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_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62039 3.62039 3.62039 Created orthogonal box = (0 -69.2657 0) to (39.9885 69.2657 6.27069) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89994 5.29874 6.27069 Created 1466 atoms create_atoms CPU = 0.000623941 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89994 5.29874 6.27069 Created 1466 atoms create_atoms CPU = 0.000503063 secs 1466 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 = 14 47 3 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 26 atoms, new total = 2906 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 = 14 47 3 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) = 17.15 | 17.15 | 17.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10209.603 0 -10209.603 3421.6836 49 0 -10259.357 0 -10259.357 -5540.9051 Loop time of 1.53461 on 1 procs for 49 steps with 2906 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10209.6025488 -10259.3489856 -10259.3567298 Force two-norm initial, final = 58.4845 0.252448 Force max component initial, final = 9.64003 0.043177 Final line search alpha, max atom move = 1 0.043177 Iterations, force evaluations = 49 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5161 | 1.5161 | 1.5161 | 0.0 | 98.79 Neigh | 0.0084441 | 0.0084441 | 0.0084441 | 0.0 | 0.55 Comm | 0.0048516 | 0.0048516 | 0.0048516 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005216 | | | 0.34 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112444 ave 112444 max 112444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224888 ave 224888 max 224888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224888 Ave neighs/atom = 77.3875 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.15 | 17.15 | 17.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -10259.357 0 -10259.357 -5540.9051 34737.508 52 0 -10259.49 0 -10259.49 -1720.3368 34643.729 Loop time of 0.132391 on 1 procs for 3 steps with 2906 atoms 105.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10259.3567298 -10259.4885856 -10259.4895214 Force two-norm initial, final = 135.399 0.276463 Force max component initial, final = 105.103 0.0466488 Final line search alpha, max atom move = 0.000157765 7.35955e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13071 | 0.13071 | 0.13071 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001329 | | | 1.00 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112500 ave 112500 max 112500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225000 ave 225000 max 225000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225000 Ave neighs/atom = 77.426 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 = 14 47 3 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) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10259.49 0 -10259.49 -1720.3368 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112514 ave 112514 max 112514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225028 ave 225028 max 225028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225028 Ave neighs/atom = 77.4357 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) = 16.03 | 16.03 | 16.03 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 -10259.49 -10259.49 39.91891 138.53139 6.2646637 -1720.3368 -1720.3368 -2.1536231 -5157.2643 -1.5923312 2.3062164 1109.5103 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112514 ave 112514 max 112514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225028 ave 225028 max 225028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225028 Ave neighs/atom = 77.4357 Neighbor list builds = 0 Dangerous builds = 0 2906 -10259.4895213854 eV 2.30621637354456 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01