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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -42.6178 0) to (42.6137 42.6178 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08237 5.08237 4.08165 Created 437 atoms create_atoms CPU = 0.000255823 secs 437 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08237 5.08237 4.08165 Created 437 atoms create_atoms CPU = 0.000121117 secs 437 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 15 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 857 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 5.822 | 5.822 | 5.822 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3049.2994 0 -3049.2994 -2598.7671 204 0 -3058.4815 0 -3058.4815 -8564.5813 Loop time of 4.17182 on 1 procs for 204 steps with 857 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 = -3049.29942157 -3058.4815283 -3058.4815283 Force two-norm initial, final = 9.55834 6.79102e-06 Force max component initial, final = 2.42005 1.74252e-06 Final line search alpha, max atom move = 1 1.74252e-06 Iterations, force evaluations = 204 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1296 | 4.1296 | 4.1296 | 0.0 | 98.99 Neigh | 0.0077832 | 0.0077832 | 0.0077832 | 0.0 | 0.19 Comm | 0.024696 | 0.024696 | 0.024696 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009764 | | | 0.23 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11211 ave 11211 max 11211 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: 362474 ave 362474 max 362474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362474 Ave neighs/atom = 422.957 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 : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.822 | 5.822 | 5.822 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204 0 -3058.4815 0 -3058.4815 -8564.5813 14825.418 1204 0 -3058.7779 0 -3058.7779 -1371.0434 14707.498 Loop time of 21.5891 on 1 procs for 1000 steps with 857 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3058.4815283 -3058.77793597 -3058.77793597 Force two-norm initial, final = 103.305 0.00727965 Force max component initial, final = 76.9304 0.005475 Final line search alpha, max atom move = 0.221618 0.00121336 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.119 | 21.119 | 21.119 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3522 | | | 1.63 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11169 ave 11169 max 11169 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: 363112 ave 363112 max 363112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363112 Ave neighs/atom = 423.701 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 8 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 5.96 | 5.96 | 5.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3058.7779 0 -3058.7779 -1371.0434 Loop time of 9.53674e-07 on 1 procs for 0 steps with 857 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: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11225 ave 11225 max 11225 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: 363686 ave 363686 max 363686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363686 Ave neighs/atom = 424.371 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) = 5.96 | 5.96 | 5.96 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 -3058.7779 -3058.7779 42.487109 85.23562 4.0612573 -1371.0434 -1371.0434 -0.15012886 -4112.3867 -0.59344464 2.5317723 730.49973 Loop time of 1.90735e-06 on 1 procs for 0 steps with 857 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: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11225 ave 11225 max 11225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181843 ave 181843 max 181843 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363686 ave 363686 max 363686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363686 Ave neighs/atom = 424.371 Neighbor list builds = 0 Dangerous builds = 0 857 -3058.77793597014 eV 2.53177225142301 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25