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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -45.0219 0) to (22.5091 45.0219 3.70048) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.25848 4.25848 3.70048 Created 297 atoms create_atoms CPU = 8.60691e-05 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.25848 4.25848 3.70048 Created 297 atoms create_atoms CPU = 5.19753e-05 secs 297 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 24 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 583 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2299.412 0 -2299.412 4641.3298 50 0 -2323.1604 0 -2323.1604 -14755.731 Loop time of 0.187241 on 1 procs for 50 steps with 583 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2299.41204233 -2323.15886356 -2323.16037548 Force two-norm initial, final = 46.7835 0.183387 Force max component initial, final = 16.8147 0.0841277 Final line search alpha, max atom move = 1 0.0841277 Iterations, force evaluations = 50 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1805 | 0.1805 | 0.1805 | 0.0 | 96.40 Neigh | 0.0025699 | 0.0025699 | 0.0025699 | 0.0 | 1.37 Comm | 0.0026476 | 0.0026476 | 0.0026476 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001525 | | | 0.81 Nlocal: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5227 ave 5227 max 5227 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: 84210 ave 84210 max 84210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84210 Ave neighs/atom = 144.443 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) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -2323.1604 0 -2323.1604 -14755.731 7500.1514 352 0 -2353.5842 0 -2353.5842 36052.015 6656.3718 Loop time of 0.873722 on 1 procs for 302 steps with 583 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.16037548 -2353.58194169 -2353.58417466 Force two-norm initial, final = 95.4796 2.95445 Force max component initial, final = 89.3783 1.68648 Final line search alpha, max atom move = 0.000285223 0.000481023 Iterations, force evaluations = 302 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82454 | 0.82454 | 0.82454 | 0.0 | 94.37 Neigh | 0.0090923 | 0.0090923 | 0.0090923 | 0.0 | 1.04 Comm | 0.0096931 | 0.0096931 | 0.0096931 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0304 | | | 3.48 Nlocal: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717 ave 5717 max 5717 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: 96748 ave 96748 max 96748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96748 Ave neighs/atom = 165.949 Neighbor list builds = 4 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.663 | 4.663 | 4.663 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2353.5842 0 -2353.5842 36052.015 Loop time of 2.14577e-06 on 1 procs for 0 steps with 583 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 | | 2.146e-06 | | |100.00 Nlocal: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717 ave 5717 max 5717 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: 96632 ave 96632 max 96632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96632 Ave neighs/atom = 165.75 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) = 4.663 | 4.663 | 4.663 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 -2353.5842 -2353.5842 18.605108 90.043857 3.9732994 36052.015 36052.015 -215.48299 108807.39 -435.85986 2.2079267 399.24147 Loop time of 9.53674e-07 on 1 procs for 0 steps with 583 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: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717 ave 5717 max 5717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96632 ave 96632 max 96632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96632 Ave neighs/atom = 165.75 Neighbor list builds = 0 Dangerous builds = 0 583 -2353.58417465744 eV 2.20792670246213 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01