LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -51.9449 0) to (25.971 51.9449 2.81696) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.97204 3.97204 2.81696 Created 341 atoms create_atoms CPU = 0.000334978 secs 341 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.97204 3.97204 2.81696 Created 341 atoms create_atoms CPU = 0.000174999 secs 341 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 26 1 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 676 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.947 | 4.947 | 4.947 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2590.926 0 -2590.926 42383.22 118 0 -2697.1352 0 -2697.1352 16760.536 Loop time of 0.665571 on 1 procs for 118 steps with 676 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 = -2590.92596811 -2697.1326256 -2697.1351996 Force two-norm initial, final = 188.433 0.18077 Force max component initial, final = 82.7245 0.0551536 Final line search alpha, max atom move = 1 0.0551536 Iterations, force evaluations = 118 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64937 | 0.64937 | 0.64937 | 0.0 | 97.57 Neigh | 0.0023282 | 0.0023282 | 0.0023282 | 0.0 | 0.35 Comm | 0.0099039 | 0.0099039 | 0.0099039 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003964 | | | 0.60 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119804 ave 119804 max 119804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119804 Ave neighs/atom = 177.225 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.948 | 4.948 | 4.948 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118 0 -2697.1352 0 -2697.1352 16760.536 7600.5048 167 0 -2705.3231 0 -2705.3231 20800.687 7519.5716 Loop time of 0.187253 on 1 procs for 49 steps with 676 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 = -2697.1351996 -2705.32144119 -2705.32308186 Force two-norm initial, final = 217.455 3.62394 Force max component initial, final = 181.346 2.11996 Final line search alpha, max atom move = 0.000202741 0.000429801 Iterations, force evaluations = 49 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17779 | 0.17779 | 0.17779 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022984 | 0.0022984 | 0.0022984 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007169 | | | 3.83 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7622 ave 7622 max 7622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119078 ave 119078 max 119078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119078 Ave neighs/atom = 176.151 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2705.3231 0 -2705.3231 20800.687 Loop time of 9.53674e-07 on 1 procs for 0 steps with 676 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8032 ave 8032 max 8032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119872 ave 119872 max 119872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119872 Ave neighs/atom = 177.325 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) = 5.093 | 5.093 | 5.093 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 -2705.3231 -2705.3231 26.715936 103.88982 2.7092539 20800.687 20800.687 325.79904 61641.837 434.42401 2.2706849 271.19567 Loop time of 1.90735e-06 on 1 procs for 0 steps with 676 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8032 ave 8032 max 8032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59936 ave 59936 max 59936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119872 ave 119872 max 119872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119872 Ave neighs/atom = 177.325 Neighbor list builds = 0 Dangerous builds = 0 676 -2705.32308185898 eV 2.2706848688889 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01