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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -42.06 0) to (21.0282 42.06 3.6063) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.94781 4.94781 3.6063 Created 273 atoms create_atoms CPU = 0.000516891 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.94781 4.94781 3.6063 Created 273 atoms create_atoms CPU = 0.000327826 secs 273 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 15 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 540 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.77 | 5.77 | 5.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2226.9346 0 -2226.9346 10657.948 22 0 -2253.3069 0 -2253.3069 -4034.6037 Loop time of 0.450768 on 1 procs for 22 steps with 540 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.93458627 -2253.30506947 -2253.3068525 Force two-norm initial, final = 44.7487 0.192047 Force max component initial, final = 13.8638 0.0421429 Final line search alpha, max atom move = 1 0.0421429 Iterations, force evaluations = 22 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43513 | 0.43513 | 0.43513 | 0.0 | 96.53 Neigh | 0.011432 | 0.011432 | 0.011432 | 0.0 | 2.54 Comm | 0.0031638 | 0.0031638 | 0.0031638 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001044 | | | 0.23 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10531 ave 10531 max 10531 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: 333130 ave 333130 max 333130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333130 Ave neighs/atom = 616.907 Neighbor list builds = 1 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.77 | 5.77 | 5.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -2253.3069 0 -2253.3069 -4034.6037 6379.1474 27 0 -2253.3514 0 -2253.3514 -2982.7285 6375.1257 Loop time of 0.086904 on 1 procs for 5 steps with 540 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2253.3068525 -2253.35095563 -2253.35139415 Force two-norm initial, final = 24.2184 0.296179 Force max component initial, final = 24.0141 0.0616734 Final line search alpha, max atom move = 0.000246167 1.51819e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084963 | 0.084963 | 0.084963 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001356 | | | 1.56 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10531 ave 10531 max 10531 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: 332732 ave 332732 max 332732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332732 Ave neighs/atom = 616.17 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.908 | 5.908 | 5.908 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2253.3514 0 -2253.3514 -2982.7285 Loop time of 1.90735e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10531 ave 10531 max 10531 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: 330188 ave 330188 max 330188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330188 Ave neighs/atom = 611.459 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) = 5.908 | 5.908 | 5.908 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 -2253.3514 -2253.3514 20.958255 84.11992 3.616053 -2982.7285 -2982.7285 -3.1174775 -8937.1163 -7.9515457 2.2852614 248.67432 Loop time of 1.19209e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10531 ave 10531 max 10531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165094 ave 165094 max 165094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330188 ave 330188 max 330188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330188 Ave neighs/atom = 611.459 Neighbor list builds = 0 Dangerous builds = 0 540 -2253.35139415345 eV 2.28526138471521 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00