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 -48.7207 0) to (24.3589 48.7207 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.67052 3.67052 2.851 Created 293 atoms create_atoms CPU = 0.000264883 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.67052 3.67052 2.851 Created 293 atoms create_atoms CPU = 9.08375e-05 secs 293 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 = 8 30 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 = 580 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 = 8 30 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) = 11.36 | 11.36 | 11.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2408.6314 0 -2408.6314 41538.3 54 0 -2469.9926 0 -2469.9926 -3636.7469 Loop time of 0.616125 on 1 procs for 54 steps with 580 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2408.63135198 -2469.99064845 -2469.99257539 Force two-norm initial, final = 195.746 0.20071 Force max component initial, final = 59.6355 0.0458877 Final line search alpha, max atom move = 1 0.0458877 Iterations, force evaluations = 54 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61081 | 0.61081 | 0.61081 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034018 | 0.0034018 | 0.0034018 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001917 | | | 0.31 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32016 ave 32016 max 32016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64032 ave 64032 max 64032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64032 Ave neighs/atom = 110.4 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.36 | 11.36 | 11.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -2469.9926 0 -2469.9926 -3636.7469 6767.0431 59 0 -2470.0625 0 -2470.0625 2499.2634 6742.2724 Loop time of 0.048327 on 1 procs for 5 steps with 580 atoms 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2469.99257539 -2470.06134671 -2470.06245241 Force two-norm initial, final = 38.1925 3.05698 Force max component initial, final = 34.6535 3.02446 Final line search alpha, max atom move = 0.00024488 0.000740629 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047453 | 0.047453 | 0.047453 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006621 | | | 1.37 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31760 ave 31760 max 31760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63520 ave 63520 max 63520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63520 Ave neighs/atom = 109.517 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 = 8 30 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) = 10.24 | 10.24 | 10.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2470.0625 0 -2470.0625 2499.2634 Loop time of 9.53674e-07 on 1 procs for 0 steps with 580 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: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31775 ave 31775 max 31775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63550 ave 63550 max 63550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63550 Ave neighs/atom = 109.569 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) = 10.24 | 10.24 | 10.24 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 -2470.0625 -2470.0625 24.374533 97.441448 2.8387442 2499.2634 2499.2634 719.16762 6688.6249 89.997854 2.2965796 330.01352 Loop time of 1.19209e-06 on 1 procs for 0 steps with 580 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: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31775 ave 31775 max 31775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63550 ave 63550 max 63550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63550 Ave neighs/atom = 109.569 Neighbor list builds = 0 Dangerous builds = 0 580 -2470.06245241301 eV 2.29657961313459 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00