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_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -42.0617 0) to (9.91308 42.0617 5.72332) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60872 7.00961 5.72332 Created 151 atoms create_atoms CPU = 0.000263929 secs 151 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.60872 7.00961 5.72332 Created 151 atoms create_atoms CPU = 0.000123978 secs 151 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 3 24 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 14 atoms, new total = 288 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 3 24 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) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -967.1175 0 -967.1175 -96.073029 2 0 -967.11986 0 -967.11986 -95.609714 Loop time of 0.028671 on 1 procs for 2 steps with 288 atoms 104.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -967.117497296 -967.119162613 -967.119861309 Force two-norm initial, final = 0.174967 0.0636843 Force max component initial, final = 0.046425 0.0138179 Final line search alpha, max atom move = 1 0.0138179 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028505 | 0.028505 | 0.028505 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.606e-05 | | | 0.27 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2417 ave 2417 max 2417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12368 ave 12368 max 12368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24736 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 85.8889 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 : 2 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2 0 -967.11986 0 -967.11986 -95.609714 4772.8057 3 0 -967.11989 0 -967.11989 -220.35692 4773.5563 Loop time of 0.0190821 on 1 procs for 1 steps with 288 atoms 104.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -967.119861309 -967.119861309 -967.119893502 Force two-norm initial, final = 0.57875 0.0643519 Force max component initial, final = 0.406753 0.013788 Final line search alpha, max atom move = 0.00245849 3.38978e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018903 | 0.018903 | 0.018903 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001311 | | | 0.69 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2417 ave 2417 max 2417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12368 ave 12368 max 12368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24736 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 85.8889 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 3 24 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) = 9.629 | 9.629 | 9.629 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -967.11989 0 -967.11989 -220.35692 Loop time of 9.53674e-07 on 1 procs for 0 steps with 288 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2417 ave 2417 max 2417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12368 ave 12368 max 12368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24736 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 85.8889 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) = 9.629 | 9.629 | 9.629 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 -967.11989 -967.11989 9.9138633 84.1234 5.7237717 -220.35692 -220.35692 -2.4168604 -656.23702 -2.4168604 2.8588736 131.05035 Loop time of 1.90735e-06 on 1 procs for 0 steps with 288 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2417 ave 2417 max 2417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12368 ave 12368 max 12368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24736 ave 24736 max 24736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24736 Ave neighs/atom = 85.8889 Neighbor list builds = 0 Dangerous builds = 0 288 -967.119893502368 eV 2.85887356834729 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00