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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -75.7075 0) to (26.7652 75.7075 5.77233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.84691 7.04218 5.77233 Created 690 atoms create_atoms CPU = 0.000721216 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.84691 7.04218 5.77233 Created 690 atoms create_atoms CPU = 0.000591993 secs 690 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 5 26 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1368 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 5 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.79 | 6.79 | 6.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4882.7704 0 -4882.7704 244.16098 63 0 -4892.7304 0 -4892.7304 -3334.6911 Loop time of 1.96772 on 1 procs for 63 steps with 1368 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4882.77035647 -4892.72598568 -4892.73044227 Force two-norm initial, final = 11.0034 0.130935 Force max component initial, final = 2.62632 0.0178489 Final line search alpha, max atom move = 1 0.0178489 Iterations, force evaluations = 63 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9407 | 1.9407 | 1.9407 | 0.0 | 98.62 Neigh | 0.013242 | 0.013242 | 0.013242 | 0.0 | 0.67 Comm | 0.0095882 | 0.0095882 | 0.0095882 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004234 | | | 0.22 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13602 ave 13602 max 13602 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: 583416 ave 583416 max 583416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583416 Ave neighs/atom = 426.474 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.792 | 6.792 | 6.792 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -4892.7304 0 -4892.7304 -3334.6911 23393.258 65 0 -4892.7907 0 -4892.7907 -711.3357 23328.457 Loop time of 0.074635 on 1 procs for 2 steps with 1368 atoms 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4892.73044227 -4892.785858 -4892.79068327 Force two-norm initial, final = 61.2685 0.207664 Force max component initial, final = 43.5293 0.143345 Final line search alpha, max atom move = 8.02714e-05 1.15065e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073401 | 0.073401 | 0.073401 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009 | | | 1.21 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13752 ave 13752 max 13752 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: 584408 ave 584408 max 584408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584408 Ave neighs/atom = 427.199 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 5 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.93 | 6.93 | 6.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4892.7907 0 -4892.7907 -711.3357 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13752 ave 13752 max 13752 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: 584544 ave 584544 max 584544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584544 Ave neighs/atom = 427.298 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) = 6.93 | 6.93 | 6.93 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 -4892.7907 -4892.7907 26.727845 151.41501 5.7643875 -711.3357 -711.3357 -9.8310552 -2128.9149 4.7388449 2.6631439 512.55261 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13752 ave 13752 max 13752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292272 ave 292272 max 292272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584544 ave 584544 max 584544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584544 Ave neighs/atom = 427.298 Neighbor list builds = 0 Dangerous builds = 0 1368 -4892.79068326556 eV 2.6631438833706 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02