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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -52.067 0) to (42.5096 52.067 8.6176) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24091 4.99238 5.74507 Created 1756 atoms create_atoms CPU = 0.000488997 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24091 4.99238 5.74507 Created 1756 atoms create_atoms CPU = 0.000427008 secs 1756 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 22 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 3472 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 13.41 | 13.41 | 13.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15102.519 0 -15102.519 7403.4447 46 0 -15164.656 0 -15164.656 -6929.9441 Loop time of 2.01733 on 1 procs for 46 steps with 3472 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15102.5189919 -15164.6425128 -15164.655681 Force two-norm initial, final = 94.0973 0.373059 Force max component initial, final = 21.8146 0.0318369 Final line search alpha, max atom move = 1 0.0318369 Iterations, force evaluations = 46 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9707 | 1.9707 | 1.9707 | 0.0 | 97.69 Neigh | 0.03062 | 0.03062 | 0.03062 | 0.0 | 1.52 Comm | 0.0096531 | 0.0096531 | 0.0096531 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006306 | | | 0.31 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15863 ave 15863 max 15863 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: 1.11591e+06 ave 1.11591e+06 max 1.11591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1115912 Ave neighs/atom = 321.403 Neighbor list builds = 1 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -15164.656 0 -15164.656 -6929.9441 38147.477 49 0 -15164.855 0 -15164.855 -2013.1212 38038.891 Loop time of 0.170933 on 1 procs for 3 steps with 3472 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15164.655681 -15164.8538527 -15164.8552672 Force two-norm initial, final = 193.69 0.392882 Force max component initial, final = 148.688 0.052059 Final line search alpha, max atom move = 0.000112697 5.8669e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1682 | 0.1682 | 0.1682 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002089 | | | 1.22 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15891 ave 15891 max 15891 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: 1.11536e+06 ave 1.11536e+06 max 1.11536e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1115358 Ave neighs/atom = 321.244 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.92 | 12.92 | 12.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15164.855 0 -15164.855 -2013.1212 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15891 ave 15891 max 15891 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: 1.11707e+06 ave 1.11707e+06 max 1.11707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117068 Ave neighs/atom = 321.736 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) = 12.92 | 12.92 | 12.92 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 -15164.855 -15164.855 42.432685 104.13391 8.6086519 -2013.1212 -2013.1212 -1.9999057 -6035.1734 -2.1904164 2.1871201 1410.4834 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15891 ave 15891 max 15891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558534 ave 558534 max 558534 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.11707e+06 ave 1.11707e+06 max 1.11707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117068 Ave neighs/atom = 321.736 Neighbor list builds = 0 Dangerous builds = 0 3472 -15164.8552671945 eV 2.18712009122524 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02