LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -68.9679 0) to (68.9638 68.9679 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70735 5.70735 4.0497 Created 1162 atoms create_atoms CPU = 0.00030303 secs 1162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70735 5.70735 4.0497 Created 1162 atoms create_atoms CPU = 0.000230074 secs 1162 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 19 37 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2292 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 19 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 6.055 | 6.055 | 6.055 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7688.2163 0 -7688.2163 -1203.3348 380 0 -7710.778 0 -7710.778 -7250.2641 Loop time of 4.12683 on 1 procs for 380 steps with 2292 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 = -7688.2162635 -7710.77796559 -7710.77796559 Force two-norm initial, final = 24.5161 4.6757e-05 Force max component initial, final = 6.54805 1.24095e-05 Final line search alpha, max atom move = 1 1.24095e-05 Iterations, force evaluations = 380 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0074 | 4.0074 | 4.0074 | 0.0 | 97.11 Neigh | 0.02602 | 0.02602 | 0.02602 | 0.0 | 0.63 Comm | 0.055015 | 0.055015 | 0.055015 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03843 | | | 0.93 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13223 ave 13223 max 13223 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: 262552 ave 262552 max 262552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262552 Ave neighs/atom = 114.551 Neighbor list builds = 4 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) = 6.056 | 6.056 | 6.056 Mbytes Step Temp E_pair E_mol TotEng Press Volume 380 0 -7710.778 0 -7710.778 -7250.2641 38523.075 1380 0 -7711.3292 0 -7711.3292 -1664.0828 38252.164 Loop time of 11.6773 on 1 procs for 1000 steps with 2292 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7710.77796559 -7711.32920772 -7711.32920775 Force two-norm initial, final = 210.755 0.0166586 Force max component initial, final = 160.026 0.0161109 Final line search alpha, max atom move = 0.169731 0.00273452 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.029 | 11.029 | 11.029 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13872 | 0.13872 | 0.13872 | 0.0 | 1.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5099 | | | 4.37 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13238 ave 13238 max 13238 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: 263004 ave 263004 max 263004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263004 Ave neighs/atom = 114.749 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 19 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.812 | 5.812 | 5.812 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7711.3292 0 -7711.3292 -1664.0828 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13253 ave 13253 max 13253 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: 274628 ave 274628 max 274628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274628 Ave neighs/atom = 119.82 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.812 | 5.812 | 5.812 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 -7711.3292 -7711.3292 68.822274 137.93579 4.0294894 -1664.0828 -1664.0828 0.67341511 -4993.085 0.1633044 2.6134759 412.2327 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13253 ave 13253 max 13253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137314 ave 137314 max 137314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274628 ave 274628 max 274628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274628 Ave neighs/atom = 119.82 Neighbor list builds = 0 Dangerous builds = 0 2292 -7711.32920774628 eV 2.61347593243807 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15