LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -37.3122 0) to (18.6543 37.3122 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.30483 4.30483 3.6584 Created 210 atoms create_atoms CPU = 7.82013e-05 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.30483 4.30483 3.6584 Created 210 atoms create_atoms CPU = 4.22001e-05 secs 210 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 418 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1581.359 0 -1581.359 41165.111 48 0 -1621.7037 0 -1621.7037 3679.124 Loop time of 0.116886 on 1 procs for 48 steps with 418 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.35902645 -1621.70221026 -1621.70372699 Force two-norm initial, final = 51.6081 0.117878 Force max component initial, final = 10.6124 0.0248671 Final line search alpha, max atom move = 1 0.0248671 Iterations, force evaluations = 48 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11382 | 0.11382 | 0.11382 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020292 | 0.0020292 | 0.0020292 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001041 | | | 0.89 Nlocal: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 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: 56092 ave 56092 max 56092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56092 Ave neighs/atom = 134.191 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -1621.7037 0 -1621.7037 3679.124 5092.7314 632 0 -1638.2485 0 -1638.2485 1592.371 4911.3472 Loop time of 0.995872 on 1 procs for 584 steps with 418 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1621.70372699 -1638.24692933 -1638.2485164 Force two-norm initial, final = 90.5305 4.0858 Force max component initial, final = 88.1852 2.47803 Final line search alpha, max atom move = 0.000426237 0.00105623 Iterations, force evaluations = 584 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92592 | 0.92592 | 0.92592 | 0.0 | 92.98 Neigh | 0.0034699 | 0.0034699 | 0.0034699 | 0.0 | 0.35 Comm | 0.015551 | 0.015551 | 0.015551 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05094 | | | 5.11 Nlocal: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4317 ave 4317 max 4317 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: 61472 ave 61472 max 61472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61472 Ave neighs/atom = 147.062 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1638.2485 0 -1638.2485 1592.371 Loop time of 9.53674e-07 on 1 procs for 0 steps with 418 atoms 0.0% 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: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4322 ave 4322 max 4322 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: 60920 ave 60920 max 60920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60920 Ave neighs/atom = 145.742 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) = 4.603 | 4.603 | 4.603 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 -1638.2485 -1638.2485 16.652063 74.624402 3.9523165 1592.371 1592.371 -721.61468 6111.9096 -613.18196 2.239792 670.55491 Loop time of 1.19209e-06 on 1 procs for 0 steps with 418 atoms 0.0% 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: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4322 ave 4322 max 4322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30460 ave 30460 max 30460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60920 ave 60920 max 60920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60920 Ave neighs/atom = 145.742 Neighbor list builds = 0 Dangerous builds = 0 418 -1638.248516396 eV 2.23979197902427 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01