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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -42.4577 0) to (34.6642 42.4577 7.02717) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.27367 4.07101 4.68478 Created 878 atoms create_atoms CPU = 0.000864983 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.27367 4.07101 4.68478 Created 878 atoms create_atoms CPU = 0.000669003 secs 878 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 17 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1728 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 7.206 | 7.206 | 7.206 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6986.0121 0 -6986.0121 4113.0688 167 0 -7100.3951 0 -7100.3951 -16423.388 Loop time of 8.80467 on 1 procs for 167 steps with 1728 atoms 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6986.01210186 -7100.38839842 -7100.39514314 Force two-norm initial, final = 103.044 0.348945 Force max component initial, final = 30.5462 0.0262061 Final line search alpha, max atom move = 1 0.0262061 Iterations, force evaluations = 167 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5875 | 8.5875 | 8.5875 | 0.0 | 97.53 Neigh | 0.10427 | 0.10427 | 0.10427 | 0.0 | 1.18 Comm | 0.092784 | 0.092784 | 0.092784 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02016 | | | 0.23 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11478 ave 11478 max 11478 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: 656592 ave 656592 max 656592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656592 Ave neighs/atom = 379.972 Neighbor list builds = 3 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.216 | 7.216 | 7.216 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167 0 -7100.3951 0 -7100.3951 -16423.388 20684.642 175 0 -7102.4232 0 -7102.4232 4350.7893 20424.898 Loop time of 0.369302 on 1 procs for 8 steps with 1728 atoms 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7100.39514314 -7102.4226539 -7102.42320494 Force two-norm initial, final = 451.567 0.782407 Force max component initial, final = 349.904 0.122455 Final line search alpha, max atom move = 0.000248357 3.04126e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3645 | 0.3645 | 0.3645 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003696 | | | 1.00 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11810 ave 11810 max 11810 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: 653568 ave 653568 max 653568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 653568 Ave neighs/atom = 378.222 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 7.355 | 7.355 | 7.355 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7102.4232 0 -7102.4232 4350.7893 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1728 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: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11891 ave 11891 max 11891 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: 668884 ave 668884 max 668884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668884 Ave neighs/atom = 387.086 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) = 7.355 | 7.355 | 7.355 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 -7102.4232 -7102.4232 34.454608 84.915359 6.9811399 4350.7893 4350.7893 6.0385615 13055.872 -9.5427537 2.3252888 1774.2193 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1728 atoms 157.3% 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: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11891 ave 11891 max 11891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 334442 ave 334442 max 334442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668884 ave 668884 max 668884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668884 Ave neighs/atom = 387.086 Neighbor list builds = 0 Dangerous builds = 0 1728 -7102.42320493584 eV 2.32528877935347 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09