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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -41.1326 0) to (35.6184 41.1326 6.98534) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.39304 6.32747 6.98534 Created 630 atoms create_atoms CPU = 0.000760078 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.39304 6.32747 6.98534 Created 628 atoms create_atoms CPU = 0.000545025 secs 628 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 12 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1233 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 12 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 7.91 | 7.91 | 7.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3522.4517 0 -3522.4517 3857.5084 51 0 -3575.0066 0 -3575.0066 -5216.2326 Loop time of 2.6029 on 1 procs for 51 steps with 1233 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 = -3522.45171192 -3575.00337409 -3575.00664927 Force two-norm initial, final = 39.4839 0.183717 Force max component initial, final = 7.72159 0.0279008 Final line search alpha, max atom move = 1 0.0279008 Iterations, force evaluations = 51 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5419 | 2.5419 | 2.5419 | 0.0 | 97.66 Neigh | 0.047243 | 0.047243 | 0.047243 | 0.0 | 1.82 Comm | 0.0096633 | 0.0096633 | 0.0096633 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004131 | | | 0.16 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13125 ave 13125 max 13125 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: 813260 ave 813260 max 813260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813260 Ave neighs/atom = 659.578 Neighbor list builds = 2 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.91 | 7.91 | 7.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -3575.0066 0 -3575.0066 -5216.2326 20468.128 54 0 -3575.0538 0 -3575.0538 -3125.5244 20409.395 Loop time of 0.195771 on 1 procs for 3 steps with 1233 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 = -3575.00664927 -3575.05376869 -3575.05378119 Force two-norm initial, final = 46.573 0.691187 Force max component initial, final = 36.4165 0.601695 Final line search alpha, max atom move = 0.0180881 0.0108835 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19333 | 0.19333 | 0.19333 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001806 | | | 0.92 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13135 ave 13135 max 13135 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: 812598 ave 812598 max 812598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812598 Ave neighs/atom = 659.041 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 12 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 8.048 | 8.048 | 8.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3575.0538 0 -3575.0538 -3125.5244 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13177 ave 13177 max 13177 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: 814384 ave 814384 max 814384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814384 Ave neighs/atom = 660.49 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) = 8.048 | 8.048 | 8.048 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 -3575.0538 -3575.0538 35.572494 82.265214 6.9742833 -3125.5244 -3125.5244 47.173311 -9445.7667 22.020076 2.557067 1169.5624 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1233 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13177 ave 13177 max 13177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407192 ave 407192 max 407192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814384 ave 814384 max 814384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814384 Ave neighs/atom = 660.49 Neighbor list builds = 0 Dangerous builds = 0 1233 -3575.05378118807 eV 2.55706700635622 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03