LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -33.9778 0) to (11.3249 33.9778 3.14096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.35573 4.35573 3.14096 Created 79 atoms create_atoms CPU = 0.000371933 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.35573 4.35573 3.14096 Created 79 atoms create_atoms CPU = 0.000149012 secs 79 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 2 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 154 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 2 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 4.458 | 4.458 | 4.458 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -996.82235 0 -996.82235 36061.865 61 0 -1030.8413 0 -1030.8413 -15264.989 Loop time of 0.353748 on 1 procs for 61 steps with 154 atoms 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -996.822347155 -1030.8403823 -1030.84126098 Force two-norm initial, final = 107.718 0.16354 Force max component initial, final = 53.6868 0.0325134 Final line search alpha, max atom move = 0.865244 0.028132 Iterations, force evaluations = 61 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34608 | 0.34608 | 0.34608 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063608 | 0.0063608 | 0.0063608 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001305 | | | 0.37 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5157 ave 5157 max 5157 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: 62436 ave 62436 max 62436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62436 Ave neighs/atom = 405.429 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.458 | 4.458 | 4.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -1030.8413 0 -1030.8413 -15264.989 2417.2587 165 0 -1034.3618 0 -1034.3618 51742.633 2358.2486 Loop time of 0.36718 on 1 procs for 104 steps with 154 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1030.84126098 -1034.36135737 -1034.36177283 Force two-norm initial, final = 98.8389 1.38257 Force max component initial, final = 98.1823 0.628096 Final line search alpha, max atom move = 0.000597113 0.000375044 Iterations, force evaluations = 104 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34842 | 0.34842 | 0.34842 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005105 | 0.005105 | 0.005105 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01366 | | | 3.72 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5157 ave 5157 max 5157 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: 62444 ave 62444 max 62444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62444 Ave neighs/atom = 405.481 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 3 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1034.3618 0 -1034.3618 51742.633 Loop time of 9.53674e-07 on 1 procs for 0 steps with 154 atoms 209.7% 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 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: 64314 ave 64314 max 64314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64314 Ave neighs/atom = 417.623 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) = 4.588 | 4.588 | 4.588 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 -1034.3618 -1034.3618 11.621465 67.955697 2.9860895 51742.633 51742.633 -437.89796 155836.24 -170.44041 2.5689586 313.36282 Loop time of 2.14577e-06 on 1 procs for 0 steps with 154 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32157 ave 32157 max 32157 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64314 ave 64314 max 64314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64314 Ave neighs/atom = 417.623 Neighbor list builds = 0 Dangerous builds = 0 154 -1034.36177283123 eV 2.56895863003728 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00