LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -52.5754 0) to (52.5713 52.5754 4.03204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3294 4.3294 4.03204 Created 681 atoms create_atoms CPU = 0.00029397 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3294 4.3294 4.03204 Created 681 atoms create_atoms CPU = 0.000139952 secs 681 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 13 25 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1339 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.476 | 5.476 | 5.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4470.9858 0 -4470.9858 204.59257 193 0 -4486.4881 0 -4486.4881 -8012.7682 Loop time of 1.75561 on 1 procs for 193 steps with 1339 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4470.98581303 -4486.48808409 -4486.48808409 Force two-norm initial, final = 18.138 1.24335e-05 Force max component initial, final = 4.706 2.38897e-06 Final line search alpha, max atom move = 1 2.38897e-06 Iterations, force evaluations = 193 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7283 | 1.7283 | 1.7283 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017073 | 0.017073 | 0.017073 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0102 | | | 0.58 Nlocal: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9001 ave 9001 max 9001 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: 231376 ave 231376 max 231376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231376 Ave neighs/atom = 172.798 Neighbor list builds = 0 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 : 193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193 0 -4486.4881 0 -4486.4881 -8012.7682 22288.772 1193 0 -4486.6816 0 -4486.6816 -3764.4265 22168.538 Loop time of 10.0901 on 1 procs for 1000 steps with 1339 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4486.48808409 -4486.6816489 -4486.6816489 Force two-norm initial, final = 95.8324 0.00554615 Force max component initial, final = 75.7632 0.00469079 Final line search alpha, max atom move = 0.398383 0.00186873 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6653 | 9.6653 | 9.6653 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099552 | 0.099552 | 0.099552 | 0.0 | 0.99 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3252 | | | 3.22 Nlocal: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9926 ave 9926 max 9926 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: 230442 ave 230442 max 230442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230442 Ave neighs/atom = 172.1 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 13 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.621 | 5.621 | 5.621 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4486.6816 0 -4486.6816 -3764.4265 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1339 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: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9938 ave 9938 max 9938 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: 230916 ave 230916 max 230916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230916 Ave neighs/atom = 172.454 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.621 | 5.621 | 5.621 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 -4486.6816 -4486.6816 52.356322 105.15076 4.0267579 -3764.4265 -3764.4265 0.33762839 -11293.591 -0.026426047 2.6337447 338.78952 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1339 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: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9938 ave 9938 max 9938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115458 ave 115458 max 115458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230916 ave 230916 max 230916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230916 Ave neighs/atom = 172.454 Neighbor list builds = 0 Dangerous builds = 0 1339 -4486.68164889797 eV 2.63374474198111 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11