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 = 3.52247 3.52247 3.52247 Created orthogonal box = (0 -35.9258 0) to (31.1096 35.9258 6.10109) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58377 5.5265 6.10109 Created 630 atoms create_atoms CPU = 0.000431061 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58377 5.5265 6.10109 Created 630 atoms create_atoms CPU = 0.000346899 secs 630 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 = 9 21 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 1226 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 = 9 21 2 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) = 5.059 | 5.059 | 5.059 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5369.4451 0 -5369.4451 15845.318 68 0 -5423.354 0 -5423.354 -7433.6276 Loop time of 0.424713 on 1 procs for 68 steps with 1226 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5369.44512178 -5423.34923958 -5423.35397698 Force two-norm initial, final = 88.8444 0.322632 Force max component initial, final = 18.7993 0.0803865 Final line search alpha, max atom move = 0.885874 0.0712123 Iterations, force evaluations = 68 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41129 | 0.41129 | 0.41129 | 0.0 | 96.84 Neigh | 0.0050659 | 0.0050659 | 0.0050659 | 0.0 | 1.19 Comm | 0.0047626 | 0.0047626 | 0.0047626 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003595 | | | 0.85 Nlocal: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5893 ave 5893 max 5893 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: 169352 ave 169352 max 169352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169352 Ave neighs/atom = 138.134 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.059 | 5.059 | 5.059 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -5423.354 0 -5423.354 -7433.6276 13637.606 71 0 -5423.4494 0 -5423.4494 -1980.5537 13596.459 Loop time of 0.013479 on 1 procs for 3 steps with 1226 atoms 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5423.35397698 -5423.44844585 -5423.44943182 Force two-norm initial, final = 81.4237 0.633982 Force max component initial, final = 69.5542 0.364924 Final line search alpha, max atom move = 0.000209844 7.65772e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012884 | 0.012884 | 0.012884 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004592 | | | 3.41 Nlocal: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 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: 169428 ave 169428 max 169428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169428 Ave neighs/atom = 138.196 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 = 9 21 2 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) = 5.197 | 5.197 | 5.197 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5423.4494 0 -5423.4494 -1980.5537 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1226 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: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 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: 169476 ave 169476 max 169476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169476 Ave neighs/atom = 138.235 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) = 5.197 | 5.197 | 5.197 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 -5423.4494 -5423.4494 31.084129 71.851566 6.0876666 -1980.5537 -1980.5537 -42.966594 -5857.6377 -41.056663 2.3026115 920.1774 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1226 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: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84738 ave 84738 max 84738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169476 ave 169476 max 169476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169476 Ave neighs/atom = 138.235 Neighbor list builds = 0 Dangerous builds = 0 1226 -5423.44943181567 eV 2.30261153599204 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00