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 -50.7182 0) to (11.9535 50.7182 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43343 6.14722 5.09701 Created 266 atoms create_atoms CPU = 0.000372887 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43343 6.14722 5.09701 Created 266 atoms create_atoms CPU = 0.000264168 secs 266 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 32 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 12 atoms, new total = 520 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 32 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) = 11.33 | 11.33 | 11.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2150.0214 0 -2150.0214 -3352.9047 200 0 -2195.0848 0 -2195.0848 -25322.965 Loop time of 2.73813 on 1 procs for 200 steps with 520 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2150.02141907 -2195.08302132 -2195.08484785 Force two-norm initial, final = 10.7235 0.146955 Force max component initial, final = 3.81906 0.0298667 Final line search alpha, max atom move = 1 0.0298667 Iterations, force evaluations = 200 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.715 | 2.715 | 2.715 | 0.0 | 99.16 Neigh | 0.007257 | 0.007257 | 0.007257 | 0.0 | 0.27 Comm | 0.0098314 | 0.0098314 | 0.0098314 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006 | | | 0.22 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50220 ave 50220 max 50220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50220 Ave neighs/atom = 96.5769 Neighbor list builds = 4 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 : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.4 | 11.4 | 11.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200 0 -2195.0848 0 -2195.0848 -25322.965 6180.2444 227 0 -2199.6876 0 -2199.6876 23975.417 5989.6161 Loop time of 0.179319 on 1 procs for 27 steps with 520 atoms 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2195.08484785 -2199.68592861 -2199.6875904 Force two-norm initial, final = 341.549 0.58301 Force max component initial, final = 314.296 0.308502 Final line search alpha, max atom move = 0.000227739 7.0258e-05 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17661 | 0.17661 | 0.17661 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002104 | | | 1.17 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25296 ave 25296 max 25296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50592 ave 50592 max 50592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50592 Ave neighs/atom = 97.2923 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 32 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) = 10.29 | 10.29 | 10.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2199.6876 0 -2199.6876 23975.417 Loop time of 9.53674e-07 on 1 procs for 0 steps with 520 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: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3857 ave 3857 max 3857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26272 ave 26272 max 26272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52544 ave 52544 max 52544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52544 Ave neighs/atom = 101.046 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) = 10.29 | 10.29 | 10.29 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 -2199.6876 -2199.6876 11.898461 101.43638 4.9626592 23975.417 23975.417 -72.498543 72079.097 -80.346723 2.3783757 1668.0657 Loop time of 9.53674e-07 on 1 procs for 0 steps with 520 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: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3857 ave 3857 max 3857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26272 ave 26272 max 26272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52544 ave 52544 max 52544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52544 Ave neighs/atom = 101.046 Neighbor list builds = 0 Dangerous builds = 0 520 -2199.68759040259 eV 2.37837570008086 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02