LAMMPS (19 Mar 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 = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -72.9984 0) to (42.1435 72.9984 6.30578) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66107 5.81053 6.30578 Created 1610 atoms create_atoms CPU = 0.00201392 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66107 5.81053 6.30578 Created 1610 atoms create_atoms CPU = 0.00194716 secs 1610 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 31 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.96 | 12.96 | 12.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10405.195 0 -10405.195 -1656.2695 26 0 -10425.562 0 -10425.562 -5846.9021 Loop time of 2.49948 on 1 procs for 26 steps with 3192 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 = -10405.195234 -10425.5527275 -10425.561557 Force two-norm initial, final = 21.8732 0.238294 Force max component initial, final = 4.66002 0.0116508 Final line search alpha, max atom move = 1 0.0116508 Iterations, force evaluations = 26 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4719 | 2.4719 | 2.4719 | 0.0 | 98.90 Neigh | 0.019548 | 0.019548 | 0.019548 | 0.0 | 0.78 Comm | 0.0050836 | 0.0050836 | 0.0050836 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002904 | | | 0.12 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17832 ave 17832 max 17832 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: 1.01428e+06 ave 1.01428e+06 max 1.01428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014280 Ave neighs/atom = 317.757 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.96 | 12.96 | 12.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -10425.562 0 -10425.562 -5846.9021 38798.333 29 0 -10425.718 0 -10425.718 -1825.4954 38691.312 Loop time of 0.371151 on 1 procs for 3 steps with 3192 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 = -10425.561557 -10425.7173884 -10425.7175337 Force two-norm initial, final = 159.573 0.257046 Force max component initial, final = 112.977 0.0448431 Final line search alpha, max atom move = 0.000422041 1.89256e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3686 | 0.3686 | 0.3686 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001906 | | | 0.51 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17828 ave 17828 max 17828 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: 1.01455e+06 ave 1.01455e+06 max 1.01455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014548 Ave neighs/atom = 317.841 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.48 | 12.48 | 12.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10425.718 0 -10425.718 -1825.4954 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 atoms 209.7% 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17836 ave 17836 max 17836 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: 1.01473e+06 ave 1.01473e+06 max 1.01473e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014728 Ave neighs/atom = 317.897 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) = 12.48 | 12.48 | 12.48 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 -10425.718 -10425.718 42.081361 145.99673 6.2976794 -1825.4954 -1825.4954 -0.78549012 -5473.8461 -1.8545296 2.2235988 1020.8975 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 atoms 209.7% 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17836 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 507364 ave 507364 max 507364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01473e+06 ave 1.01473e+06 max 1.01473e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014728 Ave neighs/atom = 317.897 Neighbor list builds = 0 Dangerous builds = 0 3192 -10425.7175336746 eV 2.22359877720375 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03