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 = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -42.0673 0) to (14.8719 42.0673 4.48405) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.40796 4.78001 4.48405 Created 178 atoms create_atoms CPU = 0.00019002 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.40796 4.78001 4.48405 Created 178 atoms create_atoms CPU = 6.8903e-05 secs 178 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 26 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 348 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3750.9774 0 -3750.9774 -4633.8399 14 0 -3758.3375 0 -3758.3375 -17738.129 Loop time of 2.17949 on 1 procs for 14 steps with 348 atoms 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3750.97735749 -3758.33435556 -3758.33746778 Force two-norm initial, final = 10.3016 0.148583 Force max component initial, final = 2.73181 0.0151888 Final line search alpha, max atom move = 1 0.0151888 Iterations, force evaluations = 14 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1789 | 2.1789 | 2.1789 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002542 | | | 0.01 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2269 ave 2269 max 2269 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: 22232 ave 22232 max 22232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22232 Ave neighs/atom = 63.8851 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -3758.3375 0 -3758.3375 -17738.129 5610.6179 18 0 -3758.4677 0 -3758.4677 -5218.915 5583.8105 Loop time of 0.642953 on 1 procs for 4 steps with 348 atoms 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3758.33746778 -3758.46595845 -3758.46771555 Force two-norm initial, final = 73.2216 0.24909 Force max component initial, final = 58.2026 0.115014 Final line search alpha, max atom move = 0.000229543 2.64006e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64256 | 0.64256 | 0.64256 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000299 | | | 0.05 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2269 ave 2269 max 2269 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: 22328 ave 22328 max 22328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22328 Ave neighs/atom = 64.1609 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.57 | 4.57 | 4.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3758.4677 0 -3758.4677 -5218.915 Loop time of 1.19209e-06 on 1 procs for 0 steps with 348 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 | | 1.192e-06 | | |100.00 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2269 ave 2269 max 2269 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: 22328 ave 22328 max 22328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22328 Ave neighs/atom = 64.1609 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) = 4.57 | 4.57 | 4.57 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 -3758.4677 -3758.4677 14.82114 84.134508 4.4779052 -5218.915 -5218.915 -32.888548 -15597.839 -26.017878 2.4821566 339.55176 Loop time of 9.53674e-07 on 1 procs for 0 steps with 348 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: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2269 ave 2269 max 2269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11164 ave 11164 max 11164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22328 ave 22328 max 22328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22328 Ave neighs/atom = 64.1609 Neighbor list builds = 0 Dangerous builds = 0 348 -1070.43892498859 eV 2.48215662848462 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03