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 = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -38.9882 0) to (12.9949 38.9882 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99803 4.99803 3.60413 Created 158 atoms create_atoms CPU = 0.000227928 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99803 4.99803 3.60413 Created 158 atoms create_atoms CPU = 7.89165e-05 secs 158 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 24 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 2 atoms, new total = 314 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 24 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) = 10.69 | 10.69 | 10.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1189.5574 0 -1189.5574 183890.41 115 0 -1306.1378 0 -1306.1378 20928.238 Loop time of 1.01855 on 1 procs for 115 steps with 314 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1189.55741124 -1306.1366398 -1306.13782494 Force two-norm initial, final = 174.002 0.150168 Force max component initial, final = 48.7539 0.0563988 Final line search alpha, max atom move = 0.864142 0.0487366 Iterations, force evaluations = 115 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0111 | 1.0111 | 1.0111 | 0.0 | 99.27 Neigh | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.09 Comm | 0.0042069 | 0.0042069 | 0.0042069 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002343 | | | 0.23 Nlocal: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14321 ave 14321 max 14321 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28642 ave 28642 max 28642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28642 Ave neighs/atom = 91.2166 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 : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115 0 -1306.1378 0 -1306.1378 20928.238 3652.0407 464 0 -1322.6886 0 -1322.6886 -22645.755 3728.8676 Loop time of 1.68624 on 1 procs for 349 steps with 314 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1306.13782494 -1322.68730141 -1322.68861624 Force two-norm initial, final = 241.966 4.02534 Force max component initial, final = 235.199 3.04201 Final line search alpha, max atom move = 0.000717958 0.00218403 Iterations, force evaluations = 349 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6536 | 1.6536 | 1.6536 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073421 | 0.0073421 | 0.0073421 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02534 | | | 1.50 Nlocal: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14389 ave 14389 max 14389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28778 ave 28778 max 28778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28778 Ave neighs/atom = 91.6497 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 24 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) = 9.594 | 9.594 | 9.594 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1322.6886 0 -1322.6886 -22645.755 Loop time of 1.19209e-06 on 1 procs for 0 steps with 314 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: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2694 ave 2694 max 2694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31056 ave 31056 max 31056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31056 Ave neighs/atom = 98.9045 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) = 9.594 | 9.594 | 9.594 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 -1322.6886 -1322.6886 12.267438 77.976432 3.8981606 -22645.755 -22645.755 -677.83384 -65845.746 -1413.6859 2.3381861 357.27697 Loop time of 9.53674e-07 on 1 procs for 0 steps with 314 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: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2694 ave 2694 max 2694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31056 ave 31056 max 31056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31056 Ave neighs/atom = 98.9045 Neighbor list builds = 0 Dangerous builds = 0 314 -1322.68861624327 eV 2.33818605334102 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02