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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -51.193 0) to (36.1965 51.193 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71524 5.83741 4.79435 Created 458 atoms create_atoms CPU = 0.00048399 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71524 5.83741 4.79435 Created 458 atoms create_atoms CPU = 0.000267982 secs 458 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 10 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 915 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 15.34 | 15.34 | 15.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4377.203 0 4377.203 14044341 380 0 -33420.996 0 -33420.996 -163916.02 Loop time of 7.23619 on 1 procs for 380 steps with 915 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 4377.20299544 -33420.9639066 -33420.9963199 Force two-norm initial, final = 106230 3.42086 Force max component initial, final = 28340 0.808097 Final line search alpha, max atom move = 0.0581424 0.0469847 Iterations, force evaluations = 380 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5754 | 6.5754 | 6.5754 | 0.0 | 90.87 Neigh | 0.52026 | 0.52026 | 0.52026 | 0.0 | 7.19 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02466 | | | 0.34 Nlocal: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25060 ave 25060 max 25060 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: 1.69236e+06 ave 1.69236e+06 max 1.69236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1692364 Ave neighs/atom = 1849.58 Neighbor list builds = 16 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 : 380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.34 | 15.34 | 15.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 380 0 -33420.996 0 -33420.996 -163916.02 17767.959 406 0 -33573.222 0 -33573.222 -83580.133 17658.186 Loop time of 0.272434 on 1 procs for 26 steps with 915 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -33420.9963199 -33573.2142077 -33573.2222273 Force two-norm initial, final = 9982.53 60.0606 Force max component initial, final = 7701.98 24.7201 Final line search alpha, max atom move = 1.87329e-05 0.00046308 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25842 | 0.25842 | 0.25842 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040352 | 0.0040352 | 0.0040352 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009977 | | | 3.66 Nlocal: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25077 ave 25077 max 25077 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: 1.6916e+06 ave 1.6916e+06 max 1.6916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1691600 Ave neighs/atom = 1848.74 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 10 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 14.86 | 14.86 | 14.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -33573.222 0 -33573.222 -83580.133 Loop time of 2.14577e-06 on 1 procs for 0 steps with 915 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 | | 2.146e-06 | | |100.00 Nlocal: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25401 ave 25401 max 25401 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: 1.71216e+06 ave 1.71216e+06 max 1.71216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712158 Ave neighs/atom = 1871.21 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) = 14.86 | 14.86 | 14.86 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 -33573.222 -33573.222 35.364705 102.38606 4.8768032 -83580.133 -83580.133 2191.3799 -255135.03 2203.2475 2.7567827 8365.204 Loop time of 1.90735e-06 on 1 procs for 0 steps with 915 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: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25401 ave 25401 max 25401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 856079 ave 856079 max 856079 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.71216e+06 ave 1.71216e+06 max 1.71216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712158 Ave neighs/atom = 1871.21 Neighbor list builds = 0 Dangerous builds = 0 915 -33573.2222272844 eV 2.75678267679386 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07