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 = 2.86 2.86 2.86 Created orthogonal box = (0 -28.6028 0) to (14.3 28.6028 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.004 4.004 2.86 Created 101 atoms create_atoms CPU = 0.000164986 secs 101 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.004 4.004 2.86 Created 101 atoms create_atoms CPU = 2.81334e-05 secs 101 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 4 16 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 196 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.409 | 4.409 | 4.409 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -814.87446 0 -814.87446 15021.097 237 0 -845.4026 0 -845.4026 6514.9669 Loop time of 0.294941 on 1 procs for 237 steps with 196 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -814.874463967 -845.401767876 -845.402596907 Force two-norm initial, final = 67.8617 0.135654 Force max component initial, final = 34.2874 0.0302946 Final line search alpha, max atom move = 1 0.0302946 Iterations, force evaluations = 237 461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28273 | 0.28273 | 0.28273 | 0.0 | 95.86 Neigh | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.59 Comm | 0.0075269 | 0.0075269 | 0.0075269 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002942 | | | 1.00 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2740 ave 2740 max 2740 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: 25770 ave 25770 max 25770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25770 Ave neighs/atom = 131.48 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 : 237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.409 | 4.409 | 4.409 Mbytes Step Temp E_pair E_mol TotEng Press Volume 237 0 -845.4026 0 -845.4026 6514.9669 2339.5967 360 0 -857.86104 0 -857.86104 31935.289 2295.1584 Loop time of 0.0761402 on 1 procs for 123 steps with 196 atoms 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -845.402596907 -857.860389785 -857.861039336 Force two-norm initial, final = 233.124 0.952037 Force max component initial, final = 194.212 0.317073 Final line search alpha, max atom move = 0.000488647 0.000154937 Iterations, force evaluations = 123 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069256 | 0.069256 | 0.069256 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005045 | | | 6.63 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2796 ave 2796 max 2796 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: 25694 ave 25694 max 25694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25694 Ave neighs/atom = 131.092 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -857.86104 0 -857.86104 31935.289 Loop time of 9.53674e-07 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2887 ave 2887 max 2887 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: 26460 ave 26460 max 26460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26460 Ave neighs/atom = 135 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) = 4.547 | 4.547 | 4.547 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 -857.86104 -857.86104 15.154871 57.205697 2.6474096 31935.289 31935.289 -115.22256 96125.976 -204.88576 2.3646094 772.03893 Loop time of 1.19209e-06 on 1 procs for 0 steps with 196 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 | | 1.192e-06 | | |100.00 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2887 ave 2887 max 2887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13230 ave 13230 max 13230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26460 ave 26460 max 26460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26460 Ave neighs/atom = 135 Neighbor list builds = 0 Dangerous builds = 0 196 -857.861039335912 eV 2.36460944771905 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00