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 -65.4034 0) to (23.1223 65.4034 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20355 5.58291 5.10686 Created 658 atoms create_atoms CPU = 0.000639915 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20355 5.58291 5.10686 Created 658 atoms create_atoms CPU = 0.000463963 secs 658 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 = 7 39 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 12 atoms, new total = 1304 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 = 7 39 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) = 14.12 | 14.12 | 14.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5492.865 0 -5492.865 3409.0268 486 0 -5542.3102 0 -5542.3102 -8909.851 Loop time of 29.2159 on 1 procs for 486 steps with 1304 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 = -5492.86496562 -5542.30473843 -5542.31016443 Force two-norm initial, final = 39.8503 0.213002 Force max component initial, final = 10.9277 0.0485203 Final line search alpha, max atom move = 0.763621 0.0370511 Iterations, force evaluations = 486 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.08 | 29.08 | 29.08 | 0.0 | 99.54 Neigh | 0.056232 | 0.056232 | 0.056232 | 0.0 | 0.19 Comm | 0.048919 | 0.048919 | 0.048919 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03046 | | | 0.10 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7308 ave 7308 max 7308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79955 ave 79955 max 79955 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159910 ave 159910 max 159910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159910 Ave neighs/atom = 122.63 Neighbor list builds = 12 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 : 486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.13 | 14.13 | 14.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 486 0 -5542.3102 0 -5542.3102 -8909.851 15445.993 496 0 -5543.3858 0 -5543.3858 6281.2605 15308.924 Loop time of 0.400244 on 1 procs for 10 steps with 1304 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 = -5542.31016443 -5543.38574429 -5543.38577997 Force two-norm initial, final = 257.158 0.436341 Force max component initial, final = 238.886 0.252362 Final line search alpha, max atom move = 0.00123122 0.000310714 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39776 | 0.39776 | 0.39776 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001933 | | | 0.48 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7308 ave 7308 max 7308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79978 ave 79978 max 79978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159956 ave 159956 max 159956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159956 Ave neighs/atom = 122.666 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 = 7 39 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) = 13.01 | 13.01 | 13.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5543.3858 0 -5543.3858 6281.2605 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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 | | 1.907e-06 | | |100.00 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7323 ave 7323 max 7323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80345 ave 80345 max 80345 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160690 ave 160690 max 160690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160690 Ave neighs/atom = 123.229 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) = 13.01 | 13.01 | 13.01 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 -5543.3858 -5543.3858 22.915818 130.80677 5.1071554 6281.2605 6281.2605 26.175462 18794.973 22.633126 2.3824547 5825.8743 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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 | | 1.907e-06 | | |100.00 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7323 ave 7323 max 7323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80345 ave 80345 max 80345 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160690 ave 160690 max 160690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160690 Ave neighs/atom = 123.229 Neighbor list builds = 0 Dangerous builds = 0 1304 -5543.38577996516 eV 2.38245467133472 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29