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 = 3.56184 3.56184 3.56184 Created orthogonal box = (0 -68.1455 0) to (39.3418 68.1455 6.16928) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.80452 5.21304 6.16928 Created 1466 atoms create_atoms CPU = 0.000880003 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.80452 5.21304 6.16928 Created 1466 atoms create_atoms CPU = 0.000784874 secs 1466 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 10 33 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 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2906 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 10 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 11.3 | 11.3 | 11.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11293.158 0 -11293.158 4994.3824 125 0 -11398.472 0 -11398.472 -10092.669 Loop time of 2.19514 on 1 procs for 125 steps with 2906 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11293.1584478 -11398.4617106 -11398.4720098 Force two-norm initial, final = 74.7714 0.451747 Force max component initial, final = 18.698 0.064979 Final line search alpha, max atom move = 0.662623 0.0430565 Iterations, force evaluations = 125 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0883 | 2.0883 | 2.0883 | 0.0 | 95.13 Neigh | 0.071589 | 0.071589 | 0.071589 | 0.0 | 3.26 Comm | 0.021105 | 0.021105 | 0.021105 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01411 | | | 0.64 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14248 ave 14248 max 14248 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: 649788 ave 649788 max 649788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649788 Ave neighs/atom = 223.602 Neighbor list builds = 5 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.3 | 11.3 | 11.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125 0 -11398.472 0 -11398.472 -10092.669 33079.251 128 0 -11398.626 0 -11398.626 -5978.707 33002.101 Loop time of 0.07214 on 1 procs for 3 steps with 2906 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11398.4720098 -11398.6248843 -11398.6264704 Force two-norm initial, final = 155.995 0.489526 Force max component initial, final = 144.945 0.0704621 Final line search alpha, max atom move = 7.0464e-05 4.96505e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069943 | 0.069943 | 0.069943 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001684 | | | 2.33 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14256 ave 14256 max 14256 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: 649876 ave 649876 max 649876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649876 Ave neighs/atom = 223.632 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 10 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11398.626 0 -11398.626 -5978.707 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2906 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 | | 1.907e-06 | | |100.00 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14259 ave 14259 max 14259 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: 650120 ave 650120 max 650120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650120 Ave neighs/atom = 223.716 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) = 10.81 | 10.81 | 10.81 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 -11398.626 -11398.626 39.263401 136.29101 6.167178 -5978.707 -5978.707 2.5175162 -17936.522 -2.1165627 2.2757569 1164.1576 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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 | | 9.537e-07 | | |100.00 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14259 ave 14259 max 14259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325060 ave 325060 max 325060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 650120 ave 650120 max 650120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650120 Ave neighs/atom = 223.716 Neighbor list builds = 0 Dangerous builds = 0 2906 -11398.6264703752 eV 2.27575694041305 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02