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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -37.4499 0) to (26.4791 37.4499 4.03802) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92634 4.78974 4.03802 Created 346 atoms create_atoms CPU = 0.00024581 secs 346 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92634 4.78974 4.03802 Created 346 atoms create_atoms CPU = 0.000157833 secs 346 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 688 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.951 | 4.951 | 4.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2672.13 0 -2672.13 44027.873 30 0 -2748.3073 0 -2748.3073 3231.6731 Loop time of 0.229313 on 1 procs for 30 steps with 688 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 = -2672.13000597 -2748.3047638 -2748.30728993 Force two-norm initial, final = 156.701 0.189211 Force max component initial, final = 41.3401 0.0482242 Final line search alpha, max atom move = 1 0.0482242 Iterations, force evaluations = 30 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22226 | 0.22226 | 0.22226 | 0.0 | 96.93 Neigh | 0.0038929 | 0.0038929 | 0.0038929 | 0.0 | 1.70 Comm | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001103 | | | 0.48 Nlocal: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6212 ave 6212 max 6212 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: 154992 ave 154992 max 154992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154992 Ave neighs/atom = 225.279 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.951 | 4.951 | 4.951 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -2748.3073 0 -2748.3073 3231.6731 8008.525 32 0 -2748.3241 0 -2748.3241 965.60521 8018.9555 Loop time of 0.0189719 on 1 procs for 2 steps with 688 atoms 105.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2748.30728993 -2748.32164904 -2748.32405528 Force two-norm initial, final = 23.0976 1.51587 Force max component initial, final = 22.8921 1.2291 Final line search alpha, max atom move = 0.000167093 0.000205374 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018395 | 0.018395 | 0.018395 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004227 | | | 2.23 Nlocal: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6212 ave 6212 max 6212 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: 154724 ave 154724 max 154724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154724 Ave neighs/atom = 224.89 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2748.3241 0 -2748.3241 965.60521 Loop time of 9.53674e-07 on 1 procs for 0 steps with 688 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: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6212 ave 6212 max 6212 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: 154396 ave 154396 max 154396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154396 Ave neighs/atom = 224.413 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) = 5.088 | 5.088 | 5.088 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 -2748.3241 -2748.3241 26.519993 74.899858 4.0370432 965.60521 965.60521 -173.31806 3315.646 -245.51226 2.2383971 417.02262 Loop time of 2.14577e-06 on 1 procs for 0 steps with 688 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: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6212 ave 6212 max 6212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77198 ave 77198 max 77198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154396 ave 154396 max 154396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154396 Ave neighs/atom = 224.413 Neighbor list builds = 0 Dangerous builds = 0 688 -2748.32405527735 eV 2.2383971178959 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00