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_EtesamiAsadi_2018_Fe__SM_267016608755_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 -54.5457 0) to (31.4903 54.5457 4.93808) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.64611 4.17268 4.93808 Created 733 atoms create_atoms CPU = 0.000494957 secs 733 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.64611 4.17268 4.93808 Created 734 atoms create_atoms CPU = 0.000337124 secs 734 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 ghost atom cutoff = 6 binsize = 3, bins = 11 37 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 7 atoms, new total = 1460 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 ghost atom cutoff = 6 binsize = 3, bins = 11 37 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) = 12.8 | 12.8 | 12.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6169.731 0 -6169.731 17338.153 50 0 -6246.3612 0 -6246.3612 -837.13996 Loop time of 1.28155 on 1 procs for 50 steps with 1460 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 = -6169.73095437 -6246.35540987 -6246.36118775 Force two-norm initial, final = 129.308 0.224585 Force max component initial, final = 29.9908 0.0447518 Final line search alpha, max atom move = 1 0.0447518 Iterations, force evaluations = 50 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.271 | 1.271 | 1.271 | 0.0 | 99.18 Neigh | 0.0040791 | 0.0040791 | 0.0040791 | 0.0 | 0.32 Comm | 0.0036359 | 0.0036359 | 0.0036359 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00281 | | | 0.22 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47148 ave 47148 max 47148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94296 ave 94296 max 94296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94296 Ave neighs/atom = 64.5863 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.8 | 12.8 | 12.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -6246.3612 0 -6246.3612 -837.13996 16963.89 52 0 -6246.3764 0 -6246.3764 -1053.9233 16966.016 Loop time of 0.060199 on 1 procs for 2 steps with 1460 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6246.36118775 -6246.37610757 -6246.37637375 Force two-norm initial, final = 27.869 0.226699 Force max component initial, final = 22.9667 0.0452351 Final line search alpha, max atom move = 0.000228926 1.03555e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059533 | 0.059533 | 0.059533 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005043 | | | 0.84 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6243 ave 6243 max 6243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47146 ave 47146 max 47146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94292 ave 94292 max 94292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94292 Ave neighs/atom = 64.5836 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 ghost atom cutoff = 6 binsize = 3, bins = 11 37 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) = 11.67 | 11.67 | 11.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6246.3764 0 -6246.3764 -1053.9233 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6239 ave 6239 max 6239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47152 ave 47152 max 47152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94304 ave 94304 max 94304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94304 Ave neighs/atom = 64.5918 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) = 11.67 | 11.67 | 11.67 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 -6246.3764 -6246.3764 31.467973 109.09139 4.9422037 -1053.9233 -1053.9233 0.35239257 -3160.4277 -1.6945782 2.2914288 504.27192 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6239 ave 6239 max 6239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47152 ave 47152 max 47152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94304 ave 94304 max 94304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94304 Ave neighs/atom = 64.5918 Neighbor list builds = 0 Dangerous builds = 0 1460 -6246.37637375156 eV 2.29142877172034 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01