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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -77.1223 0) to (44.5242 77.1223 6.98196) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.56915 5.89976 6.98196 Created 1466 atoms create_atoms CPU = 0.000883102 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.56915 5.89976 6.98196 Created 1466 atoms create_atoms CPU = 0.000771999 secs 1466 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 41 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2906 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.191 | 6.191 | 6.191 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9705.0657 0 -9705.0657 1887.9024 42 0 -9744.2694 0 -9744.2694 -2863.9498 Loop time of 0.491318 on 1 procs for 42 steps with 2906 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 = -9705.06569075 -9744.26175226 -9744.26935609 Force two-norm initial, final = 36.7137 0.221818 Force max component initial, final = 5.37431 0.0615216 Final line search alpha, max atom move = 1 0.0615216 Iterations, force evaluations = 42 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46723 | 0.46723 | 0.46723 | 0.0 | 95.10 Neigh | 0.014627 | 0.014627 | 0.014627 | 0.0 | 2.98 Comm | 0.0045671 | 0.0045671 | 0.0045671 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004893 | | | 1.00 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9979 ave 9979 max 9979 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: 383516 ave 383516 max 383516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383516 Ave neighs/atom = 131.974 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.191 | 6.191 | 6.191 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -9744.2694 0 -9744.2694 -2863.9498 47949.474 45 0 -9744.4149 0 -9744.4149 -434.73954 47792.436 Loop time of 0.0265081 on 1 procs for 3 steps with 2906 atoms 113.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9744.26935609 -9744.41333726 -9744.41493047 Force two-norm initial, final = 119.398 0.617952 Force max component initial, final = 96.2291 0.430775 Final line search alpha, max atom move = 0.000160697 6.92244e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025391 | 0.025391 | 0.025391 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008428 | | | 3.18 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9982 ave 9982 max 9982 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: 383524 ave 383524 max 383524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383524 Ave neighs/atom = 131.977 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.329 | 6.329 | 6.329 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9744.4149 0 -9744.4149 -434.73954 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9985 ave 9985 max 9985 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: 383660 ave 383660 max 383660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383660 Ave neighs/atom = 132.023 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) = 6.329 | 6.329 | 6.329 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 -9744.4149 -9744.4149 44.478628 154.24459 6.9662308 -434.73954 -434.73954 -12.507423 -1277.3026 -14.408607 2.6134552 1469.872 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9985 ave 9985 max 9985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191830 ave 191830 max 191830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383660 ave 383660 max 383660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383660 Ave neighs/atom = 132.023 Neighbor list builds = 0 Dangerous builds = 0 2906 -9744.4149304735 eV 2.61345519935765 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00