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 = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0.0000000 -32.758334 0.0000000) to (23.161625 32.758334 4.0319213) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9130719 4.4666568 4.0319213 Created 266 atoms create_atoms CPU = 0.000 seconds 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9130719 4.4666568 4.0319213 Created 266 atoms create_atoms CPU = 0.000 seconds 266 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 19 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 520 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.484 | 4.484 | 4.484 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2181.1209 0 -2181.1209 18341.056 64 0 -2216.0762 0 -2216.0762 -16825.011 Loop time of 1.64559 on 1 procs for 64 steps with 520 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2181.12089832328 -2216.07420375572 -2216.07618286753 Force two-norm initial, final = 92.697121 0.16097993 Force max component initial, final = 29.274944 0.034081350 Final line search alpha, max atom move = 1.0000000 0.034081350 Iterations, force evaluations = 64 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6388 | 1.6388 | 1.6388 | 0.0 | 99.59 Neigh | 0.0019037 | 0.0019037 | 0.0019037 | 0.0 | 0.12 Comm | 0.002916 | 0.002916 | 0.002916 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001965 | | | 0.12 Nlocal: 520.000 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3520.00 ave 3520 max 3520 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: 65036.0 ave 65036 max 65036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65036 Ave neighs/atom = 125.06923 Neighbor list builds = 1 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.484 | 4.484 | 4.484 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -2216.0762 0 -2216.0762 -16825.011 6118.3296 71 0 -2216.416 0 -2216.416 -1516.2645 6061.575 Loop time of 0.132701 on 1 procs for 7 steps with 520 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 = -2216.07618286754 -2216.41563085502 -2216.41600858983 Force two-norm initial, final = 98.445458 0.27690339 Force max component initial, final = 80.294866 0.055995907 Final line search alpha, max atom move = 0.00039852557 2.2315800e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13179 | 0.13179 | 0.13179 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001937 | 0.0001937 | 0.0001937 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007175 | | | 0.54 Nlocal: 520.000 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3520.00 ave 3520 max 3520 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: 64940.0 ave 64940 max 64940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64940 Ave neighs/atom = 124.88462 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.622 | 4.622 | 4.622 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2216.416 0 -2216.416 -1516.2645 Loop time of 2.50002e-06 on 1 procs for 0 steps with 520 atoms 120.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 520.000 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3524.00 ave 3524 max 3524 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: 66696.0 ave 66696 max 66696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66696 Ave neighs/atom = 128.26154 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) = 4.622 | 4.622 | 4.622 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 -2216.416 -2216.416 23.08827 65.516669 4.0072116 -1516.2645 -1516.2645 -11.798677 -4537.0373 0.042575435 2.2918711 383.26262 Loop time of 2.10002e-06 on 1 procs for 0 steps with 520 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 520.000 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3524.00 ave 3524 max 3524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33348.0 ave 33348 max 33348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66696.0 ave 66696 max 66696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66696 Ave neighs/atom = 128.26154 Neighbor list builds = 0 Dangerous builds = 0 520 -2216.41600858983 eV 2.29187108082766 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01