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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -38.2456 0) to (23.4188 38.2456 7.06102) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.25796 4.34576 4.70735 Created 531 atoms create_atoms CPU = 0.000797987 secs 531 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.25796 4.34576 4.70735 Created 531 atoms create_atoms CPU = 0.000597954 secs 531 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 18 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 1053 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.443 | 5.443 | 5.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3884.6278 0 -3884.6278 39154.093 195 0 -4056.4773 0 -4056.4773 5214.0136 Loop time of 2.79011 on 1 procs for 195 steps with 1053 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 = -3884.62782513 -4056.4735623 -4056.47730895 Force two-norm initial, final = 169.703 0.256126 Force max component initial, final = 32.0646 0.0426524 Final line search alpha, max atom move = 1 0.0426524 Iterations, force evaluations = 195 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7082 | 2.7082 | 2.7082 | 0.0 | 97.06 Neigh | 0.046395 | 0.046395 | 0.046395 | 0.0 | 1.66 Comm | 0.022396 | 0.022396 | 0.022396 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01316 | | | 0.47 Nlocal: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6570 ave 6570 max 6570 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: 253886 ave 253886 max 253886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253886 Ave neighs/atom = 241.107 Neighbor list builds = 5 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 : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195 0 -4056.4773 0 -4056.4773 5214.0136 12648.602 197 0 -4056.5024 0 -4056.5024 2475.489 12669.231 Loop time of 0.0226521 on 1 procs for 2 steps with 1053 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 = -4056.47730895 -4056.50042468 -4056.50241817 Force two-norm initial, final = 36.62 1.69399 Force max component initial, final = 34.4789 1.5734 Final line search alpha, max atom move = 0.000118365 0.000186235 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022006 | 0.022006 | 0.022006 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004673 | | | 2.06 Nlocal: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6706 ave 6706 max 6706 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: 255168 ave 255168 max 255168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255168 Ave neighs/atom = 242.325 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.584 | 5.584 | 5.584 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4056.5024 0 -4056.5024 2475.489 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1053 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6692 ave 6692 max 6692 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: 253820 ave 253820 max 253820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253820 Ave neighs/atom = 241.045 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) = 5.584 | 5.584 | 5.584 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 -4056.5024 -4056.5024 23.452037 76.49112 7.0625035 2475.489 2475.489 -71.563133 7697.0474 -199.01711 2.3053556 1095.6846 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1053 atoms 104.9% 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: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6692 ave 6692 max 6692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126910 ave 126910 max 126910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253820 ave 253820 max 253820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253820 Ave neighs/atom = 241.045 Neighbor list builds = 0 Dangerous builds = 0 1053 -4056.50241817018 eV 2.30535557399129 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02