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 = 3.51623 3.51623 3.51623 Created orthogonal box = (0 -67.273 0) to (38.8381 67.273 6.09029) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73021 5.1463 6.09029 Created 1466 atoms create_atoms CPU = 0.000870943 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73021 5.1463 6.09029 Created 1466 atoms create_atoms CPU = 0.000761986 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 9 31 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 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2908 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 11.72 | 11.72 | 11.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14042.043 0 -14042.043 16305.417 79 0 -14139.336 0 -14139.336 -8366.9323 Loop time of 2.50016 on 1 procs for 79 steps with 2908 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14042.0428175 -14139.3246728 -14139.3362252 Force two-norm initial, final = 132.289 0.385884 Force max component initial, final = 31.038 0.0596712 Final line search alpha, max atom move = 1 0.0596712 Iterations, force evaluations = 79 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3789 | 2.3789 | 2.3789 | 0.0 | 95.15 Neigh | 0.096813 | 0.096813 | 0.096813 | 0.0 | 3.87 Comm | 0.015277 | 0.015277 | 0.015277 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00913 | | | 0.37 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16292 ave 16292 max 16292 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: 731428 ave 731428 max 731428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731428 Ave neighs/atom = 251.523 Neighbor list builds = 5 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.72 | 11.72 | 11.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -14139.336 0 -14139.336 -8366.9323 31824.87 81 0 -14139.425 0 -14139.425 -4675.8213 31758.468 Loop time of 0.0832529 on 1 procs for 2 steps with 2908 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14139.3362252 -14139.4247886 -14139.4252756 Force two-norm initial, final = 121.535 2.42337 Force max component initial, final = 87.8386 2.38124 Final line search alpha, max atom move = 0.000126228 0.000300578 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081704 | 0.081704 | 0.081704 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001133 | | | 1.36 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16293 ave 16293 max 16293 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: 731340 ave 731340 max 731340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731340 Ave neighs/atom = 251.492 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14139.425 0 -14139.425 -4675.8213 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2908 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16309 ave 16309 max 16309 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: 732192 ave 732192 max 732192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732192 Ave neighs/atom = 251.785 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) = 11.23 | 11.23 | 11.23 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 -14139.425 -14139.425 38.794514 134.54602 6.0844086 -4675.8213 -4675.8213 -10.717604 -14136.761 120.01462 2.2399211 1070.0194 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2908 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16309 ave 16309 max 16309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366096 ave 366096 max 366096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732192 ave 732192 max 732192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732192 Ave neighs/atom = 251.785 Neighbor list builds = 0 Dangerous builds = 0 2908 -14139.4252755587 eV 2.23992114166766 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02