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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -37.233734 0.0000000) to (45.597971 37.233734 7.7074639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2111967 4.7867899 5.1383093 Created 845 atoms create_atoms CPU = 0.001 seconds 845 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2111967 4.7867899 5.1383093 Created 845 atoms create_atoms CPU = 0.001 seconds 845 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 = 14 22 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1679 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 = 14 22 3 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) = 5.101 | 5.101 | 5.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10333.643 0 -10333.643 173176.28 153 0 -11347.856 0 -11347.856 11422.7 Loop time of 6.80445 on 1 procs for 153 steps with 1679 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 = -10333.6428938301 -11347.8458725968 -11347.8563147095 Force two-norm initial, final = 669.85597 0.64198662 Force max component initial, final = 72.239217 0.19549607 Final line search alpha, max atom move = 0.36358290 0.071079027 Iterations, force evaluations = 153 295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7734 | 6.7734 | 6.7734 | 0.0 | 99.54 Neigh | 0.0096301 | 0.0096301 | 0.0096301 | 0.0 | 0.14 Comm | 0.010302 | 0.010302 | 0.010302 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01108 | | | 0.16 Nlocal: 1679.00 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5591.00 ave 5591 max 5591 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: 113030.0 ave 113030 max 113030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113030 Ave neighs/atom = 67.319833 Neighbor list builds = 2 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153 0 -11347.856 0 -11347.856 11422.7 26171.199 155 0 -11347.972 0 -11347.972 5685.5714 26228.027 Loop time of 0.0851226 on 1 procs for 2 steps with 1679 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 = -11347.8563147095 -11347.9616004303 -11347.9715484783 Force two-norm initial, final = 146.09626 15.858806 Force max component initial, final = 124.99414 15.792936 Final line search alpha, max atom move = 2.6313347e-05 0.00041556499 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084496 | 0.084496 | 0.084496 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004933 | | | 0.58 Nlocal: 1679.00 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5562.00 ave 5562 max 5562 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: 113072.0 ave 113072 max 113072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113072 Ave neighs/atom = 67.344848 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 = 14 22 3 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) = 5.243 | 5.243 | 5.243 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11347.972 0 -11347.972 5685.5714 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1679 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1679.00 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5562.00 ave 5562 max 5562 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: 112836.0 ave 112836 max 112836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112836 Ave neighs/atom = 67.204288 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) = 5.243 | 5.243 | 5.243 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 -11347.972 -11347.972 45.667315 74.467469 7.7124712 5685.5714 5685.5714 78.0606 17944.014 -965.36079 2.4334745 1989.2762 Loop time of 2.10013e-06 on 1 procs for 0 steps with 1679 atoms 238.1% 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: 1679.00 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5562.00 ave 5562 max 5562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56418.0 ave 56418 max 56418 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112836.0 ave 112836 max 112836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112836 Ave neighs/atom = 67.204288 Neighbor list builds = 0 Dangerous builds = 0 1679 -11347.9715484783 eV 2.43347453811323 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07