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 -30.876 0) to (15.4366 30.876 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.72607 3.72607 2.8665 Created 117 atoms create_atoms CPU = 0.000123024 secs 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.72607 3.72607 2.8665 Created 117 atoms create_atoms CPU = 4.00543e-05 secs 117 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 = 6 22 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 6 atoms, new total = 228 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 = 6 22 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) = 4.391 | 4.391 | 4.391 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -969.19309 0 -969.19309 -1565.5685 36 0 -976.57358 0 -976.57358 -13068.132 Loop time of 0.015229 on 1 procs for 36 steps with 228 atoms 131.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -969.193092404 -976.572809138 -976.57358429 Force two-norm initial, final = 16.9042 0.0972985 Force max component initial, final = 7.86898 0.0195936 Final line search alpha, max atom move = 1 0.0195936 Iterations, force evaluations = 36 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014148 | 0.014148 | 0.014148 | 0.0 | 92.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 4.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003684 | | | 2.42 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2107 ave 2107 max 2107 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: 13158 ave 13158 max 13158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13158 Ave neighs/atom = 57.7105 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.391 | 4.391 | 4.391 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -976.57358 0 -976.57358 -13068.132 2732.462 44 0 -976.71021 0 -976.71021 2227.9835 2709.0899 Loop time of 0.00349283 on 1 procs for 8 steps with 228 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -976.57358429 -976.710018735 -976.710209331 Force two-norm initial, final = 40.6775 0.746153 Force max component initial, final = 33.5298 0.684566 Final line search alpha, max atom move = 0.000980467 0.000671194 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029662 | 0.0029662 | 0.0029662 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003941 | | | 11.28 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2112 ave 2112 max 2112 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: 13516 ave 13516 max 13516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13516 Ave neighs/atom = 59.2807 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 = 6 22 1 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) = 4.54 | 4.54 | 4.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -976.71021 0 -976.71021 2227.9835 Loop time of 9.53674e-07 on 1 procs for 0 steps with 228 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: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2112 ave 2112 max 2112 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: 13986 ave 13986 max 13986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13986 Ave neighs/atom = 61.3421 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) = 4.54 | 4.54 | 4.54 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 -976.71021 -976.71021 15.416358 61.752032 2.8457084 2227.9835 2227.9835 404.3271 6152.6153 127.00811 2.3517302 174.97469 Loop time of 9.53674e-07 on 1 procs for 0 steps with 228 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: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13986 ave 13986 max 13986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13986 Ave neighs/atom = 61.3421 Neighbor list builds = 0 Dangerous builds = 0 228 -976.710209330796 eV 2.35173022045685 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00