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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -37.9555 0) to (46.482 37.9555 7.69376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45718 4.67906 5.12917 Created 878 atoms create_atoms CPU = 0.000855923 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45718 4.67906 5.12917 Created 878 atoms create_atoms CPU = 0.00085187 secs 878 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 9 14 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 1714 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 9 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 7.583 | 7.583 | 7.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11281.801 0 -11281.801 1983.5655 121 0 -11473.977 0 -11473.977 -41209.618 Loop time of 5.27565 on 1 procs for 121 steps with 1714 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11281.8005933 -11473.9660626 -11473.9765823 Force two-norm initial, final = 117.703 0.574759 Force max component initial, final = 23.2767 0.120739 Final line search alpha, max atom move = 0.622403 0.0751485 Iterations, force evaluations = 121 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1767 | 5.1767 | 5.1767 | 0.0 | 98.12 Neigh | 0.0638 | 0.0638 | 0.0638 | 0.0 | 1.21 Comm | 0.022789 | 0.022789 | 0.022789 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01239 | | | 0.23 Nlocal: 1714 ave 1714 max 1714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11690 ave 11690 max 11690 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: 690116 ave 690116 max 690116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690116 Ave neighs/atom = 402.635 Neighbor list builds = 3 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 : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121 0 -11473.977 0 -11473.977 -41209.618 27147.412 133 0 -11481 0 -11481 1591.8012 26724.444 Loop time of 0.352445 on 1 procs for 12 steps with 1714 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 = -11473.9765823 -11480.9981105 -11480.9997464 Force two-norm initial, final = 1186.88 2.26319 Force max component initial, final = 976.313 0.35731 Final line search alpha, max atom move = 5.48012e-05 1.95811e-05 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34651 | 0.34651 | 0.34651 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004643 | | | 1.32 Nlocal: 1714 ave 1714 max 1714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11657 ave 11657 max 11657 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: 688936 ave 688936 max 688936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688936 Ave neighs/atom = 401.946 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 8 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 7.717 | 7.717 | 7.717 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11481 0 -11481 1591.8012 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1714 atoms 419.4% 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: 1714 ave 1714 max 1714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11803 ave 11803 max 11803 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: 699788 ave 699788 max 699788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699788 Ave neighs/atom = 408.278 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) = 7.717 | 7.717 | 7.717 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 -11481 -11481 45.974216 75.911078 7.6575385 1591.8012 1591.8012 -2.3288539 4799.0529 -21.320538 2.517482 3228.7475 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1714 atoms 157.3% 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: 1714 ave 1714 max 1714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11803 ave 11803 max 11803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349894 ave 349894 max 349894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699788 ave 699788 max 699788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699788 Ave neighs/atom = 408.278 Neighbor list builds = 0 Dangerous builds = 0 1714 -11480.9997464239 eV 2.51748200193306 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05