LAMMPS (24 Dec 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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -51.467539 0.0000000) to (10.505121 51.467539 7.7585460) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7750549 4.6785792 5.1723640 Created 265 atoms create_atoms CPU = 0.000 seconds 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7750549 4.6785792 5.1723640 Created 265 atoms create_atoms CPU = 0.000 seconds 265 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 3 27 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 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 524 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 3 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3523.2926 0 -3523.2926 -2202.0378 46 0 -3550.1769 0 -3550.1769 -8481.9267 Loop time of 1.80347 on 1 procs for 46 steps with 524 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3523.29259815954 -3550.1738443745 -3550.17685940677 Force two-norm initial, final = 29.822180 0.18560061 Force max component initial, final = 9.9223601 0.033123900 Final line search alpha, max atom move = 1.0000000 0.033123900 Iterations, force evaluations = 46 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.798 | 1.798 | 1.798 | 0.0 | 99.70 Neigh | 0.0016976 | 0.0016976 | 0.0016976 | 0.0 | 0.09 Comm | 0.0028785 | 0.0028785 | 0.0028785 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008708 | | | 0.05 Nlocal: 524.000 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279.00 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70518.0 ave 70518 max 70518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70518 Ave neighs/atom = 134.57634 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -3550.1769 0 -3550.1769 -8481.9267 8389.6683 48 0 -3550.2247 0 -3550.2247 -2398.3955 8367.9423 Loop time of 0.0819003 on 1 procs for 2 steps with 524 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 = -3550.17685940676 -3550.22211791621 -3550.22466788811 Force two-norm initial, final = 52.049699 0.67328833 Force max component initial, final = 36.878425 0.45507074 Final line search alpha, max atom move = 0.00011091485 5.0474100e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081632 | 0.081632 | 0.081632 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.56e-05 | 7.56e-05 | 7.56e-05 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001924 | | | 0.23 Nlocal: 524.000 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261.00 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70596.0 ave 70596 max 70596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70596 Ave neighs/atom = 134.72519 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 3 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.694 | 4.694 | 4.694 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3550.2247 0 -3550.2247 -2398.3955 Loop time of 1.70001e-06 on 1 procs for 0 steps with 524 atoms 117.6% 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 | | 1.7e-06 | | |100.00 Nlocal: 524.000 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261.00 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70608.0 ave 70608 max 70608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70608 Ave neighs/atom = 134.74809 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) = 4.694 | 4.694 | 4.694 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 -3550.2247 -3550.2247 10.491723 102.93508 7.7483367 -2398.3955 -2398.3955 86.261182 -7194.4319 -87.015924 2.4745404 374.88773 Loop time of 1.70001e-06 on 1 procs for 0 steps with 524 atoms 117.6% 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 | | 1.7e-06 | | |100.00 Nlocal: 524.000 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261.00 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304.0 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70608.0 ave 70608 max 70608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70608 Ave neighs/atom = 134.74809 Neighbor list builds = 0 Dangerous builds = 0 524 -3550.22466788811 eV 2.47454042541432 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01