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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -51.6515 0) to (25.8237 51.6515 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66862 5.66862 4.03299 Created 330 atoms create_atoms CPU = 0.000192881 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66862 5.66862 4.03299 Created 330 atoms create_atoms CPU = 7.89165e-05 secs 330 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 4 16 1 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 656 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 6.22 | 6.22 | 6.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1868.4699 0 -1868.4699 12547.581 49 0 -1910.162 0 -1910.162 1767.1874 Loop time of 0.80696 on 1 procs for 49 steps with 656 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1868.46991056 -1910.1601177 -1910.16200159 Force two-norm initial, final = 34.5266 0.129715 Force max component initial, final = 9.14649 0.011313 Final line search alpha, max atom move = 1 0.011313 Iterations, force evaluations = 49 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79241 | 0.79241 | 0.79241 | 0.0 | 98.20 Neigh | 0.006532 | 0.006532 | 0.006532 | 0.0 | 0.81 Comm | 0.0062549 | 0.0062549 | 0.0062549 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001766 | | | 0.22 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13024 ave 13024 max 13024 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: 437924 ave 437924 max 437924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437924 Ave neighs/atom = 667.567 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.22 | 6.22 | 6.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1910.162 0 -1910.162 1767.1874 10758.673 56 0 -1910.254 0 -1910.254 -416.1286 10789.425 Loop time of 0.0813668 on 1 procs for 7 steps with 656 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1910.16200159 -1910.25346799 -1910.25401607 Force two-norm initial, final = 25.6692 0.22003 Force max component initial, final = 25.0472 0.0364504 Final line search alpha, max atom move = 0.000642084 2.34042e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079523 | 0.079523 | 0.079523 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001287 | | | 1.58 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13048 ave 13048 max 13048 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: 437528 ave 437528 max 437528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437528 Ave neighs/atom = 666.963 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 6.358 | 6.358 | 6.358 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1910.254 0 -1910.254 -416.1286 Loop time of 9.53674e-07 on 1 procs for 0 steps with 656 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: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13048 ave 13048 max 13048 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: 435556 ave 435556 max 435556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435556 Ave neighs/atom = 663.957 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) = 6.358 | 6.358 | 6.358 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 -1910.254 -1910.254 25.73107 103.30297 4.0590804 -416.1286 -416.1286 3.4604627 -1251.3315 -0.51472822 2.5381364 166.48861 Loop time of 9.53674e-07 on 1 procs for 0 steps with 656 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: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13048 ave 13048 max 13048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217778 ave 217778 max 217778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435556 ave 435556 max 435556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435556 Ave neighs/atom = 663.957 Neighbor list builds = 0 Dangerous builds = 0 656 -1910.25401606997 eV 2.53813643245382 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01