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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -47.1854 0) to (57.7852 47.1854 9.76748) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60402 6.06618 6.51166 Created 1689 atoms create_atoms CPU = 0.000543833 secs 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.60402 6.06618 6.51166 Created 1689 atoms create_atoms CPU = 0.000428915 secs 1689 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 = 15 24 3 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 66 atoms, new total = 3312 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 ghost atom cutoff = 8 binsize = 4, bins = 15 24 3 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) = 6.525 | 6.525 | 6.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11112.393 0 -11112.393 1208.2987 55 0 -11183.915 0 -11183.915 -9734.0168 Loop time of 0.809915 on 1 procs for 55 steps with 3312 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 = -11112.3933618 -11183.906292 -11183.9149788 Force two-norm initial, final = 39.3005 0.208868 Force max component initial, final = 3.58882 0.0207816 Final line search alpha, max atom move = 1 0.0207816 Iterations, force evaluations = 55 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78338 | 0.78338 | 0.78338 | 0.0 | 96.72 Neigh | 0.01367 | 0.01367 | 0.01367 | 0.0 | 1.69 Comm | 0.0058091 | 0.0058091 | 0.0058091 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00706 | | | 0.87 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9663 ave 9663 max 9663 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: 452586 ave 452586 max 452586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 452586 Ave neighs/atom = 136.65 Neighbor list builds = 1 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.529 | 6.529 | 6.529 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -11183.915 0 -11183.915 -9734.0168 53264.42 61 0 -11185.241 0 -11185.241 -1751.1311 52797.314 Loop time of 0.083559 on 1 procs for 6 steps with 3312 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11183.9149788 -11185.2411218 -11185.2411616 Force two-norm initial, final = 423.34 0.293988 Force max component initial, final = 309.524 0.0902199 Final line search alpha, max atom move = 0.000985275 8.88914e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080415 | 0.080415 | 0.080415 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002604 | | | 3.12 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929 ave 9929 max 9929 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: 453478 ave 453478 max 453478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453478 Ave neighs/atom = 136.92 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 = 15 24 3 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) = 6.667 | 6.667 | 6.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11185.241 0 -11185.241 -1751.1311 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9941 ave 9941 max 9941 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: 454706 ave 454706 max 454706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454706 Ave neighs/atom = 137.29 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) = 6.667 | 6.667 | 6.667 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 -11185.241 -11185.241 57.518006 94.370833 9.7268052 -1751.1311 -1751.1311 2.7251353 -5256.456 0.33761418 2.6465645 2221.7347 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3312 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 | | 2.146e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9941 ave 9941 max 9941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227353 ave 227353 max 227353 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 454706 ave 454706 max 454706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454706 Ave neighs/atom = 137.29 Neighbor list builds = 0 Dangerous builds = 0 3312 -5190.52116164193 eV 2.64656453031113 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01