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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -66.8237 0) to (47.2486 66.8237 5.77233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.05203 6.4825 5.77233 Created 1080 atoms create_atoms CPU = 0.000575066 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.05203 6.4825 5.77233 Created 1080 atoms create_atoms CPU = 0.000447035 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 23 1 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2128 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7597.0532 0 -7597.0532 -733.79659 21 0 -7608.7023 0 -7608.7023 -3724.061 Loop time of 0.82283 on 1 procs for 21 steps with 2128 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7597.05320252 -7608.69633286 -7608.70225607 Force two-norm initial, final = 8.67851 0.1363 Force max component initial, final = 1.38328 0.00970721 Final line search alpha, max atom move = 1 0.00970721 Iterations, force evaluations = 21 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79509 | 0.79509 | 0.79509 | 0.0 | 96.63 Neigh | 0.021609 | 0.021609 | 0.021609 | 0.0 | 2.63 Comm | 0.0042193 | 0.0042193 | 0.0042193 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00191 | | | 0.23 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17793 ave 17793 max 17793 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: 907456 ave 907456 max 907456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 907456 Ave neighs/atom = 426.436 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -7608.7023 0 -7608.7023 -3724.061 36450.222 24 0 -7608.8231 0 -7608.8231 -823.76676 36337.789 Loop time of 0.15567 on 1 procs for 3 steps with 2128 atoms 102.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7608.70225607 -7608.82082757 -7608.82307966 Force two-norm initial, final = 104.779 0.145403 Force max component initial, final = 83.8834 0.0230967 Final line search alpha, max atom move = 0.000147695 3.41127e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15334 | 0.15334 | 0.15334 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001653 | | | 1.06 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17793 ave 17793 max 17793 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: 908208 ave 908208 max 908208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 908208 Ave neighs/atom = 426.789 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 11.89 | 11.89 | 11.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7608.8231 0 -7608.8231 -823.76676 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17793 ave 17793 max 17793 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: 908640 ave 908640 max 908640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 908640 Ave neighs/atom = 426.992 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) = 11.89 | 11.89 | 11.89 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 -7608.8231 -7608.8231 47.208333 133.64731 5.7594317 -823.76676 -823.76676 0.2928424 -2472.6092 1.0160844 2.6669608 919.30143 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17793 ave 17793 max 17793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 454320 ave 454320 max 454320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 908640 ave 908640 max 908640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 908640 Ave neighs/atom = 426.992 Neighbor list builds = 0 Dangerous builds = 0 2128 -7608.8230796637 eV 2.6669607526994 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01