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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -47.4114 0) to (33.5224 47.4114 5.11212) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23673 6.06379 5.11212 Created 694 atoms create_atoms CPU = 0.000379801 secs 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23673 6.06379 5.11212 Created 694 atoms create_atoms CPU = 0.000268936 secs 694 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 18 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1368 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 7.154 | 7.154 | 7.154 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4796.9249 0 -4796.9249 6630.4895 52 0 -4828.6766 0 -4828.6766 -6065.8386 Loop time of 1.34655 on 1 procs for 52 steps with 1368 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4796.92488715 -4828.67208457 -4828.67663379 Force two-norm initial, final = 37.1399 0.193578 Force max component initial, final = 7.67095 0.0297517 Final line search alpha, max atom move = 1 0.0297517 Iterations, force evaluations = 52 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3258 | 1.3258 | 1.3258 | 0.0 | 98.46 Neigh | 0.0099928 | 0.0099928 | 0.0099928 | 0.0 | 0.74 Comm | 0.0076988 | 0.0076988 | 0.0076988 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00305 | | | 0.23 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13922 ave 13922 max 13922 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: 628132 ave 628132 max 628132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628132 Ave neighs/atom = 459.161 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.154 | 7.154 | 7.154 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -4828.6766 0 -4828.6766 -6065.8386 16249.842 55 0 -4828.7372 0 -4828.7372 -2366.9838 16205.086 Loop time of 0.109312 on 1 procs for 3 steps with 1368 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4828.67663379 -4828.73706533 -4828.73716899 Force two-norm initial, final = 61.7018 0.204938 Force max component initial, final = 45.3914 0.037969 Final line search alpha, max atom move = 0.000835918 3.1739e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10755 | 0.10755 | 0.10755 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001277 | | | 1.17 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13933 ave 13933 max 13933 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: 629304 ave 629304 max 629304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629304 Ave neighs/atom = 460.018 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 7.29 | 7.29 | 7.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4828.7372 0 -4828.7372 -2366.9838 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13933 ave 13933 max 13933 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: 629508 ave 629508 max 629508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629508 Ave neighs/atom = 460.167 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) = 7.29 | 7.29 | 7.29 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 -4828.7372 -4828.7372 33.482285 94.822892 5.1041457 -2366.9838 -2366.9838 -3.7494591 -7096.3301 -0.87195068 2.3512798 940.46932 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13933 ave 13933 max 13933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 314754 ave 314754 max 314754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629508 ave 629508 max 629508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629508 Ave neighs/atom = 460.167 Neighbor list builds = 0 Dangerous builds = 0 1368 -4828.73716898559 eV 2.35127977634025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01