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 -41.4493 0) to (29.3065 41.4493 5.10161) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.21653 5.65168 5.10161 Created 532 atoms create_atoms CPU = 0.000299931 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.21653 5.65168 5.10161 Created 532 atoms create_atoms CPU = 0.000215054 secs 532 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiCVc5l/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiCVc5l/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 = 11 29 2 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 20 atoms, new total = 1044 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 = 11 29 2 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) = 9.646 | 9.646 | 9.646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8233.2412 0 -8233.2412 106541.52 23 0 -26066.521 0 -26066.521 -6320183.4 Loop time of 13.5335 on 1 procs for 23 steps with 1044 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 = -8233.24122172 -26066.5114134 -26066.5210746 Force two-norm initial, final = 533.976 56475.8 Force max component initial, final = 117.172 20624.8 Final line search alpha, max atom move = 1.13529e-09 2.34152e-05 Iterations, force evaluations = 23 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.516 | 13.516 | 13.516 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013626 | 0.013626 | 0.013626 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003773 | | | 0.03 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11936 ave 11936 max 11936 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: 79816 ave 79816 max 79816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79816 Ave neighs/atom = 76.4521 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.646 | 9.646 | 9.646 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -26066.521 0 -26066.521 -6320183.4 12394.204 25 0 -26066.557 0 -26066.557 -16423443 12394.217 Loop time of 1.64331 on 1 procs for 2 steps with 1044 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -26066.5210746 -26066.5543557 -26066.5572992 Force two-norm initial, final = 100580 157071 Force max component initial, final = 79851.9 130198 Final line search alpha, max atom move = 6.02668e-11 7.84664e-06 Iterations, force evaluations = 2 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.638 | 1.638 | 1.638 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003897 | | | 0.24 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11936 ave 11936 max 11936 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: 77304 ave 77304 max 77304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77304 Ave neighs/atom = 74.046 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 = 11 29 2 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) = 9.153 | 9.153 | 9.153 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -26066.557 0 -26066.557 -16423443 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11936 ave 11936 max 11936 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: 77304 ave 77304 max 77304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77304 Ave neighs/atom = 74.046 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) = 9.153 | 9.153 | 9.153 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 -26066.557 -26066.557 29.306569 82.898575 5.1016075 -16423443 -16423443 -16830516 -24566396 -7873417.7 2.3381602 633.25758 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1044 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 | | 2.146e-06 | | |100.00 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11936 ave 11936 max 11936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38652 ave 38652 max 38652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77304 ave 77304 max 77304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77304 Ave neighs/atom = 74.046 Neighbor list builds = 0 Dangerous builds = 0 1044 -26066.5572991578 eV 2.33816018257222 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15