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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -46.2614 0) to (23.1292 46.2614 2.86883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.91418 3.91418 2.86883 Created 261 atoms create_atoms CPU = 0.000190973 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.91418 3.91418 2.86883 Created 261 atoms create_atoms CPU = 5.79357e-05 secs 261 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 18 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 515 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.339 | 5.339 | 5.339 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2072.5387 0 -2072.5387 13659.987 77 0 -2117.3072 0 -2117.3072 -9981.3382 Loop time of 0.602288 on 1 procs for 77 steps with 515 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2072.5386532 -2117.30506211 -2117.30716226 Force two-norm initial, final = 76.5797 0.194059 Force max component initial, final = 31.248 0.0286994 Final line search alpha, max atom move = 1 0.0286994 Iterations, force evaluations = 77 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58155 | 0.58155 | 0.58155 | 0.0 | 96.56 Neigh | 0.009573 | 0.009573 | 0.009573 | 0.0 | 1.59 Comm | 0.0085552 | 0.0085552 | 0.0085552 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002608 | | | 0.43 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8981 ave 8981 max 8981 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: 197342 ave 197342 max 197342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197342 Ave neighs/atom = 383.188 Neighbor list builds = 2 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.339 | 5.339 | 5.339 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -2117.3072 0 -2117.3072 -9981.3382 6139.2431 100 0 -2118.425 0 -2118.425 10234.082 6063.5296 Loop time of 0.0894279 on 1 procs for 23 steps with 515 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2117.30716226 -2118.4238492 -2118.42503747 Force two-norm initial, final = 100.602 1.16373 Force max component initial, final = 99.9322 0.412199 Final line search alpha, max atom move = 0.00050846 0.000209587 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085584 | 0.085584 | 0.085584 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002792 | | | 3.12 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8981 ave 8981 max 8981 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: 197442 ave 197442 max 197442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197442 Ave neighs/atom = 383.383 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.477 | 5.477 | 5.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2118.425 0 -2118.425 10234.082 Loop time of 9.53674e-07 on 1 procs for 0 steps with 515 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: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8965 ave 8965 max 8965 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: 197548 ave 197548 max 197548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197548 Ave neighs/atom = 383.588 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) = 5.477 | 5.477 | 5.477 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 -2118.425 -2118.425 23.374066 92.522733 2.8037726 10234.082 10234.082 -56.681692 30652.48 106.44613 2.3128675 282.05711 Loop time of 9.53674e-07 on 1 procs for 0 steps with 515 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: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8965 ave 8965 max 8965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98774 ave 98774 max 98774 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197548 ave 197548 max 197548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197548 Ave neighs/atom = 383.588 Neighbor list builds = 0 Dangerous builds = 0 515 -2118.42503746956 eV 2.31286745921211 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00