LAMMPS (19 Mar 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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -57.6578 0) to (20.3839 57.6578 5.01816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55923 6.11485 5.01816 Created 529 atoms create_atoms CPU = 0.00103688 secs 529 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55923 6.11485 5.01816 Created 529 atoms create_atoms CPU = 0.000844955 secs 529 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 ghost atom cutoff = 8 binsize = 4, bins = 6 29 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1048 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.45 | 5.45 | 5.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4197.4292 0 -4197.4292 9095.1484 41 0 -4232.8349 0 -4232.8349 -2984.0066 Loop time of 0.338369 on 1 procs for 41 steps with 1048 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 = -4197.42920252 -4232.83125303 -4232.83489204 Force two-norm initial, final = 67.7289 0.232034 Force max component initial, final = 19.2771 0.0622959 Final line search alpha, max atom move = 1 0.0622959 Iterations, force evaluations = 41 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32831 | 0.32831 | 0.32831 | 0.0 | 97.03 Neigh | 0.004524 | 0.004524 | 0.004524 | 0.0 | 1.34 Comm | 0.0035853 | 0.0035853 | 0.0035853 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001951 | | | 0.58 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8014 ave 8014 max 8014 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: 205942 ave 205942 max 205942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205942 Ave neighs/atom = 196.51 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.45 | 5.45 | 5.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -4232.8349 0 -4232.8349 -2984.0066 11795.568 45 0 -4232.9364 0 -4232.9364 -242.29611 11783.117 Loop time of 0.0332921 on 1 procs for 4 steps with 1048 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 = -4232.83489204 -4232.93596425 -4232.93640673 Force two-norm initial, final = 60.8854 2.47469 Force max component initial, final = 59.4801 2.44384 Final line search alpha, max atom move = 0.00020845 0.000509418 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032102 | 0.032102 | 0.032102 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008941 | | | 2.69 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8014 ave 8014 max 8014 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: 205780 ave 205780 max 205780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205780 Ave neighs/atom = 196.355 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 ghost atom cutoff = 8 binsize = 4, bins = 6 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.591 | 5.591 | 5.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4232.9364 0 -4232.9364 -242.29611 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 atoms 314.6% 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8014 ave 8014 max 8014 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: 205770 ave 205770 max 205770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205770 Ave neighs/atom = 196.345 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) = 5.591 | 5.591 | 5.591 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 -4232.9364 -4232.9364 20.421669 115.31561 5.0035804 -242.29611 -242.29611 332.91107 -1098.2745 38.47511 2.3360586 462.22918 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 atoms 209.7% 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8014 ave 8014 max 8014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102885 ave 102885 max 102885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205770 ave 205770 max 205770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205770 Ave neighs/atom = 196.345 Neighbor list builds = 0 Dangerous builds = 0 1048 -4232.93640673053 eV 2.33605860893012 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00