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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -69.7483 0) to (42.7098 69.7483 8.62868) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93923 4.98177 5.75245 Created 2358 atoms create_atoms CPU = 0.00170803 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93923 4.98177 5.75245 Created 2358 atoms create_atoms CPU = 0.00145197 secs 2358 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 8 24 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 4668 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 20.77 | 20.77 | 20.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19583.029 0 -19583.029 2175.6235 62 0 -19695.124 0 -19695.124 -7522.3229 Loop time of 10.7368 on 1 procs for 62 steps with 4668 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 = -19583.028578 -19695.1074788 -19695.1243037 Force two-norm initial, final = 76.6903 0.579201 Force max component initial, final = 10.2879 0.0704131 Final line search alpha, max atom move = 1 0.0704131 Iterations, force evaluations = 62 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.691 | 10.691 | 10.691 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028744 | 0.028744 | 0.028744 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01751 | | | 0.16 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27017 ave 27017 max 27017 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: 2.89878e+06 ave 2.89878e+06 max 2.89878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2898780 Ave neighs/atom = 620.99 Neighbor list builds = 0 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.77 | 20.77 | 20.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -19695.124 0 -19695.124 -7522.3229 51408.504 65 0 -19695.527 0 -19695.527 -1240.4055 51232.44 Loop time of 0.596084 on 1 procs for 3 steps with 4668 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 = -19695.1243037 -19695.5252695 -19695.5265448 Force two-norm initial, final = 330.76 0.660696 Force max component initial, final = 235.128 0.0932294 Final line search alpha, max atom move = 0.000100403 9.36051e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59049 | 0.59049 | 0.59049 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004249 | | | 0.71 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27020 ave 27020 max 27020 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: 2.9044e+06 ave 2.9044e+06 max 2.9044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2904396 Ave neighs/atom = 622.193 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 20.29 | 20.29 | 20.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19695.527 0 -19695.527 -1240.4055 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4668 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 | | 1.907e-06 | | |100.00 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27029 ave 27029 max 27029 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: 2.90558e+06 ave 2.90558e+06 max 2.90558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2905584 Ave neighs/atom = 622.447 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) = 20.29 | 20.29 | 20.29 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 -19695.527 -19695.527 42.628007 139.49657 8.6156188 -1240.4055 -1240.4055 -1.9779769 -3716.3275 -2.9111216 2.2109904 1648.4676 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4668 atoms 139.8% 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27029 ave 27029 max 27029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.45279e+06 ave 1.45279e+06 max 1.45279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.90558e+06 ave 2.90558e+06 max 2.90558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2905584 Ave neighs/atom = 622.447 Neighbor list builds = 0 Dangerous builds = 0 4668 -19695.526544785 eV 2.21099041943272 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12