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 -41.492 0) to (29.3367 41.492 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.22294 5.6575 5.10686 Created 531 atoms create_atoms CPU = 0.000323057 secs 531 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.22294 5.6575 5.10686 Created 531 atoms create_atoms CPU = 0.000200033 secs 531 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 25 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 22 atoms, new total = 1040 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 25 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) = 13.26 | 13.26 | 13.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4353.4674 0 -4353.4674 1854.7495 420 0 -4417.262 0 -4417.262 -20532.377 Loop time of 21.0746 on 1 procs for 420 steps with 1040 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4353.46742171 -4417.25766086 -4417.26197942 Force two-norm initial, final = 44.0025 0.210375 Force max component initial, final = 8.7744 0.048881 Final line search alpha, max atom move = 0.639982 0.031283 Iterations, force evaluations = 420 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.968 | 20.968 | 20.968 | 0.0 | 99.50 Neigh | 0.054001 | 0.054001 | 0.054001 | 0.0 | 0.26 Comm | 0.030581 | 0.030581 | 0.030581 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02165 | | | 0.10 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507 ave 5507 max 5507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58646 ave 58646 max 58646 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117292 ave 117292 max 117292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117292 Ave neighs/atom = 112.781 Neighbor list builds = 15 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 : 420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.27 | 13.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 420 0 -4417.262 0 -4417.262 -20532.377 12432.536 438 0 -4421.663 0 -4421.663 18007.979 12145.399 Loop time of 0.679717 on 1 procs for 18 steps with 1040 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4417.26197942 -4421.66297281 -4421.66299828 Force two-norm initial, final = 490.571 1.01128 Force max component initial, final = 410.565 0.603823 Final line search alpha, max atom move = 0.00292923 0.00176873 Iterations, force evaluations = 18 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67644 | 0.67644 | 0.67644 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00257 | | | 0.38 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58639 ave 58639 max 58639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117278 ave 117278 max 117278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117278 Ave neighs/atom = 112.767 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 = 9 25 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) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4421.663 0 -4421.663 18007.979 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5585 ave 5585 max 5585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119588 ave 119588 max 119588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119588 Ave neighs/atom = 114.988 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) = 12.14 | 12.14 | 12.14 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 -4421.663 -4421.663 29.140484 82.983949 5.0225115 18007.979 18007.979 -79.121312 54173.544 -70.484134 2.3524057 1549.4294 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5585 ave 5585 max 5585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119588 ave 119588 max 119588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119588 Ave neighs/atom = 114.988 Neighbor list builds = 0 Dangerous builds = 0 1040 -4421.66299828023 eV 2.35240568210604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21