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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -41.684 0) to (51.0479 41.684 8.62868) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.83405 5.35892 5.75245 Created 1686 atoms create_atoms CPU = 0.000761986 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.83405 5.35892 5.75245 Created 1686 atoms create_atoms CPU = 0.000638962 secs 1686 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 9 15 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 3312 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 16.92 | 16.92 | 16.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13782.169 0 -13782.169 2949.7372 61 0 -13960.383 0 -13960.383 -18995.773 Loop time of 4.68516 on 1 procs for 61 steps with 3312 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13782.1694692 -13960.3722591 -13960.3834181 Force two-norm initial, final = 75.6772 0.4583 Force max component initial, final = 8.33162 0.0267791 Final line search alpha, max atom move = 1 0.0267791 Iterations, force evaluations = 61 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5773 | 4.5773 | 4.5773 | 0.0 | 97.70 Neigh | 0.083464 | 0.083464 | 0.083464 | 0.0 | 1.78 Comm | 0.015886 | 0.015886 | 0.015886 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008498 | | | 0.18 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19771 ave 19771 max 19771 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: 2.04569e+06 ave 2.04569e+06 max 2.04569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2045686 Ave neighs/atom = 617.659 Neighbor list builds = 2 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.92 | 16.92 | 16.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -13960.383 0 -13960.383 -18995.773 36721.609 67 0 -13962.09 0 -13962.09 -4645.7528 36429.192 Loop time of 0.420663 on 1 procs for 6 steps with 3312 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13960.3834181 -13962.0897412 -13962.090262 Force two-norm initial, final = 582.305 0.658681 Force max component initial, final = 484.594 0.0652923 Final line search alpha, max atom move = 0.000139832 9.12996e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41616 | 0.41616 | 0.41616 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003435 | | | 0.82 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19787 ave 19787 max 19787 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: 2.04433e+06 ave 2.04433e+06 max 2.04433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2044328 Ave neighs/atom = 617.249 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 16.44 | 16.44 | 16.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13962.09 0 -13962.09 -4645.7528 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19849 ave 19849 max 19849 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: 2.05115e+06 ave 2.05115e+06 max 2.05115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2051148 Ave neighs/atom = 619.308 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) = 16.44 | 16.44 | 16.44 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 -13962.09 -13962.09 50.790595 83.367981 8.6033373 -4645.7528 -4645.7528 1.4536364 -13935.849 -2.8631589 2.3570201 2142.9001 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19849 ave 19849 max 19849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.02557e+06 ave 1.02557e+06 max 1.02557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.05115e+06 ave 2.05115e+06 max 2.05115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2051148 Ave neighs/atom = 619.308 Neighbor list builds = 0 Dangerous builds = 0 3312 -13962.0902619704 eV 2.35702009130023 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05