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 -43.5918 0) to (53.3844 43.5918 8.83625) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11905 5.37389 5.89083 Created 1755 atoms create_atoms CPU = 0.00078392 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11905 5.37389 5.89083 Created 1755 atoms create_atoms CPU = 0.000602007 secs 1755 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvtyzRk/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvtyzRk/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 = 19 31 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 48 atoms, new total = 3462 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 = 19 31 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) = 16.87 | 16.87 | 16.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 113680.58 0 113680.58 36999.767 14 0 -41338.877 0 -41338.877 -618276.74 Loop time of 43.4332 on 1 procs for 14 steps with 3462 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 = 113680.581055 -41338.8533075 -41338.8773348 Force two-norm initial, final = 500.382 6196.88 Force max component initial, final = 103.018 1236.97 Final line search alpha, max atom move = 1.3402e-09 1.65779e-06 Iterations, force evaluations = 14 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.403 | 43.403 | 43.403 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020926 | 0.020926 | 0.020926 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009592 | | | 0.02 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18912 ave 18912 max 18912 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: 264828 ave 264828 max 264828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264828 Ave neighs/atom = 76.4957 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.87 | 16.87 | 16.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -41338.877 0 -41338.877 -618276.74 41126.046 15 0 -41338.878 0 -41338.878 -543926.54 41126.045 Loop time of 2.26155 on 1 procs for 1 steps with 3462 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 = -41338.8773348 -41338.8773348 -41338.8777418 Force two-norm initial, final = 16890.5 14615.5 Force max component initial, final = 15679.4 13511 Final line search alpha, max atom move = 4.98265e-10 6.73208e-06 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2576 | 2.2576 | 2.2576 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002959 | | | 0.13 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18926 ave 18926 max 18926 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: 264522 ave 264522 max 264522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264522 Ave neighs/atom = 76.4073 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 = 19 31 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) = 15.5 | 15.5 | 15.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -41338.878 0 -41338.878 -543926.54 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3462 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: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18926 ave 18926 max 18926 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: 264522 ave 264522 max 264522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264522 Ave neighs/atom = 76.4073 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) = 15.5 | 15.5 | 15.5 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 -41338.878 -41338.878 53.384399 87.183574 8.8362485 -543926.54 -543926.54 -34131.529 -1071288.8 -526359.31 2.1746808 2292.1564 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3462 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: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18926 ave 18926 max 18926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132261 ave 132261 max 132261 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264522 ave 264522 max 264522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264522 Ave neighs/atom = 76.4073 Neighbor list builds = 0 Dangerous builds = 0 3462 -41338.8777417554 eV 2.17468077477803 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:46