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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -56.871247 0.0000000) to (34.824173 56.871247 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6168021 5.5033196 5.8968992 Created 1491 atoms create_atoms CPU = 0.001 seconds 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6168021 5.5033196 5.8968992 Created 1491 atoms create_atoms CPU = 0.001 seconds 1491 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 35 3 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 33 atoms, new total = 2949 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.619 | 5.619 | 5.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12429.7 0 -12429.7 -717.29917 353 0 -12500.788 0 -12500.788 -11765.529 Loop time of 48.1145 on 1 procs for 353 steps with 2949 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 = -12429.7004424199 -12500.7772774967 -12500.7884277951 Force two-norm initial, final = 47.769818 0.34949023 Force max component initial, final = 9.7048287 0.10658909 Final line search alpha, max atom move = 1.0000000 0.10658909 Iterations, force evaluations = 353 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.962 | 47.962 | 47.962 | 0.0 | 99.68 Neigh | 0.079743 | 0.079743 | 0.079743 | 0.0 | 0.17 Comm | 0.034399 | 0.034399 | 0.034399 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03841 | | | 0.08 Nlocal: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 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: 263984.0 ave 263984 max 263984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263984 Ave neighs/atom = 89.516446 Neighbor list builds = 9 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 : 353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.621 | 5.621 | 5.621 Mbytes Step Temp E_pair E_mol TotEng Press Volume 353 0 -12500.788 0 -12500.788 -11765.529 35036.323 360 0 -12501.609 0 -12501.609 -3036.99 34855.558 Loop time of 0.635878 on 1 procs for 7 steps with 2949 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 = -12500.7884277951 -12501.6077108791 -12501.609001772 Force two-norm initial, final = 324.15069 0.51310391 Force max component initial, final = 299.60229 0.10630863 Final line search alpha, max atom move = 6.7212798e-05 7.1453005e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63343 | 0.63343 | 0.63343 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004489 | 0.0004489 | 0.0004489 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002 | | | 0.31 Nlocal: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8138.00 ave 8138 max 8138 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: 264808.0 ave 264808 max 264808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264808 Ave neighs/atom = 89.795863 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 35 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.759 | 5.759 | 5.759 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12501.609 0 -12501.609 -3036.99 Loop time of 1.89999e-06 on 1 procs for 0 steps with 2949 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156.00 ave 8156 max 8156 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: 265374.0 ave 265374 max 265374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265374 Ave neighs/atom = 89.987792 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) = 5.759 | 5.759 | 5.759 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 -12501.609 -12501.609 34.628275 113.74249 8.8494941 -3036.99 -3036.99 -0.88977351 -9107.353 -2.7270984 2.304945 7489.1527 Loop time of 2.09999e-06 on 1 procs for 0 steps with 2949 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156.00 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132687.0 ave 132687 max 132687 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265374.0 ave 265374 max 265374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265374 Ave neighs/atom = 89.987792 Neighbor list builds = 0 Dangerous builds = 0 2949 -12501.609001772 eV 2.30494499719176 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:49