LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -45.965392 0.0000000) to (32.499887 45.965392 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0184976 6.2417233 5.1068645 Created 650 atoms create_atoms CPU = 0.001 seconds 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0184976 6.2417233 5.1068645 Created 650 atoms create_atoms CPU = 0.001 seconds 650 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 28 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1284 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.050 | 5.050 | 5.050 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5398.4405 0 -5398.4405 3093.7753 159 0 -5438.0107 0 -5438.0107 -12269.861 Loop time of 10.9018 on 1 procs for 159 steps with 1284 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5398.44051046954 -5438.00580613716 -5438.01070696889 Force two-norm initial, final = 37.975527 0.20887231 Force max component initial, final = 9.2769332 0.049537517 Final line search alpha, max atom move = 0.85014668 0.042114155 Iterations, force evaluations = 159 295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 99.66 Neigh | 0.016056 | 0.016056 | 0.016056 | 0.0 | 0.15 Comm | 0.012076 | 0.012076 | 0.012076 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00917 | | | 0.08 Nlocal: 1284.00 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071.00 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156828.0 ave 156828 max 156828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156828 Ave neighs/atom = 122.14019 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.050 | 5.050 | 5.050 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159 0 -5438.0107 0 -5438.0107 -12269.861 15257.984 162 0 -5438.1935 0 -5438.1935 -4844.7104 15190.871 Loop time of 0.179291 on 1 procs for 3 steps with 1284 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 = -5438.0107069689 -5438.18999395811 -5438.19354920761 Force two-norm initial, final = 116.84507 1.7233408 Force max component initial, final = 86.248250 1.3645980 Final line search alpha, max atom move = 7.5345897e-05 0.00010281686 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17845 | 0.17845 | 0.17845 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001758 | 0.0001758 | 0.0001758 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006692 | | | 0.37 Nlocal: 1284.00 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072.00 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156956.0 ave 156956 max 156956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156956 Ave neighs/atom = 122.23988 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.188 | 5.188 | 5.188 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5438.1935 0 -5438.1935 -4844.7104 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1284 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1284.00 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6074.00 ave 6074 max 6074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158600.0 ave 158600 max 158600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158600 Ave neighs/atom = 123.52025 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) = 5.188 | 5.188 | 5.188 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 -5438.1935 -5438.1935 32.423364 91.930784 5.0964014 -4844.7104 -4844.7104 -108.15297 -14569.607 143.62886 2.3497214 696.28078 Loop time of 2.60002e-06 on 1 procs for 0 steps with 1284 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 1284.00 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6074.00 ave 6074 max 6074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79300.0 ave 79300 max 79300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158600.0 ave 158600 max 158600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158600 Ave neighs/atom = 123.52025 Neighbor list builds = 0 Dangerous builds = 0 1284 -5438.19354920761 eV 2.34972141479612 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11