LAMMPS (24 Dec 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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -56.917326 0.0000000) to (13.414589 56.917326 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0975405 6.8985796 5.7200000 Created 266 atoms create_atoms CPU = 0.001 seconds 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0975405 6.8985796 5.7200000 Created 266 atoms create_atoms CPU = 0.001 seconds 266 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 ghost atom cutoff = 8 binsize = 4, bins = 4 29 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 522 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1745.5102 0 -1745.5102 -1004.9239 35 0 -1748.8498 0 -1748.8498 -4925.5074 Loop time of 1.44031 on 1 procs for 35 steps with 522 atoms 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1745.51018339536 -1748.8483054341 -1748.84975429753 Force two-norm initial, final = 7.8362320 0.084615142 Force max component initial, final = 3.5234762 0.011379243 Final line search alpha, max atom move = 1.0000000 0.011379243 Iterations, force evaluations = 35 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.437 | 1.437 | 1.437 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020732 | 0.0020732 | 0.0020732 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001214 | | | 0.08 Nlocal: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4670.00 ave 4670 max 4670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69152.0 ave 69152 max 69152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69152 Ave neighs/atom = 132.47510 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -1748.8498 0 -1748.8498 -4925.5074 8734.698 39 0 -1748.9119 0 -1748.9119 -993.01712 8690.5875 Loop time of 0.128746 on 1 procs for 4 steps with 522 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 = -1748.84975429753 -1748.91189031816 -1748.91191358548 Force two-norm initial, final = 34.589120 0.10228496 Force max component initial, final = 24.661236 0.030432615 Final line search alpha, max atom move = 0.0039176136 0.00011922323 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1279 | 0.1279 | 0.1279 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001939 | 0.0001939 | 0.0001939 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000657 | | | 0.51 Nlocal: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4670.00 ave 4670 max 4670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69472.0 ave 69472 max 69472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69472 Ave neighs/atom = 133.08812 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 ghost atom cutoff = 8 binsize = 4, bins = 4 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.671 | 4.671 | 4.671 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1748.9119 0 -1748.9119 -993.01712 Loop time of 2.30002e-06 on 1 procs for 0 steps with 522 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4670.00 ave 4670 max 4670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69496.0 ave 69496 max 69496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69496 Ave neighs/atom = 133.13410 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) = 4.671 | 4.671 | 4.671 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 -1748.9119 -1748.9119 13.378766 113.83465 5.7063525 -993.01712 -993.01712 1.5450834 -2974.9994 -5.5970999 2.5581757 333.08207 Loop time of 2.60002e-06 on 1 procs for 0 steps with 522 atoms 230.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4670.00 ave 4670 max 4670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34748.0 ave 34748 max 34748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69496.0 ave 69496 max 69496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69496 Ave neighs/atom = 133.13410 Neighbor list builds = 0 Dangerous builds = 0 522 -1748.91191358548 eV 2.55817569037345 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01