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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -59.8937 0) to (42.3486 59.8937 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32069 5.81023 5.17371 Created 1080 atoms create_atoms CPU = 0.000526905 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32069 5.81023 5.17371 Created 1080 atoms create_atoms CPU = 0.000439167 secs 1080 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 32 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2128 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.031 | 6.031 | 6.031 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8460.6301 0 -8460.6301 753.8918 1562 0 -8633.2491 0 -8633.2491 -75503.34 Loop time of 20.423 on 1 procs for 1562 steps with 2128 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8460.63013762 -8633.24058623 -8633.24908085 Force two-norm initial, final = 25.1681 0.307248 Force max component initial, final = 5.30689 0.0756801 Final line search alpha, max atom move = 0.886809 0.0671138 Iterations, force evaluations = 1562 3038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.91 | 19.91 | 19.91 | 0.0 | 97.49 Neigh | 0.17007 | 0.17007 | 0.17007 | 0.0 | 0.83 Comm | 0.20416 | 0.20416 | 0.20416 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1388 | | | 0.68 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10685 ave 10685 max 10685 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: 324004 ave 324004 max 324004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324004 Ave neighs/atom = 152.258 Neighbor list builds = 21 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 : 1562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.041 | 6.041 | 6.041 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1562 0 -8633.2491 0 -8633.2491 -75503.34 26245.35 1602 0 -8693.9666 0 -8693.9666 16059.438 24630.208 Loop time of 0.347983 on 1 procs for 40 steps with 2128 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8633.24908085 -8693.96075904 -8693.96662494 Force two-norm initial, final = 2456.39 5.76836 Force max component initial, final = 1844.87 2.23217 Final line search alpha, max atom move = 6.27865e-05 0.00014015 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32395 | 0.32395 | 0.32395 | 0.0 | 93.09 Neigh | 0.010056 | 0.010056 | 0.010056 | 0.0 | 2.89 Comm | 0.0029936 | 0.0029936 | 0.0029936 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01099 | | | 3.16 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11083 ave 11083 max 11083 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: 348056 ave 348056 max 348056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348056 Ave neighs/atom = 163.56 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.181 | 6.181 | 6.181 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8693.9666 0 -8693.9666 16059.438 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2128 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 | | 1.907e-06 | | |100.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11125 ave 11125 max 11125 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: 348456 ave 348456 max 348456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348456 Ave neighs/atom = 163.748 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) = 6.181 | 6.181 | 6.181 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 -8693.9666 -8693.9666 41.368628 119.78734 4.9703392 16059.438 16059.438 -141.84089 48366.789 -46.634316 2.2507117 5711.9956 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11125 ave 11125 max 11125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174228 ave 174228 max 174228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348456 ave 348456 max 348456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348456 Ave neighs/atom = 163.748 Neighbor list builds = 0 Dangerous builds = 0 2128 -8693.96662493688 eV 2.25071174721283 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20