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_EtesamiAsadi_2018_Fe__SM_267016608755_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 -53.7954 0) to (26.8963 53.7954 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.92867 3.92867 2.851 Created 357 atoms create_atoms CPU = 0.000252008 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.92867 3.92867 2.851 Created 357 atoms create_atoms CPU = 0.000118971 secs 357 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 ghost atom cutoff = 6 binsize = 3, bins = 9 36 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 = 706 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 ghost atom cutoff = 6 binsize = 3, bins = 9 36 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) = 11.27 | 11.27 | 11.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3002.3198 0 -3002.3198 345.82863 23 0 -3017.6554 0 -3017.6554 -7982.254 Loop time of 0.287428 on 1 procs for 23 steps with 706 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3002.31982463 -3017.65277627 -3017.6554036 Force two-norm initial, final = 27.028 0.169904 Force max component initial, final = 12.204 0.0596178 Final line search alpha, max atom move = 1 0.0596178 Iterations, force evaluations = 23 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28406 | 0.28406 | 0.28406 | 0.0 | 98.83 Neigh | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.49 Comm | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007946 | | | 0.28 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4929 ave 4929 max 4929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22661 ave 22661 max 22661 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45322 ave 45322 max 45322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45322 Ave neighs/atom = 64.1955 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.27 | 11.27 | 11.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -3017.6554 0 -3017.6554 -7982.254 8250.2038 31 0 -3017.9272 0 -3017.9272 1165.3983 8205.9462 Loop time of 0.097487 on 1 procs for 8 steps with 706 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.6554036 -3017.92713172 -3017.92716312 Force two-norm initial, final = 85.2666 0.254118 Force max component initial, final = 82.8438 0.0458363 Final line search alpha, max atom move = 0.00116156 5.32415e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096033 | 0.096033 | 0.096033 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001117 | | | 1.15 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4929 ave 4929 max 4929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22668 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45336 ave 45336 max 45336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45336 Ave neighs/atom = 64.2153 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 ghost atom cutoff = 6 binsize = 3, bins = 9 36 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) = 10.15 | 10.15 | 10.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3017.9272 0 -3017.9272 1165.3983 Loop time of 9.53674e-07 on 1 procs for 0 steps with 706 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4929 ave 4929 max 4929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22683 ave 22683 max 22683 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45366 ave 45366 max 45366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45366 Ave neighs/atom = 64.2578 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) = 10.15 | 10.15 | 10.15 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 -3017.9272 -3017.9272 26.936799 107.59082 2.8314406 1165.3983 1165.3983 6.6704441 3481.8045 7.7198914 2.2770599 428.65055 Loop time of 9.53674e-07 on 1 procs for 0 steps with 706 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4929 ave 4929 max 4929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22683 ave 22683 max 22683 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45366 ave 45366 max 45366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45366 Ave neighs/atom = 64.2578 Neighbor list builds = 0 Dangerous builds = 0 706 -3017.92716312067 eV 2.27705992103598 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00