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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -36.5626 0) to (25.8514 36.5626 4.46644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.01594 5.45663 4.46644 Created 269 atoms create_atoms CPU = 0.00087595 secs 269 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.01594 5.45663 4.46644 Created 269 atoms create_atoms CPU = 0.000594854 secs 269 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 535 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3101.7884 0 -3101.7884 112663.21 282 0 -3404.7121 0 -3404.7121 6922.516 Loop time of 1.3497 on 1 procs for 282 steps with 535 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 = -3101.78835879 -3404.70901371 -3404.71213373 Force two-norm initial, final = 420.581 0.352382 Force max component initial, final = 101.911 0.0848997 Final line search alpha, max atom move = 1 0.0848997 Iterations, force evaluations = 282 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 94.82 Neigh | 0.037609 | 0.037609 | 0.037609 | 0.0 | 2.79 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01069 | | | 0.79 Nlocal: 535 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4981 ave 4981 max 4981 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: 82794 ave 82794 max 82794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82794 Ave neighs/atom = 154.755 Neighbor list builds = 11 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 : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282 0 -3404.7121 0 -3404.7121 6922.516 8443.3079 316 0 -3422.6971 0 -3422.6971 19560.219 8378.3526 Loop time of 0.0928578 on 1 procs for 34 steps with 535 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 = -3404.71213373 -3422.69382103 -3422.69713561 Force two-norm initial, final = 814.348 8.9987 Force max component initial, final = 625.746 6.63391 Final line search alpha, max atom move = 0.000212833 0.00141191 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086606 | 0.086606 | 0.086606 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004845 | | | 5.22 Nlocal: 535 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4992 ave 4992 max 4992 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: 82668 ave 82668 max 82668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82668 Ave neighs/atom = 154.52 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3422.6971 0 -3422.6971 19560.219 Loop time of 1.90735e-06 on 1 procs for 0 steps with 535 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: 535 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038 ave 5038 max 5038 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: 83828 ave 83828 max 83828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83828 Ave neighs/atom = 156.688 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) = 4.645 | 4.645 | 4.645 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 -3422.6971 -3422.6971 24.985453 73.125135 4.5856903 19560.219 19560.219 1226.0957 57729.044 -274.48381 2.5188113 2449.658 Loop time of 9.53674e-07 on 1 procs for 0 steps with 535 atoms 314.6% 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: 535 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41914 ave 41914 max 41914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83828 ave 83828 max 83828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83828 Ave neighs/atom = 156.688 Neighbor list builds = 0 Dangerous builds = 0 535 -3422.6971356128 eV 2.51881132060122 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01