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 -40.5009 0) to (20.249 40.5009 2.86365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.23985 3.23985 2.86365 Created 202 atoms create_atoms CPU = 0.000200987 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.23985 3.23985 2.86365 Created 202 atoms create_atoms CPU = 5.50747e-05 secs 202 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 = 6 24 1 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 = 396 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 = 6 24 1 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) = 10.92 | 10.92 | 10.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1681.101 0 -1681.101 4359.3919 32 0 -1692.2659 0 -1692.2659 -11112.861 Loop time of 0.772233 on 1 procs for 32 steps with 396 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1681.10099218 -1692.26481883 -1692.2659238 Force two-norm initial, final = 20.8469 0.096773 Force max component initial, final = 6.49136 0.0140511 Final line search alpha, max atom move = 1 0.0140511 Iterations, force evaluations = 32 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76988 | 0.76988 | 0.76988 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008414 | | | 0.11 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21974 ave 21974 max 21974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43948 ave 43948 max 43948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43948 Ave neighs/atom = 110.98 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.92 | 10.92 | 10.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -1692.2659 0 -1692.2659 -11112.861 4696.9786 39 0 -1692.4029 0 -1692.4029 -72.965712 4666.287 Loop time of 0.142783 on 1 procs for 7 steps with 396 atoms 105.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1692.2659238 -1692.40243515 -1692.40289139 Force two-norm initial, final = 50.9603 0.935617 Force max component initial, final = 43.2738 0.92426 Final line search alpha, max atom move = 0.000355786 0.000328839 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14181 | 0.14181 | 0.14181 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007417 | | | 0.52 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850 ave 3850 max 3850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22136 ave 22136 max 22136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44272 ave 44272 max 44272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44272 Ave neighs/atom = 111.798 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 = 6 24 1 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) = 9.795 | 9.795 | 9.795 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1692.4029 0 -1692.4029 -72.965712 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850 ave 3850 max 3850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22136 ave 22136 max 22136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44272 ave 44272 max 44272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44272 Ave neighs/atom = 111.798 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) = 9.795 | 9.795 | 9.795 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 -1692.4029 -1692.4029 20.236267 81.001861 2.8467284 -72.965712 -72.965712 317.14599 -536.62885 0.58572925 2.3531541 148.29836 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850 ave 3850 max 3850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22136 ave 22136 max 22136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44272 ave 44272 max 44272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44272 Ave neighs/atom = 111.798 Neighbor list builds = 0 Dangerous builds = 0 396 -1692.40289139329 eV 2.35315407467134 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01