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 = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -69.1355 0) to (39.9133 69.1355 6.25891) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.88885 5.28878 6.25891 Created 1465 atoms create_atoms CPU = 0.00145602 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.88885 5.28878 6.25891 Created 1465 atoms create_atoms CPU = 0.00131989 secs 1465 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 11 37 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2904 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 11 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.603 | 6.603 | 6.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10214.991 0 -10214.991 1242.641 35 0 -10254.591 0 -10254.591 -7382.3714 Loop time of 0.536262 on 1 procs for 35 steps with 2904 atoms 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10214.9913727 -10254.5811811 -10254.5908442 Force two-norm initial, final = 50.7324 0.321873 Force max component initial, final = 8.25324 0.0846034 Final line search alpha, max atom move = 1 0.0846034 Iterations, force evaluations = 35 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51496 | 0.51496 | 0.51496 | 0.0 | 96.03 Neigh | 0.012577 | 0.012577 | 0.012577 | 0.0 | 2.35 Comm | 0.0048804 | 0.0048804 | 0.0048804 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003843 | | | 0.72 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11838 ave 11838 max 11838 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: 407660 ave 407660 max 407660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407660 Ave neighs/atom = 140.379 Neighbor list builds = 1 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.603 | 6.603 | 6.603 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -10254.591 0 -10254.591 -7382.3714 34541.964 38 0 -10254.788 0 -10254.788 -2818.3556 34427.776 Loop time of 0.048274 on 1 procs for 3 steps with 2904 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 = -10254.5908442 -10254.7834897 -10254.7876188 Force two-norm initial, final = 159.15 1.72888 Force max component initial, final = 130.721 1.36402 Final line search alpha, max atom move = 7.85351e-05 0.000107124 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046312 | 0.046312 | 0.046312 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001594 | | | 3.30 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11856 ave 11856 max 11856 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: 408156 ave 408156 max 408156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408156 Ave neighs/atom = 140.55 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.741 | 6.741 | 6.741 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10254.788 0 -10254.788 -2818.3556 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11862 ave 11862 max 11862 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: 408340 ave 408340 max 408340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408340 Ave neighs/atom = 140.613 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) = 6.741 | 6.741 | 6.741 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 -10254.788 -10254.788 39.817037 138.27096 6.2532967 -2818.3556 -2818.3556 46.773633 -8565.2614 63.420987 2.3072825 894.10306 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2904 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11862 ave 11862 max 11862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204170 ave 204170 max 204170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 408340 ave 408340 max 408340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408340 Ave neighs/atom = 140.613 Neighbor list builds = 0 Dangerous builds = 0 2904 -10254.802138761 eV 2.3072825305996 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00