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 -37.9934 0) to (13.4317 37.9934 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.88425 4.31711 4.04981 Created 178 atoms create_atoms CPU = 0.000188828 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.88425 4.31711 4.04981 Created 178 atoms create_atoms CPU = 7.70092e-05 secs 178 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 = 4 23 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 8 atoms, new total = 348 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 = 4 23 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) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1474.5255 0 -1474.5255 2749.7746 41 0 -1485.4129 0 -1485.4129 -10218.052 Loop time of 0.8713 on 1 procs for 41 steps with 348 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 = -1474.52552931 -1485.4117324 -1485.41291022 Force two-norm initial, final = 26.1806 0.0991372 Force max component initial, final = 9.16108 0.0197102 Final line search alpha, max atom move = 1 0.0197102 Iterations, force evaluations = 41 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8679 | 0.8679 | 0.8679 | 0.0 | 99.61 Neigh | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.11 Comm | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008838 | | | 0.10 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19392 ave 19392 max 19392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38784 ave 38784 max 38784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38784 Ave neighs/atom = 111.448 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1485.4129 0 -1485.4129 -10218.052 4133.3605 45 0 -1485.4969 0 -1485.4969 -474.51338 4109.4959 Loop time of 0.080893 on 1 procs for 4 steps with 348 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1485.41291022 -1485.4965933 -1485.49686824 Force two-norm initial, final = 40.8911 0.535098 Force max component initial, final = 30.6444 0.508125 Final line search alpha, max atom move = 0.000468307 0.000237959 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080424 | 0.080424 | 0.080424 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003569 | | | 0.44 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2916 ave 2916 max 2916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38736 ave 38736 max 38736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38736 Ave neighs/atom = 111.31 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 = 4 23 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) = 9.777 | 9.777 | 9.777 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1485.4969 0 -1485.4969 -474.51338 Loop time of 1.19209e-06 on 1 procs for 0 steps with 348 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: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2916 ave 2916 max 2916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19372 ave 19372 max 19372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38744 ave 38744 max 38744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38744 Ave neighs/atom = 111.333 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) = 9.777 | 9.777 | 9.777 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 -1485.4969 -1485.4969 13.397641 75.986835 4.0366571 -474.51338 -474.51338 197.60152 -1585.1537 -35.987959 2.2939377 271.9124 Loop time of 2.14577e-06 on 1 procs for 0 steps with 348 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 | | 2.146e-06 | | |100.00 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2916 ave 2916 max 2916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19372 ave 19372 max 19372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38744 ave 38744 max 38744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38744 Ave neighs/atom = 111.333 Neighbor list builds = 0 Dangerous builds = 0 348 -1485.49686823765 eV 2.29393765767477 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01