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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -51.800848 0.0000000) to (25.898402 51.800848 4.0446508) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6850150 5.6850150 4.0446508 Created 330 atoms create_atoms CPU = 0.000 seconds 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6850150 5.6850150 4.0446508 Created 330 atoms create_atoms CPU = 0.000 seconds 330 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 = 8 30 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 8 atoms, new total = 652 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 = 8 30 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) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2169.22 0 -2169.22 5946.6152 85 0 -2185.6571 0 -2185.6571 -2263.1352 Loop time of 2.18272 on 1 procs for 85 steps with 652 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.21999357073 -2185.65507534364 -2185.65714547699 Force two-norm initial, final = 15.164309 0.10977290 Force max component initial, final = 4.6281892 0.015993417 Final line search alpha, max atom move = 1.0000000 0.015993417 Iterations, force evaluations = 85 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1725 | 2.1725 | 2.1725 | 0.0 | 99.53 Neigh | 0.0034544 | 0.0034544 | 0.0034544 | 0.0 | 0.16 Comm | 0.0040332 | 0.0040332 | 0.0040332 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002756 | | | 0.13 Nlocal: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485.00 ave 4485 max 4485 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: 52152.0 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 79.987730 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -2185.6571 0 -2185.6571 -2263.1352 10852.277 88 0 -2185.6796 0 -2185.6796 -249.26501 10824.367 Loop time of 0.0744649 on 1 procs for 3 steps with 652 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 = -2185.65714547699 -2185.6786884023 -2185.67959114618 Force two-norm initial, final = 21.990822 0.11691415 Force max component initial, final = 18.333320 0.020353729 Final line search alpha, max atom move = 0.00042578250 8.6662615e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073951 | 0.073951 | 0.073951 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001274 | 0.0001274 | 0.0001274 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003864 | | | 0.52 Nlocal: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4506.00 ave 4506 max 4506 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: 51768.0 ave 51768 max 51768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51768 Ave neighs/atom = 79.398773 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 = 8 30 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) = 4.652 | 4.652 | 4.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2185.6796 0 -2185.6796 -249.26501 Loop time of 1.90001e-06 on 1 procs for 0 steps with 652 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: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4506.00 ave 4506 max 4506 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: 52920.0 ave 52920 max 52920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52920 Ave neighs/atom = 81.165644 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) = 4.652 | 4.652 | 4.652 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 -2185.6796 -2185.6796 25.888447 103.6017 4.0358003 -249.26501 -249.26501 -1.3133856 -747.20469 0.72304091 2.5560132 182.32617 Loop time of 2.00002e-06 on 1 procs for 0 steps with 652 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: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4506.00 ave 4506 max 4506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26460.0 ave 26460 max 26460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52920.0 ave 52920 max 52920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52920 Ave neighs/atom = 81.165644 Neighbor list builds = 0 Dangerous builds = 0 652 -2185.67959114618 eV 2.55601316699229 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02