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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -59.156140 0.0000000) to (41.827153 59.156140 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2428586 5.7386779 5.1100000 Created 1080 atoms create_atoms CPU = 0.005 seconds 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2428586 5.7386779 5.1100000 Created 1080 atoms create_atoms CPU = 0.009 seconds 1080 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 34 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.637 | 5.637 | 5.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7479.3758 0 -7479.3758 17262.634 25 0 -7573.7408 0 -7573.7408 3301.8517 Loop time of 1.84958 on 1 procs for 25 steps with 2144 atoms 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7479.37580383082 -7573.73395742929 -7573.74077066082 Force two-norm initial, final = 82.895195 0.23272314 Force max component initial, final = 11.871365 0.018090183 Final line search alpha, max atom move = 1.0000000 0.018090183 Iterations, force evaluations = 25 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8447 | 1.8447 | 1.8447 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027316 | 0.0027316 | 0.0027316 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0022 | | | 0.12 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9816.00 ave 9816 max 9816 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: 285776.0 ave 285776 max 285776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285776 Ave neighs/atom = 133.29104 Neighbor list builds = 0 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.637 | 5.637 | 5.637 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -7573.7408 0 -7573.7408 3301.8517 25287.682 27 0 -7573.7799 0 -7573.7799 1030.0372 25328.124 Loop time of 0.2765 on 1 procs for 2 steps with 2144 atoms 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7573.74077066083 -7573.77755814514 -7573.77991603912 Force two-norm initial, final = 60.353587 3.7493190 Force max component initial, final = 55.776050 3.3535541 Final line search alpha, max atom move = 9.5574397e-05 0.00032051391 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27552 | 0.27552 | 0.27552 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002226 | 0.0002226 | 0.0002226 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007552 | | | 0.27 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9816.00 ave 9816 max 9816 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: 284736.0 ave 284736 max 284736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284736 Ave neighs/atom = 132.80597 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.775 | 5.775 | 5.775 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7573.7799 0 -7573.7799 1030.0372 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2144 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9816.00 ave 9816 max 9816 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: 284736.0 ave 284736 max 284736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284736 Ave neighs/atom = 132.80597 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) = 5.775 | 5.775 | 5.775 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 -7573.7799 -7573.7799 41.884195 118.31228 5.1112018 1030.0372 1030.0372 -105.14241 3407.4391 -212.18505 2.3850934 875.2193 Loop time of 2.70002e-06 on 1 procs for 0 steps with 2144 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9816.00 ave 9816 max 9816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142368.0 ave 142368 max 142368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284736.0 ave 284736 max 284736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284736 Ave neighs/atom = 132.80597 Neighbor list builds = 0 Dangerous builds = 0 2144 -7573.77991603912 eV 2.38509342426731 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02