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 -71.4262 0) to (43.7372 71.4262 8.83625) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05804 5.10161 5.89083 Created 2357 atoms create_atoms CPU = 0.000880003 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05804 5.10161 5.89083 Created 2357 atoms create_atoms CPU = 0.000756025 secs 2357 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXjQVsck/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXjQVsck/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 = 16 50 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 58 atoms, new total = 4656 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 = 16 50 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) = 19.27 | 19.27 | 19.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 32859.98 0 32859.98 5271.0272 12 0 -51292.548 0 -51292.548 -375367.96 Loop time of 40.2432 on 1 procs for 12 steps with 4656 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 = 32859.9798656 -51292.5331669 -51292.5479953 Force two-norm initial, final = 464.251 4902.71 Force max component initial, final = 95.6572 1123.84 Final line search alpha, max atom move = 1.48519e-09 1.66911e-06 Iterations, force evaluations = 12 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.215 | 40.215 | 40.215 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019178 | 0.019178 | 0.019178 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008936 | | | 0.02 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24786 ave 24786 max 24786 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: 358152 ave 358152 max 358152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358152 Ave neighs/atom = 76.9227 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.27 | 19.27 | 19.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -51292.548 0 -51292.548 -375367.96 55208.528 13 0 -51292.549 0 -51292.549 -256501.96 55208.524 Loop time of 3.92002 on 1 procs for 1 steps with 4656 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 = -51292.5479953 -51292.5479953 -51292.5485027 Force two-norm initial, final = 11130.7 5737.37 Force max component initial, final = 9667.68 3865.67 Final line search alpha, max atom move = 4.04053e-10 1.56193e-06 Iterations, force evaluations = 1 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9133 | 3.9133 | 3.9133 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00514 | | | 0.13 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24786 ave 24786 max 24786 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: 357408 ave 357408 max 357408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357408 Ave neighs/atom = 76.7629 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 = 16 50 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) = 17.9 | 17.9 | 17.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -51292.549 0 -51292.549 -256501.96 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4656 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: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24786 ave 24786 max 24786 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: 357408 ave 357408 max 357408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357408 Ave neighs/atom = 76.7629 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) = 17.9 | 17.9 | 17.9 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 -51292.549 -51292.549 43.737197 142.85231 8.8362486 -256501.96 -256501.96 -112183.42 -602818.25 -54504.198 2.3231028 2263.969 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4656 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: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24786 ave 24786 max 24786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178704 ave 178704 max 178704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357408 ave 357408 max 357408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357408 Ave neighs/atom = 76.7629 Neighbor list builds = 0 Dangerous builds = 0 4656 -51292.5485026808 eV 2.32310276917032 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:45