LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -56.5352 0) to (34.6188 56.5352 6.99406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.00354 4.03802 4.66271 Created 1182 atoms create_atoms CPU = 0.000592947 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.00354 4.03802 4.66271 Created 1182 atoms create_atoms CPU = 0.000426054 secs 1182 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 27 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2340 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.916 | 6.916 | 6.916 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9302.6314 0 -9302.6314 6764.554 12 0 -9351.1241 0 -9351.1241 -1159.4348 Loop time of 0.277273 on 1 procs for 12 steps with 2340 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9302.63144263 -9351.11617103 -9351.12411486 Force two-norm initial, final = 82.7748 0.369126 Force max component initial, final = 16.5874 0.0474861 Final line search alpha, max atom move = 1 0.0474861 Iterations, force evaluations = 12 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27426 | 0.27426 | 0.27426 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001208 | | | 0.44 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11671 ave 11671 max 11671 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: 529236 ave 529236 max 529236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529236 Ave neighs/atom = 226.169 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -9351.1241 0 -9351.1241 -1159.4348 27377.276 14 0 -9351.1474 0 -9351.1474 871.57777 27345.328 Loop time of 0.067662 on 1 procs for 2 steps with 2340 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9351.12411486 -9351.14732647 -9351.14738194 Force two-norm initial, final = 56.2989 0.391223 Force max component initial, final = 39.8743 0.0941858 Final line search alpha, max atom move = 0.000773368 7.28403e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066152 | 0.066152 | 0.066152 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001121 | | | 1.66 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11671 ave 11671 max 11671 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: 528288 ave 528288 max 528288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528288 Ave neighs/atom = 225.764 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 7.054 | 7.054 | 7.054 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9351.1474 0 -9351.1474 871.57777 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2340 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11671 ave 11671 max 11671 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: 528456 ave 528456 max 528456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528456 Ave neighs/atom = 225.836 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) = 7.054 | 7.054 | 7.054 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 -9351.1474 -9351.1474 34.597187 113.07032 6.9902664 871.57777 871.57777 1.4479723 2618.8007 -5.5154035 2.2300284 951.8407 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2340 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11671 ave 11671 max 11671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 264228 ave 264228 max 264228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528456 ave 528456 max 528456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528456 Ave neighs/atom = 225.836 Neighbor list builds = 0 Dangerous builds = 0 2340 -9351.14738194308 eV 2.23002843940683 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00