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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -36.563828 0.0000000) to (25.851971 36.563828 5.1194531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5621125 5.7349345 5.1194531 Created 410 atoms create_atoms CPU = 0.000 seconds 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5621125 5.7349345 5.1194531 Created 410 atoms create_atoms CPU = 0.000 seconds 410 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 ghost atom cutoff = 6 binsize = 3, bins = 9 25 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 808 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 ghost atom cutoff = 6 binsize = 3, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.540 | 4.540 | 4.540 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2819.175 0 -2819.175 9894.7229 59 0 -2846.2026 0 -2846.2026 -4375.4458 Loop time of 1.65986 on 1 procs for 59 steps with 808 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2819.17498289197 -2846.20040481209 -2846.20257943796 Force two-norm initial, final = 42.082434 0.12219547 Force max component initial, final = 10.068644 0.032289560 Final line search alpha, max atom move = 1.0000000 0.032289560 Iterations, force evaluations = 59 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6517 | 1.6517 | 1.6517 | 0.0 | 99.51 Neigh | 0.0023475 | 0.0023475 | 0.0023475 | 0.0 | 0.14 Comm | 0.0032513 | 0.0032513 | 0.0032513 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002521 | | | 0.15 Nlocal: 808.000 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3661.00 ave 3661 max 3661 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: 62296.0 ave 62296 max 62296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62296 Ave neighs/atom = 77.099010 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.540 | 4.540 | 4.540 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -2846.2026 0 -2846.2026 -4375.4458 9678.2953 63 0 -2846.2453 0 -2846.2453 -565.21019 9652.0543 Loop time of 0.119596 on 1 procs for 4 steps with 808 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 = -2846.20257943796 -2846.24524056859 -2846.2453377107 Force two-norm initial, final = 38.015529 1.8562208 Force max component initial, final = 30.522621 1.3638008 Final line search alpha, max atom move = 0.069490794 0.094771602 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11871 | 0.11871 | 0.11871 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001799 | 0.0001799 | 0.0001799 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007067 | | | 0.59 Nlocal: 808.000 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3661.00 ave 3661 max 3661 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: 62324.0 ave 62324 max 62324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62324 Ave neighs/atom = 77.133663 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 ghost atom cutoff = 6 binsize = 3, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.678 | 4.678 | 4.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2846.2453 0 -2846.2453 -565.21019 Loop time of 1.9e-06 on 1 procs for 0 steps with 808 atoms 157.9% 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: 808.000 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3661.00 ave 3661 max 3661 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: 62328.0 ave 62328 max 62328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62328 Ave neighs/atom = 77.138614 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) = 4.678 | 4.678 | 4.678 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 -2846.2453 -2846.2453 25.78657 73.127655 5.1185215 -565.21019 -565.21019 -225.80912 -1262.4072 -207.41426 2.3204163 478.95139 Loop time of 2.60001e-06 on 1 procs for 0 steps with 808 atoms 115.4% 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 | | 2.6e-06 | | |100.00 Nlocal: 808.000 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3661.00 ave 3661 max 3661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31164.0 ave 31164 max 31164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62328.0 ave 62328 max 62328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62328 Ave neighs/atom = 77.138614 Neighbor list builds = 0 Dangerous builds = 0 808 -2846.2453377107 eV 2.3204162916332 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01