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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -52.2652 0) to (30.173 52.2652 6.9837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.46565 6.22157 6.9837 Created 674 atoms create_atoms CPU = 0.000492096 secs 674 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.46565 6.22157 6.9837 Created 674 atoms create_atoms CPU = 0.000370026 secs 674 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 7 25 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1332 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.495 | 5.495 | 5.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4441.8282 0 -4441.8282 2839.52 50 0 -4462.0631 0 -4462.0631 -1266.5094 Loop time of 0.478063 on 1 procs for 50 steps with 1332 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4441.82816268 -4462.05873162 -4462.06307501 Force two-norm initial, final = 28.4686 0.165831 Force max component initial, final = 5.7536 0.0219572 Final line search alpha, max atom move = 1 0.0219572 Iterations, force evaluations = 50 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46577 | 0.46577 | 0.46577 | 0.0 | 97.43 Neigh | 0.0046799 | 0.0046799 | 0.0046799 | 0.0 | 0.98 Comm | 0.0045037 | 0.0045037 | 0.0045037 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003106 | | | 0.65 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6833 ave 6833 max 6833 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: 230708 ave 230708 max 230708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230708 Ave neighs/atom = 173.204 Neighbor list builds = 1 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -4462.0631 0 -4462.0631 -1266.5094 22026.561 52 0 -4462.0936 0 -4462.0936 497.15328 21979.555 Loop time of 0.022325 on 1 procs for 2 steps with 1332 atoms 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4462.06307501 -4462.08943003 -4462.09364803 Force two-norm initial, final = 36.9509 5.74246 Force max component initial, final = 33.3981 5.73545 Final line search alpha, max atom move = 8.33356e-05 0.000477967 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021611 | 0.021611 | 0.021611 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005434 | | | 2.43 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 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: 230710 ave 230710 max 230710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230710 Ave neighs/atom = 173.206 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.633 | 5.633 | 5.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4462.0936 0 -4462.0936 497.15328 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 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: 230792 ave 230792 max 230792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230792 Ave neighs/atom = 173.267 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) = 5.633 | 5.633 | 5.633 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 -4462.0936 -4462.0936 30.159756 104.53044 6.9718542 497.15328 497.15328 417.89597 1057.0172 16.546729 2.6428747 1051.4571 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115396 ave 115396 max 115396 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230792 ave 230792 max 230792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230792 Ave neighs/atom = 173.267 Neighbor list builds = 0 Dangerous builds = 0 1332 -4462.09364803165 eV 2.64287465343051 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00