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 -58.3292 0) to (29.1629 58.3292 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.72912 4.72912 3.39012 Created 298 atoms create_atoms CPU = 0.000164032 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.72912 4.72912 3.39012 Created 298 atoms create_atoms CPU = 7.51019e-05 secs 298 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 = 3 12 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 8 atoms, new total = 588 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 = 3 12 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) = 12.56 | 12.56 | 12.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19133.077 0 -19133.077 1029064.7 202 0 -21018.738 0 -21018.738 -135773.09 Loop time of 2.52773 on 1 procs for 202 steps with 588 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 = -19133.0772424 -21018.7188534 -21018.7382637 Force two-norm initial, final = 5677.68 2.35359 Force max component initial, final = 1820.1 0.484502 Final line search alpha, max atom move = 0.113924 0.0551962 Iterations, force evaluations = 202 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3963 | 2.3963 | 2.3963 | 0.0 | 94.80 Neigh | 0.065198 | 0.065198 | 0.065198 | 0.0 | 2.58 Comm | 0.055152 | 0.055152 | 0.055152 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01107 | | | 0.44 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24411 ave 24411 max 24411 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: 1.08801e+06 ave 1.08801e+06 max 1.08801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1088012 Ave neighs/atom = 1850.36 Neighbor list builds = 3 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 : 202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.56 | 12.56 | 12.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202 0 -21018.738 0 -21018.738 -135773.09 11533.494 295 0 -21319.326 0 -21319.326 536401.91 11123.106 Loop time of 0.659673 on 1 procs for 93 steps with 588 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -21018.7382637 -21319.3117929 -21319.3264154 Force two-norm initial, final = 5459.56 79.5016 Force max component initial, final = 5004.22 68.7708 Final line search alpha, max atom move = 3.96621e-05 0.0027276 Iterations, force evaluations = 93 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58909 | 0.58909 | 0.58909 | 0.0 | 89.30 Neigh | 0.022847 | 0.022847 | 0.022847 | 0.0 | 3.46 Comm | 0.013746 | 0.013746 | 0.013746 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03399 | | | 5.15 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25872 ave 25872 max 25872 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: 1.1254e+06 ave 1.1254e+06 max 1.1254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1125404 Ave neighs/atom = 1913.95 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 12 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) = 12.46 | 12.46 | 12.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -21319.326 0 -21319.326 536401.91 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25760 ave 25760 max 25760 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: 1.13387e+06 ave 1.13387e+06 max 1.13387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133872 Ave neighs/atom = 1928.35 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) = 12.46 | 12.46 | 12.46 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 -21319.326 -21319.326 30.305808 116.65833 3.1461865 536401.91 536401.91 2048.119 1597964.6 9193.0157 2.8109253 1329.5657 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25760 ave 25760 max 25760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 566936 ave 566936 max 566936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.13387e+06 ave 1.13387e+06 max 1.13387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1133872 Ave neighs/atom = 1928.35 Neighbor list builds = 0 Dangerous builds = 0 588 -21319.32641542 eV 2.81092530597562 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03