LAMMPS (24 Jan 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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -44.1472 0) to (54.0646 44.1472 8.94883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.18427 5.44235 5.96589 Created 1756 atoms create_atoms CPU = 0.00199986 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.18427 5.44235 5.96589 Created 1756 atoms create_atoms CPU = 0.010824 secs 1756 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 13 21 3 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 atoms, new total = 3456 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 7.902 | 7.902 | 7.902 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11140.652 0 -11140.652 366.66153 68 0 -11254.675 0 -11254.675 -16379.701 Loop time of 3.08742 on 1 procs for 68 steps with 3456 atoms 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11140.6521076 -11254.663537 -11254.6746017 Force two-norm initial, final = 54.044 0.410188 Force max component initial, final = 7.46983 0.0562409 Final line search alpha, max atom move = 1 0.0562409 Iterations, force evaluations = 68 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0185 | 3.0185 | 3.0185 | 0.0 | 97.77 Neigh | 0.042296 | 0.042296 | 0.042296 | 0.0 | 1.37 Comm | 0.013365 | 0.013365 | 0.013365 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01325 | | | 0.43 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12511 ave 12511 max 12511 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: 769586 ave 769586 max 769586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769586 Ave neighs/atom = 222.681 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.903 | 7.903 | 7.903 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -11254.675 0 -11254.675 -16379.701 42718.084 80 0 -11258.437 0 -11258.437 -333.50542 42130.278 Loop time of 0.406857 on 1 procs for 12 steps with 3456 atoms 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11254.6746017 -11258.4370759 -11258.4371563 Force two-norm initial, final = 716.48 1.24004 Force max component initial, final = 627.96 0.681381 Final line search alpha, max atom move = 0.000380805 0.000259473 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37267 | 0.37267 | 0.37267 | 0.0 | 91.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027466 | 0.027466 | 0.027466 | 0.0 | 6.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006722 | | | 1.65 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12573 ave 12573 max 12573 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: 771396 ave 771396 max 771396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771396 Ave neighs/atom = 223.205 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 8.041 | 8.041 | 8.041 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11258.437 0 -11258.437 -333.50542 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 atoms 157.3% 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12638 ave 12638 max 12638 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: 773912 ave 773912 max 773912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773912 Ave neighs/atom = 223.933 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) = 8.041 | 8.041 | 8.041 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 -11258.437 -11258.437 53.46943 88.294355 8.9239233 -333.50542 -333.50542 -25.627068 -960.97009 -13.919088 2.3305654 1755.4038 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12638 ave 12638 max 12638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 386956 ave 386956 max 386956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 773912 ave 773912 max 773912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773912 Ave neighs/atom = 223.933 Neighbor list builds = 0 Dangerous builds = 0 3456 -11258.4371562712 eV 2.33056538432847 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04