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 -45.4249 0) to (22.711 45.4249 2.81696) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.1446 3.1446 2.81696 Created 261 atoms create_atoms CPU = 0.000265121 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.1446 3.1446 2.81696 Created 261 atoms create_atoms CPU = 0.000110865 secs 261 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 = 6 23 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 = 516 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 = 6 23 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1998.3383 0 -1998.3383 29308.997 88 0 -2054.9081 0 -2054.9081 19482.091 Loop time of 0.630381 on 1 procs for 88 steps with 516 atoms 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.3382756 -2054.90635965 -2054.90812202 Force two-norm initial, final = 121.433 0.157427 Force max component initial, final = 38.8236 0.0327611 Final line search alpha, max atom move = 1 0.0327611 Iterations, force evaluations = 88 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62127 | 0.62127 | 0.62127 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064578 | 0.0064578 | 0.0064578 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002655 | | | 0.42 Nlocal: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6179 ave 6179 max 6179 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: 92658 ave 92658 max 92658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92658 Ave neighs/atom = 179.57 Neighbor list builds = 0 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.521 | 4.521 | 4.521 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -2054.9081 0 -2054.9081 19482.091 5812.196 160 0 -2063.2774 0 -2063.2774 9941.3997 5830.0371 Loop time of 0.369642 on 1 procs for 72 steps with 516 atoms 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2054.90812202 -2063.27692939 -2063.27743735 Force two-norm initial, final = 168.809 2.58304 Force max component initial, final = 146.212 1.67198 Final line search alpha, max atom move = 0.000464407 0.000776479 Iterations, force evaluations = 72 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3281 | 0.3281 | 0.3281 | 0.0 | 88.76 Neigh | 0.002681 | 0.002681 | 0.002681 | 0.0 | 0.73 Comm | 0.0031118 | 0.0031118 | 0.0031118 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03575 | | | 9.67 Nlocal: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6543 ave 6543 max 6543 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: 91004 ave 91004 max 91004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91004 Ave neighs/atom = 176.364 Neighbor list builds = 1 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 = 6 23 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) = 4.661 | 4.661 | 4.661 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2063.2774 0 -2063.2774 9941.3997 Loop time of 9.53674e-07 on 1 procs for 0 steps with 516 atoms 314.6% 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: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6518 ave 6518 max 6518 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: 91294 ave 91294 max 91294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91294 Ave neighs/atom = 176.926 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) = 4.661 | 4.661 | 4.661 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 -2063.2774 -2063.2774 23.821045 90.84972 2.6939338 9941.3997 9941.3997 27.603639 29357.178 439.41754 2.329338 548.73341 Loop time of 9.53674e-07 on 1 procs for 0 steps with 516 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: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6518 ave 6518 max 6518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45647 ave 45647 max 45647 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91294 ave 91294 max 91294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91294 Ave neighs/atom = 176.926 Neighbor list builds = 0 Dangerous builds = 0 516 -2063.27743735155 eV 2.32933799103036 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01