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_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60738 3.60738 3.60738 Created orthogonal box = (0 -69.0169 0) to (39.8449 69.0169 6.24817) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87875 5.27971 6.24817 Created 1465 atoms create_atoms CPU = 0.000745058 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87875 5.27971 6.24817 Created 1465 atoms create_atoms CPU = 0.000511885 secs 1465 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuQZ3ml/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuQZ3ml/CCu_v2.bop.table with DATE: 2015-07-06 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 = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 14 49 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 30 atoms, new total = 2900 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 = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 14 49 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -23637.122 0 -23637.122 8888.6719 16 0 -28149.746 0 -28149.746 -188161.72 Loop time of 24.8603 on 1 procs for 16 steps with 2900 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 = -23637.122062 -28149.7409109 -28149.7457888 Force two-norm initial, final = 253.047 2653.52 Force max component initial, final = 91.0704 1126.35 Final line search alpha, max atom move = 1.40062e-09 1.57759e-06 Iterations, force evaluations = 16 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.837 | 24.837 | 24.837 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006284 | | | 0.03 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23695 ave 23695 max 23695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223020 ave 223020 max 223020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223020 Ave neighs/atom = 76.9034 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -28149.746 0 -28149.746 -188161.72 34364.553 17 0 -28149.746 0 -28149.746 -134675.07 34364.551 Loop time of 2.84561 on 1 procs for 1 steps with 2900 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -28149.7457888 -28149.7457888 -28149.7459631 Force two-norm initial, final = 7289.14 5180.11 Force max component initial, final = 6345.74 4466.9 Final line search alpha, max atom move = 6.1557e-10 2.74969e-06 Iterations, force evaluations = 1 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8382 | 2.8382 | 2.8382 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018022 | 0.0018022 | 0.0018022 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005622 | | | 0.20 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23673 ave 23673 max 23673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221476 ave 221476 max 221476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221476 Ave neighs/atom = 76.371 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 = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 14 49 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.65 | 16.65 | 16.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -28149.746 0 -28149.746 -134675.07 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2900 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 | | 1.192e-06 | | |100.00 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23673 ave 23673 max 23673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221476 ave 221476 max 221476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221476 Ave neighs/atom = 76.371 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) = 16.65 | 16.65 | 16.65 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 -28149.746 -28149.746 39.844851 138.03383 6.2481713 -134675.07 -134675.07 -208259.84 -112124.83 -83640.54 2.2302178 1249.2295 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23673 ave 23673 max 23673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110738 ave 110738 max 110738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221476 ave 221476 max 221476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221476 Ave neighs/atom = 76.371 Neighbor list builds = 0 Dangerous builds = 0 2900 -28149.7459631122 eV 2.23021777316113 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28