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 -42.2197 0) to (21.108 42.2197 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9666 4.9666 3.62 Created 273 atoms create_atoms CPU = 0.000240088 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9666 4.9666 3.62 Created 273 atoms create_atoms CPU = 9.58443e-05 secs 273 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXViAmbg/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXViAmbg/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 = 8 29 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 7 atoms, new total = 539 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 = 8 29 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) = 11.06 | 11.06 | 11.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1883.3515 0 -1883.3515 4516.1716 20 0 -1896.5768 0 -1896.5768 -1610.3302 Loop time of 0.187995 on 1 procs for 20 steps with 539 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1883.35154542 -1896.57576665 -1896.57676684 Force two-norm initial, final = 32.0912 0.281606 Force max component initial, final = 9.64792 0.0900851 Final line search alpha, max atom move = 0.190584 0.0171688 Iterations, force evaluations = 20 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18621 | 0.18621 | 0.18621 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006797 | | | 0.36 Nlocal: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20786 ave 20786 max 20786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41572 ave 41572 max 41572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41572 Ave neighs/atom = 77.128 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.06 | 11.06 | 11.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -1896.5768 0 -1896.5768 -1610.3302 6452.1113 22 0 -1896.5911 0 -1896.5911 1273.168 6438.4744 Loop time of 0.0116179 on 1 procs for 2 steps with 539 atoms 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1896.57676684 -1896.59019543 -1896.59111324 Force two-norm initial, final = 18.7173 1.78189 Force max component initial, final = 15.8766 1.72427 Final line search alpha, max atom move = 0.000234597 0.000404509 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011359 | 0.011359 | 0.011359 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001903 | | | 1.64 Nlocal: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20757 ave 20757 max 20757 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41514 ave 41514 max 41514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41514 Ave neighs/atom = 77.0204 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 = 8 29 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) = 9.931 | 9.931 | 9.931 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1896.5911 0 -1896.5911 1273.168 Loop time of 9.53674e-07 on 1 procs for 0 steps with 539 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: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20760 ave 20760 max 20760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41520 ave 41520 max 41520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41520 Ave neighs/atom = 77.0315 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) = 9.931 | 9.931 | 9.931 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 -1896.5911 -1896.5911 21.078228 84.439423 3.6174591 1273.168 1273.168 -77.272048 3468.0032 428.77301 2.2964456 318.87224 Loop time of 9.53674e-07 on 1 procs for 0 steps with 539 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: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20760 ave 20760 max 20760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41520 ave 41520 max 41520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41520 Ave neighs/atom = 77.0315 Neighbor list builds = 0 Dangerous builds = 0 539 -1896.591113245 eV 2.29644561085824 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00