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 = 4.05 4.05 4.05 Created orthogonal box = (0 -65.9333 0) to (65.9292 65.9333 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72216 5.72216 4.05 Created 1062 atoms create_atoms CPU = 0.000413895 secs 1062 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72216 5.72216 4.05 Created 1062 atoms create_atoms CPU = 0.000306129 secs 1062 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2092 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.045 | 6.045 | 6.045 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6997.3477 0 -6997.3477 -3228.2933 223 0 -7016.8679 0 -7016.8679 -7617.2836 Loop time of 3.63753 on 1 procs for 223 steps with 2092 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 = -6997.34767033 -7016.86794242 -7016.86794242 Force two-norm initial, final = 8.77287 2.13747e-05 Force max component initial, final = 1.49194 2.17263e-06 Final line search alpha, max atom move = 1 2.17263e-06 Iterations, force evaluations = 223 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5792 | 3.5792 | 3.5792 | 0.0 | 98.40 Neigh | 0.0064151 | 0.0064151 | 0.0064151 | 0.0 | 0.18 Comm | 0.032574 | 0.032574 | 0.032574 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01934 | | | 0.53 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13122 ave 13122 max 13122 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: 360776 ave 360776 max 360776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360776 Ave neighs/atom = 172.455 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 : 223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.048 | 6.048 | 6.048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223 0 -7016.8679 0 -7016.8679 -7617.2836 35210.129 1223 0 -7017.2746 0 -7017.2746 -2572.1459 34980.469 Loop time of 17.2205 on 1 procs for 1000 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7016.86794242 -7017.27461028 -7017.27461043 Force two-norm initial, final = 176.02 0.0528224 Force max component initial, final = 125.023 0.0282106 Final line search alpha, max atom move = 0.0241587 0.000681534 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.604 | 16.604 | 16.604 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13686 | 0.13686 | 0.13686 | 0.0 | 0.79 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4795 | | | 2.78 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13183 ave 13183 max 13183 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: 361740 ave 361740 max 361740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361740 Ave neighs/atom = 172.916 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.188 | 6.188 | 6.188 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7017.2746 0 -7017.2746 -2572.1459 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13425 ave 13425 max 13425 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: 362512 ave 362512 max 362512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362512 Ave neighs/atom = 173.285 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) = 6.188 | 6.188 | 6.188 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 -7017.2746 -7017.2746 65.710837 131.86655 4.0369557 -2572.1459 -2572.1459 0.75457904 -7718.4801 1.287943 2.6122428 304.45101 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13425 ave 13425 max 13425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181256 ave 181256 max 181256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362512 ave 362512 max 362512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362512 Ave neighs/atom = 173.285 Neighbor list builds = 0 Dangerous builds = 0 2092 -7004.5564750954 eV 2.61224275908986 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21