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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -63.388573 0.0000000) to (44.820000 63.388573 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0866666 5.8689862 4.9800000 Created 1299 atoms create_atoms CPU = 0.001 seconds 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0866666 5.8689862 4.9800000 Created 1299 atoms create_atoms CPU = 0.001 seconds 1299 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 = 13 37 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 = 2582 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 = 13 37 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) = 6.141 | 6.141 | 6.141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11384.489 0 -11384.489 9919.7436 83 0 -11460.83 0 -11460.83 -1496.8958 Loop time of 11.5091 on 1 procs for 83 steps with 2582 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11384.4890855879 -11460.8195700719 -11460.8296498996 Force two-norm initial, final = 83.730144 0.35719091 Force max component initial, final = 18.054058 0.063823500 Final line search alpha, max atom move = 1.0000000 0.063823500 Iterations, force evaluations = 83 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.466 | 11.466 | 11.466 | 0.0 | 99.63 Neigh | 0.022514 | 0.022514 | 0.022514 | 0.0 | 0.20 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008579 | | | 0.07 Nlocal: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12426.0 ave 12426 max 12426 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: 345424.0 ave 345424 max 345424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345424 Ave neighs/atom = 133.78156 Neighbor list builds = 2 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.141 | 6.141 | 6.141 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -11460.83 0 -11460.83 -1496.8958 28297.115 84 0 -11460.836 0 -11460.836 -478.96762 28281.496 Loop time of 0.236867 on 1 procs for 1 steps with 2582 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 = -11460.8296498996 -11460.8296498996 -11460.835717907 Force two-norm initial, final = 30.385471 2.6218392 Force max component initial, final = 25.268031 2.1116787 Final line search alpha, max atom move = 3.9575700e-05 8.3571162e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23609 | 0.23609 | 0.23609 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005705 | | | 0.24 Nlocal: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12434.0 ave 12434 max 12434 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: 345138.0 ave 345138 max 345138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345138 Ave neighs/atom = 133.67080 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 = 13 37 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) = 6.279 | 6.279 | 6.279 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11460.836 0 -11460.836 -478.96762 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2582 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12434.0 ave 12434 max 12434 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: 345166.0 ave 345166 max 345166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345166 Ave neighs/atom = 133.68164 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) = 6.279 | 6.279 | 6.279 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 -11460.836 -11460.836 44.805164 126.77715 4.9788993 -478.96762 -478.96762 -85.635324 -1470.8699 119.60238 2.3137497 1226.3816 Loop time of 2.4999e-06 on 1 procs for 0 steps with 2582 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12434.0 ave 12434 max 12434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172583.0 ave 172583 max 172583 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345166.0 ave 345166 max 345166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345166 Ave neighs/atom = 133.68164 Neighbor list builds = 0 Dangerous builds = 0 2582 -11460.835717907 eV 2.3137497386139 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12