LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -41.2298 0) to (29.1516 41.2298 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.42356 5.27317 4.44558 Created 345 atoms create_atoms CPU = 0.000984907 secs 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.42356 5.27317 4.44558 Created 345 atoms create_atoms CPU = 0.000742912 secs 345 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 6 17 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 681 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.964 | 4.964 | 4.964 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4306.3361 0 -4306.3361 58927.958 402 0 -4580.7892 0 -4580.7892 -29475.546 Loop time of 4.85521 on 1 procs for 402 steps with 681 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 = -4306.33614904 -4580.78484091 -4580.78918524 Force two-norm initial, final = 294.305 0.472174 Force max component initial, final = 104.23 0.195008 Final line search alpha, max atom move = 0.557904 0.108796 Iterations, force evaluations = 402 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6468 | 4.6468 | 4.6468 | 0.0 | 95.71 Neigh | 0.13749 | 0.13749 | 0.13749 | 0.0 | 2.83 Comm | 0.051046 | 0.051046 | 0.051046 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01985 | | | 0.41 Nlocal: 681 ave 681 max 681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 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: 181874 ave 181874 max 181874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181874 Ave neighs/atom = 267.069 Neighbor list builds = 20 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.964 | 4.964 | 4.964 Mbytes Step Temp E_pair E_mol TotEng Press Volume 402 0 -4580.7892 0 -4580.7892 -29475.546 10686.416 440 0 -4604.8656 0 -4604.8656 -11453.156 10592.84 Loop time of 0.289834 on 1 procs for 38 steps with 681 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 = -4580.78918524 -4604.86223019 -4604.86561924 Force two-norm initial, final = 1050.73 9.52396 Force max component initial, final = 812.317 6.17088 Final line search alpha, max atom move = 0.000150796 0.000930545 Iterations, force evaluations = 38 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27171 | 0.27171 | 0.27171 | 0.0 | 93.75 Neigh | 0.0074759 | 0.0074759 | 0.0074759 | 0.0 | 2.58 Comm | 0.0026295 | 0.0026295 | 0.0026295 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008021 | | | 2.77 Nlocal: 681 ave 681 max 681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 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: 183404 ave 183404 max 183404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183404 Ave neighs/atom = 269.316 Neighbor list builds = 1 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.102 | 5.102 | 5.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4604.8656 0 -4604.8656 -11453.156 Loop time of 1.19209e-06 on 1 procs for 0 steps with 681 atoms 251.7% 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: 681 ave 681 max 681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 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: 183252 ave 183252 max 183252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183252 Ave neighs/atom = 269.093 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) = 5.102 | 5.102 | 5.102 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 -4604.8656 -4604.8656 28.159326 82.459526 4.5619372 -11453.156 -11453.156 -901.58051 -33766.309 308.4218 2.346356 3896.8856 Loop time of 1.90735e-06 on 1 procs for 0 steps with 681 atoms 157.3% 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: 681 ave 681 max 681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91626 ave 91626 max 91626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183252 ave 183252 max 183252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183252 Ave neighs/atom = 269.093 Neighbor list builds = 0 Dangerous builds = 0 681 -4604.8656192412 eV 2.3463559849142 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05