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 = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -59.1571 0) to (20.9139 59.1571 5.14865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7038 4.48133 5.14865 Created 529 atoms create_atoms CPU = 0.0136261 secs 529 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7038 4.48133 5.14865 Created 529 atoms create_atoms CPU = 0.000463009 secs 529 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 25 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 1056 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.887 | 5.887 | 5.887 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3415.7524 0 -3415.7524 21531.922 48 0 -3448.2638 0 -3448.2638 4408.0808 Loop time of 2.34864 on 1 procs for 48 steps with 1056 atoms 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3415.75244812 -3448.2606882 -3448.26382938 Force two-norm initial, final = 61.7113 0.138263 Force max component initial, final = 17.2903 0.0146586 Final line search alpha, max atom move = 1 0.0146586 Iterations, force evaluations = 48 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3254 | 2.3254 | 2.3254 | 0.0 | 99.01 Neigh | 0.016292 | 0.016292 | 0.016292 | 0.0 | 0.69 Comm | 0.0048494 | 0.0048494 | 0.0048494 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00208 | | | 0.09 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10108 ave 10108 max 10108 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: 335988 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 318.17 Neighbor list builds = 2 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.887 | 5.887 | 5.887 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -3448.2638 0 -3448.2638 4408.0808 12739.9 51 0 -3448.3256 0 -3448.3256 11.278525 12778.797 Loop time of 0.089489 on 1 procs for 3 steps with 1056 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 = -3448.26382938 -3448.32509922 -3448.3255769 Force two-norm initial, final = 53.954 0.151714 Force max component initial, final = 45.453 0.0172218 Final line search alpha, max atom move = 0.000334852 5.76676e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088517 | 0.088517 | 0.088517 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007052 | | | 0.79 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10108 ave 10108 max 10108 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: 336052 ave 336052 max 336052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336052 Ave neighs/atom = 318.231 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.025 | 6.025 | 6.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3448.3256 0 -3448.3256 11.278525 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1056 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: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10108 ave 10108 max 10108 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: 335924 ave 335924 max 335924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335924 Ave neighs/atom = 318.11 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) = 6.025 | 6.025 | 6.025 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 -3448.3256 -3448.3256 20.958587 118.31427 5.1533644 11.278525 11.278525 1.3392542 31.990886 0.505434 2.3820582 249.68527 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1056 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: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10108 ave 10108 max 10108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167962 ave 167962 max 167962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335924 ave 335924 max 335924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335924 Ave neighs/atom = 318.11 Neighbor list builds = 0 Dangerous builds = 0 1056 -3448.32557690478 eV 2.38205815246553 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02