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 = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -38.5596 0) to (27.2632 38.5596 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26132 6.08779 5.10686 Created 458 atoms create_atoms CPU = 0.000407934 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26132 6.08779 5.10686 Created 458 atoms create_atoms CPU = 0.000288963 secs 458 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 = 9 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 24 atoms, new total = 892 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 = 9 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) = 12.86 | 12.86 | 12.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3747.6145 0 -3747.6145 -9312.38 50 0 -3766.801 0 -3766.801 -28462.893 Loop time of 1.80739 on 1 procs for 50 steps with 892 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 = -3747.6144637 -3766.79741152 -3766.80095968 Force two-norm initial, final = 10.6941 0.170565 Force max component initial, final = 3.57584 0.0222345 Final line search alpha, max atom move = 1 0.0222345 Iterations, force evaluations = 50 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7999 | 1.7999 | 1.7999 | 0.0 | 99.59 Neigh | 0.002363 | 0.002363 | 0.002363 | 0.0 | 0.13 Comm | 0.0030088 | 0.0030088 | 0.0030088 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002118 | | | 0.12 Nlocal: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4980 ave 4980 max 4980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51854 ave 51854 max 51854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103708 ave 103708 max 103708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103708 Ave neighs/atom = 116.265 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3766.801 0 -3766.801 -28462.893 10737.262 75 0 -3769.9029 0 -3769.9029 152.12944 10548.093 Loop time of 0.504842 on 1 procs for 25 steps with 892 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 = -3766.80095968 -3769.90263954 -3769.90285473 Force two-norm initial, final = 311.141 1.17913 Force max component initial, final = 285.78 0.70388 Final line search alpha, max atom move = 0.00204032 0.00143614 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50135 | 0.50135 | 0.50135 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002724 | | | 0.54 Nlocal: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51686 ave 51686 max 51686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103372 ave 103372 max 103372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103372 Ave neighs/atom = 115.888 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 = 8 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) = 11.73 | 11.73 | 11.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3769.9029 0 -3769.9029 152.12944 Loop time of 9.53674e-07 on 1 procs for 0 steps with 892 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: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5018 ave 5018 max 5018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53832 ave 53832 max 53832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107664 ave 107664 max 107664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107664 Ave neighs/atom = 120.7 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) = 11.73 | 11.73 | 11.73 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 -3769.9029 -3769.9029 26.603338 77.119185 5.1413289 152.12944 152.12944 104.32649 435.50803 -83.446206 2.3479714 970.02108 Loop time of 9.53674e-07 on 1 procs for 0 steps with 892 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: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5018 ave 5018 max 5018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53832 ave 53832 max 53832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107664 ave 107664 max 107664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107664 Ave neighs/atom = 120.7 Neighbor list builds = 0 Dangerous builds = 0 892 -3769.9028547292 eV 2.34797140752619 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02