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 = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -66.032 0) to (46.6888 66.032 5.70395) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.96848 6.4057 5.70395 Created 1080 atoms create_atoms CPU = 0.000520229 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.96848 6.4057 5.70395 Created 1080 atoms create_atoms CPU = 0.000427961 secs 1080 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 32 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.046 | 6.046 | 6.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7146.458 0 -7146.458 9925.4586 22 0 -7211.6592 0 -7211.6592 2414.7725 Loop time of 0.258594 on 1 procs for 22 steps with 2144 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7146.4579887 -7211.65434747 -7211.6591752 Force two-norm initial, final = 53.3276 0.160868 Force max component initial, final = 6.93794 0.0122586 Final line search alpha, max atom move = 1 0.0122586 Iterations, force evaluations = 22 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25434 | 0.25434 | 0.25434 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025144 | 0.0025144 | 0.0025144 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001737 | | | 0.67 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11072 ave 11072 max 11072 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: 302208 ave 302208 max 302208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302208 Ave neighs/atom = 140.955 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.046 | 6.046 | 6.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -7211.6592 0 -7211.6592 2414.7725 35170.091 24 0 -7211.7034 0 -7211.7034 708.14531 35244.996 Loop time of 0.0287859 on 1 procs for 2 steps with 2144 atoms 104.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7211.6591752 -7211.70039031 -7211.70343115 Force two-norm initial, final = 57.7847 5.54933 Force max component initial, final = 48.7985 5.52582 Final line search alpha, max atom move = 7.49261e-05 0.000414028 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027913 | 0.027913 | 0.027913 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006282 | | | 2.18 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11096 ave 11096 max 11096 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: 306128 ave 306128 max 306128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306128 Ave neighs/atom = 142.784 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.185 | 6.185 | 6.185 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7211.7034 0 -7211.7034 708.14531 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11096 ave 11096 max 11096 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: 305792 ave 305792 max 305792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305792 Ave neighs/atom = 142.627 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) = 6.185 | 6.185 | 6.185 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 -7211.7034 -7211.7034 46.756697 132.06406 5.7078032 708.14531 708.14531 22.006849 2353.7929 -251.36381 2.6316241 911.23718 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11096 ave 11096 max 11096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152896 ave 152896 max 152896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305792 ave 305792 max 305792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305792 Ave neighs/atom = 142.627 Neighbor list builds = 0 Dangerous builds = 0 2144 -7211.70343114701 eV 2.63162412502465 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00