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 -38.5199 0) to (22.2374 38.5199 6.24817) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.85195 5.4058 6.24817 Created 458 atoms create_atoms CPU = 0.000341177 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.85195 5.4058 6.24817 Created 458 atoms create_atoms CPU = 0.00019598 secs 458 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXyhMBix/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXyhMBix/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 = 8 27 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 18 atoms, new total = 898 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 = 8 27 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) = 9.208 | 9.208 | 9.208 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7155.0171 0 -7155.0171 64602.92 11 0 -18154.843 0 -18154.843 -237625.28 Loop time of 13.4594 on 1 procs for 11 steps with 898 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 = -7155.01706717 -18154.8381627 -18154.8427388 Force two-norm initial, final = 338.614 2573 Force max component initial, final = 142.561 794.289 Final line search alpha, max atom move = 1.99557e-09 1.58506e-06 Iterations, force evaluations = 11 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.438 | 13.438 | 13.438 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003803 | | | 0.03 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10199 ave 10199 max 10199 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: 68352 ave 68352 max 68352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68352 Ave neighs/atom = 76.1158 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.208 | 9.208 | 9.208 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -18154.843 0 -18154.843 -237625.28 10704.156 12 0 -18154.843 0 -18154.843 -80507.958 10704.156 Loop time of 0.779578 on 1 procs for 1 steps with 898 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18154.8427388 -18154.8427388 -18154.8428029 Force two-norm initial, final = 5122.37 3177.02 Force max component initial, final = 4419.19 2163.02 Final line search alpha, max atom move = 4.41964e-10 9.55977e-07 Iterations, force evaluations = 1 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77704 | 0.77704 | 0.77704 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001863 | | | 0.24 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10199 ave 10199 max 10199 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: 68340 ave 68340 max 68340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68340 Ave neighs/atom = 76.1024 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 = 8 27 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) = 8.714 | 8.714 | 8.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18154.843 0 -18154.843 -80507.958 Loop time of 9.53674e-07 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10199 ave 10199 max 10199 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: 68340 ave 68340 max 68340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68340 Ave neighs/atom = 76.1024 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) = 8.714 | 8.714 | 8.714 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 -18154.843 -18154.843 22.237405 77.039845 6.2481714 -80507.958 -80507.958 -323756.28 76850.519 5381.8892 1.8805005 775.44172 Loop time of 1.90735e-06 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10199 ave 10199 max 10199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34170 ave 34170 max 34170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68340 ave 68340 max 68340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68340 Ave neighs/atom = 76.1024 Neighbor list builds = 0 Dangerous builds = 0 898 -18154.842802857 eV 1.88050054474662 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14