LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -42.5379 0) to (30.0769 42.5379 3.98378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74898 4.85049 3.98378 Created 458 atoms create_atoms CPU = 0.000797987 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74898 4.85049 3.98378 Created 458 atoms create_atoms CPU = 0.000649929 secs 458 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 ghost atom cutoff = 8 binsize = 4, bins = 8 22 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 908 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.019 | 5.019 | 5.019 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3522.3682 0 -3522.3682 32649.403 343 0 -3634.4689 0 -3634.4689 72754.792 Loop time of 4.15532 on 1 procs for 343 steps with 908 atoms 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3522.36815487 -3634.46538123 -3634.46886346 Force two-norm initial, final = 153.852 0.20652 Force max component initial, final = 46.9148 0.0554013 Final line search alpha, max atom move = 1 0.0554013 Iterations, force evaluations = 343 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0459 | 4.0459 | 4.0459 | 0.0 | 97.37 Neigh | 0.045309 | 0.045309 | 0.045309 | 0.0 | 1.09 Comm | 0.035442 | 0.035442 | 0.035442 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02865 | | | 0.69 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7694 ave 7694 max 7694 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: 167668 ave 167668 max 167668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167668 Ave neighs/atom = 184.656 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.019 | 5.019 | 5.019 Mbytes Step Temp E_pair E_mol TotEng Press Volume 343 0 -3634.4689 0 -3634.4689 72754.792 10193.74 382 0 -3646.8782 0 -3646.8782 -6827.5061 10587.441 Loop time of 0.277475 on 1 procs for 39 steps with 908 atoms 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3634.46886346 -3646.87608364 -3646.87822794 Force two-norm initial, final = 812.986 9.70286 Force max component initial, final = 605.485 7.02728 Final line search alpha, max atom move = 0.000235038 0.00165168 Iterations, force evaluations = 39 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25576 | 0.25576 | 0.25576 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020561 | 0.0020561 | 0.0020561 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01966 | | | 7.09 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7717 ave 7717 max 7717 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: 167526 ave 167526 max 167526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167526 Ave neighs/atom = 184.5 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 ghost atom cutoff = 8 binsize = 4, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.133 | 5.133 | 5.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3646.8782 0 -3646.8782 -6827.5061 Loop time of 9.53674e-07 on 1 procs for 0 steps with 908 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6491 ave 6491 max 6491 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: 162056 ave 162056 max 162056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162056 Ave neighs/atom = 178.476 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) = 5.133 | 5.133 | 5.133 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 -3646.8782 -3646.8782 30.344432 85.075825 4.1011514 -6827.5061 -6827.5061 -551.41419 -18836.347 -1094.7566 2.2867874 4777.4487 Loop time of 9.53674e-07 on 1 procs for 0 steps with 908 atoms 314.6% 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: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6491 ave 6491 max 6491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81028 ave 81028 max 81028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162056 ave 162056 max 162056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162056 Ave neighs/atom = 178.476 Neighbor list builds = 0 Dangerous builds = 0 908 -3646.8782279387 eV 2.28678741327714 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04