LAMMPS (24 Jan 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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -53.0206 0) to (18.7444 53.0206 5.10157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85965 5.89078 5.10157 Created 434 atoms create_atoms CPU = 0.00106382 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85965 5.89078 5.10157 Created 434 atoms create_atoms CPU = 0.000828981 secs 434 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 18 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 856 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 6.703 | 6.703 | 6.703 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2969.5384 0 -2969.5384 7815.903 61 0 -3008.007 0 -3008.007 -7305.7039 Loop time of 2.16393 on 1 procs for 61 steps with 856 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 = -2969.53843043 -3008.00422177 -3008.00695636 Force two-norm initial, final = 45.3811 0.198278 Force max component initial, final = 13.3552 0.0239458 Final line search alpha, max atom move = 1 0.0239458 Iterations, force evaluations = 61 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1305 | 2.1305 | 2.1305 | 0.0 | 98.46 Neigh | 0.017083 | 0.017083 | 0.017083 | 0.0 | 0.79 Comm | 0.012281 | 0.012281 | 0.012281 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004043 | | | 0.19 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 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: 534852 ave 534852 max 534852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534852 Ave neighs/atom = 624.827 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.703 | 6.703 | 6.703 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -3008.007 0 -3008.007 -7305.7039 10140.261 69 0 -3008.2618 0 -3008.2618 -600.91075 10090.167 Loop time of 0.178523 on 1 procs for 8 steps with 856 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 = -3008.00695636 -3008.26138581 -3008.26179088 Force two-norm initial, final = 74.427 0.707883 Force max component initial, final = 73.5852 0.500946 Final line search alpha, max atom move = 0.000482416 0.000241664 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17504 | 0.17504 | 0.17504 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002547 | | | 1.43 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 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: 534796 ave 534796 max 534796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534796 Ave neighs/atom = 624.762 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 6.841 | 6.841 | 6.841 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3008.2618 0 -3008.2618 -600.91075 Loop time of 1.19209e-06 on 1 procs for 0 steps with 856 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13026 ave 13026 max 13026 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: 538136 ave 538136 max 538136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538136 Ave neighs/atom = 628.664 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) = 6.841 | 6.841 | 6.841 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 -3008.2618 -3008.2618 18.607758 106.0413 5.1136297 -600.91075 -600.91075 55.62491 -1938.0884 79.731269 2.3020061 505.10817 Loop time of 2.14577e-06 on 1 procs for 0 steps with 856 atoms 186.4% 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13026 ave 13026 max 13026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269068 ave 269068 max 269068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538136 ave 538136 max 538136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538136 Ave neighs/atom = 628.664 Neighbor list builds = 0 Dangerous builds = 0 856 -3008.26179088081 eV 2.302006061502 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02