LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -68.8489 0) to (68.8448 68.8489 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.479 5.479 4.0497 Created 1158 atoms create_atoms CPU = 0.000463963 secs 1158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.479 5.479 4.0497 Created 1158 atoms create_atoms CPU = 0.000283003 secs 1158 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 19 37 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2282 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 19 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 6.053 | 6.053 | 6.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7643.8741 0 -7643.8741 -316.11402 402 0 -7671.4525 0 -7671.4525 -5831.2033 Loop time of 4.45917 on 1 procs for 402 steps with 2282 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 = -7643.87414936 -7671.45245737 -7671.45245737 Force two-norm initial, final = 39.7627 2.08637e-05 Force max component initial, final = 7.64961 6.48923e-06 Final line search alpha, max atom move = 1 6.48923e-06 Iterations, force evaluations = 402 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3486 | 4.3486 | 4.3486 | 0.0 | 97.52 Neigh | 0.015197 | 0.015197 | 0.015197 | 0.0 | 0.34 Comm | 0.058006 | 0.058006 | 0.058006 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03737 | | | 0.84 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13148 ave 13148 max 13148 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: 265372 ave 265372 max 265372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265372 Ave neighs/atom = 116.289 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 : 402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.054 | 6.054 | 6.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 402 0 -7671.4525 0 -7671.4525 -5831.2033 38390.241 1402 0 -7671.8015 0 -7671.8015 -1270.75 38178.636 Loop time of 11.4088 on 1 procs for 1000 steps with 2282 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7671.45245737 -7671.80153971 -7671.80153986 Force two-norm initial, final = 169.976 0.057671 Force max component initial, final = 131.864 0.0539513 Final line search alpha, max atom move = 0.0125135 0.00067512 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.78 | 10.78 | 10.78 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13516 | 0.13516 | 0.13516 | 0.0 | 1.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4941 | | | 4.33 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13178 ave 13178 max 13178 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: 270964 ave 270964 max 270964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270964 Ave neighs/atom = 118.74 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 19 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.811 | 5.811 | 5.811 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7671.8015 0 -7671.8015 -1270.75 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13178 ave 13178 max 13178 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: 280280 ave 280280 max 280280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280280 Ave neighs/atom = 122.822 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.811 | 5.811 | 5.811 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 -7671.8015 -7671.8015 68.752839 137.69778 4.0327641 -1270.75 -1270.75 -0.59733517 -3813.9072 2.2546143 2.6042434 1292.1159 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2282 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 | | 2.146e-06 | | |100.00 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140140 ave 140140 max 140140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280280 ave 280280 max 280280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280280 Ave neighs/atom = 122.822 Neighbor list builds = 0 Dangerous builds = 0 2282 -7671.8015398557 eV 2.60424343007954 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15