LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.032 4.032 4.032 Created orthogonal box = (0 -65.6402 0) to (65.6362 65.6402 4.032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69673 5.69673 4.032 Created 1061 atoms create_atoms CPU = 0.000406981 secs 1061 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69673 5.69673 4.032 Created 1061 atoms create_atoms CPU = 0.000329971 secs 1061 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 15 30 1 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2092 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 15 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 9.932 | 9.932 | 9.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6993.7216 0 -6993.7216 -1738.8054 291 0 -7021.67 0 -7021.67 -9272.1842 Loop time of 4.4857 on 1 procs for 291 steps with 2092 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6993.72155881 -7021.66998673 -7021.66998673 Force two-norm initial, final = 17.4793 3.99037e-05 Force max component initial, final = 3.52696 9.96962e-06 Final line search alpha, max atom move = 1 9.96962e-06 Iterations, force evaluations = 291 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3721 | 4.3721 | 4.3721 | 0.0 | 97.47 Neigh | 0.043994 | 0.043994 | 0.043994 | 0.0 | 0.98 Comm | 0.044151 | 0.044151 | 0.044151 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02542 | | | 0.57 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13713 ave 13713 max 13713 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: 367710 ave 367710 max 367710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367710 Ave neighs/atom = 175.77 Neighbor list builds = 6 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 : 291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.932 | 9.932 | 9.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 291 0 -7021.67 0 -7021.67 -9272.1842 34742.743 1291 0 -7022.3383 0 -7022.3383 -2991.3978 34466.486 Loop time of 17.4095 on 1 procs for 1000 steps with 2092 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7021.66998673 -7022.33832617 -7022.33832618 Force two-norm initial, final = 210.742 0.000177602 Force max component initial, final = 169.945 0.000174257 Final line search alpha, max atom move = 1 0.000174257 Iterations, force evaluations = 1000 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.796 | 16.796 | 16.796 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 0.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4795 | | | 2.75 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12983 ave 12983 max 12983 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: 367736 ave 367736 max 367736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367736 Ave neighs/atom = 175.782 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 15 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 9.434 | 9.434 | 9.434 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7022.3383 0 -7022.3383 -2991.3978 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12983 ave 12983 max 12983 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: 367960 ave 367960 max 367960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367960 Ave neighs/atom = 175.889 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 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 -7022.3383 -7022.3383 65.602904 131.28047 4.0019699 -2991.3978 -2991.3978 0.00083109625 -8974.2023 0.0080399923 2.6032986 177.73856 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12983 ave 12983 max 12983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183980 ave 183980 max 183980 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367960 ave 367960 max 367960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367960 Ave neighs/atom = 175.889 Neighbor list builds = 0 Dangerous builds = 0 2092 -7022.33832617513 eV 2.60329864791204 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22