LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -37.8986 0) to (46.4117 37.8986 8.85037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90695 5.512 5.90025 Created 1326 atoms create_atoms CPU = 0.000653982 secs 1326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90695 5.512 5.90025 Created 1326 atoms create_atoms CPU = 0.000504971 secs 1326 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 15 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2604 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 12.83 | 12.83 | 12.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8904.9062 0 -8904.9062 4791.2023 67 0 -9036.2496 0 -9036.2496 -13196.602 Loop time of 2.24722 on 1 procs for 67 steps with 2604 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 = -8904.9062138 -9036.24214568 -9036.24959256 Force two-norm initial, final = 74.793 0.318105 Force max component initial, final = 11.0103 0.017234 Final line search alpha, max atom move = 1 0.017234 Iterations, force evaluations = 67 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.208 | 2.208 | 2.208 | 0.0 | 98.26 Neigh | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.92 Comm | 0.011705 | 0.011705 | 0.011705 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006814 | | | 0.30 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13811 ave 13811 max 13811 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: 996696 ave 996696 max 996696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996696 Ave neighs/atom = 382.756 Neighbor list builds = 1 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -9036.2496 0 -9036.2496 -13196.602 31134.554 76 0 -9037.8033 0 -9037.8033 -3714.1255 30904.376 Loop time of 0.241845 on 1 procs for 9 steps with 2604 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 = -9036.24959256 -9037.80265457 -9037.80328925 Force two-norm initial, final = 402.154 0.629359 Force max component initial, final = 396.937 0.0600704 Final line search alpha, max atom move = 0.000120201 7.22055e-06 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23769 | 0.23769 | 0.23769 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003202 | | | 1.32 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13500 ave 13500 max 13500 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: 1.00357e+06 ave 1.00357e+06 max 1.00357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1003572 Ave neighs/atom = 385.396 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 12.34 | 12.34 | 12.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9037.8033 0 -9037.8033 -3714.1255 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2604 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 | | 1.192e-06 | | |100.00 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13527 ave 13527 max 13527 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: 1.00958e+06 ave 1.00958e+06 max 1.00958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1009584 Ave neighs/atom = 387.705 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) = 12.34 | 12.34 | 12.34 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 -9037.8033 -9037.8033 46.048892 75.797261 8.8541585 -3714.1255 -3714.1255 -3.0898839 -11138.463 -0.82407004 2.3738294 2213.6843 Loop time of 1.28746e-05 on 1 procs for 0 steps with 2604 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 | | 1.287e-05 | | |100.00 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13527 ave 13527 max 13527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 504792 ave 504792 max 504792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.00958e+06 ave 1.00958e+06 max 1.00958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1009584 Ave neighs/atom = 387.705 Neighbor list builds = 0 Dangerous builds = 0 2604 -9037.80328925372 eV 2.37382942361059 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02