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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -31.3725 0) to (6.40331 31.3725 7.01447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.84198 4.18262 4.67631 Created 122 atoms create_atoms CPU = 0.000206947 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.84198 4.18262 4.67631 Created 122 atoms create_atoms CPU = 6.8903e-05 secs 122 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 2 19 3 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 8 atoms, new total = 236 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 2 19 3 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) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -999.0645 0 -999.0645 -2044.9313 38 0 -1006.2693 0 -1006.2693 -19622.986 Loop time of 0.551344 on 1 procs for 38 steps with 236 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -999.064497911 -1006.26837681 -1006.26933024 Force two-norm initial, final = 13.5895 0.0996969 Force max component initial, final = 3.55445 0.0186703 Final line search alpha, max atom move = 1 0.0186703 Iterations, force evaluations = 38 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54963 | 0.54963 | 0.54963 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006516 | | | 0.12 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2446 ave 2446 max 2446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13010 ave 13010 max 13010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26020 ave 26020 max 26020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26020 Ave neighs/atom = 110.254 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -1006.2693 0 -1006.2693 -19622.986 2818.2452 45 0 -1006.4668 0 -1006.4668 -1826.3396 2788.1096 Loop time of 0.0847859 on 1 procs for 7 steps with 236 atoms 106.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1006.26933024 -1006.46675388 -1006.466777 Force two-norm initial, final = 51.2983 0.216176 Force max component initial, final = 39.3039 0.095601 Final line search alpha, max atom move = 0.00486877 0.000465459 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084238 | 0.084238 | 0.084238 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004117 | | | 0.49 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2446 ave 2446 max 2446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13102 ave 13102 max 13102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26204 ave 26204 max 26204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26204 Ave neighs/atom = 111.034 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 2 19 3 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) = 9.69 | 9.69 | 9.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1006.4668 0 -1006.4668 -1826.3396 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2446 ave 2446 max 2446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13118 ave 13118 max 13118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26236 ave 26236 max 26236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26236 Ave neighs/atom = 111.169 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) = 9.69 | 9.69 | 9.69 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 -1006.4668 -1006.4668 6.3730143 62.745063 6.9724498 -1826.3396 -1826.3396 -54.676838 -5466.9645 42.622364 2.319906 273.3881 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2446 ave 2446 max 2446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13118 ave 13118 max 13118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26236 ave 26236 max 26236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26236 Ave neighs/atom = 111.169 Neighbor list builds = 0 Dangerous builds = 0 236 -1006.46677699897 eV 2.31990601884802 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00