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 -29.0774 0) to (25.1793 29.0774 4.93807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.51937 4.47301 4.93807 Created 316 atoms create_atoms CPU = 0.000335932 secs 316 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.51937 4.47301 4.93807 Created 318 atoms create_atoms CPU = 0.0001719 secs 318 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 18 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 10 atoms, new total = 624 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 18 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) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2518.1809 0 -2518.1809 108182.25 31 0 -2651.8664 0 -2651.8664 10435.186 Loop time of 0.409683 on 1 procs for 31 steps with 624 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 = -2518.18091568 -2651.86406752 -2651.86636976 Force two-norm initial, final = 243.268 0.207458 Force max component initial, final = 41.1946 0.0538798 Final line search alpha, max atom move = 1 0.0538798 Iterations, force evaluations = 31 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40717 | 0.40717 | 0.40717 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001075 | | | 0.26 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34506 ave 34506 max 34506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69012 ave 69012 max 69012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69012 Ave neighs/atom = 110.596 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -2651.8664 0 -2651.8664 10435.186 7230.8251 35 0 -2651.998 0 -2651.998 1278.2774 7269.7475 Loop time of 0.0525041 on 1 procs for 4 steps with 624 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 = -2651.86636976 -2651.99800454 -2651.99802144 Force two-norm initial, final = 69.6242 0.313557 Force max component initial, final = 50.191 0.13931 Final line search alpha, max atom move = 0.00336531 0.000468823 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051756 | 0.051756 | 0.051756 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005453 | | | 1.04 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33870 ave 33870 max 33870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67740 ave 67740 max 67740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67740 Ave neighs/atom = 108.558 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 18 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2651.998 0 -2651.998 1278.2774 Loop time of 1.90735e-06 on 1 procs for 0 steps with 624 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: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3598 ave 3598 max 3598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33802 ave 33802 max 33802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67604 ave 67604 max 67604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67604 Ave neighs/atom = 108.34 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) = 10.42 | 10.42 | 10.42 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 -2651.998 -2651.998 25.247272 58.154877 4.9512942 1278.2774 1278.2774 -30.785385 3844.0863 21.531196 2.3164393 686.13391 Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 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: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3598 ave 3598 max 3598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33802 ave 33802 max 33802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67604 ave 67604 max 67604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67604 Ave neighs/atom = 108.34 Neighbor list builds = 0 Dangerous builds = 0 624 -2651.99802144133 eV 2.31643926305399 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00