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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -59.5663 0) to (48.6324 59.5663 9.85882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.99577 5.71145 6.57254 Created 1757 atoms create_atoms CPU = 0.00069499 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.99577 5.71145 6.57254 Created 1757 atoms create_atoms CPU = 0.000557899 secs 1757 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 12 29 3 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 3469 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.647 | 6.647 | 6.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9102.9345 0 -9102.9345 -596.24544 59 0 -9152.1081 0 -9152.1081 -3257.3084 Loop time of 1.09859 on 1 procs for 59 steps with 3469 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 = -9102.93445444 -9152.0993203 -9152.1080875 Force two-norm initial, final = 29.0287 0.261104 Force max component initial, final = 3.65036 0.0599346 Final line search alpha, max atom move = 0.77172 0.0462528 Iterations, force evaluations = 59 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0568 | 1.0568 | 1.0568 | 0.0 | 96.19 Neigh | 0.026989 | 0.026989 | 0.026989 | 0.0 | 2.46 Comm | 0.007102 | 0.007102 | 0.007102 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007719 | | | 0.70 Nlocal: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11034 ave 11034 max 11034 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: 484588 ave 484588 max 484588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484588 Ave neighs/atom = 139.691 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.647 | 6.647 | 6.647 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -9152.1081 0 -9152.1081 -3257.3084 57119.06 62 0 -9152.3727 0 -9152.3727 -19.328709 56883.579 Loop time of 0.042912 on 1 procs for 3 steps with 3469 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9152.1080875 -9152.36886771 -9152.37273322 Force two-norm initial, final = 181.139 6.21218 Force max component initial, final = 137.056 5.83106 Final line search alpha, max atom move = 5.12595e-05 0.000298897 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041586 | 0.041586 | 0.041586 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001025 | | | 2.39 Nlocal: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11064 ave 11064 max 11064 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: 484464 ave 484464 max 484464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484464 Ave neighs/atom = 139.655 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.785 | 6.785 | 6.785 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9152.3727 0 -9152.3727 -19.328709 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3469 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: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11067 ave 11067 max 11067 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: 484636 ave 484636 max 484636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484636 Ave neighs/atom = 139.705 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) = 6.785 | 6.785 | 6.785 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 -9152.3727 -9152.3727 48.518047 119.13259 9.8413122 -19.328709 -19.328709 -59.564673 -162.36673 163.94528 2.5678301 2235.4267 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3469 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: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11067 ave 11067 max 11067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242318 ave 242318 max 242318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484636 ave 484636 max 484636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484636 Ave neighs/atom = 139.705 Neighbor list builds = 0 Dangerous builds = 0 3469 -9045.75557450569 eV 2.5678300507868 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01