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 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -32.9364 0) to (23.2876 32.9364 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93978 4.49094 4.05384 Created 266 atoms create_atoms CPU = 0.000259876 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93978 4.49094 4.05384 Created 266 atoms create_atoms CPU = 0.000140905 secs 266 atoms in group lower Displacing atoms ... 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 9 24 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 520 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.46 | 4.46 | 4.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2209.4793 0 -2209.4793 -263.77973 66 0 -2230.796 0 -2230.796 -16593.865 Loop time of 0.0789609 on 1 procs for 66 steps with 520 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.47927306 -2230.79378107 -2230.79597796 Force two-norm initial, final = 31.0706 0.177855 Force max component initial, final = 10.4276 0.0339931 Final line search alpha, max atom move = 1 0.0339931 Iterations, force evaluations = 66 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073989 | 0.073989 | 0.073989 | 0.0 | 93.70 Neigh | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 1.55 Comm | 0.0021727 | 0.0021727 | 0.0021727 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001576 | | | 2.00 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 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: 31376 ave 31376 max 31376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31376 Ave neighs/atom = 60.3385 Neighbor list builds = 1 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -2230.796 0 -2230.796 -16593.865 6218.6705 73 0 -2231.0873 0 -2231.0873 -2242.5706 6168.7821 Loop time of 0.00678802 on 1 procs for 7 steps with 520 atoms 147.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.79597796 -2231.08680036 -2231.08726226 Force two-norm initial, final = 93.7898 0.235894 Force max component initial, final = 79.9805 0.0498671 Final line search alpha, max atom move = 0.000292741 1.45981e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0059955 | 0.0059955 | 0.0059955 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006382 | | | 9.40 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2668 ave 2668 max 2668 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: 30980 ave 30980 max 30980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30980 Ave neighs/atom = 59.5769 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (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) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2231.0873 0 -2231.0873 -2242.5706 Loop time of 1.19209e-06 on 1 procs for 0 steps with 520 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: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2677 ave 2677 max 2677 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: 31820 ave 31820 max 31820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31820 Ave neighs/atom = 61.1923 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) = 4.599 | 4.599 | 4.599 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 -2231.0873 -2231.0873 23.239343 65.872887 4.0296645 -2242.5706 -2242.5706 -8.6977433 -6718.3227 -0.69131584 2.2868716 358.10119 Loop time of 1.90735e-06 on 1 procs for 0 steps with 520 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: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2677 ave 2677 max 2677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15910 ave 15910 max 15910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31820 ave 31820 max 31820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31820 Ave neighs/atom = 61.1923 Neighbor list builds = 0 Dangerous builds = 0 520 -2231.0872622617 eV 2.28687161237532 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00