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 -56.8127 0) to (34.7883 56.8127 8.83625) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61102 5.49766 5.89083 Created 1491 atoms create_atoms CPU = 0.000715971 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61102 5.49766 5.89083 Created 1491 atoms create_atoms CPU = 0.000566959 secs 1491 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgcq0iS/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgcq0iS/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 = 13 40 4 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 33 atoms, new total = 2949 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 = 13 40 4 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) = 16.38 | 16.38 | 16.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -23900.368 0 -23900.368 28022.694 13 0 -37278.967 0 -37278.967 -289902.33 Loop time of 30.0953 on 1 procs for 13 steps with 2949 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23900.3683057 -37278.9620111 -37278.967183 Force two-norm initial, final = 398.769 2933.1 Force max component initial, final = 58.5569 1041.12 Final line search alpha, max atom move = 1.62006e-09 1.68668e-06 Iterations, force evaluations = 13 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.072 | 30.072 | 30.072 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00687 | | | 0.02 Nlocal: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18065 ave 18065 max 18065 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: 226566 ave 226566 max 226566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226566 Ave neighs/atom = 76.8281 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.38 | 16.38 | 16.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -37278.967 0 -37278.967 -289902.33 34928.298 14 0 -37278.967 0 -37278.967 -263416.46 34928.298 Loop time of 2.49829 on 1 procs for 1 steps with 2949 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 = -37278.967183 -37278.967183 -37278.9672578 Force two-norm initial, final = 3032.69 2764.77 Force max component initial, final = 1041.12 948.974 Final line search alpha, max atom move = 5.28216e-09 5.01263e-06 Iterations, force evaluations = 1 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4933 | 2.4933 | 2.4933 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003827 | | | 0.15 Nlocal: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18065 ave 18065 max 18065 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: 225882 ave 225882 max 225882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225882 Ave neighs/atom = 76.5961 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 = 13 40 4 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) = 15.01 | 15.01 | 15.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -37278.967 0 -37278.967 -263416.46 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2949 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: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18065 ave 18065 max 18065 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: 225882 ave 225882 max 225882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225882 Ave neighs/atom = 76.5961 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) = 15.01 | 15.01 | 15.01 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 -37278.967 -37278.967 34.788346 113.62548 8.8362487 -263416.46 -263416.46 -31486.641 -748788.76 -9973.9671 2.2711781 1311.4286 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2949 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: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18065 ave 18065 max 18065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112941 ave 112941 max 112941 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225882 ave 225882 max 225882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225882 Ave neighs/atom = 76.5961 Neighbor list builds = 0 Dangerous builds = 0 2949 -37278.9672578062 eV 2.27117811985583 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:33