0330771 0.0280784 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028333 | 0.028333 | 0.028333 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000627 | | | 2.15 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8281 ave 8281 max 8281 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16562 ave 16562 max 16562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16562 Ave neighs/atom = 107.545 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 19 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) = 9.157 | 9.157 | 9.157 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -654.72342 0 -654.72342 707.65485 Loop time of 9.53674e-07 on 1 procs for 0 steps with 154 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8297 ave 8297 max 8297 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16594 ave 16594 max 16594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16594 Ave neighs/atom = 107.753 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) = 9.157 | 9.157 | 9.157 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 -654.72342 -654.72342 10.317199 61.682216 2.8197471 707.65485 707.65485 -760.70499 3333.0648 -449.39526 2.3245659 116.90323 Loop time of 9.53674e-07 on 1 procs for 0 steps with 154 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2203 ave 2203 max 2203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8297 ave 8297 max 8297 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16594 ave 16594 max 16594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16594 Ave neighs/atom = 107.753 Neighbor list builds = 0 Dangerous builds = 0 154 -654.723418955119 eV 2.32456588618435 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00