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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -36.5161 0) to (18.2563 36.5161 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4067 4.4067 3.39012 Created 117 atoms create_atoms CPU = 0.000180006 secs 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4067 4.4067 3.39012 Created 117 atoms create_atoms CPU = 4.29153e-05 secs 117 atoms in group lower Displacing atoms ... 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 8 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 230 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 6.187 | 6.187 | 6.187 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5168.8882 0 -5168.8882 4510299 72 0 -8156.2901 0 -8156.2901 -43578.601 Loop time of 0.382181 on 1 procs for 72 steps with 230 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5168.88817496 -8156.28270948 -8156.2900684 Force two-norm initial, final = 11818.9 1.44416 Force max component initial, final = 3424.5 0.317662 Final line search alpha, max atom move = 0.279432 0.0887651 Iterations, force evaluations = 72 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35079 | 0.35079 | 0.35079 | 0.0 | 91.79 Neigh | 0.016735 | 0.016735 | 0.016735 | 0.0 | 4.38 Comm | 0.012356 | 0.012356 | 0.012356 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002302 | | | 0.60 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15566 ave 15566 max 15566 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: 424100 ave 424100 max 424100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424100 Ave neighs/atom = 1843.91 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.191 | 6.191 | 6.191 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -8156.2901 0 -8156.2901 -43578.601 4520.0396 378 0 -8341.1784 0 -8341.1784 587453.41 4344.1446 Loop time of 0.926996 on 1 procs for 306 steps with 230 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8156.2900684 -8341.17388786 -8341.17837406 Force two-norm initial, final = 1869.51 21.681 Force max component initial, final = 1737.88 13.6321 Final line search alpha, max atom move = 8.66947e-05 0.00118183 Iterations, force evaluations = 306 363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82183 | 0.82183 | 0.82183 | 0.0 | 88.66 Neigh | 0.006052 | 0.006052 | 0.006052 | 0.0 | 0.65 Comm | 0.029011 | 0.029011 | 0.029011 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0701 | | | 7.56 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16203 ave 16203 max 16203 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: 439712 ave 439712 max 439712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439712 Ave neighs/atom = 1911.79 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 9.458 | 9.458 | 9.458 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8341.1784 0 -8341.1784 587453.41 Loop time of 9.53674e-07 on 1 procs for 0 steps with 230 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: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16149 ave 16149 max 16149 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: 440086 ave 440086 max 440086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440086 Ave neighs/atom = 1913.42 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) = 9.458 | 9.458 | 9.458 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 -8341.1784 -8341.1784 19.352932 73.032128 3.073573 587453.41 587453.41 -4242.0894 1762044.1 4558.2293 2.7676939 1337.7269 Loop time of 1.90735e-06 on 1 procs for 0 steps with 230 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: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16149 ave 16149 max 16149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220043 ave 220043 max 220043 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440086 ave 440086 max 440086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440086 Ave neighs/atom = 1913.42 Neighbor list builds = 0 Dangerous builds = 0 230 -8341.17837405852 eV 2.76769389538792 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01