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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -60.177090 0.0000000) to (30.086784 60.177090 3.5213918) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5336250 4.5336250 3.5213918 Created 585 atoms create_atoms CPU = 0.000 seconds 585 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5336250 4.5336250 3.5213918 Created 585 atoms create_atoms CPU = 0.000 seconds 585 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 = 9 35 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 14 atoms, new total = 1156 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 = 9 35 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) = 5.047 | 5.047 | 5.047 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5103.1541 0 -5103.1541 1285.3279 56 0 -5126.4734 0 -5126.4734 -10306.353 Loop time of 3.63427 on 1 procs for 56 steps with 1156 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5103.15408055579 -5126.46878222949 -5126.47336998427 Force two-norm initial, final = 35.055644 0.23628998 Force max component initial, final = 9.8098966 0.037664131 Final line search alpha, max atom move = 1.0000000 0.037664131 Iterations, force evaluations = 56 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.623 | 3.623 | 3.623 | 0.0 | 99.69 Neigh | 0.0035368 | 0.0035368 | 0.0035368 | 0.0 | 0.10 Comm | 0.0048429 | 0.0048429 | 0.0048429 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00289 | | | 0.08 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8234.00 ave 8234 max 8234 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: 153780.0 ave 153780 max 153780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153780 Ave neighs/atom = 133.02768 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -5126.4734 0 -5126.4734 -10306.353 12751.207 59 0 -5126.6158 0 -5126.6158 -2783.5553 12698.389 Loop time of 0.180136 on 1 procs for 3 steps with 1156 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 = -5126.47336998428 -5126.61489805063 -5126.615789614 Force two-norm initial, final = 96.704369 0.31031127 Force max component initial, final = 71.443025 0.095132203 Final line search alpha, max atom move = 0.00017285331 1.6443917e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17923 | 0.17923 | 0.17923 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002146 | 0.0002146 | 0.0002146 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006928 | | | 0.38 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8254.00 ave 8254 max 8254 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: 154080.0 ave 154080 max 154080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154080 Ave neighs/atom = 133.28720 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 = 9 35 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) = 5.186 | 5.186 | 5.186 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5126.6158 0 -5126.6158 -2783.5553 Loop time of 2.2e-06 on 1 procs for 0 steps with 1156 atoms 90.9% 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 | | 2.2e-06 | | |100.00 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8269.00 ave 8269 max 8269 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: 154190.0 ave 154190 max 154190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154190 Ave neighs/atom = 133.38235 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) = 5.186 | 5.186 | 5.186 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 -5126.6158 -5126.6158 30.021383 120.35418 3.514445 -2783.5553 -2783.5553 -11.976894 -8349.0122 10.323254 2.1958683 449.6726 Loop time of 2.49999e-06 on 1 procs for 0 steps with 1156 atoms 160.0% 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: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8269.00 ave 8269 max 8269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77095.0 ave 77095 max 77095 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154190.0 ave 154190 max 154190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154190 Ave neighs/atom = 133.38235 Neighbor list builds = 0 Dangerous builds = 0 1156 -5126.615789614 eV 2.19586828793652 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04