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 -45.9181 0) to (10.8222 45.9181 5.10161) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.01231 5.10161 5.10161 Created 218 atoms create_atoms CPU = 0.000328064 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.01231 5.10161 5.10161 Created 218 atoms create_atoms CPU = 0.000145912 secs 218 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXRHe1W2/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXRHe1W2/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 = 4 33 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 8 atoms, new total = 428 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 = 4 33 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) = 8.724 | 8.724 | 8.724 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 20165.434 0 20165.434 86409209 10 0 -7879.41 0 -7879.41 -1347621.8 Loop time of 3.97831 on 1 procs for 10 steps with 428 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 = 20165.4335144 -7879.40451673 -7879.40997166 Force two-norm initial, final = 256481 3709.92 Force max component initial, final = 108577 1845.12 Final line search alpha, max atom move = 8.71159e-10 1.60739e-06 Iterations, force evaluations = 10 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9707 | 3.9707 | 3.9707 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006222 | 0.006222 | 0.006222 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001419 | | | 0.04 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9166 ave 9166 max 9166 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: 32768 ave 32768 max 32768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32768 Ave neighs/atom = 76.5607 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 : 10 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.725 | 8.725 | 8.725 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10 0 -7879.41 0 -7879.41 -1347621.8 5070.3132 11 0 -7879.4102 0 -7879.4102 -827418.52 5070.313 Loop time of 0.509573 on 1 procs for 1 steps with 428 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 = -7879.40997166 -7879.40997166 -7879.41022202 Force two-norm initial, final = 4229.37 2605.88 Force max component initial, final = 2029.55 1240.79 Final line search alpha, max atom move = 1.92468e-09 2.38814e-06 Iterations, force evaluations = 1 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50739 | 0.50739 | 0.50739 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001553 | | | 0.30 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9190 ave 9190 max 9190 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: 32484 ave 32484 max 32484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32484 Ave neighs/atom = 75.8972 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 = 4 33 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) = 8.231 | 8.231 | 8.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7879.4102 0 -7879.4102 -827418.52 Loop time of 1.19209e-06 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9190 ave 9190 max 9190 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: 32484 ave 32484 max 32484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32484 Ave neighs/atom = 75.8972 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) = 8.231 | 8.231 | 8.231 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 -7879.4102 -7879.4102 10.82215 91.836205 5.1016104 -827418.52 -827418.52 -8253.68 -2081921.3 -392080.59 2.3611543 292.69288 Loop time of 2.14577e-06 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9190 ave 9190 max 9190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16242 ave 16242 max 16242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32484 ave 32484 max 32484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32484 Ave neighs/atom = 75.8972 Neighbor list builds = 0 Dangerous builds = 0 428 -7879.41022201778 eV 2.36115426881014 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04