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_Wagner_2007_Cu__SM_521856783904_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -57.0114 0) to (34.91 57.0114 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63065 5.51689 5.91144 Created 1492 atoms create_atoms CPU = 0.000467062 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63065 5.51689 5.91144 Created 1492 atoms create_atoms CPU = 0.000361919 secs 1492 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX1O924Z/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX1O924Z/Cu.meam with DATE: 2007-06-11 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 = 12 39 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 34 atoms, new total = 2950 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 = 12 39 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) = 16.41 | 16.41 | 16.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10358.132 0 -10358.132 879.71663 25 0 -10407.367 0 -10407.367 -6035.5453 Loop time of 1.00695 on 1 procs for 25 steps with 2950 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10358.131512 -10407.3660064 -10407.3670928 Force two-norm initial, final = 57.0649 1.25496 Force max component initial, final = 12.6964 0.209187 Final line search alpha, max atom move = 0.47886 0.100171 Iterations, force evaluations = 25 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0005 | 1.0005 | 1.0005 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025089 | 0.0025089 | 0.0025089 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003899 | | | 0.39 Nlocal: 2950 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7619 ave 7619 max 7619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113984 ave 113984 max 113984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227968 ave 227968 max 227968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227968 Ave neighs/atom = 77.2773 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.41 | 16.41 | 16.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -10407.367 0 -10407.367 -6035.5453 35296.059 28 0 -10407.626 0 -10407.626 -748.51316 35158.92 Loop time of 0.113898 on 1 procs for 3 steps with 2950 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10407.3670928 -10407.6262599 -10407.6263862 Force two-norm initial, final = 187.895 1.69685 Force max component initial, final = 134.771 0.758202 Final line search alpha, max atom move = 0.000838788 0.00063597 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11257 | 0.11257 | 0.11257 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001063 | | | 0.93 Nlocal: 2950 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7631 ave 7631 max 7631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114011 ave 114011 max 114011 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228022 ave 228022 max 228022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228022 Ave neighs/atom = 77.2956 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 = 12 39 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) = 15.29 | 15.29 | 15.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10407.626 0 -10407.626 -748.51316 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2950 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: 2950 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7639 ave 7639 max 7639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114044 ave 114044 max 114044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228088 ave 228088 max 228088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228088 Ave neighs/atom = 77.318 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) = 15.29 | 15.29 | 15.29 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 -10407.626 -10407.626 34.845772 114.02287 8.8489848 -748.51316 -748.51316 -34.487333 -2244.5636 33.511503 2.3097203 1191.9497 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2950 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: 2950 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7639 ave 7639 max 7639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114044 ave 114044 max 114044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228088 ave 228088 max 228088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228088 Ave neighs/atom = 77.318 Neighbor list builds = 0 Dangerous builds = 0 2950 -10407.6263861663 eV 2.30972033646024 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01